cod-cif-tags.tsv

_150210	0.000	1	1.00	1	1 7231964 ⏎PROBLEM: Check Calcd Resid. Dens. 1.02A From Mo8 -3.72 eA-3⏎RESPONSE: There is no twin law detected for this structure.  The ch[...]
_[local]_alternative_name_id	0.036	2	2.02	3	189 1008725 2	189 1008725 1	4 9003548 3
_[local]_alternative_name_source	0.036	2	2.02	3	382 1008725 AMCSD
_[local]_alternative_name_source_id	0.036	1	2.01	3	380 1008725 {412 - 20990}
_[local]_alternative_name_status	0.001	2	2.25	3	5 9003457 current	4 9003457 old
_[local]_alternative_name_type	0.036	2	2.02	3	382 1008725 mineral
_[local]_alternative_name_value	0.036	2	2.02	3	16 9004086 {line}	366 1008725 {word}	/137	25 9001232 Fluorapatite	25 9001232 Apatite-(CaF)	21 9001233 Hydroxylapatite	21 9001233 Apatite-(CaOH)	14 9003728 Ferrocolumbite
_[local]_atom_site_publication_n	0.000	17	17.00	17	8 6000235 0.5	6 6000235 1.0	3 6000235 0.25
_[local]_bilbao_database_code	0.001	1	1.00	1	1 4331463 7672EIOKda	1 4331462 7642ERK6cb	1 4331460 7682EhswuI	1 4331461 7632EHxUJP	1 4331459 7692EnEyxG	1 4331458 7702ErUBnh	1 4331457 7622EyltwI
_[local]_cod_related_entry_relation	0.000	1	1.00	1	1 9000119 instance_of
_[local]_cod_related_entry_relation_comments	0.000	1	1.00	1	1 9000119 Wikidata relation P31
_[local]_diffrn_data_points	0.000	1	1.00	1	1 1542303 7500
_[local]_theoretical_method_dft_basis-functions	0.000	1	1.00	1	1 3000024 APW+lo
_[local]_theoretical_method_dft_functional	0.000	1	1.00	1	1 3000024 PBE
_[local]_theoretical_method_dft_method	0.000	1	1.00	1	1 3000024 all-electron
_[local]_theoretical_structure_prediction_strategy	0.000	1	1.00	1	1 3000024 evolutionary algorithm
__vrf_plat026_1_sq	0.000	1	1.00	1	1 1572632 ⏎PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check ⏎RESPONSE: The crystal quality is not very good, we [...]
__vrf_plat926_co1	0.000	1	1.00	1	1 7061139 ⏎PROBLEM: Reported and Calculated   R1 Differ by .........    -0.0067 Check.⏎RESPONSE: Due to the application of extinction corr[...]
__vrf_plat927_co1	0.000	1	1.00	1	1 7061139 ⏎PROBLEM: Reported and Calculated  wR2 Differ by .........    -0.0113 Check.⏎RESPONSE: Due to the application of extinction corr[...]
_absolute_chemical_configuration	0.000	1	1.00	1	2 7035333 rmad
_absolute_configuration_of_chiral_atoms	0.001	1	1.00	1	1 7042362 C13(R)	1 7037247 c13(R)	1 7037246 c13(S); c43(S)	1 7037248 c13(S)	1 7037245 c13(R); c43(R)
_absolute_structure_configuration	0.000	1	1.00	1	1 7215351 unk
_absorpt_process_ref	0.000	1	1.00	1	1 7115143 ⏎ [X-Shape a Crystal Optimisation for Numerical Absorption Corrections Revision⏎ 1.01 July 1996 STOE and Cie GMBH 1996]	1 7051011 ⏎ [X-Shape a Crystal Optimisation for Numerical Absorption Corrections ⏎ Revision 1.01 July 1996 STOE and Cie GMBH 1996]
_abstract	0.000	1	1.00	1	1 7010650 ⏎VO(acac-NME2)2 exists as a discrete mononulear complex with the vanadium'⏎atom in a distorted square pyramidal coordination env[...]
_additional_information_molecular_formula	0.000	1	1.00	1	1 4130335 ⏎The crystal is a phase mixture, for which the major component⏎has the nitrato group attached to C17 with an occupancy of 0.886([...]
_addsym_pseudo/new_space_group	0.000	1	1.00	1	1 7220752 Pbca
_alert_a_response_comment	0.000	1	1.00	1	1 4064031 ⏎Although the extent of data collection is only 92 % the⏎quality of data is excellent.
_alert_c_comments_reply_lhd324	0.000	1	1.00	1	1 4334599 ⏎⏎DIFX01 and DIF02  - Electron density within 1.1 angstroms of Pt atoms.⏎⏎PLAT094  Alert C ratio of max/min electron density is [...]
_alert_comments	0.001	1	1.00	1	2 4079386 ⏎The A-level alert for this structure arises from atoms with unusual thermal ellipsoids.⏎Instead of adding restraints, we prefer[...]	1 4078931 ⏎Platon program Squeeze used to render the diffusely scattered and disordered cocrystallized solvent.⏎  The authors of CHECKCIF [...]
_alert_comments_	0.001	1	1.00	1	2 4079380 ⏎The handling of SQUEEZE data gives rise to A alerts because of the ⏎atom site/formula discrepancies.  CHECKCIF intends to corre[...]	1 4079384  ⏎The A-level alert arises from the overall weakness of data and our inability⏎to obtain an acceptable (by CHECKCIF standards) a[...]
_alert_response	0.001	1	1.00	1	1 7239970 ⏎Alert B ABSMU01, DENSD01, Alert C CHEMW01, CHEMW03, Alert G PLAT 042, 044, 051, 068 Calculated and ⏎Reported Values for formula[...]	1 7219463 ⏎Alert C CHEMW03, DENSD01, PLat 041, 068, Calculated and Reported Values⏎for formula, denisty, molecular mass and F000 value.⏎Re[...]	1 7056587 ⏎Alert c CHEMW03, PLAT094, Alert G FORMU01, CELLZ01, PLAT041, PLAT042, PLATO68, for difference in calculated and reported Values[...]	1 7028467 ⏎Alert C CHEMW01, CHEMW03, DENSD01, PLAT046, PLAT068 Calculated and ⏎Reported Values for formula, absorption coefficient, molecu[...]	1 7017792 ⏎Alert C CHEMW03, PLat 041, 043, 044, 068, Calculated and⏎Reported Values for formula, denisty, molecular mass and F000 value.⏎R[...]	1 7017791 ⏎Alert C CHEMW03, DENSD01, PLat 041, 043, 046, 068, Calculated and Reported Values⏎for formula, denisty, molecular mass and F000[...]	1 7017790 ⏎Alert C PLat 041, 044, 068, Calculated and Reported Values⏎for formula, denisty, molecular mass and F000 value.⏎Response⏎A wate[...]
_amcsd_formula_title	0.621	1	1.00	1	656 9002385 {line}	2579 1000058 {word}
_atom_dummy_fract_x	0.005	1	2.29	5	55 1501756 {-0.3351 - 0.881}	/21	17 1501756 0	6 2019354 0.3809	6 2019354 0.3479	6 2019354 0.1939	2 1501756 -0.119
_atom_dummy_fract_y	0.005	1	2.29	5	12 1502675 0	6 2019354 0.3351	6 2019354 0.1675	6 2019354 0.4709	6 1501756 1	5 1501756 0.5	1 1552785 0.283	1 4026069 0.489291	1 1552785 -0.45	1 1552785 -0.569	1 1548377 0.36	1 4026068 0.87	1 1552785 -0.466	1 1548377 0.337	1 1502676 0.424602	1 1548377 0.37	1 4026068 0.3837	1 4026070 0.5468	1 1502676 0.023753	1 4026067 0.9017
_atom_dummy_fract_z	0.005	1	2.29	5	55 1501756 {-0.294 - 1.083}	/22	16 1501756 0	6 2019354 0.0385	6 2019354 0.1758	6 2019354 0.2227	2 1501756 0.5
_atom_dummy_label	0.005	1	2.29	5	24 1501756 DUM0	14 1501756 DUM1	11 1501756 DUM2	3 1501756 DUM4	3 1501756 DUM3
_atom_local_axes_atom0	0.069	1	40.11	529	14439 1501708 {word}
_atom_local_axes_atom1	0.069	1	40.11	529	14439 1501708 {word}
_atom_local_axes_atom2	0.069	1	40.11	529	14439 1501708 {word}
_atom_local_axes_atom_label	0.058	1	37.28	140	11183 1501708 {word}
_atom_local_axes_ax1	0.069	1	40.11	529	14439 1501708 {word}	/24	10693 1501708 Z	3233 1501708 X	136 2105298 bX
_atom_local_axes_ax2	0.069	1	40.11	529	14439 1501708 {word}	/21	12498 1501708 Y	1064 1506822 X	844 4107575 y	8 2300670 Z
_atom_local_axes_label	0.009	8	59.53	529	2917 1504375 {word}
_atom_local_dummy_fract_x	0.002	1	2.33	5	7 1544749 0	3 1565829 1	1 1565827 0.042	1 1565827 0.2644	1 1565831 0.5	1 1565829 0.024	1 1565827 0.726	1 1564498 0.23939195	1 1564498 0.13138592	1 1550148 0.3908	1 7243378 0.144202	1 1565827 1.0	1 1550148 0.3841	1 1550148 0.3409	1 1565829 0.7508	1 1550148 0.3534	1 1565829 0.2492	1 1565829 0.8255	1 7243373 0.365403	1 7243378 0.220329
_atom_local_dummy_fract_y	0.002	1	2.33	5	9 1544749 0	2 1565829 1	1 1565829 0.4856	1 1565829 0.4455	1 1550148 0.4935	1 1564498 0.19321405	1 1565827 0.542	1 1564498 0.2289258	1 1565827 1.0	1 1550148 0.5711	1 7243378 0.866543	1 1565827 0.5007	1 1550148 0.4325	1 1565827 0.1955	1 1550148 0.5127	1 1565829 0.742	1 1565829 0.9856	1 7243373 0.10712	1 7243378 0.321889
_atom_local_dummy_fract_z	0.002	1	2.33	5	7 1544749 0	3 1565829 1	1 1564498 0.44132884	1 1565827 0.274	1 1550148 0.673	1 1565827 0.0584	1 1565827 0.3045	1 1565829 0.2079	1 1565827 1.0	1 1550148 0.329	1 7243378 0.028412	1 1564498 0.50052318	1 1550148 0.5811	1 1550148 0.4204	1 1565829 0.6916	1 1565829 0.5801	1 1565829 0.8084	1 1565831 0.5	1 7243373 0.216447	1 7243378 0.182128
_atom_local_dummy_label	0.002	1	2.33	5	12 1544749 DUM0	7 1550148 DUM1	5 1550148 DUM2	3 1550148 DUM3	1 1565829 DUM4
_atom_rho_multipole_atom_label	0.058	1	37.05	140	11183 1501708 {word}	80 7120061 {0 - 4}
_atom_rho_multipole_coeff_P00	0.065	1	38.07	202	12945 1501708 {-0.15 - 6}	/42	11080 1501708 0	1165 1504375 0.00	608 1569763 0.
_atom_rho_multipole_coeff_P1-1	0.065	1	38.07	202	12945 1501708 {-1 - 8}
_atom_rho_multipole_coeff_P10	0.065	1	38.07	202	12945 1501708 {-1.05 - 4.259}
_atom_rho_multipole_coeff_P11	0.065	1	38.07	202	5 7120061 {word}	12940 1501708 {-0.84 - 4.259}
_atom_rho_multipole_coeff_P2-1	0.065	1	38.07	202	12945 1501708 {-1.26 - 4.259}
_atom_rho_multipole_coeff_P2-2	0.065	1	38.07	202	12945 1501708 {-1.24 - 4.259}
_atom_rho_multipole_coeff_P20	0.065	1	38.07	202	4 7120061 {word}	12941 1501708 {-1.35 - 4.259}
_atom_rho_multipole_coeff_P21	0.065	1	38.07	202	12945 1501708 {-1.32 - 7}
_atom_rho_multipole_coeff_P22	0.065	1	38.07	202	4 7120061 {word}	12941 1501708 {-1.82 - 4}
_atom_rho_multipole_coeff_P3-1	0.065	1	38.07	202	12945 1501708 {-0.561 - 8}
_atom_rho_multipole_coeff_P3-2	0.065	1	38.07	202	4 7120061 {word}	12941 1501708 {-0.73 - 3.176}
_atom_rho_multipole_coeff_P3-3	0.065	1	38.07	202	12945 1501708 {-0.64 - 3.176}
_atom_rho_multipole_coeff_P30	0.065	1	38.07	202	12945 1501708 {-0.59 - 6}
_atom_rho_multipole_coeff_P31	0.065	1	38.07	202	4 7120061 {word}	12941 1501708 {-0.44 - 4.466}
_atom_rho_multipole_coeff_P32	0.065	1	38.07	202	12945 1501708 {-0.472 - 4.466}
_atom_rho_multipole_coeff_P33	0.065	1	38.07	202	12945 1501708 {-0.53 - 8}
_atom_rho_multipole_coeff_P4-1	0.065	1	38.07	202	12945 1501708 {-0.35 - 4.466}	/894	9801 1501708 0	1082 1504375 0.00	549 1569763 0.
_atom_rho_multipole_coeff_P4-2	0.065	1	38.07	202	12945 1501708 {-0.41 - 7}
_atom_rho_multipole_coeff_P4-3	0.065	1	38.07	202	4 7120061 {word}	12941 1501708 {-0.48 - 4}
_atom_rho_multipole_coeff_P4-4	0.065	1	38.07	202	12945 1501708 {-0.29 - 6}
_atom_rho_multipole_coeff_P40	0.065	1	38.07	202	4 7120061 {word}	12941 1501708 {-0.51 - 4.466}
_atom_rho_multipole_coeff_P41	0.065	1	38.07	202	12945 1501708 {-0.29 - 4}	/847	9899 1501708 0	1084 1504375 0.00	552 1569763 0.
_atom_rho_multipole_coeff_P42	0.065	1	38.07	202	4 7120061 {word}	12941 1501708 {-0.38 - 4.259}
_atom_rho_multipole_coeff_P43	0.065	1	38.07	202	12945 1501708 {-0.6201 - 4.259}	/972	9669 1501708 0	1059 1504375 0.00	546 1569763 0.
_atom_rho_multipole_coeff_P44	0.065	1	38.07	202	12945 1501708 {-0.4 - 4.259}
_atom_rho_multipole_coeff_Pv	0.065	1	38.07	202	12945 1501708 {-0.9061 - 18}
_atom_rho_multipole_configuration	0.000	10	10.00	10	5 2019353 1s^2^, 2s^2^, 2p^4^	2 2019353 1s^1^	2 2019353 1s^2^, 2s^1^	1 2019353 1s^2^, 2s^2^, 2p^6^, 3s^2^, 3p^4^
_atom_rho_multipole_core_source	0.000	10	10.00	10	9 2019353  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data⏎Tables, 14, 177-478.	1 2019353  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data⏎  Tables, 14, 177-478.
_atom_rho_multipole_kappa	0.058	1	37.05	140	4 7120061 {word}	11259 1501708 {-0.0965 - 4.466}
_atom_rho_multipole_kappa_dprime0	0.006	8	39.53	95	1265 1504375 {0.622 - 1.49}	/74	432 1505063 1.20	198 1504375 1.00	132 1506822 0.97	68 4504705 1.2	36 4115330 0.875(5)
_atom_rho_multipole_kappa_dprime1	0.006	8	39.53	95	1265 1504375 {0.62 - 1.49}	/42	453 1505063 1.20	223 1504375 1.00	132 1506822 0.97	85 4504705 1.2	43 1504375 0.88
_atom_rho_multipole_kappa_dprime2	0.006	8	39.53	95	1265 1504375 {0.62 - 1.49}	/42	453 1505063 1.20	223 1504375 1.00	132 1506822 0.97	85 4504705 1.2	43 1504375 0.88
_atom_rho_multipole_kappa_dprime3	0.006	8	39.53	95	1265 1504375 {0.62 - 1.49}	/42	453 1505063 1.20	223 1504375 1.00	132 1506822 0.97	85 4504705 1.2	43 1504375 0.88
_atom_rho_multipole_kappa_dprime4	0.006	8	39.53	95	1265 1504375 {0 - 18}	/48	357 1505063 1.20	209 1504375 1.00	132 1506822 0.97	88 7207510 1.200000(0)	77 4504705 1.2	43 1504375 0.88
_atom_rho_multipole_kappa_prime	0.007	8	40.24	95	1368 1504375 {0.799 - 1.27}	/167	331 1505063 1.20	87 1504375 1.00	59 1504375 1.01
_atom_rho_multipole_kappa_prime0	0.055	1	37.03	140	10664 1501708 {0.299 - 1.5}
_atom_rho_multipole_kappa_prime1	0.057	1	36.94	140	11007 1501708 {0 - 8}
_atom_rho_multipole_kappa_prime2	0.055	1	37.05	140	10633 1501708 {0.29886 - 1.5}
_atom_rho_multipole_kappa_prime3	0.055	1	37.05	140	10633 1501708 {0.29886 - 5.2}
_atom_rho_multipole_kappa_prime4	0.055	1	37.05	140	10633 1501708 {0 - 3.24}
_atom_rho_multipole_label	0.006	8	39.53	95	1265 1504375 {word}	/405	29 1504375 C(2)
_atom_rho_multipole_radial_slater_n0	0.032	2	37.05	140	3341 1501730 2	2402 1501730 0	187 1501756 4	138 1569763 1	59 7120061 0.	16 1564498 6	15 1501756 10	9 7120061 -0.	8 2021751 8	3 7120061 3.176	3 7120061 2.000	2 2105489 5	1 7120061 4.259	1 7120061 3	1 7120061 4.466	1 4345174 12
_atom_rho_multipole_radial_slater_n1	0.032	2	37.05	140	3333 1501730 2	2547 1501730 1	182 1501756 4	57 7120061 0.	24 1564498 6	15 1501756 10	8 7120061 -0.	8 2021751 8	2 7120061 4.	2 7120061 3.176	1 7120061 1.204	1 7120061 7.	1 4345174 12	1 7120061 0.917	1 2300198 0	1 7120061 0.958	1 7120061 4.466	1 7120061 2.000	1 7120061 0.897
_atom_rho_multipole_radial_slater_n2	0.032	2	37.05	140	5862 1501730 2	194 1501756 4	58 7120061 0.	20 1564498 6	15 1501756 10	8 2021751 8	6 7120061 -0.	4 7120061 3.176	4 2105489 7	3 7120061 2.000	3 2019353 0	2 7120061 1.009	1 7120061 H102B	1 7120061 C3	1 4345174 12	1 7120061 4.466	1 7120061 1.022	1 7120061 1.005	1 7120061 H11B	1 7120061 H72
_atom_rho_multipole_radial_slater_n3	0.032	2	37.05	140	5719 1501730 3	166 1501756 4	141 1569763 2	65 7120061 0.	54 1564498 6	15 1501756 10	12 2021751 8	4 7120061 3.176	3 7120061 2.000	3 7120061 -0.	3 2019353 0	1 4345174 12	1 7120061 4.466
_atom_rho_multipole_radial_slater_n4	0.032	2	37.05	140	5885 1501730 4	141 1569763 2	57 7120061 0.	44 2019353 8	22 1564498 6	15 1501756 10	8 7120061 -0.	3 2019353 0	2 7120061 2.000	2 7120061 3.176	1 7120061 0.779	1 7120061 1.077	1 4345174 12	1 7120061 1.	1 7120061 4.	1 7120061 0.842	1 7120061 0.881	1 7120061 6.
_atom_rho_multipole_radial_slater_zeta0	0.032	2	37.05	140	4 7120061 {word}	6183 1501730 {0 - 18}	/78	2119 1501730 2	1846 1501730 3.1762	398 1501730 4.466	257 1501730 3.83936
_atom_rho_multipole_radial_slater_zeta1	0.032	2	37.05	140	6187 1501730 {0 - 15.813}	/72	2119 1501730 2	1846 1501730 3.1762	398 1501730 4.466	257 1501730 3.83936
_atom_rho_multipole_radial_slater_zeta2	0.032	2	37.05	140	6187 1501730 {0 - 15.813}	/77	2119 1501730 2	1846 1501730 3.1762	398 1501730 4.466	257 1501730 3.83936
_atom_rho_multipole_radial_slater_zeta3	0.032	2	37.05	140	4 7120061 {word}	6183 1501730 {0 - 15.813}	/78	2120 1501730 2	1846 1501730 3.1762	398 1501730 4.466	257 1501730 3.83936
_atom_rho_multipole_radial_slater_zeta4	0.032	2	37.05	140	6187 1501730 {0 - 15.813}	/72	2121 1501730 2	1846 1501730 3.1762	398 1501730 4.466	257 1501730 3.83936
_atom_rho_multipole_valence_source	0.000	10	10.00	10	10 2019353  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data⏎Tables, 14, 177-478.
_atom_site_B_iso_or_equiv	0.516	1	20.33	650	174 2003381 {word}	54454 1000023 {-5 - 1898}
_atom_site_Cartn_x	0.000	164	164.00	164	164 2100852 {-0.54 - 16.943}
_atom_site_Cartn_y	0.000	164	164.00	164	164 2100852 {-4.018 - 24.749}
_atom_site_Cartn_z	0.000	164	164.00	164	164 2100852 {-5.904 - 9.977}
_atom_site_Fourier_wave_vector_seq_id	0.051	1	3.77	40	998 1101062 {0 - 40}	/41	265 1101062 1	188 1545111 2	126 1545111 3	82 1559957 4	58 1562778 5	47 1562778 6
_atom_site_Fourier_wave_vector_x	0.019	1	2.68	12	268 1101062 {-1.444 - 8.33333}	/101	132 1101062 0.00000	6 2104450 0.50000
_atom_site_Fourier_wave_vector_y	0.003	1	3.25	10	38 1101062 0.00000	4 7708274 0.49736	3 7708274 -0.49736	1 7202742 -0.22222	1 4331457 -0.23320	1 4331457 0.56440	1 4331457 0.79760	1 7202742 0.22222	1 4331457 1.36200	1 4307095 0.36400
_atom_site_Fourier_wave_vector_z	0.019	1	2.68	12	268 1101062 {-3.6381 - 8.8}	/153	87 2100428 0.00000	4 7708274 0.49736
_atom_site_U_Fourier_atom_site_label	0.027	6	120.00	1140	16680 1549598 {word}	/478	576 1549598 O1
_atom_site_U_Fourier_param_cos	0.027	6	120.00	1140	16680 1549598 {-0.282 - 0.23}
_atom_site_U_Fourier_param_sin	0.027	6	120.00	1140	16680 1549598 {-619.609 - 0.534}
_atom_site_U_Fourier_tens_elem	0.027	6	120.00	1140	2780 1549598 U23	2780 1549598 U13	2780 1549598 U12	2780 1549598 U33	2780 1549598 U22	2780 1549598 U11
_atom_site_U_Fourier_wave_vector_seq_id	0.027	6	120.00	1140	16680 1549598 {0 - 20}	/21	7326 1549598 1	4272 1556743 2	2796 1559957 3	912 1559957 4	264 1562778 5
_atom_site_U_iso_or_equiv	95.940	1	74.53	13188	284 1511760 {word}	37218181 1000000 {-7.15 - 1200}
_atom_site_Wyckoff_symbol	1.494	1	17.36	427	134967 1000002 {word}	/73	36309 1000002 e	34083 1000028 i	22328 1000025 a	11777 1000017 c	11304 1000027 f	5093 1000022 d
_atom_site_adp_type	82.919	1	81.68	13188	35255289 1000001 {word}	/24	19019927 1000001 Uani	16227368 1000001 Uiso	4760 1004149 Biso
_atom_site_anharm_details	0.004	1	1.00	1	11 1501756 ⏎The atomic anharmonic pdf is approximated by a Gram-Charlier expansion⏎about the harmonic pdf, according to the expression :⏎ ⏎[...]	7 1552785 ⏎The atomic anharmonic pdf is approximated by a Gram-Charlier expansion⏎about the harmonic pdf, according to the expression :⏎⏎ [...]	2 7243373 ⏎The atomic anharmonic pdf is approximated by a Gram-Charlier expansion⏎about the harmonic pdf, according to the expression :⏎  [...]	1 7218036 ⏎⏎The atomic anharmonic pdf is approximated by a Gram-Charlier expansion⏎⏎about the harmonic pdf, according to the expression :⏎[...]	1 1502714 ⏎The atomic anharmonic pdf is approximated by a Gram-Charlier expansion⏎about the harmonic pdf, according to the expression :⏎ ⏎[...]
_atom_site_anharm_gc_c_111	0.027	1	4.65	18	651 1501708 {-0.008 - 0.008}	/508	32 2104980 0
_atom_site_anharm_gc_c_1111	0.000	6	6.00	6	1 2108907 -0.000108(3)	1 2108907 0.000120(3)	1 2108907 0.000201(3)	1 2108907 -0.000071(3)	1 2108907 0.000158(3)	1 2108907 0.000093(3)
_atom_site_anharm_gc_c_1112	0.000	6	6.00	6	1 2108907 0.000009(6)	1 2108907 -0.000034(6)	1 2108907 0.000137(6)	1 2108907 0.000021(6)	1 2108907 -0.000032(6)	1 2108907 0.000002(6)
_atom_site_anharm_gc_c_1113	0.000	6	6.00	6	1 2108907 -0.000150(13)	1 2108907 0.000099(13)	1 2108907 0.000343(13)	1 2108907 0.000360(13)	1 2108907 -0.000225(13)	1 2108907 0.000184(13)
_atom_site_anharm_gc_c_112	0.027	1	4.65	18	651 1501708 {-0.019 - 0.039}	/504	36 1501756 0	7 2019356 0.00010(2)
_atom_site_anharm_gc_c_1122	0.000	6	6.00	6	1 2108907 -0.000134(4)	1 2108907 -0.000015(4)	1 2108907 0.000066(4)	1 2108907 0.000067(4)	1 2108907 0.000125(4)	1 2108907 0.000028(4)
_atom_site_anharm_gc_c_1123	0.000	6	6.00	6	1 2108907 -0.000036(19)	1 2108907 0.000178(19)	1 2108907 -0.000020(19)	1 2108907 -0.000108(19)	1 2108907 -0.000005(19)	1 2108907 -0.000022(19)
_atom_site_anharm_gc_c_113	0.027	1	4.65	18	651 1501708 {-0.024 - 0.025}	/509	32 1507140 0
_atom_site_anharm_gc_c_1133	0.000	6	6.00	6	1 2108907 -0.00064(3)	1 2108907 0.00032(3)	1 2108907 0.00082(3)	1 2108907 -0.00028(3)	1 2108907 0.00061(3)	1 2108907 0.00028(3)
_atom_site_anharm_gc_c_122	0.027	1	4.65	18	651 1501708 {-0.007 - 0.00198}	/503	33 1556888 0	11 1566505 -0.0
_atom_site_anharm_gc_c_1222	0.000	6	6.00	6	1 2108907 -0.000008(2)	1 2108907 0.000076(2)	1 2108907 0.000001(2)	1 2108907 0.000003(2)	1 2108907 0.000004(2)	1 2108907 0.000011(2)
_atom_site_anharm_gc_c_1223	0.000	6	6.00	6	2 2108907 -0.000032(10)	1 2108907 0.000069(10)	1 2108907 -0.000006(10)	1 2108907 0.000279(10)	1 2108907 0.000051(10)
_atom_site_anharm_gc_c_123	0.027	1	4.65	18	651 1501708 {-0.013 - 0.01}	/509	35 1501756 0	5 1502741 0.00000
_atom_site_anharm_gc_c_1233	0.000	6	6.00	6	1 2108907 -0.00041(3)	1 2108907 0.00031(3)	1 2108907 0.00000(3)	1 2108907 -0.00007(3)	1 2108907 -0.00005(3)	1 2108907 -0.00010(3)
_atom_site_anharm_gc_c_133	0.027	1	4.65	18	651 1501708 {-0.005 - 0.013}	/505	35 1504358 0	11 1566505 -0.0
_atom_site_anharm_gc_c_1333	0.000	6	6.00	6	1 2108907 0.00001(3)	1 2108907 0.00024(3)	1 2108907 0.00078(3)	1 2108907 0.00055(3)	1 2108907 -0.00028(3)	1 2108907 0.00021(3)
_atom_site_anharm_gc_c_222	0.027	1	4.65	18	651 1501708 {-0.00783 - 0.00298}	/496	35 1501756 0	7 2019354 0.00003(4)
_atom_site_anharm_gc_c_2222	0.000	6	6.00	6	1 2108907 -0.0000029(4)	1 2108907 0.0000136(4)	1 2108907 0.0000112(4)	1 2108907 0.0000182(4)	1 2108907 -0.0000181(4)	1 2108907 0.0000073(4)
_atom_site_anharm_gc_c_2223	0.000	6	6.00	6	1 2108907 -0.000076(3)	1 2108907 0.000028(3)	1 2108907 0.000030(3)	1 2108907 -0.000049(3)	1 2108907 0.000018(3)	1 2108907 -0.000012(3)
_atom_site_anharm_gc_c_223	0.027	1	4.65	18	651 1501708 {-0.003 - 0.004}	/517	33 1556888 0	9 1568832 -0.0
_atom_site_anharm_gc_c_2233	0.000	6	6.00	6	1 2108907 0.000011(10)	1 2108907 -0.000137(10)	1 2108907 0.000204(10)	1 2108907 0.000262(10)	1 2108907 0.000351(10)	1 2108907 0.000164(10)
_atom_site_anharm_gc_c_233	0.027	1	4.65	18	651 1501708 {-0.009 - 0.006}	/508	36 1501756 0	5 2019356 -0.000003(8)
_atom_site_anharm_gc_c_2333	0.000	6	6.00	6	1 2108907 0.00004(2)	1 2108907 -0.00002(2)	1 2108907 -0.00036(2)	1 2108907 -0.00056(2)	1 2108907 0.00005(2)	1 2108907 -0.00010(2)
_atom_site_anharm_gc_c_333	0.027	1	4.65	18	651 1501708 {-0.00354 - 0.003}	/501	32 1507140 0
_atom_site_anharm_gc_c_3333	0.000	6	6.00	6	1 2108907 0.000100(16)	1 2108907 -0.000338(16)	1 2108907 0.000413(16)	1 2108907 0.000973(16)	1 2108907 0.000573(16)	1 2108907 0.000388(16)
_atom_site_anharm_gc_c_label	0.027	1	4.65	18	651 1501708 {word}	/194	23 2108403 S(2)
_atom_site_anharm_gc_c_scale_factor	0.000	1	1.00	1	1 7701297 1000.0000000000000
_atom_site_anharm_gc_d_1111	0.020	1	2.59	16	275 1501708 {-0.000755 - 0.0037}	/252	7 2104980 0
_atom_site_anharm_gc_d_1112	0.020	1	2.59	16	275 1501708 {-0.004 - 0.0014}	/239	16 1501756 0	7 1568832 -0.0
_atom_site_anharm_gc_d_1113	0.020	1	2.59	16	275 1501708 {-0.0038 - 0.0012}	/244	13 2108892 0
_atom_site_anharm_gc_d_1122	0.020	1	2.59	16	275 1501708 {-0.00024 - 0.0017}	/250	8 2104980 0
_atom_site_anharm_gc_d_1123	0.020	1	2.59	16	275 1501708 {-0.0014 - 0.0017}	/227	16 1501756 0	9 1566505 -0.0
_atom_site_anharm_gc_d_1133	0.020	1	2.59	16	275 1501708 {-0.0026 - 0.000164}	/257	8 2311685 0
_atom_site_anharm_gc_d_1222	0.020	1	2.59	16	275 1501708 {-0.00143 - 0.0002}	/235	15 1501756 0	7 1568832 -0.0
_atom_site_anharm_gc_d_1223	0.020	1	2.59	16	275 1501708 {-0.0005 - 0.0006}	/237	15 1507140 0	4 1566508 0.0
_atom_site_anharm_gc_d_1233	0.020	1	2.59	16	275 1501708 {-0.0007 - 8.2e-05}	/238	20 1501756 0	7 1568832 -0.0
_atom_site_anharm_gc_d_1333	0.020	1	2.59	16	275 1501708 {-0.0022 - 0.001}	/241	13 2108892 0
_atom_site_anharm_gc_d_2222	0.020	1	2.59	16	275 1501708 {-0.000237124 - 0.00155}	/259	6 4326085 0
_atom_site_anharm_gc_d_2223	0.020	1	2.59	16	275 1501708 {-0.0003 - 0.0004}	/231	16 1501756 0	9 1566505 -0.0
_atom_site_anharm_gc_d_2233	0.020	1	2.59	16	275 1501708 {-7.2e-05 - 0.0011}	/254	9 1507140 0
_atom_site_anharm_gc_d_2333	0.020	1	2.59	16	275 1501708 {-0.000146 - 0.0004}	/237	14 1501756 0	9 1566505 -0.0
_atom_site_anharm_gc_d_3333	0.020	1	2.59	16	275 1501708 {-0.0005 - 0.0016}	/253	7 2311685 0
_atom_site_anharm_gc_d_label	0.020	1	2.59	16	275 1501708 {word}	/144	11 1568832 Au1A
_atom_site_anharm_gc_d_scale_factor	0.000	1	1.00	1	1 7701297 10000.000000000000
_atom_site_aniso_B_11	0.033	1	6.03	65	1044 1000048 {0.003 - 21.9}
_atom_site_aniso_B_12	0.033	1	6.03	65	1044 1000048 {-4.1 - 10.95}	/343	530 1000048 0.	48 1513961 0
_atom_site_aniso_B_13	0.033	1	6.03	65	1044 1000048 {-3.8 - 3.87}	/328	502 1000048 0.	79 1513961 0	9 4022314 -0.0010(1)
_atom_site_aniso_B_22	0.033	1	6.03	65	1044 1000048 {-0.0032 - 21.9}
_atom_site_aniso_B_23	0.033	1	6.03	65	1044 1000048 {-1.8 - 10.4}	/288	559 1000048 0.	74 1513961 0	10 4022314 0.0020(1)
_atom_site_aniso_B_33	0.033	1	6.03	65	1044 1000048 {-8.8 - 12.59}
_atom_site_aniso_U_11	87.510	1	43.45	2257	71 1504370 {word}	19790740 1000000 {-0.09 - 1330}
_atom_site_aniso_U_12	87.510	1	43.45	2257	414 1504370 {word}	19790205 1000000 {-1080 - 314}
_atom_site_aniso_U_13	87.510	1	43.45	2257	97 1504370 {word}	19790560 1000000 {-970 - 765}
_atom_site_aniso_U_22	87.510	1	43.45	2257	76 1504370 {word}	19790594 1000000 {-0.4 - 3400}
_atom_site_aniso_U_23	87.509	1	43.45	2257	215 1101145 {word}	19790343 1000000 {-659 - 1900}
_atom_site_aniso_U_33	87.510	1	43.45	2257	128 1504370 {word}	19790597 1000000 {-0.09 - 10242}
_atom_site_aniso_beta_11	0.000	4	4.00	4	3 4319054 0.007(1)	1 4319054 0.0069(7)
_atom_site_aniso_beta_12	0.000	4	4.00	4	4 4319054 0.0
_atom_site_aniso_beta_13	0.000	4	4.00	4	4 4319054 0.0
_atom_site_aniso_beta_22	0.000	4	4.00	4	1 4319054 0.007(1)	1 4319054 0.013(1)	1 4319054 0.0056(7)	1 4319054 0.019(1)
_atom_site_aniso_beta_23	0.000	4	4.00	4	2 4319054 0.0	1 4319054 0.0006(5)	1 4319054 -0.0006(7)
_atom_site_aniso_beta_33	0.000	4	4.00	4	1 4319054 0.0018(5)	1 4319054 0.0009(3)	1 4319054 0.0012(1)	1 4319054 0.0023(2)
_atom_site_aniso_label	87.536	1	43.44	2257	19791991 1000000 {word}	282 1508151 {-0.002 - 502}
_atom_site_aniso_ratio	0.013	19	94.91	231	8 4078343 {word}	6636 1100915 {-12.81 - 97.75}	/589	2863 1100915 1.00	657 4078341 0.00	29 1506369 1.71
_atom_site_aniso_type_symbol	0.738	1	24.53	720	94215 1004016 {word}	77 1550125 {-0.00025 - 110.85}	/254	52093 1100914 C	13307 1100914 O	5911 1100914 N	2711 1506454 F
_atom_site_aniso_u_11_esd	0.000	50	72.00	94	144 2108404 {1.1e-05 - 0.009402}	/110	5 2108404 0.000041
_atom_site_aniso_u_12_esd	0.000	50	72.00	94	144 2108404 {1e-05 - 0.008111}	/109	6 2108404 0.000042
_atom_site_aniso_u_13_esd	0.000	50	72.00	94	144 2108404 {1e-05 - 0.008379}	/111	6 2108404 0.000044
_atom_site_aniso_u_22_esd	0.000	50	72.00	94	144 2108404 {1.4e-05 - 0.015007}	/121	6 2108404 0.000050
_atom_site_aniso_u_23_esd	0.000	50	72.00	94	144 2108404 {1.1e-05 - 0.007286}	/113	5 2108404 0.000038
_atom_site_aniso_u_33_esd	0.000	50	72.00	94	144 2108404 {1.3e-05 - 0.01344}	/114	4 2108404 0.000058
_atom_site_attached_hydrogens	2.205	1	17.91	427	186268 1000017 0	9772 1000046 2	7104 1000036 1	1749 1000077 3	582 1000080 4	4 5900039 0.5	1 2000135 5
_atom_site_b_iso	0.000	8	24.00	40	20 7204406 3.570(6)	12 7204406 2.123(3)	8 7204406 1.90(3)	1 7204405 26(1)	1 7204405 44(2)	1 7204405 41(1)	1 7204405 9.6(2)	1 7204405 10.1(5)	1 7204405 10.7(2)	1 7204405 11.1(2)	1 7204405 10.5(1)
_atom_site_b_iso_or_	0.000	30	30.00	30	16 7055318 1.70(30)	13 7055318 2.04(36)	1 7055318 2.24(16)
_atom_site_biso_or_equiv	0.000	5	5.00	5	3 6000386 0.61(2)	1 6000386 0.54(4)	1 6000386 1.00(2)
_atom_site_calc_attached_atom	0.187	1	29.67	162	28698 1100914 {word}	234 2008293 {0 - 27}
_atom_site_calc_flag	84.205	1	80.56	3812	35310067 1000000 {word}	563 2008114 {0.25 - 4}	/43	21013098 1000000 d	14098307 1000000 calc	196140 1100052 c
_atom_site_chemical_conn_number	0.004	19	58.45	119	1169 1502658 {1 - 119}
_atom_site_constraints	0.002	1	1.73	5	5 2108325 U=U(F1)	2 4519032 U=U(O1)	2 1561480 occ=1-occ(Bi5)	2 1561480 occ=1-occ(Bi4)	2 1561480 x=x(Bi2), z=z(Bi2), occ=1-occ(Bi2), U=U(Bi2)	2 1561480 x=x(Bi1), z=z(Bi1), occ=1-occ(Bi1), U=U(Bi1)	1 4002659 U~13~=0	1 1561481 occ=1-occ(Bi3)	1 1561247 =1-occF(2)	1 1561247 =1-occ(F1)
_atom_site_cryst_adp2_u_11	0.000	7	7.00	7	1 2108998 0.025831	1 2108998 0.010789	1 2108998 0.023308	1 2108998 0.009367	1 2108998 0.025276	1 2108998 0.011235	1 2108998 0.012827
_atom_site_cryst_adp2_u_11_esu	0.000	7	7.00	7	4 2108998 0.000011	1 2108998 0.000824	1 2108998 0.000878	1 2108998 0.000930
_atom_site_cryst_adp2_u_12	0.000	7	7.00	7	1 2108998 -0.000023	1 2108998 0.000944	1 2108998 -0.001605	1 2108998 -0.001077	1 2108998 0.001769	1 2108998 0.005241	1 2108998 0.004463
_atom_site_cryst_adp2_u_12_esu	0.000	7	7.00	7	3 2108998 0.000009	1 2108998 0.000758	1 2108998 0.000884	1 2108998 0.000008	1 2108998 0.000793
_atom_site_cryst_adp2_u_13	0.000	7	7.00	7	1 2108998 0.005152	1 2108998 0.003918	1 2108998 0.000757	1 2108998 0.010536	1 2108998 0.001381	1 2108998 0.001111	1 2108998 0.001718
_atom_site_cryst_adp2_u_13_esu	0.000	7	7.00	7	3 2108998 0.000008	1 2108998 0.000721	1 2108998 0.000009	1 2108998 0.000724	1 2108998 0.000839
_atom_site_cryst_adp2_u_22	0.000	7	7.00	7	1 2108998 0.030367	1 2108998 0.031780	1 2108998 0.017895	1 2108998 0.011626	1 2108998 0.018065	1 2108998 0.027704	1 2108998 0.018637
_atom_site_cryst_adp2_u_22_esu	0.000	7	7.00	7	2 2108998 0.000013	2 2108998 0.000014	1 2108998 0.001024	1 2108998 0.000994	1 2108998 0.001094
_atom_site_cryst_adp2_u_23	0.000	7	7.00	7	1 2108998 0.000754	1 2108998 0.005762	1 2108998 0.000995	1 2108998 -0.003795	1 2108998 -0.000076	1 2108998 -0.000655	1 2108998 -0.000636
_atom_site_cryst_adp2_u_23_esu	0.000	7	7.00	7	4 2108998 0.000009	1 2108998 0.000808	1 2108998 0.000878	1 2108998 0.000973
_atom_site_cryst_adp2_u_33	0.000	7	7.00	7	1 2108998 0.009309	1 2108998 0.032364	1 2108998 0.018076	1 2108998 0.027190	1 2108998 0.007895	1 2108998 0.009269	1 2108998 0.008030
_atom_site_cryst_adp2_u_33_esu	0.000	7	7.00	7	2 2108998 0.000012	2 2108998 0.000011	1 2108998 0.001053	1 2108998 0.001174	1 2108998 0.001028
_atom_site_cryst_adp2_u_label	0.000	7	7.00	7	1 2108998 H4	1 2108998 O5	1 2108998 H1	1 2108998 H3	1 2108998 C1	1 2108998 O2	1 2108998 O1
_atom_site_cryst_adp_type	0.000	7	7.00	7	7 2108998 Uani
_atom_site_cryst_disorder_group	0.000	7	7.00	7	7 2108998 0
_atom_site_cryst_label	0.000	7	7.00	7	1 2108998 H4	1 2108998 O5	1 2108998 H1	1 2108998 H3	1 2108998 C1	1 2108998 O2	1 2108998 O1
_atom_site_cryst_occupancy	0.000	7	7.00	7	7 2108998 1.000000
_atom_site_cryst_u_iso_or_equiv	0.000	7	7.00	7	1 2108998 0.027998	1 2108998 0.030310	1 2108998 0.012943	1 2108998 0.022084	1 2108998 0.009745	1 2108998 0.013083	1 2108998 0.013296
_atom_site_cryst_u_iso_or_equiv_esu	0.000	7	7.00	7	4 2108998 0.000012	1 2108998 0.000958	1 2108998 0.000990	1 2108998 0.001044
_atom_site_cryst_x	0.000	7	7.00	7	1 2108998 0.190347	1 2108998 0.130058	1 2108998 0.300305	1 2108998 0.403061	1 2108998 0.006162	1 2108998 0.242444	1 2108998 0.434843
_atom_site_cryst_x_esu	0.000	7	7.00	7	4 2108998 0.000006	1 2108998 0.000322	1 2108998 0.000317	1 2108998 0.000358
_atom_site_cryst_y	0.000	7	7.00	7	1 2108998 0.456136	1 2108998 0.698691	1 2108998 0.631165	1 2108998 0.521284	1 2108998 0.558829	1 2108998 0.742551	1 2108998 0.444113
_atom_site_cryst_y_esu	0.000	7	7.00	7	4 2108998 0.000011	1 2108998 0.000575	1 2108998 0.000591	1 2108998 0.000646
_atom_site_cryst_z	0.000	7	7.00	7	1 2108998 0.149828	1 2108998 0.112972	1 2108998 0.277153	1 2108998 0.448007	1 2108998 0.178524	1 2108998 0.463699	1 2108998 0.349875
_atom_site_cryst_z_esu	0.000	7	7.00	7	4 2108998 0.000003	1 2108998 0.000175	1 2108998 0.000184	1 2108998 0.000160
_atom_site_d_flag	0.000	46	46.00	46	46 4310200 d
_atom_site_description	0.000	6	6.00	6	4 7105364 A	2 7105364 M
_atom_site_disorder_assembly	17.854	1	38.52	1976	11 2012366 {line}	3541733 1004001 {word}	38081 1502027 {1 - 19}	/70	1957679 1004001 A	696318 1004001 B	316853 1004001 C	183310 1100708 D	110324 1100708 E
_atom_site_disorder_group	18.759	1	34.90	1860	7 7034203 {text}	9 2013740 {line}	1463 1100679 {word}	3406019 1004001 {-110 - 777}	/254	1518845 1004001 1	1333245 1004001 2	189654 1100730 -1	107848 1008859 3
_atom_site_disorder_group2	0.000	39	39.00	39	13 4065134 2	13 4065134 3	13 4065134 1
_atom_site_displace_Fourier_atom_site_label	0.049	3	87.84	888	22312 1101062 {word}	/984	825 1101062 O1
_atom_site_displace_Fourier_axis	0.049	3	87.84	888	7438 1101062 z	7437 1101062 y	7437 1101062 x
_atom_site_displace_Fourier_param_cos	0.049	3	87.84	888	2 1573359 {word}	22310 1101062 {-0.22 - 0.207}
_atom_site_displace_Fourier_param_sin	0.049	3	87.84	888	22312 1101062 {-0.295 - 20}
_atom_site_displace_Fourier_wave_vector_seq_id	0.049	3	87.84	888	22312 1101062 {0 - 40}	/41	7978 1101062 1	4759 1545111 2	3021 1545111 3	1896 1559957 4	872 1562778 5
_atom_site_displace_special_func_atom_site_label	0.004	1	3.17	9	73 2021892 {word}	/38	8 2100611 O2	6 2100549 O3	5 2100611 O1	5 2100549 Cr	3 2100218 Ni
_atom_site_displace_special_func_sawtooth_ax	0.004	1	3.17	9	73 2021892 {-1.5987 - 1.9737}	/30	23 2100426 0	5 2021892 0.001	4 2310031 1.5882	4 2310031 -1.4118	4 2100549 -0.0327	4 2100549 -0.0238	2 2100611 0.2424
_atom_site_displace_special_func_sawtooth_ay	0.004	1	3.17	9	42 2100218 0	4 2310050 0.001	4 2100549 -0.0044	2 2104694 -0.5625	2 2104694 -0.75	2 2104693 0.5625	2 2104694 -0.6875	2 2104693 0.5	2 2104693 0.375	1 2104170 -0.1545	1 2104171 -0.1265	1 4304362 -0.0091(4)	1 2100550 -0.0117(3)	1 2100218 -0.0037(11)	1 2100218 -0.0072(10)	1 4002590 0.019	1 2021892 0.029(3)	1 2107637 0.0001	1 4002590 0.0024(8)	1 4304362 -0.0104(7)
_atom_site_displace_special_func_sawtooth_az	0.004	1	3.17	9	41 2100611 0	4 2100549 0.0133	4 2100549 0.0057	4 2310050 -0.0563(8)	2 2100611 0.1061	2 2100611 0.1212	2 2100611 0.0909	2 2100218 0.009(3)	1 2100426 -0.0175	1 2100427 0.1557	1 2100427 0.1691	1 2100427 0.0206	1 2100218 0.0078(7)	1 2107637 -0.1918(10)	1 2100426 -0.1112	1 2100426 -0.1449	1 4002590 -0.0449(5)	1 2100550 0.0055(7)	1 2021892 -0.0097(11)	1 2100550 0.0089(2)
_atom_site_displace_special_func_sawtooth_c	0.004	1	3.17	9	73 2021892 {-0.03561 - 0.85981}	/21	22 2100426 0	10 2100426 0.25	9 2100427 0.5	5 2100218 0.75	4 2310031 -0.03561(5)	4 2310031 0.505138(19)	2 2310031 -0.00378(13)
_atom_site_displace_special_func_sawtooth_w	0.004	1	3.17	9	73 2021892 {0.0556 - 1}	/27	13 2100426 0.5	13 2021892 1	8 2310031 0.4706	4 2100611 0.4444	3 2100611 0.3333
_atom_site_dummy	0.000	8	8.00	8	4 2103187 0	1 2103187 0.1071(45)	1 2103187 0.0920(48)	1 2103187 0.0554(4)	1 2103187 0.0553(4)
_atom_site_fourier_wave_vector_q1_coeff	0.001	1	1.50	3	4 1573359 1	1 1573359 2	1 1573359 3
_atom_site_fract_symmform	0.002	2	2.78	6	11 1568391 0,0,Dz	5 1568391 Dx,0,0	4 1568394 Dx,Dy,Dz	2 1568397 0,Dy,0	1 1568394 0,Dy,Dz	1 1568394 Dx,0,Dz	1 1568393 Dx,Dy,0
_atom_site_fract_x	99.692	1	72.42	13188	37577835 1000000 {-20.7032 - 19.104}
_atom_site_fract_x_esd	0.000	50	72.00	94	144 2108404 {4e-06 - 0.000874}	/80	10 2108404 0.000019	10 2108404 0.000018	9 2108404 0.000016	6 2108404 0.000017
_atom_site_fract_y	99.692	1	72.42	13188	37577844 1000000 {-6.0526 - 250}
_atom_site_fract_y_esd	0.000	50	72.00	94	144 2108404 {4e-06 - 0.0008}	/81	10 2108404 0.000019	9 2108404 0.000014	8 2108404 0.000015	8 2108404 0.000016	6 2108404 0.000017
_atom_site_fract_z	99.692	1	72.42	13188	37577844 1000000 {-19.6532 - 39.833}
_atom_site_fract_z_esd	0.000	50	72.00	94	144 2108404 {2e-06 - 0.001002}	/78	17 2108404 0.000011	14 2108404 0.000009	9 2108404 0.000010	8 2108404 0.000008	5 2108413 0.000030
_atom_site_label	99.693	1	72.42	13188	37577754 1000000 {word}	272 1508151 {0 - 807}
_atom_site_occ_Fourier_atom_site_label	0.014	1	6.79	30	489 1549598 {word}	/193	49 1549598 O3	16 2310029 Ba2
_atom_site_occ_Fourier_param_cos	0.014	1	6.79	30	489 1549598 {-2.43 - 3.1461}	/295	91 2100612 0	8 2104214 -0.1902
_atom_site_occ_Fourier_param_sin	0.014	1	6.79	30	489 1549598 {-3.9765 - 2.76}	/213	216 1549598 0	9 2100706 0.2804
_atom_site_occ_Fourier_wave_vector_seq_id	0.014	1	6.79	30	286 1549598 1	124 1562777 2	47 1562777 3	27 1562777 4	2 7708274 7	2 7708274 5	1 2104418 0.9857(17)
_atom_site_occ_special_func_atom_site_label	0.026	1	10.78	140	1445 1101062 {word}	/565	54 2021890 O2
_atom_site_occ_special_func_crenel_c	0.026	1	10.78	140	1445 1101062 {-0.7056 - 1.3297}	/826	223 2100426 0	73 1562674 0.25	59 1562674 0.75
_atom_site_occ_special_func_crenel_w	0.026	1	10.78	140	1445 1101062 {0.0357 - 1}	/141	354 1559957 0.125	189 1101062 0.5	126 1559957 0.875	111 2102787 0.0417	80 2102788 0.0357	38 1566234 0.4
_atom_site_occupancy	96.143	1	74.00	13188	37034941 1000000 {-29 - 130}
_atom_site_occupancy_[sic]	0.002	4	10.75	36	60 2011922 (I)	11 4114836 2.00	11 4114836 1.00	10 2101999 1	4 2101999 .80	4 2101999 3	4 2101999 .20	4 2102123 4	3 2011923 0.40	3 2011923 0.60	3 2102123 8	3 7001328 1.25000	2 4114836 0.50	1 2201245 6	1 7001328 0.872(6)	1 2102124 2	1 7001328 1.229(4)	1 7001328 0.785(6)	1 7001328 1.00000	1 7001328 0.25000
_atom_site_occupancy_factor	0.000	22	22.00	22	18 7027276 0.5	4 7027276 1.0
_atom_site_occupancy_type_symbol_1	0.000	20	20.00	20	13 4311201 1.000	2 4311201 0.606	2 4311201 0.780	1 4311201 0.705	1 4311201 0.198	1 4311201 0.472
_atom_site_occupancy_type_symbol_2	0.000	7	7.00	7	2 4311201 0.394	2 4311201 0.220	1 4311201 0.295	1 4311201 0.802	1 4311201 0.528
_atom_site_oxford_special_azimuth	0.001	1	1.25	2	3 7024539 -0.7930	1 4069076 0.392(3)	1 4069076 0.395(3)
_atom_site_oxford_special_declination	0.001	1	1.25	2	3 7024539 0.6083	2 4069076 -0.722(3)
_atom_site_oxford_special_label	0.001	1	1.25	2	3 7024539 O100	1 4069076 H100	1 4069076 C100
_atom_site_oxford_special_size	0.001	1	1.25	2	1 7024541 1.349(13)	1 7024540 1.344(10)	1 7024539 1.362(11)	1 4069076 2.287(5)	1 4069076 1.355(5)
_atom_site_oxford_special_uiso	0.001	1	1.25	2	1 7024541 0.098(5)	1 7024540 0.111(4)	1 7024539 0.128(4)	1 4069076 0.210(2)	1 4069076 0.161(2)
_atom_site_refinement_disorder_assembly	0.000	208	208.00	208	68 4310120 2	68 4310120 1	24 4310120 4	24 4310120 5	24 4310120 3
_atom_site_refinement_disorder_group	0.000	17	112.50	208	104 4310120 2	104 4310120 1	17 4301060 -1
_atom_site_refinement_flag_posn	0.003	7	15.62	49	250 1556811 U
_atom_site_refinement_flags	52.723	1	40.84	3804	11208963 1000000 {word}	3 7014823 {0 - 0}	/102	8098134 1000000 R	855419 1004001 PR	429283 1004029 U
_atom_site_refinement_flags_adp	20.476	1	46.65	2299	4874527 1502027 U	79923 1500022 T	18125 1512248 TU	14 8106920 R
_atom_site_refinement_flags_occupancy	10.965	1	28.26	1282	1613108 1502027 P
_atom_site_refinement_flags_posn	25.733	1	48.81	2654	4876216 1101114 R	780402 1502027 D	544086 1513379 GR	172055 1504399 G	92115 1500022 S	38699 1511954 DG	15622 1502867 DR	13063 1513341 DS	3814 1500022 RS	1574 1518348 DGR	201 1552936 GS	138 1514152 DRS	101 1552055 DGS	14 8106920 calc	10 1551427 GRS	3 7055486 DGRS	1 1542894 SR
_atom_site_site_symmetry_multiplicity	0.417	1	51.60	3402	45640 1004149 4	33327 1513484 2	13965 1508887 1	12959 1516609 8	2630 1516812 16	793 1513806 18	768 1100015 6	471 1100015 3	378 1540587 12	378 1518682 24	376 1543846 48	268 1569629 9	61 1566262 36	42 1518682 96	42 1518682 32	32 1548750 192	2 7224736 5
_atom_site_site_symmetry_order	23.840	1	94.50	2858	11607753 1508696 1	92571 1513341 2	7991 1513484 0	7667 1512583 4	5497 1517951 3	3039 1518956 6	1505 1518744 8	585 1542543 12	240 1529333 24	225 1529333 48	195 1518957 16
_atom_site_solution_primary	0.000	1	1.00	1	1 7248595 dual
_atom_site_special_details	0.000	1	1.00	1	1 4303461                            	1 1505747 
_atom_site_subsystem_code	0.003	3	12.33	48	131 1562674 1	54 1562674 2
_atom_site_symetry_multiplicity_[sic]	0.000	5	5.00	5	3 4311323 6	2 4311323 4
_atom_site_symmetry_multiplicity	45.646	1	79.93	3812	6 2019735 {word}	18991855 1000002 {-1 - 192}	/39	18346939 1000004 1	333636 1000023 2
_atom_site_symmetry_order	0.000	129	129.00	129	129 4119019 1
_atom_site_thermal_displace_type	4.610	1	58.60	1440	1405936 1000000 {word}	/32	679231 1000000 Uiso	660530 1000000 Uani	44354 1507291 Uij
_atom_site_type_aniso_symbol	0.000	4	4.00	4	8 7207291 O
_atom_site_type_symbol	94.927	1	74.61	13188	36867872 1000000 {word}
_atom_site_type_symbol_1	0.000	20	20.00	20	9 4311201 c	4 4311201 cl	3 4311201 n	3 4311201 s	1 4311201 ru
_atom_site_type_symbol_2	0.000	7	7.00	7	4 4311201 s	3 4311201 c
_atom_site_u_iso_or_equiv_esd	0.000	50	72.00	94	144 2108404 {1.3e-05 - 0.010136}	/112	5 2108404 0.000044
_atom_site_uiso_or_biso	0.000	5	5.00	5	1 1100104 1.48	1 1100104 0.05	1 1100104 0.36	1 1100104 0.28	1 1100104 0.30
_atom_site_uiso_or_equiv	0.000	117	117.00	117	117 7051317 {0.027 - 0.23}	/41	40 7051317 0.0633	11 7051317 0.07(1)	9 7051317 0.06(1)	7 7051317 0.05(1)	5 7051317 0.09(1)
_atom_sites_Cartn_tran_matrix_11	0.000	1	1.00	1	1 2108413 10.768700	1 2108404 10.227000
_atom_sites_Cartn_tran_matrix_12	0.000	1	1.00	1	1 2108413 0.000000	1 2108404 -4.624628
_atom_sites_Cartn_tran_matrix_13	0.000	1	1.00	1	1 2108413 -3.202476	1 2108404 -0.372498
_atom_sites_Cartn_tran_matrix_21	0.000	1	1.00	1	2 2108404 0.000000
_atom_sites_Cartn_tran_matrix_22	0.000	1	1.00	1	1 2108413 14.793400	1 2108404 11.423388
_atom_sites_Cartn_tran_matrix_23	0.000	1	1.00	1	1 2108413 0.000000	1 2108404 -3.899196
_atom_sites_Cartn_tran_matrix_31	0.000	1	1.00	1	2 2108404 0.000000
_atom_sites_Cartn_tran_matrix_32	0.000	1	1.00	1	2 2108404 0.000000
_atom_sites_Cartn_tran_matrix_33	0.000	1	1.00	1	1 2108413 13.025389	1 2108404 16.905151
_atom_sites_Cartn_tran_vector_1	0.000	1	1.00	1	2 2108404 0.000000
_atom_sites_Cartn_tran_vector_2	0.000	1	1.00	1	2 2108404 0.000000
_atom_sites_Cartn_tran_vector_3	0.000	1	1.00	1	2 2108404 0.000000
_atom_sites_fract_tran_matrix_11	0.000	1	1.00	1	1 2100852 0.023496241
_atom_sites_fract_tran_matrix_12	0.000	1	1.00	1	1 2100852 0
_atom_sites_fract_tran_matrix_13	0.000	1	1.00	1	1 2100852 0
_atom_sites_fract_tran_matrix_21	0.000	1	1.00	1	1 2100852 0
_atom_sites_fract_tran_matrix_22	0.000	1	1.00	1	1 2100852 0.023496241
_atom_sites_fract_tran_matrix_23	0.000	1	1.00	1	1 2100852 0
_atom_sites_fract_tran_matrix_31	0.000	1	1.00	1	1 2100852 0
_atom_sites_fract_tran_matrix_32	0.000	1	1.00	1	1 2100852 0
_atom_sites_fract_tran_matrix_33	0.000	1	1.00	1	1 2100852 0.040633889
_atom_sites_fract_tran_vector_1	0.000	1	1.00	1	1 2100852 0
_atom_sites_fract_tran_vector_2	0.000	1	1.00	1	1 2100852 0
_atom_sites_fract_tran_vector_3	0.000	1	1.00	1	1 2100852 0
_atom_sites_location_primary	0.000	1	1.00	1	1 5000348 DIRDIF-96
_atom_sites_solution_h100	0.000	1	1.00	1	1 7011486 geom
_atom_sites_solution_h1n3	0.000	1	1.00	1	1 7011487 geom
_atom_sites_solution_h1n5	0.000	1	1.00	1	1 7011487 geom
_atom_sites_solution_hydrogens	77.599	1	1.00	1	53 1508414 {text}	1374 1100147 {line}	402490 1000001 {word}	1 1563377 {0 - 0}	/706	343478 1000001 geom	41256 1100159 mixed	14528 1000006 difmap
_atom_sites_solution_hydrogens_special_details	0.000	1	1.00	1	1 4078330 ⏎ Most of the hydrogen atoms were located in a difference Fourier map, but⏎ some of them were introduced in calculated positions[...]
_atom_sites_solution_primary	65.674	1	1.00	1	20 2012575 {text}	1157 1100691 {line}	340659 1000001 {word}	8 2300736 {0 - 20}	/282	296954 1000001 direct	28962 1508696 dual	7925 1507745 iterative
_atom_sites_solution_secondary	56.044	1	1.00	1	3 7708284 {text}	783 1100810 {line}	290932 1000004 {word}	3 7242518 {0 - 0}	/145	289728 1000004 difmap	559 1501721 direct
_atom_type.scat_Cromer_Mann_a1	0.001	4	4.67	7	6 1565107 2.31000	6 1565107 0.49300	5 1565107 12.21260	5 1565107 3.04850	2 1565107 6.90530	1 7159044 19.26740	1 7158998 17.17890	1 7157803 3.53920	1 7157803 2.05450
_atom_type.scat_Cromer_Mann_a2	0.001	4	4.67	7	6 1565107 1.02000	6 1565107 0.32291	5 1565107 3.13220	5 1565107 2.28680	2 1565107 5.20340	1 7159044 12.91820	1 7158998 5.23580	1 7157803 2.64120	1 7157803 1.33260
_atom_type.scat_Cromer_Mann_a3	0.001	4	4.67	7	6 1565107 1.58860	6 1565107 0.14019	5 1565107 2.01250	5 1565107 1.54630	2 1565107 1.43790	1 7158998 5.63770	1 7157803 1.51700	1 7157803 1.09790	1 7159044 4.86337
_atom_type.scat_Cromer_Mann_a4	0.001	4	4.67	7	6 1565107 0.86500	6 1565107 0.04081	5 1565107 1.16630	5 1565107 0.86700	2 1565107 1.58630	1 7159044 1.56756	1 7158998 3.98510	1 7157803 1.02430	1 7157803 0.70680
_atom_type.scat_Cromer_Mann_b1	0.001	4	4.67	7	6 1565107 20.84390	6 1565107 10.51090	5 1565107 0.00570	5 1565107 13.27710	2 1565107 1.46790	1 7157803 23.21850	1 7159044 0.80852	1 7157803 10.28250	1 7158998 2.17230
_atom_type.scat_Cromer_Mann_b2	0.001	4	4.67	7	6 1565107 10.20750	6 1565107 26.12570	5 1565107 9.89330	5 1565107 5.70110	2 1565107 22.21510	1 7158998 16.57960	1 7157803 4.29440	1 7157803 1.02100	1 7159044 8.43467
_atom_type.scat_Cromer_Mann_b3	0.001	4	4.67	7	6 1565107 0.56870	6 1565107 3.14236	5 1565107 28.99750	5 1565107 0.32390	2 1565107 0.25360	1 7159044 24.79970	1 7158998 0.26090	1 7157803 0.26150	1 7157803 60.34980
_atom_type.scat_Cromer_Mann_b4	0.001	4	4.67	7	6 1565107 51.65120	6 1565107 57.79970	5 1565107 32.90890	5 1565107 0.58260	2 1565107 56.17200	1 7159044 94.29280	1 7158998 41.43280	1 7157803 0.14030	1 7157803 26.14760
_atom_type.scat_Cromer_Mann_c	0.001	4	4.67	7	6 1565107 0.215599998832	6 1565107 0.0030380000826	5 1565107 -11.5290002823	5 1565107 0.250800013542	2 1565107 0.866900026798	1 7158998 2.95569992065	1 7157803 0.277599990368	1 7157803 -0.193200007081	1 7159044 5.37873983383
_atom_type.scat_dispersion_imag	0.001	4	4.67	7	6 1565107 0.00000	5 1565107 0.00161	4 1565107 0.00611	4 1565107 0.00323	1 7159044 0.83517	1 7158998 2.55990	1 7157803 0.55136	1 7157803 0.01839	1 7157803 0.00408	1 7157803 0.00962	1 1565107 0.12443	1 7157803 0.03377	1 7157803 0.05506
_atom_type.scat_dispersion_real	0.001	4	4.67	7	6 1565107 0.00000	5 1565107 0.00347	4 1565107 0.00653	4 1565107 0.01158	1 7157803 0.00963	1 7159044 -1.23940	1 7157803 0.01920	1 7157803 0.33537	1 7157803 0.05239	1 7157803 0.07537	1 7157803 0.03256	1 1565107 0.12424	1 7158998 -0.28346
_atom_type.scat_dispersion_source	0.001	4	4.67	7	28 1565107 Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2
_atom_type.scat_source	0.001	4	4.67	7	28 1565107 International Tables Volume C Table 6.1.1.4 (pp. 500-502)
_atom_type.symbol	0.001	4	4.67	7	6 1565107 C	6 1565107 H	5 1565107 N	5 1565107 O	2 1565107 S	1 7159044 Ru	1 7158998 Br	1 7157803 F	1 7157803 B
_atom_type_description	81.118	1	5.20	16	987 1100915 {line}	2195399 1000000 {word}	76 2001400 {-3.7409 - 111}	/443	409355 1000000 H	408600 1000000 C	324401 1000000 N	322506 1000000 O	93393 1000006 Cl
_atom_type_number_in_cell	0.864	1	4.84	10	2 4329325 {word}	21754 1008808 {-3.739 - 2256}
_atom_type_oxidation_number	1.578	1	4.21	13	34567 1000017 {-4 - 7}	/439	14176 1100690 0	3872 1000017 -2.000	3544 1000022 2.000	2591 1000017 3.000	2388 1000028 1.000	1332 1000051 5.000
_atom_type_radius_bond	0.250	2	4.74	12	6173 1000002 {0.02 - 2.05}	/150	2142 1000506 0.68	1027 1000002 1.200	763 1000506 0.23	249 1007191 1.05
_atom_type_radius_vdwaals	0.000	5	5.00	5	2 7202240 1.7	1 7202240 1.55	1 7202240 2.1	1 7202240 1.2
_atom_type_scat_Cromer_Mann_a1	1.973	1	5.14	12	52831 1000001 {-16.477 - 73.948}	/304	6540 1000001 2.3100	6538 1000001 0.4930	5586 1000001 12.2126	5296 1000001 3.0485	2735 1500024 2.31000	2472 1500024 0.49300
_atom_type_scat_Cromer_Mann_a2	1.973	1	5.14	12	52831 1000001 {-3.904 - 73.539}	/397	6547 1000001 0.3229	6539 1000001 1.0200	5295 1000001 2.2868	5256 1000001 3.1322	2264 1500024 1.02000
_atom_type_scat_Cromer_Mann_a3	1.973	1	5.14	12	52831 1000001 {0 - 72.767}	/393	6643 1000001 1.5886	6547 1000001 0.1402	5295 1000001 1.5463	5256 1000001 2.0125	2251 1500024 1.58860
_atom_type_scat_Cromer_Mann_a4	1.973	1	5.14	12	52831 1000001 {-34.193 - 85.7484}	/386	6547 1000001 0.0408	6540 1000001 0.8650	5256 1000001 1.1663	5121 1000001 0.8670	2295 1500024 0.04081
_atom_type_scat_Cromer_Mann_b1	1.973	1	5.14	12	52831 1000001 {-0.0074 - 916.129}	/394	6639 1000001 10.5109	6551 1000001 20.8439	5295 1000001 13.2771	5256 1000001 0.0057	2250 1500024 20.84390
_atom_type_scat_Cromer_Mann_b2	1.973	1	5.14	12	52831 1000001 {-0.002 - 213.187}	/409	6643 1000001 10.2075	6639 1000001 26.1257	5295 1000001 5.7011	5256 1000001 9.8933	2250 1500024 10.20750
_atom_type_scat_Cromer_Mann_b3	1.973	1	5.14	12	52831 1000001 {-34.193 - 213.187}	/407	6643 1000001 0.5687	6547 1000001 3.1424	5295 1000001 0.3239	5179 1000001 28.9975	2295 1500024 3.14236
_atom_type_scat_Cromer_Mann_b4	1.973	1	5.14	12	52831 1000001 {-0.1028 - 213.904}	/374	7021 1000001 51.6512	5922 1500022 57.7998	5617 1000001 32.9089	5256 1000001 0.5826	2250 1500024 51.65120
_atom_type_scat_Cromer_Mann_c	1.973	1	5.14	12	52835 1000001 {-16.378 - 70}	/404	6644 1000001 0.2156	6538 1000001 0.0030	5297 1000001 0.2508	5170 1000001 -11.5290	1695 1100895 -9.5574
_atom_type_scat_dispersion_imag	84.518	1	5.19	16	6 2003882 {line}	4 2000500 {word}	2285336 1000000 {-6.7648 - 80.009}
_atom_type_scat_dispersion_real	84.519	1	5.19	16	3 2003882 {line}	4 2000500 {word}	2285378 1000000 {-27.2367 - 80.01}
_atom_type_scat_dispersion_source	0.484	2	5.01	10	10476 1513876 Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2	1110 1570341 Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850	807 1513877 custom	103 2022527 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py	64 1570850 brennan	40 1547064 International Tables Vol.C Table 4.2.6.8.	9 1572855 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py	8 1559792 Sasaki	1 2022012 Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
_atom_type_scat_length_neutron	0.124	1	3.78	8	5 2108734 {word}	2443 1100167 {-3.7409 - 244}	/218	155 1513806 5.803	109 1101016 0.5803
_atom_type_scat_source	85.446	1	5.16	16	72941 1100155 {text}	2198756 1000000 {line}	21533 1000001 {word}	10 2007899 {-0.3741 - 0.936}
_atom_type_scat_versus_stol_list	0.006	2	4.18	7	138 2102193 {text}	/74	7 4025099 ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f     15.000  14.458  13.138  11.629  10.327[...]	7 4025099 ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f      6.000   5.749   5.107   4.311   3.560[...]	7 4025099 ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f      1.000   0.960   0.854   0.713   0.568[...]	7 4025099 ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f      8.000   7.798   7.245   6.472   5.623[...]	5 4025986 ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f      7.000   6.776   6.180   5.385   4.563[...]
_atom_type_symbol	86.326	1	5.17	16	7018 1000001 {line}	2314067 1000000 {word}	/968	425401 1000000 H	425060 1000000 C	337488 1000000 O	336615 1000000 N	97058 1000006 Cl
_atom_uiso_or_equiv	0.000	55	55.00	55	55 1505873 {0.043 - 0.114}	/36	6 1505873 0.097	3 1505873 0.063	3 1505873 0.074	3 1505873 0.062	3 1505873 0.114	3 1505873 0.089	3 1505873 0.079	2 1505873 0.097(5)
_attachment	0.002	1	1.00	1	1 7053956 Dy.cif	1 4502651 Ni1'.cif	1 4316729 Er-7.cif	1 4316728 Ho-6.cif	1 4502650 Ni2.cif	1 4316727 Dy-5 .cif	1 4316726 Tb-4 .cif	1 4316730 Eu-2'.cif	1 4316725 Gd-3.cif	1 4502649 Ni1.cif	1 4316724 Eu-2.cif	1 7053958 Ho.cif	1 4316723 Sm-1.cif
_audit.revision_id	0.000	1	1.00	1	1 7711280 1
_audit_author_address	0.004	1	1.42	3	6 4318421 ⏎University of Zaragoza⏎Department of Inorganic Chemistry⏎Plaza San Francisco s/n⏎E-50009 Zaragoza⏎Spain	5 4519269 ⏎Universit'e de Montr'eal⏎Departement de Chimie⏎Campus MIL  1375 Th'er\`ese Lavoie-Roux⏎Montr'eal⏎H2V 0B3⏎Canada	4 4350772 University of Cambridge⏎United Kingdom	4 4022312   E.I. DuPont de Nemours & Co.⏎   c/o Will Marshall E228/326⏎   P.O. Box 80228⏎   Wilmington, DE 19880-0228⏎   USA	2 4319237  University of Zaragoza-C.S.I.C.⏎  Department of Inorganic Chemistry⏎  Plaza San Francisco s/n⏎  E-50009 Zaragoza⏎  Spain	2 4319237  University of Zaragoza⏎  Department of Inorganic Chemistry⏎  Plaza San Francisco s/n⏎  E-50009 Zaragoza⏎  Spain	1 7106168 ⏎Universita' di Firenze⏎LAMM Laboratory for Molecular Magnetism⏎c/o Dipartimento di Chimica⏎Via della Lastruccia 3, 50019 Sesto [...]	1 4121321 University of Zurich⏎Institute of Inorganic Chemistry    ⏎Winterthurerstrasse 190⏎CH-8057 Zurich	1 4022315   E.I. DuPont de Nemours & Co.⏎   c/o Will Marshall E228/326⏎   P.O. Box 80228⏎   Wilmington, DE 19880-0228⏎   USA⏎   Will.Marsh[...]	1 1559843  Northwest University⏎China
_audit_author_email	0.001	1	1.67	2	3 4519269 thierry.maris@umontreal.ca	2 4519269 puzhen.li@umontreal.ca
_audit_author_name	0.129	1	1.02	3	9 1560353 {text}	575 1100925 {line}	105 1101016 {word}	/160	120 4025858 Villinger, A.	46 4021466 Mayer, P.	39 4026959 Joerg Stierstorfer	34 4306161 Webster, M.
_audit_block_code	0.267	1	1.00	1	2 7002652 {text}	2 1564340 {line}	1368 1501970 {word}	19 4123472 {692 - 98204}
_audit_block_doi	0.891	1	1.00	1	4639 1518308 {word}
_audit_block_refno	0.099	1	1.00	1	2 7001421 {word}	513 1504501 {231 - 3706}	/506	2 4070698 419
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_audit_conform.dict_location	0.006	2	2.00	2	29 1502712 ftp://ftp.iucr.org/pub/cif_pd.dic	29 1502712 ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform.dict_name	0.006	2	2.00	2	29 1502712 cif_pd.dic	29 1502712 cif_core.dic
_audit_conform_dict_location	1.227	1	1.01	2	6008 1100746 ftp://ftp.iucr.org/pub/cif_core.dic	232 1503874 ftp://ftp.iucr.org/cifdics/cif_core.dic	84 4077884 ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic	48 1561780 ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic	43 1547274 ftp://ftp.iucr.org/pub/cif_pd.dic	5 4023465 ftp://ftp.iucr.ac.uk/pub/cif_core.dic	4 4112879 ftp://ftp.iucr.org/iucr-top/cif/pd/index.html	3 4347700 https://urldefense.proofpoint.com/v2/url?u=ftp-3A__ftp.iucr.org_pub_cif-5Fcore.dic&d=AwIG-g&c=-dg2m7zWuuDZ0MUcV7Sdqw&r=XXyKuykFG[...]	2 7114883 ⏎ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic	1 7105931 ftp:/ftp.iucr.org/pub/cif_core.dic	1 1565020 https://urldefense.com/v3/__ftp://ftp.iucr.org/pub/cif_core.dic__;!!KjDnqvtInNPT!1WnLzVHmyxV_3MZgNOKGx-8Dw7w8ISF3LUtS1MeUBgSttaB[...]
_audit_conform_dict_name	1.341	1	1.01	2	6977 1100746 cif_core.dic	56 1547274 cif_pd.dic	2 2103713 cif_ms.dic
_audit_conform_dict_version	1.332	1	1.00	2	2342 1100746 2.3	1734 1501906 2.4	1245 1513955 2.4.3	832 1100747 2.2	269 1552238 2.4.5	252 1503874 2.1	107 1504342 2.0.1	87 2010630 2.1beta5	51 1561780 2.1beta3	7 1518683 2.4.2	5 2103923 1.0	3 7707495 1.0.1	1 7117187 2.4.4	1 4322233 2.0	1 1559113 2.4.	1 2103713 0.47.1
_audit_contact_author	0.042	1	1.00	1	123 1552189 Farzaneh Fadaei Tirani	36 4338001 Joerg Sundermeyer	17 1552515 J. Richter	15 1568870 ⏎      Prof. Dr. Peter W. Roesky⏎      Karlsruher Institut fuer Technologie (KIT), CS⏎      Institut fuer Anorganische Chemie (A[...]	8 7246589 ⏎      Prof. Dr. Claus Feldmann⏎      Karlsruher Institut fuer Technologie (KIT), CS⏎      Institut fuer Anorganische Chemie (AO[...]	6 1508426 V. Kahlenberg	6 4128681 L. Maser	2 1555439 Kurt J. Schenk	1 7711340 ⏎        Celia M. Maya⏎        Departamento de Q\'imica Inorg\'anica⏎        Universidad de Sevilla⏎        Apdo 1203⏎        41[...]	1 7701981 ⏎Maciej Kubicki   ⏎Faculty of Chemistry ⏎Adam Mickiewicz University⏎Grunwaldzka 6              ⏎60-780 Pozna\'n   ⏎Poland       [...]	1 1506209 Kurt Schenk	1 7130527 ⏎Danielle L. Gray ⏎University of Illinois ⏎School of Chemical Sciences, Box 59-1 ⏎505 South Mathews Avenue ⏎Urbana, Illinois  61[...]	1 7131929 ⏎      Prof. Dr.Christian M\"uller⏎      Freie Universit\"at Berlin⏎      Institut f\"ur Chemie und Biochemie⏎      Anorganische[...]	1 7213440 Dr Ian J. Scowen	1 7239224 M.Bonin* & K.Schenk**
_audit_contact_author_address	0.013	1	1.00	1	68 1100153 {text}	/26	7 1508426 ⏎  Institut f\"ur Mineralogie und Petrographie⏎  Leopold-Franzens-Universit\"at Innsbruck⏎  Innrain 52⏎  A-6020 Innsbruck⏎  Aust[...]	5 4110939 ⏎   Department of Chemistry⏎   Michigan State University ⏎   East Lansing, MI 48824⏎   USA	4 4310495  Centro de Qu\'imica del Instituto de Ciencias, BUAP⏎  Apdo. Postal J-42⏎  San Manuel⏎  C.P. 72571, Puebla, Pue.⏎  Mexico	4 4022312   E.I. DuPont de Nemours & Co.⏎   c/o Will Marshall E228/326⏎   P.O. Box 80228⏎   Wilmington, DE 19880-0228⏎   USA⏎   Will.Marsh[...]	4 4329216 ⏎   Kay Severin⏎   LCS, ISIC,⏎   EPFL⏎   CH-1015 Lauasanne⏎   Suisse	4 4320354      Facultad de Qu\'imica, USAI⏎      Universidad Nacional Aut\'onoma de M\'exico⏎      Coyoac\'an 04510⏎      M\'exico, D.F.	4 1100925  ⏎  'Department Chemie⏎   Ludwig-Maximilians-Universitaet Muenchen⏎   Butenandtstrasse 5-13 (Haus D)⏎   81377 Muenchen⏎   German[...]	4 4303789 ⏎Department of Chemistry⏎Northwestern University⏎2145 North Sheridan Road⏎Evanston, IL 60208⏎USA⏎	4 1100926  ⏎  'Department Chemie und Biochemie⏎   Ludwig-Maximilians-Universitaet Muenchen⏎   Butenandtstrasse 5-13 (Haus D)⏎   81377 Muen[...]	4 4104228 ⏎   Department of Chemistry⏎     2145 Sheridan Road⏎   Northwestern University⏎   Evanston, IL 60208-3113⏎           USA
_audit_contact_author_email	0.020	1	1.00	1	106 1100153 {word}	/22	37 1559912 thierry.maris@umontreal.ca	8 4310495 sylvain@eros.pquim.unam.mx	8 4104228 m-kanatzidis@northwestern.edu	7 1100925 huh@cup.uni-muenchen.de	6 1508426 Volker.Kahlenberg@uibk.ac.at	5 4110939 kanatzidis@chemistry.msu.edu
_audit_contact_author_fax	0.012	1	1.00	1	8 1100925 +49 (0)89 2180 77440	8 4104228 847-491-5937	7 1100153 +43 512 507 2926	5 4022312 1(302)695-1351	5 4110939 517-353-1793	4 8103062 43(512)5072926	4 4329216 +41 21 693 9302	4 4320354 (525)6232521	4 4310495 (522)2295551	3 4024469 +41 (0)21 693 0504	2 4316823 +41 21 693 9305	2 4319237 34()976761187	1 4115016 +49 (0)89 2180 7806	1 4110161 +49 6151 988788	1 4304950 48 12 6340515	1 4115215 (+49) 030 2093-6939
_audit_contact_author_name	0.031	1	1.00	1	102 1558867 	36 1559912 Thierry Maris	10 1508396 Bern\`es, Sylvain	4 4022312 Marshall, William J.	4 8103062 Kr\"uger, Hannes	2 4319237 Larry R. Falvello	1 4027760 Werner, Franz	1 1559913 thierry maris	1 1551894 Shinichi Nishimura 	1 1100153 Kruger, Hannes
_audit_contact_author_phone	0.019	1	1.00	1	36 1559913 +1 514 340 4711 2579	8 4104228 847-467-1541	6 1508426 +43 512 507 5503	5 4022312 1(302)695-2128	5 4110939 517-355-9715 ext 174	4 4329216 +41 21 693 9301	4 4320354 (525)6232524	4 8103062 43(512)5075502	4 1100925 +49 (0)89 2180 77443	4 1100926 +49 (0)89 2180 77442	4 4310495 (522)2295500*7297	3 4024469 +41 (0)21 693 0635	2 4319237 34()976761179	2 4316823 +41 21 693 9312	1 4115016 +49 (0)89 2180 7442	1 1559912 +1 514 343 6111 3937	1 4110161 +49 6151 988720	1 4115215 (+49) 030 2093-7385	1 1100153 +43 512 507 5502	1 4304950 48 12 6336377 ext.2053
_audit_contact_letter	0.006	1	1.00	1	11 1568870 	10 1570581 ⏎	2 7708173 ⏎? 	2 4128442 ⏎Please consider this CIF for publication. I certify that this contibution is the⏎original work of those listed as authors; that[...]	2 4037891 ⏎ ?	1 7703027 ⏎chemkai.wang@gmail.com;⏎polly.arnold@ed.ac.uk;	1 7059698 ⏎Please consider this CIF for submission to the Cambridge Crystallographic⏎Data Centre. I certify that all authors have seen and[...]	1 7130527 ⏎Please consider this CIF submission for publication as a structural paper ⏎in Acta Crystallographica E. 
_audit_creation_date	15.994	1	1.00	1	704 1501970 {text}	3010 1100066 {line}	79532 1000002 {word}	4 4022636 {2001 - 2012}
_audit_creation_method	75.317	1	1.00	1	62622 1502072 {text}	23995 1000002 {line}	305423 1000000 {word}
_audit_creation_method_reference	0.014	1	1.00	1	12 1504368 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)⏎(compiled Oct 18 2006,16:28:17)	10 1504366 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)⏎(compiled Feb 22 2006,13:01:44)	6 1504367 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)⏎(compiled Aug 28 2006,13:05:05)	6 1504934 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)⏎(compiled Apr 27 2007,17:53:11)	6 4110621 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)⏎(compiled Sep 25 2003,17:01:[...]	4 4000968 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)⏎(compiled May  8 2007,13:10:02)	3 7202428 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)⏎(compiled Apr 1 2005,17:53[...]	3 4316600 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)⏎(compiled Jan 13 2006,17:25:00)	3 1504936 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)⏎(compiled Jan 10 2008,16:37:18[...]	3 4109489 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)⏎(compiled Jun 12 2006,17:01:16)	3 4109663 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)⏎(compiled Apr  1 2005,17:5[...]	3 4109488 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)⏎(compiled Dec  1 2005,[...]	2 4331725 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)⏎(compiled Oct 19 2004,12:04:[...]	2 4104259 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.26 beta (release 01-03-2005 CrysAlis171 .NET)⏎(compiled Mar  2 2005,09:02:[...]	2 4104877 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)⏎(compiled Mar 23 2006,23:39:28)	1 4109664 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.26pre9 beta (release 04-02-2005 CrysAlis171 .NET)⏎(compiled Feb  4 2005,10[...]	1 4107821 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.4 (release 21-02-2006 CrysAlis171 .NET)⏎(compiled Feb 21 2006,18:13:41)	1 4304392 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)⏎(compiled Mar  9 2004,10:06:[...]	1 7201776 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)⏎(compiled Dec 1 2005,1[...]
_audit_creation_record	0.000	1	1.00	1	1 7051137 
_audit_section_references	0.000	1	1.00	1	1 7704677 ⏎Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.⏎ (2013). in preparation.⏎⏎Bourhis, L.J., Dolomanov,[...]
_audit_support.award_number	0.000	1	1.00	1	2 1572876 2020/39/I/ST4/02904
_audit_support.award_recipient	0.000	1	1.00	1	2 1572876 P. M. Dominiak
_audit_support.award_type	0.000	1	1.00	1	2 1572876 grant
_audit_support.funding_organization	0.000	1	1.00	1	2 1572876 Narodowe Centrum Nauki
_audit_support.funding_organization_doi	0.000	1	1.00	1	2 1572876 https://doi.org/10.13039/501100004281
_audit_support.funding_organization_url	0.000	1	1.00	1	2 1572876 https://ror.org/03ha2q922
_audit_support.id	0.000	1	1.00	1	2 1572876 1
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_axis.parity	0.007	4	4.00	4	140 1572397 -1
_axis.system	0.000	11	11.00	11	22 1573349 abstract
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_bruker_diffrn_runs_axis	0.001	9	25.00	34	79 7717166 Omega	21 7717166 Phi
_bruker_diffrn_runs_chi	0.001	9	25.00	34	27 7717166 65.5	26 7717166 -44.5	17 7717166 44.5	9 7717166 -65.5	5 7717166 68.5	4 7717166 24.0	3 7717167 68.50007	3 7717167 -44.49990000000004	3 7717166 -24.0	1 7717167 24.00004	1 7717167 -23.999999999999982	1 7717167 54.73999
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_bruker_diffrn_runs_phi	0.001	9	25.00	34	100 7717166 {-160 - 360}	/33	26 7717166 0.0	10 7717166 180.0	9 7717166 90.0	6 7717168 270.0	3 7717166 -40.0
_bruker_diffrn_runs_temperature	0.001	9	25.00	34	91 7717166 200.14999999999998	9 7717167 99.99999999999997
_bruker_diffrn_runs_theta	0.001	9	25.00	34	41 7717166 53.829	13 7717166 -24.0695	12 7717166 46.329	11 7717166 38.829	8 7717168 -16.5695	7 7717167 5.466	6 7717168 -9.0695	1 7717167 0.0	1 7717167 8.199
_bruker_diffrn_runs_time	0.001	9	25.00	34	34 7717166 5.0	22 7717166 1.0	12 7717169 15.0	9 7717167 10.0	7 7717166 4.0	6 7717166 2.0	5 7717169 9.0	5 7717168 3.0
_bruker_diffrn_runs_voltage	0.001	9	25.00	34	100 7717166 50.0
_bruker_diffrn_runs_wavelength	0.001	9	25.00	34	91 7717166 1.54184	9 7717167 0.71073
_bruker_diffrn_runs_width	0.001	9	25.00	34	99 7717166 0.5	1 7717167 1.0
_cambridge_crystallographer_crsid	0.034	1	1.00	1	168 1543741 adb29	5 1566852 ajp208	3 1542307 jed2	2 7118673 rg489	1 7246639 Andrew Bond
_cambridge_crystallographer_email	0.000	1	1.00	1	2 7119844 adb29@cam.ac.uk
_cambridge_crystallographer_name	0.035	1	1.00	1	170 1543741 Andrew Bond	5 1566852 Andrew Peel	3 1542307 John Davies	2 7118673 Raul Garcia-Rodriguez	1 7049923 Andrew bond
_cambridge_data_id	0.035	1	1.00	1	181 1542307 {word}	/179	2 7049506 DW_B2_0295
_cambridge_sample_id	0.034	1	1.00	1	5 1548454 {line}	170 1542307 {word}	/172	3 7037519 RSM74C
_cambridge_supervisor_crsid	0.034	1	1.00	1	107 1566852 dsw1000	21 1563994 ch664	11 7049914 pdb30	10 1542307 mjg32	6 1543741 svl1000	5 4127984 rjp71	4 7126510 drs36	4 4134349 sed33	3 2108741 wj10	3 1560812 hab60	1 1548454 cpg27	1 7246638 spa26	1 1559811 oas23	1 7127400 johns@mrc-lmb.cam.ac.uk
_cambridge_supervisor_email	0.000	1	1.00	1	1 7133123 johns@mrc-lmb.cam.ac.uk
_cambridge_supervisor_name	0.034	1	1.00	1	106 1566852 Dominic Wright	21 1563994 Chris Hunter	11 7049914 Paul Barker	10 1542307 Matthew Gaunt	6 1543741 Steven Ley	5 4127984 Robert Phipps	4 4134349 Sian Dutton	4 7126510 David Spring	3 1560812 Hugo Bronstein	3 2108741 William Jones	2 7127400 John Sutherland	1 1548454 Clare Grey	1 7713960 Dominic wright	1 7246638 Steve Andrews	1 1559811 Oren Scherman
_cambridge_user_crsid	0.034	1	1.00	1	179 1542307 {word}	/61	28 4127583 ajp233	15 1566852 ajp208	12 7230640 sp816	8 7041350 sh811
_cambridge_user_email	0.000	1	1.00	1	1 7133123 zliu@mrc-lmb.cam.ac.uk	1 7119844 mtsanak@mrc-lmb.cam.ac.uk
_cambridge_user_name	0.035	1	1.00	1	181 1542307 {line}	/60	29 4127583 Alex Plajer	15 1566852 Andrew Peel	12 7230640 Sarah Pike	10 7049508 Raul Garcia-Rodriguez	8 7708763 Weihui Fang
_ccdc_chemdiag_records	0.001	1	1.00	1	1 7230704 comp3	1 7121064 comp2.cdx	1 7121063 comp4.cdx	1 7121062 comp3.cdx	1 7121061 comp7.cdx
_ccdc_chemdiag_type	0.001	1	1.00	1	5 7121061 ChemDraw
_ccdc_comments	0.004	1	1.00	1	2 7204227 light-emitting diode material	2 7237871 same as PHESAZ01	1 4348464 polymorph of VEMQIP	1 7237872 presumably same as PHESAZ03	1 4034283 PhCl solvate CCDC-11866361	1 4035211 solvent-free see CCDC-1850071, 1850072	1 4035210 orthorhombic form see CCDC-1850071	1 4035209 tetragonal form see CCDC-1850073	1 1554121 frames archived locally as 17srv276	1 1554124 full data archived locally as 17srv286	1 4003417 redetermination of YUGDOV, CCDC-1052646	1 1554122 locally archived as 17srv288	1 4515785 redetermination of XAKNAB, CCDC-1434397	1 1554123 locally archived as 17srv293	1 1554125 full data archived locally as 18srv281	1 4515780 redetermination of SEPHAW	1 1554126 fulla data archived locally as 18srv164	1 7121933 isomorphous with IMAYEC (Tb), OHIPAW (Eu), OHIPEA (Gd), OHIPIE (Lu)	1 1554120 full data archived locally as 17srv277
_ccdc_depnum_archive	0.000	1	1.00	1	1 1555000 1045171
_ccdc_geom_bond_type	0.008	6	160.40	1212	4516 1540393 S	1476 7201214 A	420 4348142 D	4 4348142 T
_ccdc_polymorph	0.001	1	1.00	1	1 7237756 low-temperature phase	1 7237752 room-temperature phase	1 4038348 room temperature phase
_ccdc_publ_extra_info	0.006	1	1.00	1	26 1545440 {text}	3 2311789 {line}	/25	5 4003472 ⏎Reason for no structure factor data deposited: ⏎powder	1 1545440 ⏎_cambridge_sample_id LB1_56⏎_cambridge_data_id SL_B2_0005
_ccdc_temp_data_collection	0.000	1	1.00	1	1 7710071 173
_ce_cell_measurement_reflns_used	0.000	1	1.00	1	1 4340344 8534
_cel_cell_measurement_theta_min	0.000	1	1.00	1	1 7017334 1.4334
_cell_	0.000	1	1.00	1	1 7210578 measurement_reflns_used
_cell_ambient_temperature	0.000	1	1.00	1	1 4031058 170.0
_cell_angle_alpha	99.991	1	1.00	1	520471 1000000 {13.93 - 150.172}
_cell_angle_beta	99.991	1	1.00	1	520471 1000000 {11.93 - 173.895}
_cell_angle_gamma	99.991	1	1.00	1	520471 1000000 {13.93 - 149.9}
_cell_cell_measurement_reflns_used	0.000	1	1.00	1	1 7104355 2331	1 4316827 12069
_cell_diffrn__number	0.000	1	1.00	1	1 4512204 4757
_cell_formula_units_Z	99.626	1	1.00	1	518571 1000000 {0 - 2352}	/175	240463 1000000 4	150792 1000004 2	62371 1000034 8	36143 1000025 1	6918 1000017 6
_cell_formula_units_zprime	0.000	1	1.00	1	1 7219470 2
_cell_formula_units_zprime_mrl	0.000	1	1.00	1	1 1540595 1	1 1532833 2
_cell_length_a	99.991	1	1.00	1	520471 1000000 {1.1547 - 200}
_cell_length_b	99.991	1	1.00	1	520471 1000000 {1.1547 - 150}
_cell_length_c	99.991	1	1.00	1	520471 1000000 {1.1547 - 475.978}
_cell_measurement.pressure	0.002	1	1.00	1	1 1573356 2800000	1 1573357 1920000	1 1573354 3500000	1 1573353 2490000	1 1573363 1000000	1 1573352 3260000	1 1573351 4100000	1 1573350 3110000	1 1573349 330000	1 1573355 3190000	1 1573348 3050000
_cell_measurement.radiation	0.000	1	1.00	1	1 7117387 Cu K\a
_cell_measurement_2_theta_max	0.000	1	1.00	1	1 7111129 37.4	1 7111128 34.0
_cell_measurement_2_theta_min	0.000	1	1.00	1	1 7111129 17.0	1 7111128 20.1
_cell_measurement_2heta_max	0.000	1	1.00	1	1 4319647 52.1
_cell_measurement_2heta_min	0.000	1	1.00	1	1 4319647 3.3
_cell_measurement_2theta_max	0.016	1	1.00	1	82 1508078 {16.1 - 114.98}	/57	4 1572966 85.006
_cell_measurement_2theta_min	0.016	1	1.00	1	83 1508078 {2.08 - 49.2}	/64	4 1572966 5.000
_cell_measurement_d_max	0.000	1	1.00	1	1 4327589 3.2
_cell_measurement_d_min	0.000	1	1.00	1	1 4327589 0.5
_cell_measurement_max	0.000	1	1.00	1	1 7714711 149.476
_cell_measurement_min	0.000	1	1.00	1	1 7714711 5.1
_cell_measurement_pressure	0.215	1	1.00	1	21 1506829 {line}	15 2100014 {word}	1085 1503185 {-0.007 - 1.033e+08}	/647	44 1504004 101.3
_cell_measurement_pressure_gPa	0.001	1	1.00	1	1 2108209 5.01(3)	1 2108208 4.014(19)	1 2108207 2.574(13)	1 2108206 1.77(2)	1 2108205 0.409(10)
_cell_measurement_presure	0.000	1	1.00	1	1 1573365 2600000
_cell_measurement_radiation	0.041	1	1.00	1	88 1532833 {line}	123 1504573 {word}	/38	48 2002901 Mo K\a	37 1504573 CuK\a	21 1532833 Cu K\a	19 2003899 MoK\a	14 4002063 CuK\a1	11 4001786 Synchrotron	8 4319139 X
_cell_measurement_refln_index_h	0.000	25	25.00	25	7 4319196 5	7 4319196 2	6 4319196 3	4 4319196 -3	4 4319196 6	4 7213251 1	4 4319196 -1	2 4319196 -9	2 4319196 -10	2 4319196 9	2 7213251 0	1 4319196 -5	1 7213251 4	1 4319196 -2	1 4319196 10	1 4319196 7	1 4319196 -8
_cell_measurement_refln_index_k	0.000	25	25.00	25	7 4319196 -1	6 4319196 4	6 4319196 0	6 4319196 1	4 7213251 2	3 7213251 3	3 7213251 6	3 4319196 -4	2 4319196 7	2 4319196 -8	2 4319196 -5	1 4319196 -3	1 7213251 5	1 4319196 -6	1 4319196 -2	1 4319196 -9	1 4319196 -7
_cell_measurement_refln_index_l	0.000	25	25.00	25	50 4319196 {-16 - 16}	/25	5 4319196 14	4 4319196 9	4 4319196 6	3 4319196 0	3 7213251 -7	3 4319196 13	3 4319196 12	3 4319196 8	2 7213251 -11
_cell_measurement_refln_theta	0.000	25	25.00	25	50 4319196 {13.18 - 20.79}	/39	4 4319196 20.78	2 7213251 18.26
_cell_measurement_reflns_theta_max	0.000	1	1.00	1	1 7235585 30.06
_cell_measurement_reflns_theta_min	0.000	1	1.00	1	1 7235585 2.87
_cell_measurement_reflns_used	75.268	1	1.00	1	11 2003530 {text}	542 1504347 {line}	854 1502485 {word}	390377 1000000 {-2541 - 1.86945e+09}
_cell_measurement_resolution_max	0.013	1	1.00	1	70 1504366 {0.65 - 1.09}	/23	12 1504366 0.77	10 1505437 0.76	9 4000969 0.73	6 4000968 0.74	6 4103050 0.70	4 1504368 0.80	2 4107821 0.69
_cell_measurement_rflns_used	0.000	1	1.00	1	1 7107631 8976
_cell_measurement_t2heta_max	0.000	1	1.00	1	1 7703298 56.02
_cell_measurement_tempera	0.000	1	1.00	1	1 7210577 ture
_cell_measurement_temperature	87.546	1	1.00	1	5 2003480 {line}	14 2104507 {word}	455674 1000000 {-164 - 16050}
_cell_measurement_theta_	0.000	1	1.00	1	1 7027476 11.04
_cell_measurement_theta_max	75.508	1	1.00	1	4 4021503 {text}	63 2001214 {line}	133 1520553 {word}	392830 1000000 {-90 - 285386}
_cell_measurement_theta_min	75.470	1	1.00	1	1 7212974 {text}	58 1506464 {line}	119 1548487 {word}	392656 1000000 {-40.3 - 60607}
_cell_measurement_twotheta_max	0.000	1	1.00	1	1 4313746 56.325
_cell_measurement_twotheta_min	0.000	1	1.00	1	1 4313746 5.483
_cell_measurement_wavelength	1.376	1	1.00	1	2 7114290 {line}	7159 1501708 {0 - 2.2897}	/113	6108 1501708 0.71073	284 1503353 1.54184
_cell_modulation_dimension	0.057	1	1.00	1	257 1101062 1	36 1562777 2	2 7125179 3
_cell_oxdiff_angle_alpha	0.116	1	1.00	1	602 1502284 {60.522 - 116.251}
_cell_oxdiff_angle_beta	0.116	1	1.00	1	602 1502284 {60.74 - 128.485}
_cell_oxdiff_angle_gamma	0.116	1	1.00	1	602 1502284 {61.4891 - 120.009}
_cell_oxdiff_length_a	0.116	1	1.00	1	602 1502284 {3.7252 - 54.1899}
_cell_oxdiff_length_b	0.116	1	1.00	1	602 1502284 {3.7686 - 56.5826}
_cell_oxdiff_length_c	0.116	1	1.00	1	602 1502284 {5.0462 - 102.037}
_cell_oxdiff_measurement_reflns_used	0.108	1	1.00	1	561 1502284 {185 - 250417}
_cell_oxdiff_twin_id	0.013	2	2.09	4	66 1513422 2	66 1513422 1	5 1520544 3	1 7034545 4
_cell_oxdiff_twin_matrix_11	0.013	2	2.09	4	138 1513422 {-1.0078 - 1.0035}	/55	70 1513422 1.0000	3 4036325 0.9997
_cell_oxdiff_twin_matrix_12	0.013	2	2.09	4	138 1513422 {-0.9504 - 0.5127}	/50	68 1513422 0.0000	5 4348382 0.0001
_cell_oxdiff_twin_matrix_13	0.013	2	2.09	4	138 1513422 {-0.9624 - 1.986}	/55	69 1513422 0.0000	5 1513422 0.0002
_cell_oxdiff_twin_matrix_21	0.013	2	2.09	4	138 1513422 {-1.1162 - 1.4597}	/60	68 1513422 0.0000	4 4082805 -0.0003
_cell_oxdiff_twin_matrix_22	0.013	2	2.09	4	138 1513422 {-1.0026 - 1.0064}	/51	66 1513422 1.0000	6 4082805 -0.9999
_cell_oxdiff_twin_matrix_23	0.013	2	2.09	4	138 1513422 {-0.6666 - 0.9752}	/50	70 1513422 0.0000	5 4082805 -0.0001
_cell_oxdiff_twin_matrix_31	0.013	2	2.09	4	138 1513422 {-1.0362 - 1.6973}	/69	67 1513422 0.0000	4 4089658 -0.0004
_cell_oxdiff_twin_matrix_32	0.013	2	2.09	4	138 1513422 {-0.8321 - 1.6126}	/57	68 1513422 0.0000	4 4329750 0.0003
_cell_oxdiff_twin_matrix_33	0.013	2	2.09	4	138 1513422 {-1.0075 - 1.0107}	/54	68 1513422 1.0000	4 4087741 -0.9998
_cell_oxdiff_twin_number	0.012	1	1.00	1	60 1518063 2	2 4036250 3	1 7034545 4
_cell_oxdiff_volume	0.116	1	1.00	1	605 1502284 {0.0002 - 69896}
_cell_special_details	0.003	1	1.00	1	12 4000157 ⏎Cell dimensions at this temperature were refined from the powder diffractogram.	1 7050326 ⏎Cell parameters refined using Scalepack part of DENZO⏎Z. Otwinowski, W. Minor, 1997	1 4020050 ⏎ The final unit cell was obtained from the xyz centroids of⏎   9870 reflections after integration using the SAINT software⏎   p[...]	1 3500065  ⏎superstructure with a x 2	1 3500060  ⏎Possibly the c axis has to be doubled	1 3500045  ?	1 3500014  Cell parameters was refined by full-profile analysis (Jana2006, GSAS,⏎Moud, Quanto). Pseudo-Voigt function was used as profile [...]
_cell_subsystem_code	0.003	2	2.00	2	14 1562674 2	14 1562674 1
_cell_subsystem_description	0.006	2	2.00	2	29 1562674 2-nd subsystem	29 1562674 1-st subsystem
_cell_subsystem_matrix_W_1_1	0.006	2	2.00	2	58 1562674 1	2 2100612 0
_cell_subsystem_matrix_W_1_2	0.006	2	2.00	2	59 1562674 0	1 2100612 -1
_cell_subsystem_matrix_W_1_3	0.006	2	2.00	2	60 1562674 0
_cell_subsystem_matrix_W_1_4	0.006	2	2.00	2	51 1562674 0	8 1562674 1	1 2100612 -0.5
_cell_subsystem_matrix_W_1_5	0.001	2	2.00	2	5 2100612 0	1 2100612 1
_cell_subsystem_matrix_W_2_1	0.006	2	2.00	2	60 1562674 0
_cell_subsystem_matrix_W_2_2	0.006	2	2.00	2	55 1562674 1	5 2102687 0
_cell_subsystem_matrix_W_2_3	0.006	2	2.00	2	60 1562674 0
_cell_subsystem_matrix_W_2_4	0.006	2	2.00	2	55 1562674 0	4 2102687 1	1 2100612 0.5
_cell_subsystem_matrix_W_2_5	0.001	2	2.00	2	4 2100612 0	2 2104094 1
_cell_subsystem_matrix_W_3_1	0.006	2	2.00	2	60 1562674 0
_cell_subsystem_matrix_W_3_2	0.006	2	2.00	2	60 1562674 0
_cell_subsystem_matrix_W_3_3	0.006	2	2.00	2	47 1562674 1	13 2100426 0
_cell_subsystem_matrix_W_3_4	0.006	2	2.00	2	45 1562674 0	13 2100426 1	2 2310031 2
_cell_subsystem_matrix_W_3_5	0.001	2	2.00	2	6 2100612 0
_cell_subsystem_matrix_W_4_1	0.006	2	2.00	2	59 1562674 0	1 2104447 1
_cell_subsystem_matrix_W_4_2	0.006	2	2.00	2	56 1562674 0	4 2102687 1
_cell_subsystem_matrix_W_4_3	0.006	2	2.00	2	47 1562674 0	13 2100426 1
_cell_subsystem_matrix_W_4_4	0.006	2	2.00	2	42 1562674 1	18 2100426 0
_cell_subsystem_matrix_W_4_5	0.001	2	2.00	2	6 2100612 0
_cell_subsystem_matrix_W_5_1	0.001	2	2.00	2	5 2100612 0	1 2100612 1
_cell_subsystem_matrix_W_5_2	0.001	2	2.00	2	3 2100612 1	3 2100612 0
_cell_subsystem_matrix_W_5_3	0.001	2	2.00	2	6 2100612 0
_cell_subsystem_matrix_W_5_4	0.001	2	2.00	2	6 2100612 0
_cell_subsystem_matrix_W_5_5	0.001	2	2.00	2	3 2100612 0	3 2100612 1
_cell_subsystems_number	0.006	1	1.00	1	30 1562674 2
_cell_volume	99.852	1	1.00	1	519749 1000000 {1.54 - 2.17134e+06}
_cell_wave_vector_seq_id	0.057	1	1.14	3	295 1101062 1	39 1562777 2	2 7125179 3
_cell_wave_vector_x	0.057	1	1.14	3	2 4128435 {word}	334 1101062 {-0.820681 - 1.66667}	/145	112 1545111 0.000000	47 1101062 0.00000	6 2104141 0.50000
_cell_wave_vector_y	0.057	1	1.14	3	2 4516070 {word}	334 1101062 {-0.4284 - 1.625}	/113	102 1549598 0.000000	67 1101062 0.00000	8 7222424 1.000000
_cell_wave_vector_z	0.057	1	1.14	3	3 4128435 {word}	333 1101062 {-1.2127 - 1.7374}	/144	117 1551314 0.000000	39 2100428 0.00000	10 1549598 0.500000
_check	0.003	1	1.00	1	17 1562314 for
_check_cif_alert_explanations	0.001	1	1.00	1	1 7218950 ⏎PLAT430_ALERT_2_B Short Inter D...A Contact O4 .. O4 .. 2.80 Ang.⏎Comment:Terminal oxygen O4 of one compound is in short contac[...]	1 7217734 ⏎PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......        O1S⏎Comment: O1S is a solvent water molecule in the l[...]	1 7054378 ⏎PLAT431_ALERT_2_A Short Inter HL..A Contact Cl1 .. O15 . 2.49 Ang.⏎Comment: O15 is disordered water molecule which is hydrogen [...]	1 7053866 ⏎PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......⏎Comment: O1S is a solvent water molecule in the lattice for [...]	1 7038974 ⏎PLAT417_ALERT_2_B Short Inter D-H..H-D H1B .. H3 .. 2.04 Ang.⏎comment: Short contact between hydrogen of water (H1B) with H-N ([...]	1 7037951 ⏎PLAT971_ALERT_2_B Check Calcd Residual Density.....⏎comment: Residual electron density are observed within very short range aro[...]
_chemical	0.000	1	1.00	1	1 7108480 transforming point 353
_chemical_absolute-structure	0.000	1	1.00	1	1 4067783 ⏎ Flack parameter 0.007(13)
_chemical_absolute_configuration	6.407	1	1.00	1	110 1503664 {text}	817 1100783 {line}	32418 1100169 {word}	7 4125229 {-0.003 - 1}	/354	16588 1100169 ad	5218 1100933 unk	3539 1100682 syn	3065 1100729 rm	2983 1100840 rmad	747 1100783 CHOOSE rm ad rmad syn or unk
_chemical_absolute_configuration_ad	0.000	1	1.00	1	1 1520218 unk
_chemical_absolute_configuration_at_c29	0.000	1	1.00	1	1 1513126 R
_chemical_absolute_configuration_at_c30	0.000	1	1.00	1	1 1513126 S
_chemical_absolute_configuration_at_c31	0.000	1	1.00	1	1 1513126 R
_chemical_absolute_configuration_at_c6	0.000	1	1.00	1	1 1513126 R
_chemical_absolute_configuration_at_c7	0.000	1	1.00	1	1 1513126 S
_chemical_absolute_configuration_at_c8	0.000	1	1.00	1	1 1513126 R
_chemical_absolute_configuration_c10	0.000	1	1.00	1	1 1513125 R
_chemical_absolute_configuration_c11	0.000	1	1.00	1	1 1513125 S
_chemical_absolute_configuration_c13	0.000	1	1.00	1	1 1513125 S
_chemical_absolute_configuration_c17	0.000	1	1.00	1	1 1513125 R
_chemical_absolute_configuration_c27	0.000	1	1.00	1	1 1513125 S
_chemical_absolute_configuration_c30	0.000	1	1.00	1	1 1513125 R
_chemical_absolute_configuration_info_given.	0.000	1	1.00	1	1 8102733 ad
_chemical_absolute_configuration_n2	0.000	1	1.00	1	1 1513125 S
_chemical_absolute_congiguration	0.000	1	1.00	1	2 1503418 ad
_chemical_absolute_structure	0.001	1	1.00	1	5 4025122 syn	1 4087612 ad	1 7106812 ⏎Flack parameter 0.003(17), 1037 Friedel pairs
_chemical_compound_sour	0.001	1	1.00	1	3 1545260 see text
_chemical_compound_source	4.707	1	1.00	1	1234 1000022 {text}	16691 1000007 {line}	6574 1000058 {word}	1 7204913 {114.85 - 114.85}
_chemical_conn_bond_atom_1	0.001	35	38.67	43	116 1519159 {1 - 35}	/33	8 1519159 24	7 1519159 20	7 1519159 7	6 1519159 17	6 1519159 15	6 1519159 8	5 1519159 14
_chemical_conn_bond_atom_2	0.001	35	38.67	43	116 1519159 {1 - 41}	/41	5 1519159 20
_chemical_conn_bond_type	0.001	6	25.17	43	97 1519159 sing	19 1519159 doub	14 2108598 1	12 1519190 arom	8 2108598 un	1 2108598 2
_chemical_enantioexcess_bulk	0.002	1	1.00	1	5 7159944 1	3 4337945 0
_chemical_enantioexcess_bulk_technique	0.001	1	1.00	1	5 7159944 OA	2 4337945  
_chemical_enantioexcess_crystal	0.001	1	1.00	1	3 4337945 0	2 7214618 0.0	1 7214617 1.0
_chemical_enantioexcess_crystal_technique	0.000	1	1.00	1	2 4337945  
_chemical_formula_analytical	0.318	1	1.00	1	40 1000035 {text}	1324 1000065 {line}	289 1505693 {word}
_chemical_formula_density	0.001	1	1.00	1	1 1562939 7.022	1 7034622 7.054	1 1562938 6.965	1 1562937 6.972
_chemical_formula_friedif_mrl	0.000	1	1.00	1	1 4035938 234
_chemical_formula_iucr	0.000	1	1.00	1	1 2009464 (C21 H22 N1) ,(C14 H16 N1) ,[Cu1 Cl4]
_chemical_formula_iupac	11.347	1	1.00	1	140 1505221 {text}	58722 1000020 {line}	203 1100658 {word}
_chemical_formula_moiety	56.476	1	1.00	1	2684 1000506 {text}	286412 1000000 {line}	4871 1004002 {word}
_chemical_formula_structural	3.536	1	1.00	1	367 1000349 {text}	12450 1000017 {line}	5587 1000002 {word}
_chemical_formula_sum	99.906	1	1.00	1	345 1001818 {text}	518271 1000000 {line}	1414 1000065 {word}
_chemical_formula_unitcell_mrl	0.000	1	1.00	1	1 1532833 C168 H224 N16 O32
_chemical_formula_weight	88.541	1	1.00	1	12 1507132 {line}	15 2003252 {word}	460843 1000000 {0 - 2.06508e+06}
_chemical_formula_weight_meas	0.006	1	1.00	1	10 4000731 634.711	10 4002073 612.251	1 1512121 223.250	1 1512123 208.340	1 8100908 248.420	1 7220085 258.000	1 1512124 183.490	1 8100909 239.133	1 1512122 218.280	1 4310948 1421.400	1 1512125 213.31	1 1545918 211.850	1 1545919 219.900	1 1512120 228.220	1 4310262 442.270
_chemical_formula_weightical	0.001	1	1.00	1	1 7027323 879.77	1 7009925 2288.25	1 7009289 1209.68	1 4077738 642.07	1 4077507 486.88	1 4077506 410.18
_chemical_melting_point	2.946	1	1.00	2	9 2004399 {text}	426 1101055 {line}	170 1501817 {word}	14735 1000018 {-452.7 - 388663}
_chemical_melting_point_C	0.001	1	1.00	1	1 4021033 308-9	1 4000043 205	1 4000042 60
_chemical_melting_point_gt	0.249	1	1.00	1	3 2230379 {line}	1 1554399 {word}	1291 1503071 {83 - 1500}	/412	72 1504016 573	23 7203512 1500
_chemical_melting_point_lt	0.204	1	1.00	1	2 2230671 {line}	1 1554399 {word}	1060 1503735 {86 - 1063}	/385	13 2218541 473
_chemical_melting_structural	0.000	1	1.00	1	1 8101862 [Cd(H2O)(C7H4NO4)2(C12H8N2)]	1 4340001 (Bu4 N)4 [Mo8 O26 (Bi Cl3)2] * 2(C2 H3 N)
_chemical_name_common	10.339	1	1.00	1	8099 1100659 {text}	16999 1000002 {line}	27573 1000019 {word}	1143 1501662 {1.10422e-246 - 2.012e+07}
_chemical_name_id	0.000	1	1.00	1	1 7116490 [Cr(tpena)](ClO4)2(C4H8O2)0.5	1 7116489 [CrO2(tpenaH)](ClO4)2(H2O2)4
_chemical_name_iupac	0.000	1	1.00	1	1 7154811 Dibenzyl[(2R)-2-chloropropyl]amine	1 1100688 2,3-bis(4-methylphenyl)tetrazolidine-5-thione
_chemical_name_mineral	3.112	1	1.00	1	94 1517795 {text}	670 1000042 {line}	15434 1000007 {word}
_chemical_name_structural	0.001	1	1.00	1	1 8101795 Co(H2O)2(C10H8N2)(C8H4O5) · C10H8N2 · C2H6OS	1 8102906 SrBa8[BN2]6	1 7020984 ⏎{(C6H3OH)CH2(C6H3OCH2COO)CH2}2Li2(C2H5OH)
_chemical_name_structure_type	0.024	1	1.00	1	28 1512120 {text}	7 7112867 {line}	90 1100048 {word}	/36	20 4000731 ⏎beta-La2Mo2O9	17 7704452 Na5Lu(WO4)4	10 1561892 Atacamite	8 2104734 Pyrrhotite	6 4000584 beta-La2Mo2O9
_chemical_name_systematic	59.144	1	1.00	2	251520 1000004 {text}	41514 1000017 {line}	14449 1000020 {word}	370 1516885 {0.11 - 2.01504e+07}
_chemical_operator_usercomment	0.000	1	1.00	1	1 1565515 James Lever/ Sylvia Urban
_chemical_optical_rotation	0.008	1	1.00	1	42 1505662 {line}	/39	2 7204343 [\a]~D~= +66.26 (c=3, CH~2~Cl~2~) for pure ligand
_chemical_oxdiff_formula	3.261	1	1.00	1	12023 1502284 {line}	4952 1503501 {word}
_chemical_oxdiff_usercomment	0.856	1	1.00	1	4 4345125 {text}	2682 1502409 {line}	1708 1513693 {word}	64 1520079 {-173 - 2.20918e+09}
_chemical_properties_physical	1.156	1	1.00	1	1 7132380 {text}	1795 1503013 {line}	4219 1513109 {word}	/339	1276 1546757 Air-sensitive,Moisture-sensitive	528 1543516 Air-sensitive,Moisture-sensitive,Oxygen-sensitive	428 1517745 Air-sensitive	341 1519367 Moisture-sensitive	277 1518248 Air-sensitive, Moisture-sensitive
_chemical_source_common	0.004	1	1.00	1	6 1501855 ACN	5 7214358 EtOH	3 7214363 EE/isohex	2 1549733 TOL/TBME	1 4038363 THF/TOL	1 7214357 EE/isohexane	1 1501908 DCE/CDCl3/ACN	1 1501854 ACT
_chemical_temperature_decomposition	0.065	1	1.00	1	336 1502913 {66 - 1256}
_chemical_temperature_decomposition_gt	0.014	1	1.00	1	72 1502814 {140 - 1073.15}	/55	5 1552682 503	4 1552637 453	3 2004374 573.15
_chemical_temperature_decomposition_lt	0.000	1	1.00	1	1 4025554 435.9
_chemw03_alert_2_a	0.001	1	1.00	1	2 4129762 ⏎PROBLEM: The ratio of given/expected molecular weight ⏎as calculated from the _atom_site* data lies outside ⏎the range 0.90 <> [...]	1 7118344 ⏎PROBLEM: The ratio of given/expected molecular weight ⏎as calculated from the _atom_site* data lies outside ⏎the range 0.90 <> [...]	1 4338448 ⏎PROBLEM: ALERT: The ratio of given/expected molecular weight as⏎calculated from the _atom_site* data lies outside⏎the range 0.9[...]	1 4125656 ⏎Problem:  ALERT: The ratio of given/expected molecular weight as⏎calculated from the _atom_site* data lies outside⏎the range 0.[...]	1 4120480 ⏎Problem: The ratio of given/expected molecular weight as⏎            calculated from the _atom_site* data lies outside⏎        [...]
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_citation_book_publisher_city	0.005	1	1.00	1	28 9000047 New York, London, Sydney
_citation_book_title	0.007	1	1.00	1	39 5900000 Organicheskaja Kristallokhimija
_citation_coordinate_linkage	0.014	1	1.07	3	72 1010549 yes	4 1539747 no
_citation_country	0.013	1	1.00	1	39 5900000 USSR	28 9000047 US	1 1010836 USA
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_citation_journal_id_ASTM	5.850	1	1.00	4	2 7105575 {text}	4 7214196 {line}	30493 1010549 {word}	2 1525390 {100013 - 100030}	/730	2892 1509010 ZAACAB	2854 1508974 JSSCBI	1661 1508990 JCOMAH	1599 1508992 JALCEU	1283 2105333 ACBCAR
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_citation_special_details	0.006	1	1.03	2	28 9000047 The Wyckoff, R. W. G. book contains republication of the atomic coordinates⏎of this structure.	3 4100531 ⏎ Article contains corrections for the original publication. It only deals⏎ with the incorrectly printed initials of one of the [...]	1 2209646 ⏎ Citation is a corrigendum of the primary citation. It states that the NH4+⏎ cation was incorrectly identified as a Na+ cation.	1 2209646 Citation relates to the original coordinate set	1 1539747 Sample source and unit cell parameter a taken from this publication (S.G.).
_citation_title	0.011	1	1.02	2	28 9000047 Crystal Structures	3 4100531 ⏎ A Reversible Polymorphic Phase Change Which Affects the Luminescence and⏎ Aurophilic Interactions in the Gold(I) Cluster Compl[...]	2 2104750  Structure and magnetism in synthetic pyrrhotite Fe7S8: ⏎a powder neutron-diffraction study	2 2104744  Structural disorder in hydoxyapatite	2 2104742  The crystal structure refinement of chalcopyrite, CuFeS2	2 2104739  Structure and magnetism in synthetic pyrrhotite Fe7S8: a ⏎powder neutron-diffraction study	2 2104741  Arsenopyrite crystal-chemical relations	2 2104743  High temperature structures of the rutile-type oxides, TiO2 and SnO2	2 2104745  Foitite, ((Fe2+)2 (Al,Fe3+)) Al6 Si6 O18 (B O3)3 (OH)4, a new alkali-⏎deficient tourmaline: description and crystal structure	2 2104737  Lattice parameters, coefficients of thermal expansion and ⏎atomic weights of purest silicon and germanium	2 2104736  X-ray structural investigation of single crystals of lanthanum, ⏎cerium, and samarium hexaborides	2 2104746  Crystal structure refinements of Magnesite, Calcite, Rhodochrosite,⏎Siderite, Smithonite, and Dolomite, with the discussion of [...]	1 1539747 The structure of magnetite	1 1010836 Solid-State ^127^I NMR and GIPAW DFT Study of Metal Iodides and Their⏎Hydrates: Structure, Symmetry, and Higher-Order Quadrupole[...]	1 1010549 Crystal structure of Cancrinite from D\^od\^o, Korea, I	1 2209646 Sodium perchlorate in the space group Pnma. Corrigendum	1 2209646 Sodium perchlorate in the space group <i>Pnma</i>
_citation_year	0.263	1	1.05	4	1438 1010549 {1923 - 2024}	/69	150 1519450 2015	127 1557143 2020	124 1568890 2023	105 1551093 2019	95 1549589 2018	83 1546822 2017	80 1567466 2022	71 1561832 2021
_cod_changelog_entry_author	1.126	1	1.18	7	5596 7702370 {text}	1334 1000042 {line}	5 2105675 {word}	/27	2316 7702370 cod-tools version 3.8.0⏎Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius	1775 9000000 cod-tools version 3.8.0⏎Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius	1219 1000042 Vaitkus, Antanas	755 9000019 cod-tools version 3.10.1⏎Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius	740 9000000 cod-tools version 3.10.1⏎Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius	57 1548618 Saulius Gra\<zulis
_cod_changelog_entry_date	1.126	1	1.18	7	6934 1000042 {word}
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_cod_changelog_entry_text	1.126	1	1.18	7	6622 1000042 {text}	314 1100936 {line}	/888	4043 7702370 Derived atom types and hydrogen counts⏎from atom names that follow the AMCSD naming convention⏎(Wat == water, O-H == hydroxyl).	292 1100936 Updated bibliographic information.
_cod_citation_special_details	0.008	1	1.00	1	38 5900000 ⏎⏎Coordinates are presented as published in this book, Kitajgorodskij's⏎"Organicheskaja Kristallokhimija", keyed in manually.⏎⏎S[...]	1 5900034 ⏎Coordinates are presented as published in this book, Kitajgorodskij's⏎"Organicheskaja Kristallokhimija", keyed in manually.⏎⏎Sa[...]	1 1010836 ⏎⏎Coordinates in this COD entry are presented as published in the⏎supplementary data of Cory M. Widdifield and David L. Bryce,⏎J[...]
_cod_data_source_URL	0.000	1	1.00	1	1 1100110 http://scripts.iucr.org/cgi-bin/sendcif?wn6225sup1
_cod_data_source_block	92.689	1	1.00	1	167 1501645 {text}	10 4001635 {line}	426426 1004006 {word}	55859 1004018 {-175 - 3.63637e+13}
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_cod_database_code	99.959	1	1.00	1	520301 1000000 {1e+06 - 9.01793e+06}
_cod_database_fobs_code	11.308	1	1.00	1	58862 1008808 {1.10091e+06 - 9.01475e+06}
_cod_depositor_comments	47.717	1	1.00	1	178841 1000000 {text}	69536 1501602 {line}
_cod_depositor_requested_release_date	0.014	1	1.00	1	34 3000499 2024-11-17	6 3000536 2025-03-29	6 3000546 2024-12-14	5 3000533 2024-11-29	5 3000552 2024-12-26	3 3000559 2025-08-02	2 3000544 2024-12-06	2 3000557 2025-06-27	1 3000564 2025-03-03	1 3000569 2025-05-01	1 3000562 2025-08-15	1 3000567 2025-04-12	1 3000563 2025-02-16	1 3000498 2025-04-27	1 3000566 2025-03-17	1 3000497 2025-04-23	1 3000565 2024-10-01	1 3000568 2025-04-18
_cod_duplicate_entry	1.041	1	1.00	1	5420 1000000 {1e+06 - 9.01736e+06}
_cod_enantiomer_of	0.000	1	1.00	1	1 4105851 4105625	1 4105625 4105851
_cod_entry_issue_author	0.035	1	1.01	2	133 1004017 Saulius Gra\<zulis	36 1516168 Andrius Merkys	10 2105051 AMCSD	3 4028411 Vaitkus, Antanas	1 4034420 Miguel Quir\'os
_cod_entry_issue_date	0.035	1	1.01	2	181 1004017 {word}	/28	120 2204639 2010-03-20	28 2206769 2017-02-20	5 2105051 2021-11-08
_cod_entry_issue_description	0.036	1	1.01	2	183 1004017 {text}	5 9000756 {line}	/41	120 2204639 ⏎    This file does not describe any real compound and was retracted by⏎    the authors. The previously deposited coordinates ca[...]	28 2206769 ⏎    This file does not describe any real compound and was retracted by⏎    the authors. The previously deposited coordinates ca[...]	2 7026981 ⏎The following comments are present in the supplementary file⏎https://www.rsc.org/suppdata/dt/1998/3635/804119i.txt :⏎⏎#    Anis[...]
_cod_entry_issue_id	0.037	1	1.01	2	195 1004017 1	2 2100852 2
_cod_entry_issue_origin	0.037	1	1.01	2	181 1004017 original	12 1516168 upstream	2 2209646 experiment	1 1100919 deposition
_cod_entry_issue_severity	0.037	1	1.01	2	151 1558625 retraction	25 1004017 warning	15 1539747 note	6 1100919 error
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_cod_original_cell_volume	31.875	1	1.00	1	8 2001144 {line}	42 1507216 {word}	165864 1008828 {-153.95 - 2.17134e+06}
_cod_original_formula_iupac	0.034	1	1.00	1	1 2007387 {text}	175 1543663 {line}	/174	3 2021421 2C12 H14 Cl N4 +, 2C7 H5 O4 -, H2 O1
_cod_original_formula_moiety	0.383	1	1.00	1	7 1546806 {text}	1951 1100811 {line}	29 1545833 {word}	6 1544175 {204 - 530.2}
_cod_original_formula_structural	0.000	1	1.00	1	1 2102071 (C60)8 (C4 N4 S6)6
_cod_original_formula_sum	17.909	1	1.00	1	665 1001031 {text}	91844 1000002 {line}	711 1001668 {word}
_cod_original_formula_units_Z	0.662	1	1.00	1	1 8101578 {line}	1 2207443 {word}	3445 1008068 {1 - 260}	/72	1159 1502128 4	1145 1008068 2	519 1100964 1	235 1508202 8	85 1506593 6
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_cod_original_sg_symbol_H-M	44.554	1	1.00	1	129016 1000001 {line}	102894 1000000 {word}	3 4515199 {0 - 62}
_cod_original_sg_symbol_Hall	3.897	1	1.00	1	302 1510959 {text}	13982 1010134 {line}	5997 1000028 {word}	2 4129711 {1 - 1}
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_cod_related_entry_database	9.777	1	1.04	10	34801 1000017 ChemSpider	17626 1000007 AMCSD	256 1000032 MPOD	72 1544636 Wikidata	13 9000094 Wikipedia	4 4001772 TCOD	3 2100000 PubChem	2 2006278 DrugBank	2 9014007 COD
_cod_related_entry_description	0.007	1	1.49	4	4 9014007 {text}	12 1548818 {line}	36 1544636 {word}	/35	4 4001772 DFT optimised structure from the same publication	4 9000744 anorthite	3 9013682 clinozoisite	2 9014007 ⏎ Entry in the AMCSD served as the basis for the entry in the COD.
_cod_related_entry_id	9.777	1	1.04	10	50892 1000007 1	1634 1000032 2	153 1000032 3	51 1000032 4	19 1000032 5	13 1000032 6	8 1000032 7	4 1000032 8	3 1000032 9	2 1000032 10
_cod_related_optimal_entry_code	0.001	1	1.00	1	1 9000128 9014060	1 9000127 9014290	1 9017922 2105051	1 9000126 9015986	1 1538611 1566716
_cod_related_optimal_struct	0.006	1	1.00	1	33 1517077 {1.10122e+06 - 4.11165e+06}	/24	2 2100861 2100859	2 2103521 2103520	2 2103518 2103517	2 2103507 2103509	2 2103504 2103503	2 2103513 2103512	2 4109833 4109822	2 2103525 2103524	2 2100860 2100858	1 4110287 4110275
_cod_related_suboptimal_entry_code	0.000	1	1.00	1	1 2105051 9017922	1 1566716 1538611
_cod_related_suboptimal_struct	0.004	1	1.40	2	28 2100858 {2.10086e+06 - 4.11167e+06}
_cod_same_crystal_as	0.000	1	1.00	1	1 4060527 4062828
_cod_struct_determination_method	0.181	1	1.00	1	920 1512487 theoretical	20 1546034 powder diffraction	2 1544728 single crystal
_comment	0.001	1	1.00	1	1 8103028 I m m m (ohne Fehlordnung von Ge2)	1 4024665 ⏎The aliphatic tether portion of this molecule exhibits disorder.⏎The primary chain (68%) is well behaved and refine well while [...]	1 1519758 ⏎The Br5 atom represents 5% of a possible tribromo derivative
_comment_alert_responses	0.001	1	1.00	1	1 4334602 ⏎Platon program SQUEEZE used to resolve unrefined solvent.⏎Program found void 971 angstroms3 and 383 e. This was associated⏎with[...]	1 4334600 ⏎B level alerts (2_B) were generated and are attributed to short O-H and H-C ⏎interactions and long hydrogen bonds of 1.9-2 are [...]	1 4334599 ⏎B level alerts (2_B), (4_B) were generated and are attributed to short O-H and ⏎H-C interactions and long hydrogen bonds of 1.9[...]
_comments	0.002	1	1.00	1	1 4511062 ⏎Large parts of the structure are either disordered, are ill defined solvent ⏎molecules, or both and a multitude of restraints w[...]	1 4511061  ⏎About half of the unit cell volume (47%) is occupied with ill defined ⏎solvate molecules. Some of the molecules appear to be n[...]	1 4511063 ⏎Large fractions of the unit cell volume are filled with diffuse ⏎solvent and/or heavily disordered triflate anions. The residua[...]	1 4316736 ⏎ArF-Au Anions exhibit an interwoven or overlapping structures where the Au⏎and para-F atoms can be thought of as alternating po[...]	1 4316732 ⏎Hydrogen atoms on DMF were not located. Eight were added to the ⏎unit card to correct the molecular formula and density and F00[...]	1 4064750 ⏎ The crystal diffracts weakly at high angles, for this reason _diffrn_measured_fraction_theta_full_low is  0.90.⏎ We have not t[...]	1 4316735 ⏎Gold atoms were found to be disorderd over two positions, Au1 and Au1B were ⏎at 92 and 8 % occupancy giving Au1-C31, Au1-C37  b[...]	1 4038429 ⏎This is the second daset collected for this crystal at room temperature.⏎The data quality is good than the previous dataset 180[...]	1 4038428 ⏎
_complex3-fcf	0.000	1	1.00	1	1 4347295 ⏎   0   0  -1    1.76    0.08⏎   0   0  -1    1.82    0.08⏎   0   0   1    1.55    0.08⏎   0  -1   0   41.88    1.21⏎   0   1   [...]
_compound_number	0.004	1	1.00	1	2 4303456 1	2 4074170 5	2 4071286 4	1 4339317 10	1 4079730 3	1 4337137 3a	1 4074168 2b	1 4070283 4g[PF6]	1 4074169 2c	1 7011658 2	1 7007009  1 	1 4314505 7	1 4075657 13	1 4070282 3h[PF6]	1 4070281 3f[BPh4]	1 4070280 3b[BPh4]	1 4070279 3a[BPh4]	1 4315353 3.CH2Cl2
_computing-absorption_correction	0.001	1	1.00	1	3 4076627 DIFABS
_computing-corr_abs	0.000	1	1.00	1	2 7103935 DIFABS
_computing.bruker_data_scaling	0.037	1	1.00	1	172 1518305 SADABS V2012/1 (Bruker AXS Inc.)	10 1567308 SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction	2 4513968 SADABS V2014/3 (Bruker AXS)	2 1552712 SADABS V2014/5 (Bruker AXS)	2 1544780 SADABS V2012/1 (Bruker AXS)	1 7116273 SADABS V2014/3 (Sheldrick 2014)	1 4514745 SADABS V2016/2 - Bruker AXS area detector scaling and absorption correction	1 4089195 SADABS V2014/4 (Bruker AXS Inc.)	1 4033309 SADABS V2008/1 (Sheldrick)	1 1548576 SADABS V2014/5 (Bruker AXS Inc.)
_computing.cell_refinement	0.006	1	1.00	1	15 1519000 APEX2 v2013.6--2 (Bruker AXS)	6 1572278 SAINT V8.40B (Bruker Nano, Inc., 2019)	4 1567308 SAINT V8.40B (Bruker AXS LLC, 2019)	3 7244629 SAINT V8.38A (Bruker AXS Inc., 2017)	2 7248929 SAINT V8.40B (Bruker AXS Inc., 2019)	1 1571649 SAINT V8.5.0.27 (Bruker AXS LLC, 2023)
_computing.data_collection	0.004	1	1.00	1	15 1519000 APEX2 (Bruker AXS)	5 1564427 Bruker	1 4518921 Bruker Instrument Service vV6.2.10
_computing.data_reduction	0.007	1	1.00	1	15 1519000 SAINT V8.32B (Bruker AXS Inc., 2013)	6 1572278 SAINT V8.40B (Bruker Nano, Inc., 2019)	5 1564427 SAINT	4 4518921 SAINT V8.38A (Bruker AXS Inc., 2017)	4 1567308 SAINT V8.40B (Bruker AXS LLC, 2019)	2 7248929 SAINT V8.40B (Bruker AXS Inc., 2019)	1 7243373 DIALS 2.2.2-ga00882522-release (Winter, G. et al., 2018)	1 1571649 SAINT V8.5.0.27 (Bruker AXS LLC, 2023)
_computing.molecular_graphics	0.003	1	1.00	1	15 1519000 Bruker SHELXTL	1 1571649 shelXle (C.B. Huebschle, rev 1503)
_computing.publication_material	0.003	1	1.00	1	15 1519000 Bruker SHELXTL
_computing.structure_refinement	0.005	1	1.00	1	15 1519000 SHELXL--2013 (Sheldrick 2013)	10 1567308 SHELXL--2018/3 (Sheldrick, 2018)	1 4514745 SHELXL--2016/6 (Sheldrick, 2016)	1 1571649 SHELXL-2019/1 (Sheldrick, 2019)
_computing.structure_solution	0.005	1	1.00	1	15 1519000 SHELXS--97 (Sheldrick 2008)	10 1567308 SHELXT 2018/2 (Sheldrick, 2018)	1 7244629 SHELXT--2014/5 (Sheldrick, 2014)	1 4514745 SHELXT, VERSION 2014/5 (Sheldrick, 2014)
_computing_absolute_conf	0.000	1	1.00	1	1 7011597 Flack H D (1983), Acta Cryst. A39, 876-881
_computing_aspherical_atom_model	0.002	1	1.00	1	12 4326125 Invariomtool (Huebschle et al, 2007)
_computing_bruker_data_scaling	0.027	1	1.00	1	103 1545899 SADABS V2012/1 (Bruker AXS Inc.)	10 1554504 SADABS V2018/1 (Bruker AXS Inc.)	9 4081883 SADABS V2008/1 (Bruker AXS)	5 7244629 SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction	4 7717166 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction	3 1571261 SADABS V2016/2 (Bruker AXS Inc.)	1 7708849 SADABS--2016/2 (Bruker AXS Inc.)	1 7157879 ⏎SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction⏎(Bruker AXS Inc., 2016)	1 4032763 SADABS V2014/5 (Bruker AXS)	1 7708848 SADABS-2016/2 (Bruker AXS Inc.)
_computing_cell_reduction	0.000	1	1.00	1	1 7024679 HKL2000 (Otwinowski & Minor, 1997)
_computing_cell_refinement	73.079	1	1.00	1	38863 1100809 {text}	306400 1000005 {line}	35120 1000000 {word}	4 4330512 {0.05 - 7303}
_computing_cell_refinment_reference	0.014	1	1.00	1	12 1504368 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)⏎(compiled Oct 18 2006,16:28:17)	10 1504366 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)⏎(compiled Feb 22 2006,13:01:44)	6 1504367 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)⏎(compiled Aug 28 2006,13:05:05)	6 1504934 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)⏎(compiled Apr 27 2007,17:53:11)	6 4110621 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)⏎(compiled Sep 25 2003,17:01:[...]	4 4000968 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)⏎(compiled May  8 2007,13:10:02)	3 7202428 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)⏎(compiled Apr 1 2005,17:53[...]	3 4316600 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)⏎(compiled Jan 13 2006,17:25:00)	3 1504936 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)⏎(compiled Jan 10 2008,16:37:18[...]	3 4109489 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)⏎(compiled Jun 12 2006,17:01:16)	3 4109663 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)⏎(compiled Apr  1 2005,17:5[...]	3 4109488 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)⏎(compiled Dec  1 2005,[...]	2 4331725 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)⏎(compiled Oct 19 2004,12:04:[...]	2 4104259 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.26 beta (release 01-03-2005 CrysAlis171 .NET)⏎(compiled Mar  2 2005,09:02:[...]	2 4104877 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)⏎(compiled Mar 23 2006,23:39:28)	1 4109664 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.26pre9 beta (release 04-02-2005 CrysAlis171 .NET)⏎(compiled Feb  4 2005,10[...]	1 4107821 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.4 (release 21-02-2006 CrysAlis171 .NET)⏎(compiled Feb 21 2006,18:13:41)	1 4304392 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)⏎(compiled Mar  9 2004,10:06:[...]	1 7201776 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)⏎(compiled Dec 1 2005,1[...]
_computing_corr_abs	0.004	1	1.00	1	19 4077122 DIFABS
_computing_corrections_abs	0.000	1	1.00	1	1 4505640 Difabs
_computing_crystallite_size	0.000	1	1.00	1	1 1540393 202.7
_computing_data-reduction	0.001	1	1.00	1	4 4313190 XCAD4 (Harms, 1996)
_computing_data_collection	70.803	1	1.00	2	39802 1000018 {text}	309924 1000000 {line}	18814 1000001 {word}	9 1563171 {0.05 - 9824}
_computing_data_collection_reference	0.014	1	1.00	1	12 1504368 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)⏎(compiled Oct 18 2006,16:28:17)	10 1504366 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)⏎(compiled Feb 22 2006,13:01:44)	6 4110621 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)⏎(compiled Sep 25 2003,17:01:[...]	6 1504367 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)⏎(compiled Aug 28 2006,13:05:05)	6 1504934 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)⏎(compiled Apr 27 2007,17:53:11)	4 4000968 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)⏎(compiled May  8 2007,13:10:02)	3 4316600 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)⏎(compiled Jan 13 2006,17:25:00)	3 7202428 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)⏎(compiled Apr 1 2005,17:53[...]	3 4109663 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)⏎(compiled Apr  1 2005,17:5[...]	3 4109489 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)⏎(compiled Jun 12 2006,17:01:16)	3 4109488 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)⏎(compiled Dec  1 2005,[...]	3 1504936 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)⏎(compiled Jan 10 2008,16:37:18[...]	2 4331725 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)⏎(compiled Oct 19 2004,12:04:[...]	2 4104259 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.26 beta (release 01-03-2005 CrysAlis171 .NET)⏎(compiled Mar  2 2005,09:02:[...]	2 4104877 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)⏎(compiled Mar 23 2006,23:39:28)	1 4109664 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.26pre9 beta (release 04-02-2005 CrysAlis171 .NET)⏎(compiled Feb  4 2005,10[...]	1 4107821 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.29.4 (release 21-02-2006 CrysAlis171 .NET)⏎(compiled Feb 21 2006,18:13:41)	1 7201776 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)⏎(compiled Dec 1 2005,1[...]	1 4304392 ⏎CrysAlis CCD, Oxford Diffraction Ltd.,⏎Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)⏎(compiled Mar  9 2004,10:06:[...]
_computing_data_correction	0.001	1	1.00	1	2 7213077 ⏎ MSC/AFC Diffractometer Control Software⏎ (Molecular Structure Corporation, 1988)	1 7004622 ⏎SQUEEZE - P. v.d. Sluis and A. L. Spek, Acta Crystallogr.,⏎Sect A 1990, 46, 194-201.
_computing_data_indexing	0.000	1	1.00	1	1 1500024 McMaille
_computing_data_merging	0.003	1	1.00	1	5 4503799 SHELXTL V6.10 UNIX (Bruker, 2001)	4 4023369 SHELXTL V6.10 [NT] (Bruker, 2001)	3 1558935 SHELXTL V2008/4 (Bruker, 2008)	2 7156920 SHELXL	2 4507811 SHELXTL XL V6.12 XP (Bruker, 2001)	1 7153687 SHELXTL V6.12 (Bruker, 2001)
_computing_data_reduction	73.357	1	1.00	1	42297 1100809 {text}	300835 1000000 {line}	38699 1000019 {word}	4 4330512 {0.03 - 513}
_computing_data_reduction2	0.000	1	1.00	1	1 4311698 Bruker SAINT v5.04
_computing_data_reduction_reference	0.014	1	1.00	1	12 1504368 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)⏎(compiled Oct 18 2006,16:28:17)	10 1504366 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)⏎(compiled Feb 22 2006,13:01:44)	6 1504367 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)⏎(compiled Aug 28 2006,13:05:05)	6 1504934 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)⏎(compiled Apr 27 2007,17:53:11)	6 4110621 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)⏎(compiled Sep 25 2003,17:01:[...]	4 4000968 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)⏎(compiled May  8 2007,13:10:02)	3 7202428 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)⏎(compiled Apr 1 2005,17:53[...]	3 4316600 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)⏎(compiled Jan 13 2006,17:25:00)	3 1504936 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)⏎(compiled Jan 10 2008,16:37:18[...]	3 4109489 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)⏎(compiled Jun 12 2006,17:01:16)	3 4109663 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)⏎(compiled Apr  1 2005,17:5[...]	3 4109488 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)⏎(compiled Dec  1 2005,[...]	2 4331725 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)⏎(compiled Oct 19 2004,12:04:[...]	2 4104259 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.26 beta (release 01-03-2005 CrysAlis171 .NET)⏎(compiled Mar  2 2005,09:02:[...]	2 4104877 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)⏎(compiled Mar 23 2006,23:39:28)	1 4109664 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.26pre9 beta (release 04-02-2005 CrysAlis171 .NET)⏎(compiled Feb  4 2005,10[...]	1 4107821 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.29.4 (release 21-02-2006 CrysAlis171 .NET)⏎(compiled Feb 21 2006,18:13:41)	1 4304392 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)⏎(compiled Mar  9 2004,10:06:[...]	1 7201776 ⏎CrysAlis RED, Oxford Diffraction Ltd.,⏎Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)⏎(compiled Dec 1 2005,1[...]
_computing_data_refinement	0.000	1	1.00	1	1 7039882 SAINT
_computing_data_scaling	0.000	1	1.00	1	1 4084230 SADABS V2008/1 (Bruker AXS)
_computing_ligand_restraints	0.004	1	1.00	1	12 1568301 Grade Web Server, http.//grade.globalphasing.org	10 4127935 Grade Web Server, http://grade.globalphasing.org
_computing_molecular_graphi3s	0.000	1	1.00	1	1 7712073 ShelXle C. B. Hubschle (Rev 749 ,2011)
_computing_molecular_graphics	66.652	1	1.00	3	25420 1000001 {text}	297520 1000000 {line}	23996 1004000 {word}	1 4072394 {0 - 0}
_computing_molecular_model	0.003	1	1.00	1	17 1568301 DSR (Kratzert, 2015)
_computing_publication_material	66.774	1	1.00	1	24364 1000001 {text}	281794 1000005 {line}	41413 1000000 {word}	1 4072394 {0 - 0}
_computing_r-bragg	0.000	1	1.00	1	1 7055456 1.413	1 1540393 1.447
_computing_refinement_gui	0.012	1	1.00	1	33 1518252 shelXle (Huebschle, 2014)	17 4086177 shelXle rev 647 (Hubschle et al, 2011)	12 1508353 shelXle (Huebschle et al, 2011)
_computing_special_details	0.008	1	1.00	1	41 1503541 {text}	/41	1 7021311 ⏎TITL ljh71 in P2(1)2(1)2(1)⏎CELL 1.54178 14.0434 20.3321 25.7605 90.000 90.000 90.000⏎ZERR 4.00 0.0004 0.0006 0.0006 0.000 0.00[...]
_computing_structure_graphics	0.000	1	1.00	1	1 4309590 ORTEP-II (Johnson, 1976)
_computing_structure_refinement	84.520	1	1.00	1	17239 1000001 {text}	405521 1000000 {line}	17180 1000019 {word}
_computing_structure_solution	78.777	1	1.00	1	20218 1100053 {text}	371816 1000000 {line}	18013 1100716 {word}
_contact_crystallographer_email	0.019	1	1.00	1	59 1501853 staples@chemistry.msu.com	34 1501852 xraystaples@chemistry.msu.com	3 7104777 vanchura@msu.edu	2 4132964 xraystaples@crystalspec.com	1 4072182 Staples@chemistry.msu.edu	1 4025500 xraystaples@chemistry.msu.edu.com
_contact_crystallographer_name	0.018	1	1.00	1	92 1501852 Richard Staples	3 7104777 Britt Vanchura
_conventional_r1_(i>2\s(i))	0.006	1	1.00	1	5 4070473 0.034	3 4314406 0.028	3 4068684 0.020	2 4314409 0.048	2 4065647 0.033	2 7000502 0.018	2 4314411 0.038	2 4070472 0.030	1 7001147 0.021	1 7002668 0.035	1 4070475 0.042	1 4070474 0.054	1 7001146 0.040	1 4314405 0.017	1 4314407 0.022	1 7002671 0.051	1 7113400 0.032	1 7702881 0.043	1 7702882 0.026
_conventional_r1_(i>2\s(i))_(5373_reflections)	0.000	1	1.00	1	1 7007799 0.019
_creation_method	0.000	1	1.00	1	1 7115878 SHELXL-97
_crystal	0.000	1	1.00	1	1 7238418 dimension
_crystal_density	0.000	1	1.00	1	1 1543882 4.956
_crystal_size_max	0.000	1	1.00	1	1 4074559 0.29
_d(hkl)_range	0.000	1	1.00	1	1 7051011 (14.228 - 0.867)	1 7010416 (12.453 - 0.809) 
_d_diffrn_detector_area_resol_mean	0.000	1	1.00	1	1 7155913 8.3333
_d_diffrn_radiation_type	0.000	1	1.00	1	2 4001910 MoK\a
_d_diffrn_reflns_number	0.000	1	1.00	1	1 7154641 10939
_d_diffrn_standards_number	0.000	1	1.00	1	1 7106354 not applicable
_data	0.000	1	1.00	1	1 7225985 CoNi
_data_collection	0.001	1	1.00	1	3 4342174 Bruker SMART	1 4076433 RAPID-AUTO (Rigaku, 1998)
_data_collection_special_details	0.000	1	1.00	1	1 4504088 ⏎Three data sets were collected with the pressure cell glued by three⏎different orientations on the goniometer head to similate [...]	1 4504085 ⏎Two data sets were collected with the pressure cell glued by two⏎different orientations on the goniometer head to similate two [...]
_data_compound	0.000	1	1.00	1	1 7207698 LiVOPO4.2H2O	1 4505045 1
_data_diffrn_reflns_theta_max	0.000	1	1.00	1	1 4303341 30.009
_data_diffrn_reflns_theta_min	0.000	1	1.00	1	1 4303341 2.027
_database_code_amcsd	3.385	1	1.00	1	17619 1000007 {2 - 21048}
_database_code_depnum_ccdc_archive	0.000	1	1.00	1	1 7050321 CCDC 227344	1 3500137 2300552
_database_code_depnum_csd_archive	0.000	1	1.00	1	1 4307143 CSD 416130	1 4307142 CSD 416090
_database_code_depnum_icsd_archive	0.001	1	1.00	1	1 7224084 ICSD 430423	1 7224085 ICSD 430424	1 7224083 ICSD 430422	1 7224082 ICSD 430421
_database_code_name	0.000	1	1.00	1	1 4032020 JMC1
_definition	0.000	1	1.00	1	1 7022014  SIMU restraints were applied to carbon atoms of phenyl and pyridine rings⏎to improve the quality of ellipsoid.i.e a total of 23[...]
_details_about_the_squeezed_material	0.001	1	1.00	1	1 7235563 ⏎loop_⏎  _platon_squeeze_void_nr⏎  _platon_squeeze_void_average_x⏎  _platon_squeeze_void_average_y⏎  _platon_squeeze_void_averag[...]	1 7235562 ⏎loop_⏎  _platon_squeeze_void_nr⏎  _platon_squeeze_void_average_x⏎  _platon_squeeze_void_average_y⏎  _platon_squeeze_void_averag[...]	1 7233569 ⏎loop_⏎  _platon_squeeze_void_nr⏎  _platon_squeeze_void_average_x⏎  _platon_squeeze_void_average_y⏎  _platon_squeeze_void_averag[...]
_detector_sample_distance_cm	0.007	1	1.00	1	24 4065647 6.00	11 4070473 5.00	3 7007799 4.00	1 4314406 6.50
_di_diffrn_source	0.000	1	1.00	1	1 1554084 micro-source
_diffn_detector_area_resol_mean	0.000	1	1.00	1	1 7110404 9.09
_diffr_source_current	0.002	1	1.00	1	4 7115255 40_mA	3 7702406 40	1 7702405 50
_diffr_source_power	0.002	1	1.00	1	4 7702405 2.0	4 7115255 2.00_kW	2 7702402 1.2
_diffr_source_type	0.002	1	1.00	1	10 7115255 Spellman DF4 Series
_diffr_source_voltage	0.002	1	1.00	1	4 7115255 50_kV	3 7702406 50	1 7702405 40
_diffractometer_make_and_type	0.000	1	1.00	1	1 1557445 Rigaku R-AXIS RAPID
_diffrm_measurement_method	0.000	1	1.00	1	1 4313281 \w/2\q
_diffrn.ambient_pressure_su	0.002	1	1.00	1	12 7133546 20000
_diffrn.ambient_temp_esd	0.001	1	1.00	1	5 4037819 2.0
_diffrn_ambient_environment	3.117	1	1.00	1	8 4115742 {text}	644 1504350 {line}	15569 1507947 {word}	1 4039024 {150 - 150}	/41	13363 1516471 N~2~	2057 1507947 air	236 1504350 diamond-anvil cell
_diffrn_ambient_pressure	0.851	1	1.00	1	110 1506829 {line}	5 1516355 {word}	4312 1000007 {0 - 2.71e+08}
_diffrn_ambient_pressure_gPa	0.001	1	1.00	1	1 2100647 8.28	1 2100644 5.57	1 2100638 1.46	1 2100641 2.59	1 2100635 0.0001
_diffrn_ambient_temperature	86.608	1	1.00	1	4 1507277 {line}	22 2001739 {word}	450785 1000000 {0 - 3548}
_diffrn_ambient_temperature_device	0.000	1	1.00	1	2 1573073 Oxford Cryostream 800
_diffrn_attenuator_code	0.004	1	1.27	4	19 1505699 1	2 1505699 4	2 1505699 2	2 4321857 13.364	2 1505699 3	1 4323408 yes
_diffrn_attenuator_scale	0.004	1	1.27	4	28 1505699 {0 - 91.4}	/21	5 4322923 19.14	2 1505699 1.000	2 4319196 13.78	2 7702338 17.023	1 7213093 11.8
_diffrn_crystal_treatment	0.079	1	1.00	1	199 1504972 {text}	214 1540562 {line}	/36	190 1540562 flash frozen in gaseous N2	67 1513104 ⏎attached with Exxon Paratone N, to a short length ⏎of fibre supported on a thin piece of copper wire ⏎inserted in a copper moun[...]	32 7001148 ⏎attached with Exxon Paratone N, to a short length⏎of fibre supported on a thin piece of copper wire⏎inserted in a copper mounti[...]	25 1518483  ⏎Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported ⏎in a copper mounting pin, then quenched in a cold nit[...]	18 1564340  ⏎Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported ⏎in a copper mounting pin, then quenched in a cold nit[...]
_diffrn_delta_phi	0.000	1	1.00	1	1 8100923 0.8
_diffrn_detector	8.610	1	1.00	1	69 1517954 {text}	41701 1100153 {line}	3045 1502195 {word}	/665	23430 1100798 CCD plate	4552 1557263 Hybrid Pixel Array Detector	2331 1502077 CCD area detector	1540 1513439 Bruker APEX2 area detector
_diffrn_detector_area_device_type	0.000	1	1.00	1	1 4114081 CCD camera
_diffrn_detector_area_eff_mos_spread	0.000	1	1.00	1	1 4318537 0.005
_diffrn_detector_area_expos_time	0.000	1	1.00	1	1 4318537 26.00_min
_diffrn_detector_area_phi_end	0.000	1	1.00	1	1 4318537 180.0
_diffrn_detector_area_phi_incr	0.000	1	1.00	1	1 4318537 1.5
_diffrn_detector_area_phi_start	0.000	1	1.00	1	1 4318537 0.0
_diffrn_detector_area_plate_dist	0.000	1	1.00	1	1 4318537 60.0_mm
_diffrn_detector_area_profile_max	0.000	1	1.00	1	1 4318537 23
_diffrn_detector_area_profile_min	0.000	1	1.00	1	1 4318537 9
_diffrn_detector_area_resol_max	0.000	1	1.00	1	2 7214085 1.33
_diffrn_detector_area_resol_mean	26.910	1	1.00	1	75 1506722 {text}	2935 1502261 {line}	1937 1100771 {word}	135124 1000005 {-2.6 - 1.04858e+06}
_diffrn_detector_crystal_distance	0.000	1	1.00	1	2 7012830 70 mm
_diffrn_detector_details	0.007	1	1.00	1	6 1519661  curved position-sensitive detector-array of 80 counter tubes, height: 300 mm,⏎resolution: 3 mm (B. Krimmer, R. Gilles, K. Zeite[...]	5 7232044 ⏎Array of eleven flat square fiber-optically coupled scintillator PSD ⏎with 64 x 64 pixels and active area of 192 x 192 mm each⏎[...]	4 7233626 ⏎array of 128 counting tubes (Suard & Hewat, 2001)	4 7225672 ⏎ILL cylindrically shaped large-area position sensitive detector ⏎with 120 by 30 deg detection angle (resolution: 0.4 by 0.64 pi[...]	4 2108325 ⏎area detector with pixel size: 2 \\times 2 mm^2^, 0.25\% \\times 0.25\%; pixel⏎ count: 32 \\times 32, sensitive area: 64 \\time[...]	4 1570118 ⏎Array of eleven flat square fiber-otpically coupled scintillator PSD ⏎with 64 x 64 pixels and active area of 192 x 192 mm each⏎[...]	3 4002658  array of eight DENEX area detectors (active area: 300 \\times 300 mm^2^) with⏎oscillating radial collimator for background redu[...]	2 5000355   The detector was operated in 4x4 "binning" mode.	2 1100964  The detector was operated in 4x4 "binning" mode.	1 7249431 charge-integrating and photon counting pixel array	1 5000356 The detector was operated in 4x4 "binning" mode.
_diffrn_detector_distance-ccd	0.020	1	1.00	1	102 1502584 {4.89 - 11.95}	/26	20 1502584 5.000	14 4072162 4.958	12 4023560 4.939	8 1502585 5.0000	6 4025390 6.000	6 1506735 4.99	6 4072160 4.940	4 1504112 4.950
_diffrn_detector_dtime	0.111	1	1.00	1	369 1503680 1.195	193 1550069 0.000	10 7240684 0.004	2 4023366 1.215	1 4078797 0.690(10)	1 7229459 0.004 (microseconds)
_diffrn_detector_slit_type_mrl	0.000	1	1.00	1	1 1540595 none
_diffrn_detector_to_crystal_mrl	0.000	1	1.00	1	1 1540595 5.5000 cm
_diffrn_detector_type	6.734	1	1.00	1	81 1517694 {text}	13685 1100964 {line}	21286 1100153 {word}	/560	4201 1502284 Atlas	4009 1547133 HyPix	3901 1516471 Eos	2914 1518141 AtlasS2	2248 1513439 CCD area detector	2052 1517971 EosS2	1118 1100153 STOE
_diffrn_low_temperature	0.000	1	1.00	1	2 4503914 120(2)
_diffrn_measured_fraction	0.007	1	1.00	1	8 7000519 0.990	6 4084113 0.997	4 7000635 0.995	3 4345983 0.982	2 4084114 0.998	2 7015066 0.996	2 4345985 0.980	2 7000517 0.981	2 7013460 0.994	1 7015065 0.993	1 7013459 0.969	1 4345984 0.975	1 7015064 0.986	1 7000520 0.983	1 7000521 0.984
_diffrn_measured_fraction_theta_full	80.639	1	1.00	1	242 1504370 {line}	11 1502139 {word}	419485 1000004 {0 - 668700}
_diffrn_measured_fraction_theta_max	80.634	1	1.00	1	1 2007673 {text}	17 1504370 {line}	3 7036784 {word}	419691 1000001 {0 - 668700}
_diffrn_measured_fraction_theta_min	0.000	1	1.00	1	1 4508324 2.08
_diffrn_measured_temperature	0.000	1	1.00	1	1 4500965 -50
_diffrn_measured_theta_max	0.000	1	1.00	1	1 7114930 30.24
_diffrn_measurement.details	0.004	1	1.00	1	2 7705663  1.00 degrees, 1.0 sec, detector distance 100.00 mm	1 7127715  2.00 degrees, 0.30 sec, detector distance 66.00 mm	1 7705662  1.00 degrees, 1.0 sec, detector distance 80.00 mm	1 7158219  3.00 degrees, 21.9 sec, detector distance 75.00 mm	1 7119443  1.00 degrees, 20.0 sec, detector distance 74.895 mm	1 7119442  1.00 degrees, 4.7 sec, detector distance 55.00 mm	1 7119441  1.00 degrees, 10.0 sec, detector distance 96.00 mm	1 7049137  1.00 degrees, 6.4 sec, detector distance 200.00 mm	1 7118401  1.00 degrees, 1.7 sec, detector distance 55.00 mm	1 4132029  1.00 degrees, 5.3 sec, detector distance 200.01 mm	1 4130411  1.00 degrees, 12.0 sec, detector distance      75.00 mm	1 1547744  1.00 degrees, -1.0 sec, detector distance 74.82 mm	1 4130408  1.00 degrees, 21.1 sec, detector distance 75.00 mm	1 7705664  1.00 degrees, 2.0 sec, detector distance 80.00 mm	1 4118449  1.00 degrees, 30.0 sec, detector distance 75.00 mm	1 7155446  2.00 degrees, -1.0 sec, detector distance 75.02 mm	1 7118400  1.00 degrees, 4.2 sec, detector distance 75.00 mm	1 7705661  1.00 degrees, 3.0 sec, detector distance 100.00 mm
_diffrn_measurement.device	0.000	1	1.00	1	1 4514745 Bruker Kappa APEX II CCD	1 1571649 Bruker D8 QUEST
_diffrn_measurement.method	0.002	1	1.00	1	9 1547744 \w scans	2 1566893 \w and \f scans
_diffrn_measurement_	0.000	1	1.00	1	2 2108457 phi scan
_diffrn_measurement_ambient_temperature_device_make	0.027	1	1.00	1	82 1566592 Oxford Cryostream 800	19 1566568 Oxford Cryostream 700	12 7246035 Oxford Cobra Cryo device	10 1568738 Oxford Cryostream 600	7 1568742 Oxford Cryostream	5 7159692 296 K	2 7249430 Oxford Cryojet Controller	1 7246127 Oxford Crysostream 700	1 1569868 Oxford Cryosteam 700	1 7249431 Oxford CryoStream 1000
_diffrn_measurement_ambient_temperature_make	0.000	1	1.00	1	2 7715799 Oxford Cryostream
_diffrn_measurement_bruker_total_exposure_time	0.001	1	1.00	1	1 7717169 88757.0	1 7717168 33697.0	1 7717167 32880.0	1 7717166 24463.0
_diffrn_measurement_details	5.956	1	1.00	1	29304 1501666 {text}	1521 1100153 {line}	175 1502584 {word}	2 4025390 {310 - 606}
_diffrn_measurement_detector	0.004	1	1.00	1	19 4313290 CCD area detector	1 4319150 area detector	1 1568304 CCD Plate
_diffrn_measurement_detector_type	0.011	1	1.00	1	23 1564928 Dectris Eiger 16M	19 1564931 Dectris Eiger2 9M	16 2021898 PHOTON 100 CMOS	1 7132520 Silicon Double Crystal
_diffrn_measurement_device	15.074	1	1.00	1	2563 1009024 {text}	69637 1000000 {line}	6264 1000024 {word}
_diffrn_measurement_device_details	0.221	1	1.00	1	764 1502956 {text}	385 1516003 {line}	/48	474 1516968 ⏎AFC10: Fixed Chi 2 circle	126 1520519 AFC7: Eulerian 3-circle	85 1504983 ⏎AFC8: Eulerian 3-circle	58 1569412 Rigaku Oxford Difffraction, UG2 \k goniometer	55 1551412 Rigaku, AFC12 \k goniometer
_diffrn_measurement_device_type	76.438	1	1.00	4	9130 1100895 {text}	369372 1000001 {line}	19372 1100110 {word}	2 1505056 {0 - 8.366}
_diffrn_measurement_device_type2	0.013	1	1.00	1	62 1540467 Rigaku AFC12 (Right)	3 7056056 Rigaku AFC11	3 4033904 Rigaku R-AXIS SPIDER IP
_diffrn_measurement_domega	0.012	1	1.00	1	47 4110002 0.30	6 4116932 1.1+0.35tg(theta)	4 4110004 0.50	1 7050468 1.0+0.35tg(theta)	1 7027482 1.5+0.35tg(theta)	1 4327673 0.7 + 0.35 tan q	1 7111085 0.3	1 4327672 1.0 + 0.35 tan q	1 4116017 0.3 
_diffrn_measurement_frame_size-ccd	0.020	1	1.00	1	97 1502584 512	5 1504719 1024
_diffrn_measurement_frame_time-ccd	0.020	1	1.00	1	14 1506735 15	14 1504112 23	13 1502585 20	12 1503594 30	7 4064698 13	6 1507565 10	5 4072164 33	5 4023561 38	4 4024142 45	4 4118046 40	3 4000728 8	3 1502584 25	3 4072165 53	3 4118047 5	2 4103325 90	2 7105625 60	1 4000729 12	1 4025390 120
_diffrn_measurement_frame_width-ccd	0.020	1	1.00	1	47 1504112 0.3	20 1502584 -0.30	10 1503594 -0.5	8 4023560 0.5	8 1508201 -0.3	5 4000728 0.30	4 1518718 512	2 1508202 -0.299988	1 1506736 0.3000	1 4112060 0.2
_diffrn_measurement_frames_number	0.000	1	1.00	1	1 7012832 45	1 7012830 36
_diffrn_measurement_method	76.633	1	1.00	1	3027 1100139 {text}	314937 1000000 {line}	80877 1000001 {word}	46 1506361 {0 - 16.2141}
_diffrn_measurement_method_special_details	0.000	1	1.00	1	1 4313398 ⏎Fullsphere data collection⏎in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg⏎in phi at 0.3 deg sc[...]
_diffrn_measurement_oscillation_angle	0.000	1	1.00	1	2 7012830 5
_diffrn_measurement_range	0.001	1	1.00	1	2 4076852 0.3	1 7009402 0.90
_diffrn_measurement_rtime	0.012	1	1.00	1	25 4110002 20	11 4110003 30	6 4327672 60	6 4505298 43	2 7114678 54	2 4503249 15	1 7011301 64.6	1 7203714 22	1 7009719 35	1 7011300 30.15	1 7011299 20.15	1 4327673 999	1 4311824 64	1 4116932 70	1 4110004 120	1 7027480 10	1 7027482 75
_diffrn_measurement_specimen_support	0.929	1	1.00	1	48 1550200 {text}	3809 1502419 {line}	981 1503608 {word}	/78	564 1513577 Fiber	546 1515360 MiTeGen micromount	472 1515996 Mitegen 50um	437 1518727 polyimid foil	409 1512186 magnetic support with MicroMount	312 1502419 magnetic support whith 10 micron nylon fiber cryoloop	291 1514827 MiTeGen MicroMesh	202 1502584 MiTeGen loop
_diffrn_measurement_temperature	0.000	1	1.00	1	2 7062526 100(2)
_diffrn_measurement_time	0.001	1	1.00	1	2 4076852 10	1 7009402 constant; 15.00\%/min. in \w
_diffrn_measurement_total_frames-ccd	0.020	1	1.00	1	102 1502584 {310 - 6040}	/64	12 1503594 1818	8 4109904 1868	5 4064699 3024
_diffrn_measurement_total_time-ccd	0.020	1	1.00	1	102 1502584 {5 - 54}	/87	3 4064746 23.5
_diffrn_measurement_type	0.000	1	1.00	1	1 7114928 Bruker	1 1562446 powder
_diffrn_measurment_method	0.001	1	1.00	1	3 7057378 \w scan
_diffrn_number_total	0.093	1	1.00	1	485 1506511 {0 - 91378}	/465	11 1545213 2330
_diffrn_orient_matrix_11	0.001	1	1.00	1	1 7010172 0.08971	1 7010171 0.01560	1 7008964 -0.01956	1 7051280 0.04271	1 7008963 -0.04358
_diffrn_orient_matrix_12	0.001	1	1.00	1	1 7010172 0.03103	1 7010171 0.03399	1 7008964 -0.01988	1 7051280 -0.07382	1 7008963 0.03912
_diffrn_orient_matrix_13	0.001	1	1.00	1	1 7051280 0.03253	1 7010172 0.03761	1 7010171 0.00286	1 7008964 0.04558	1 7008963 0.01161
_diffrn_orient_matrix_21	0.001	1	1.00	1	1 7051280 0.02109	1 7010172 -0.02996	1 7010171 0.03925	1 7008964 -0.00623	1 7008963 0.02245
_diffrn_orient_matrix_22	0.001	1	1.00	1	1 7051280 0.04282	1 7010172 0.05877	1 7010171 -0.01355	1 7008964 -0.06695	1 7008963 0.05833
_diffrn_orient_matrix_23	0.001	1	1.00	1	1 7051280 0.09206	1 7010172 0.01984	1 7010171 0.00018	1 7008964 -0.02010	1 7008963 -0.01851
_diffrn_orient_matrix_31	0.001	1	1.00	1	1 7051280 -0.07526	1 7010172 0.00136	1 7010171 0.00040	1 7008964 0.05651	1 7008963 -0.03421
_diffrn_orient_matrix_32	0.001	1	1.00	1	1 7051280 0.00519	1 7010172 0.00059	1 7010171 0.00072	1 7008964 -0.01426	1 7008963 -0.01156
_diffrn_orient_matrix_33	0.001	1	1.00	1	1 7051280 0.03835	1 7010172 0.09087	1 7010171 -0.11168	1 7008964 0.03084	1 7008963 -0.05411
_diffrn_orient_matrix_UB_11	6.715	1	1.00	3	14 1572802 {word}	34969 1100690 {-0.380768 - 7.50015e+07}
_diffrn_orient_matrix_UB_12	6.715	1	1.00	3	14 1572802 {word}	34969 1100690 {-0.316124 - 0.395119}
_diffrn_orient_matrix_UB_13	6.710	1	1.00	3	14 1572802 {word}	34943 1100690 {-0.426512 - 0.291049}
_diffrn_orient_matrix_UB_21	6.715	1	1.00	3	14 1572802 {word}	34968 1100690 {-0.357604 - 4}
_diffrn_orient_matrix_UB_22	6.715	1	1.00	3	14 1572802 {word}	34968 1100690 {-0.402356 - 0.361206}
_diffrn_orient_matrix_UB_23	6.715	1	1.00	3	14 1572802 {word}	34967 1100690 {-0.284726 - 0.328524}
_diffrn_orient_matrix_UB_31	6.715	1	1.00	3	14 1572802 {word}	34969 1100690 {-0.402811 - 4}
_diffrn_orient_matrix_UB_32	6.716	1	1.00	3	14 1572802 {word}	34970 1100690 {-0.404282 - 0.400693}
_diffrn_orient_matrix_UB_33	6.716	1	1.00	3	1 7114897 {line}	14 1572802 {word}	34970 1100690 {-0.409925 - 48065}
_diffrn_orient_matrix_axis[1]	0.007	1	1.00	1	36 1572396 matrixX
_diffrn_orient_matrix_axis[2]	0.007	1	1.00	1	36 1572396 matrixY
_diffrn_orient_matrix_axis[3]	0.007	1	1.00	1	36 1572396 matrixZ
_diffrn_orient_matrix_type	4.133	1	1.00	3	400 1503680 {text}	19092 1501708 {line}	2047 1100798 {word}	/49	17291 1542692 CrysAlisPro convention (1999,Acta A55,543-557)	966 1506031 d*Trek
_diffrn_orient_refln_angle_chi	0.000	25	25.00	25	50 4319196 {-33.215 - 85.616}
_diffrn_orient_refln_angle_kappa	0.001	25	25.00	25	75 4319196 {-176.44 - 179.39}
_diffrn_orient_refln_angle_omega	0.000	25	25.00	25	25 7151244 {-4.63 - 29.28}
_diffrn_orient_refln_angle_phi	0.001	25	25.00	25	75 4319196 {-174.943 - 159.569}
_diffrn_orient_refln_angle_psi	0.000	25	25.00	25	50 4319196 {-0.059 - 0.643}	/30	6 4319196 0.006	4 4319196 0.008	3 7213251 0.014	3 7213251 0.002	3 4319196 0.003	3 4319196 -0.001	2 4319196 0.017
_diffrn_orient_refln_angle_theta	0.000	25	25.00	25	6 7151244 14.9800	5 7151244 12.3300	4 7151244 11.5800	4 7151244 11.5900	2 7151244 12.3200	1 7151244 13.4600	1 7151244 15.0000	1 7151244 14.9700	1 7151244 12.3400
_diffrn_orient_refln_index_h	0.001	25	25.00	25	11 4319196 5	9 7151244 1	8 4319196 -1	7 4319196 2	6 4319196 3	5 7151244 4	5 4319196 -5	4 4319196 -3	4 4319196 6	4 7151244 -4	2 4319196 -9	2 4319196 9	2 7213251 0	2 4319196 -10	1 4319196 -2	1 4319196 10	1 4319196 7	1 4319196 -8
_diffrn_orient_refln_index_k	0.001	25	25.00	25	8 7151244 2	7 7151244 3	7 4319196 -1	6 7151244 5	6 4319196 -5	6 4319196 1	6 4319196 0	6 4319196 4	5 4319196 -3	5 4319196 -2	3 4319196 -4	3 7213251 6	2 4319196 -8	2 4319196 7	1 4319196 -9	1 4319196 -7	1 4319196 -6
_diffrn_orient_refln_index_l	0.001	25	25.00	25	75 4319196 {-16 - 16}	/27	10 4319196 1	9 4319196 -1	5 4319196 6	5 4319196 14	4 4319196 9	4 7151244 4	4 7151244 -4	3 4319196 0
_diffrn_oxdiff_ac3_digest_frames	0.051	1	1.00	1	263 1546411 {text}	/261	2 4126557 ⏎01330b725b9561fc4cebbf1d9bc0c9a289000251e00
_diffrn_oxdiff_ac3_digest_hkl	0.051	1	1.00	1	255 1546411 {text}	10 4134157 {word}	/263	2 4126557 ⏎01578e5a4ae45704b25bb85f33038d4808d804
_diffrn_oxdiff_ac4_digest_frames	0.007	1	1.00	1	38 1557397 {text}	/38	1 1557397 ⏎015fab16c3fe43f2f5759bb23481cd7cf500032b991
_diffrn_oxdiff_ac4_digest_hkl	0.002	1	1.00	1	1 7707186 ⏎01fb9cd24627b01b8cc16da7aeed3baf1673aa	1 7707185 ⏎018967a02be97c3c7867138772e9eea4805069	1 7244976 ⏎019b1de1032c46edae1731f2c8b82eeb43ecea	1 7129915 ⏎014bb9153ce822a15206edefd99a0d0e07947a	1 7127059 ⏎01f4de6664c0b5e05df67720e28c0842a599e3	1 7049471 ⏎01565259e253c14cffcfe6c046ee771a5632cf	1 7707187 ⏎01b2b7a7931ef977493a3f0cbe1c4116066cde	1 7707184 ⏎01d34b120f8894a8c0d9cf360176fdb2457a4f	1 7049470 ⏎011de4e9438833847e801bf4a18475861a0a5c
_diffrn_oxdiff_ac6_digest_hkl_ed	0.000	1	1.00	1	1 7133888 ⏎53a838aa50d2b538fb182826c8606408925d3f
_diffrn_oxdiff_digest_creation	0.000	1	1.00	1	1 7133888 ⏎CAP 1.171.43.121a, AC 1.5-ac6-020
_diffrn_oxdiff_digest_dyn_ed	0.000	1	1.00	1	1 7133888 ⏎614d788dc182f712c6b9aad9fab84f97e7ea73
_diffrn_oxdiff_digest_frames	0.196	1	1.00	1	1018 1552450 {text}	2 7244374 {word}
_diffrn_oxdiff_digest_hkl	0.196	1	1.00	1	1017 1552450 {text}	2 7244374 {word}
_diffrn_oxdiff_scatteringfactors_ed	0.002	1	1.00	1	8 1572366 UCLA (2022) https://srv.mbi.ucla.edu/faes/data	1 7133640 Peng, L.M. (1999) Micron 30, 625-648
_diffrn_oxdiff_twin_id	0.032	2	2.07	4	165 1518063 2	165 1518063 1	10 1548043 3	2 1548043 4
_diffrn_oxdiff_twin_integration_method	0.016	1	1.00	1	83 1542914 simultaneous
_diffrn_oxdiff_twin_ratio	0.032	2	2.07	4	342 1518063 {0.0203 - 0.9797}
_diffrn_oxdiff_twin_reflns_isolated	0.032	2	2.07	4	342 1518063 {0 - 101312}	/312	26 1549109 0	2 1553652 7579
_diffrn_oxdiff_twin_reflns_overlapped	0.032	2	2.07	4	342 1518063 {28 - 150240}
_diffrn_phi_max	0.000	1	1.00	1	1 8100923 188
_diffrn_plate_measurement_time	0.000	1	1.00	1	1 8100923 14min
_diffrn_plate_number	0.000	1	1.00	1	1 8100923 235
_diffrn_pressure	0.002	1	1.00	1	1 2021866 2.39 GPa	1 2021864 1.34 GPa	1 2021863 0.98	1 2021859 20.27	1 2021858 16.43	1 2021862 0.49 GPa	1 2021861 0.18 GPa	1 2021857 7.4	1 2021856 4.56	1 2021865 2.1	1 2021855 2.69	1 2021854 1.5	1 2021853 0.69
_diffrn_radiati_diffrn_source	0.000	1	1.00	1	1 7128590 micro-focus sealed X-ray tube
_diffrn_radiation.monochromator	0.003	1	1.00	1	9 4033639 TRIUMPH curved--crystal	3 1566891 mirror optics	1 4514745 graphite	1 4087781 multilayer QUAZAR
_diffrn_radiation.type	0.000	1	1.00	1	1 4514745 Mo K\a
_diffrn_radiation_collimation	1.090	1	1.00	1	4381 1100139 {line}	126 1508316 {word}	1165 1100925 {0.07 - 0.8}	/120	708 1508315 focusing mirrors	701 1515996 0.3	486 1508131 0.5 mm diameter, monocapillary	485 1518047 Focusing mirrors	294 1100153 0.5 mm diameter, multiple pinhole	269 1546202 0.6 mm diameter
_diffrn_radiation_collimation_monochromator	0.000	1	1.00	1	1 1565178 Varimax focusing mirrors
_diffrn_radiation_detector	0.901	1	1.00	1	183 1516874 {text}	2756 1100139 {line}	1753 1501833 {word}	/126	1533 1501833 CCD	1331 1100690 scintillation counter	384 1100968 CCD area detector	142 1570547 Bruker APEX II
_diffrn_radiation_detector_dtime	0.002	1	1.00	1	10 4022321 3.5	2 7012514 1.195
_diffrn_radiation_filter_edge	0.001	1	1.43	2	6 4002661 1.4879	4 2108325 0.425
_diffrn_radiation_monochromator	67.347	1	1.00	2	93 1506722 {text}	32506 1000006 {line}	317933 1000000 {word}	22 1561127 {0.50018 - 1.5406}
_diffrn_radiation_polarisn_norm	0.273	1	1.00	1	989 1100153 0	346 1546202 270	32 1100139 90	25 1559081 -90	14 4321988 90.0	11 4004000 180	2 4313441 0.00	1 7028208 100(2)
_diffrn_radiation_polarisn_ratio	0.124	1	1.00	1	2 7104463 {line}	645 1100000 {-0.148 - 166}	/99	134 1516256 0.95	87 1502752 0.5	50 1560794 0.8	33 1547319 0.55	30 1550780 0.9900
_diffrn_radiation_probe	9.883	1	1.00	2	49961 1100000 x-ray	1319 1100167 neutron	101 1508970 electron	21 2021853 synchrotron	17 1562989 x-rays	9 1567461 single crystal	8 2108763 MLZ SR9B (hot source)	2 4003656 X-rays	2 4088548 X-rays-AND-NEUTRONS	1 4119149 neutron,x-ray	1 2108392 Synchrotron	1 7707169 Helios Multi--layer Optic	1 8105365 sealed tube
_diffrn_radiation_source	51.841	1	1.00	1	174 1502715 {text}	267459 1000000 {line}	2207 1501776 {word}
_diffrn_radiation_source_type	0.001	1	1.00	1	1 7700945 SuperNova (Mo) X-ray Source	1 7040807 SLS BEAMLINE X06DA	1 4313309 ChemMatCARS APS beamline sector 15	1 1559590 Enhance (Mo) X-ray Source
_diffrn_radiation_type	86.149	1	1.00	3	270 1512558 {text}	51034 1000001 {line}	397474 1000000 {word}	4 1516109 {1.54056 - 726.369}	/490	336204 1000000 MoK\a	43025 1000021 CuK\a	34388 1100153 Mo K\a	13066 1000001 Cu K\a
_diffrn_radiation_wavelength	86.520	1	1.00	5	1 7110465 {text}	59 1000024 {line}	259 1100913 {word}	450710 1000000 {-1 - 2.95891}
_diffrn_radiation_wavelength.id	0.000	2	2.00	2	1 7229636 K\a2	1 7229636 K\a1
_diffrn_radiation_wavelength.wavelength	0.000	2	2.00	2	1 7229636 1.54439	1 7229636 1.54059
_diffrn_radiation_wavelength.wt	0.000	2	2.00	2	1 7229636 0.5	1 7229636 1.0
_diffrn_radiation_wavelength_details	0.006	1	1.00	1	11 1551308 Based on neutron time of flight	8 7240684 Zr absorption edge	3 4117904 11-ID-B Advanced Photon Source	2 7240688 Au L2 absorption edge	2 1504313 Time-of-Flight Neutron, HIPD, Lujan-LANSCE-Los Alamos	1 4341975 High resolution synchrotron, 11-BM, APS, ANL	1 4341974 synchrotron and neutron, 11-BM , POWGEN	1 4129048 HB2A, HFIR, ORNL	1 4129049 HB-2A, HFIR, ORNL	1 4117903 11-BM Advanced Photon Source
_diffrn_radiation_wavelength_determination	0.025	1	1.03	2	123 1547997 fundamental	10 7240684 estimated
_diffrn_radiation_wavelength_id	0.218	1	1.20	2	899 1501816 {word}	458 1501685 {0.71073 - 15197}	/483	380 1501816 all	226 1501685 1	217 1501685 2	17 4078016 x-ray
_diffrn_radiation_wavelength_wt	0.106	1	1.93	2	1068 1100000 {0 - 1}	/27	291 1512558 0.5000	277 1512558 1.0000	204 1100000 1.000	148 1507917 0.500	48 1561388 1.0
_diffrn_radiation_xray_symbol	0.229	1	1.00	2	980 1508313 K-L~3~	165 1513453 K-L~2,3~	26 1508316 Mo	14 1572336 Ga K\a	3 4002661 Cu K-L~2~	3 4002661 Cu K-L~3~	1 8105365 x-ray	1 1502284 K\a
_diffrn_refln_crystal_id	0.000	1	1.00	1	1 4023466 crystal1
_diffrn_refln_elapsed_time	0.001	1	1.00	1	5 4021500 0.1667	1 4116365 0.25
_diffrn_refln_index_h	0.370	629	40777.19	518011	2 7158458 {text}	56 7705257 {word}	78618362 1558171 {-65.89 - 9999}
_diffrn_refln_index_k	0.370	629	40777.19	518011	5 7158458 {text}	54 7705257 {word}	78618361 1558171 {-88 - 21825}
_diffrn_refln_index_l	0.370	629	40777.19	518011	5 7158458 {text}	53 7705257 {word}	78618362 1558171 {-115.6 - 21825}
_diffrn_refln_intensity_net	0.353	629	41595.92	518011	5 7158458 {text}	55 7705257 {word}	76453244 1558171 {-14147.7 - 9.05471e+07}
_diffrn_refln_intensity_u	0.353	629	41595.92	518011	7 1564271 {text}	52 7705257 {word}	76453245 1558171 {-61.09 - 1.4448e+06}
_diffrn_refln_scale_group_code	0.080	629	36127.91	373652	15065340 1559792 {-3 - 200}	/204	3890588 1559792 1	1261064 1559792 2	1019391 1559792 3	766700 1559792 4	597757 1559792 5
_diffrn_refln_scan_mode	0.002	1	1.00	1	10 2100858 ot	1 7027327 omega	1 7027326 om
_diffrn_refln_scan_mode_backgd	0.003	1	1.00	1	14 4000021 mo	1 4300084 MO
_diffrn_refln_scan_rate	0.085	1	1.00	1	190 1503375 10	121 1502888 5	58 1504215 20	27 1503374 30	18 1546800 1	6 1550262 60	6 2100858 4.88	5 4124566 2	2 4517465 0.05	2 4119684 3	2 4117328 15	1 4517463 4	1 1505507 40	1 4025418 10.0	1 4131382 8
_diffrn_refln_scan_width	0.092	1	1.00	1	1 7115128 {word}	476 1502252 {0.3 - 2.64}	/23	153 1520683 2.0	130 1502888 1.0	85 1502252 0.3	77 1503374 0.5	5 4000021 1.00
_diffrn_refln_wavelength	0.000	1	1.00	1	1 2108040 .90
_diffrn_refln_wavelength_id	0.000	1	1.00	1	1 4341388 neut
_diffrn_reflns.reduction_process	0.005	1	1.00	1	14 4033640 narrow--frame	10 1567308 narrow-frame
_diffrn_reflns_2theta_max	0.003	1	1.00	1	3 7702395 25.00	3 4333664 150.00	3 7027276 24.99	3 1560610 160.00	1 7702398 25.15	1 7702396 25.05	1 7051011 48.4
_diffrn_reflns_2theta_min	0.001	1	1.00	1	3 4333664 30.00	3 1560610 10.00	1 7051011 2.9
_diffrn_reflns_Laue_measured_fraction_full	22.962	1	1.00	1	4 4035083 {line}	119516 1508696 {0 - 668700}
_diffrn_reflns_Laue_measured_fraction_max	22.976	1	1.00	1	119593 1508696 {0 - 668700}
_diffrn_reflns_av_R_equivalents	83.952	1	1.00	1	5 1555664 {text}	108 1100913 {line}	50 1100924 {word}	436819 1000000 {-2.082 - 42547.9}
_diffrn_reflns_av_\s	0.000	1	1.00	1	1 7114743 I/netI 0.036	1 7114742 I/netI 0.027
_diffrn_reflns_av__r_equivalents	0.000	1	1.00	1	1 7037292 0.0630
_diffrn_reflns_av__uneti/neti	0.000	1	1.00	1	1 7218049 0.0503	1 1562458 0.0651
_diffrn_reflns_av_aveti/neti	0.000	1	1.00	1	1 7028704 0.1585
_diffrn_reflns_av_nueti/neti	0.001	1	1.00	1	1 7055165 0.0743	1 7028811 0.0310	1 7028810 0.0309	1 7028809 0.0237
_diffrn_reflns_av_r_eqivalents	0.000	1	1.00	1	1 7204609 0.0197
_diffrn_reflns_av_sigmaI/netI	49.580	1	1.00	1	12 1100913 {line}	258058 1000000 {0 - 2.1178e+06}
_diffrn_reflns_av_sigmai/deti	0.007	1	1.00	1	37 1506511 {0.0294 - 0.3226}	/33	2 1506511 0.0917	2 4032701 0.3226	2 4024891 0.0508	2 4310203 0.1266	1 4029741 0.0806
_diffrn_reflns_av_sigmai/net	0.000	1	1.00	1	1 8101892 I 0.1431
_diffrn_reflns_av_sigmai_/neti	0.001	1	1.00	1	1 7010975 0.056	1 7010973 0.031	1 7010974 0.042	1 7010972 0.052	1 7010971 0.088	1 7010970 0.104
_diffrn_reflns_av_sigmaineti	0.000	1	1.00	1	1 1503008 0.0910
_diffrn_reflns_av_uavneti/neti	0.000	1	1.00	1	1 7030019 0.1530
_diffrn_reflns_av_unet/neti	0.000	1	1.00	1	1 7220473 0.0285	1 7032772 0.0617
_diffrn_reflns_av_unetI/netI	28.762	1	1.00	1	1 2312502 {line}	149708 1100153 {0 - 27.96}
_diffrn_reflns_av_unetai/neti	0.000	1	1.00	1	1 7032753 0.0250
_diffrn_reflns_av_uneti//neti	0.000	1	1.00	1	1 7023698 0.2427
_diffrn_reflns_av_uneti/net	0.000	1	1.00	1	1 7034976 0.0374	1 7029641 0.1327
_diffrn_reflns_av_uneti/neti'	0.002	1	1.00	1	1 7055002 0.0491	1 7040456 0.0670	1 7033935 0.1088	1 7033937 0.1201	1 7033934 0.1636	1 7033933 0.0223	1 7033932 0.0497	1 7033936 0.0184	1 7033931 0.0471	1 7033930 0.0249
_diffrn_reflns_av_unetl/neti	0.005	1	1.00	1	27 7021437 {0.0152 - 0.1045}
_diffrn_reflns_av_unetl/netl	0.001	1	1.00	1	1 7033397 0.1896	1 7033088 0.0962	1 7022760 0.0087	1 7022758 0.0382	1 7022757 0.0143	1 7022759 0.0167	1 1544296 0.0717
_diffrn_reflns_av_unetli/neti	0.001	1	1.00	1	1 7034766 0.0430	1 7032065 0.0295	1 4348309 0.0871	1 4348308 0.0778
_diffrn_reflns_av_uniti/neti	0.001	1	1.00	1	1 7224651 0.0836	1 7109126 0.0381	1 7109125 0.0719	1 7109124 0.0536
_diffrn_reflns_av_unneti/neti	0.001	1	1.00	1	1 7218290 0.0319	1 7218289 0.0555	1 7054951 0.0419	1 7054950 0.0508	1 7054949 0.0259
_diffrn_reflns_bruker_av_norm_i	0.001	1	1.00	1	1 7717169 3597.958	1 7717168 5494.183	1 7717167 1313.593	1 7717166 3699.48
_diffrn_reflns_bruker_number_gt	0.001	1	1.00	1	1 7717168 64614	1 7717167 70106	1 7717169 75933	1 7717166 26059
_diffrn_reflns_class_av_R_eq	0.012	10	10.77	20	700 1502224 {0.011 - 0.834}
_diffrn_reflns_class_av_uI/I	0.001	20	20.00	20	100 1502224 {1 - 1382}	/88	3 7210088 4.2
_diffrn_reflns_class_code	0.000	2	2.00	2	1 2107283 Sat1	1 2107283 Main
_diffrn_reflns_class_d_res_high	0.001	20	20.00	20	100 1502224 {0.75 - 100}	/47	5 1502224 100.0	5 1502224 0.82	4 4325937 0.84
_diffrn_reflns_class_d_res_low	0.001	20	20.00	20	100 1502224 {0.73 - 3.56}	/48	5 1502224 0.82	4 1502224 0.75
_diffrn_reflns_class_description	0.000	2	2.00	2	1 2107283 1st-order satellites	1 2107283 Main reflections
_diffrn_reflns_class_number	0.001	20	20.00	20	5 1502224 9	5 1502224 11	5 1502224 18	5 1502224 12	5 1502224 13	5 1502224 15	5 1502224 10	5 1502224 8	5 1502224 16	5 1502224 3	5 1502224 2	5 1502224 1	5 1502224 17	5 1502224 7	5 1502224 19	5 1502224 6	5 1502224 14	5 1502224 20	5 1502224 5	5 1502224 4
_diffrn_reflns_d_max	0.000	1	1.00	1	1 4318348 3.5	1 4314344 4.0
_diffrn_reflns_d_min	0.000	1	1.00	1	2 4314344 0.60
_diffrn_reflns_h_max	0.002	1	1.00	1	2 7008963 22	1 7051280 11	1 7010628 14	1 7010172 9	1 7010171 30	1 7027372 16	1 4319154 -24
_diffrn_reflns_h_min	0.002	1	1.00	1	5 4319154 0	1 7027372 -16	1 7010628 -14	1 7008963 -21
_diffrn_reflns_k_max	0.002	1	1.00	1	3 7008963 0	2 4319154 15	1 7051280 12	1 7010172 14	1 7010171 32
_diffrn_reflns_k_min	0.002	1	1.00	1	4 7008963 0	1 7010628 -22	1 7010172 -10	1 7051280 -2	1 4319154 -13
_diffrn_reflns_l_max	0.002	1	1.00	1	2 7008963 0	2 4319154 19	1 7051280 1	1 7010628 22	1 7010172 10	1 7008964 2
_diffrn_reflns_l_min	0.002	1	1.00	1	2 7010628 0	2 7008963 -23	1 7051280 -7	1 7010172 -4	1 7010171 -9	1 4319154 -17
_diffrn_reflns_laue_measured_fraction_full	1.082	1	1.00	1	3 4123821 {line}	5630 1519369 {0 - 1.212}	/292	1025 1519405 1.000	897 1519372 0.999	759 1519442 0.998	403 1519409 0.997	237 1519411 0.996
_diffrn_reflns_laue_measured_fraction_max	1.087	1	1.00	1	5660 1519369 {0 - 1.239}	/318	537 1519417 0.999	532 1519412 0.998	440 1519405 1.000	404 1519620 0.997	319 1519409 0.996	254 1519371 0.995
_diffrn_reflns_limit_h_max	84.713	1	1.00	2	6 2001496 {line}	1 2022591 {word}	440943 1000000 {-1e+06 - 999}	/156	36085 1000018 11	35384 1009022 12	32710 1000000 10	32428 1004012 13	29162 1008828 14	28176 1004028 9	25321 1000005 15	21755 1004031 16
_diffrn_reflns_limit_h_min	84.709	1	1.00	2	3 2001390 {line}	2 2022591 {word}	440924 1000000 {-999 - 1e+06}	/171	34267 1000004 -11	33776 1100139 -12	30961 1000000 -10	30868 1004012 -13	27886 1000006 -14	26805 1004028 -9	24263 1000005 -15	20768 1004002 -16
_diffrn_reflns_limit_index_m_1_max	0.036	1	1.00	1	85 1101062 1	33 1550370 2	32 1545111 3	10 1559957 4	9 2104672 7	8 2104693 6	5 2104447 5	3 2104673 8	1 4303369 9	1 2100612 11
_diffrn_reflns_limit_index_m_1_min	0.036	1	1.00	1	85 1101062 -1	33 1550370 -2	33 1545111 -3	12 2104447 -5	9 2104672 -7	9 1559957 -4	3 2104673 -8	1 4303369 -9	1 2104693 -6	1 2100612 -11
_diffrn_reflns_limit_index_m_2_max	0.006	1	1.00	1	29 1562777 1	1 2104269 4	1 2100612 9	1 2104094 5
_diffrn_reflns_limit_index_m_2_min	0.006	1	1.00	1	31 1562777 -1	1 2100612 -9
_diffrn_reflns_limit_k_max	84.718	1	1.00	2	5 2001496 {line}	1 2022591 {word}	440968 1000000 {-1e+06 - 1425.99}	/142	31145 1000000 13	30349 1008808 14	30050 1000019 12	28545 1004005 15	26742 1000005 11	26727 1004003 16	23472 1000006 17	22276 1004000 10	21075 1100165 18
_diffrn_reflns_limit_k_min	84.714	1	1.00	2	2 2006113 {line}	2 2022591 {word}	440950 1000000 {-999 - 1e+06}	/166	29596 1000004 -13	28952 1000000 -14	28923 1100119 -12	27231 1004005 -15	25469 1100124 -11	25442 1009023 -16	24374 1000001 0	22501 1000006 -17	21153 1004000 -10
_diffrn_reflns_limit_l_max	84.719	1	1.00	2	5 2001496 {line}	3 2003784 {word}	440969 1000000 {-1e+06 - 2997}	/200	24670 1100118 18	24633 1000020 17	24514 1100685 16	23924 1009024 19	23130 1000019 15	22438 1008828 20	21578 1000004 14
_diffrn_reflns_limit_l_min	84.715	1	1.00	2	2 2006113 {line}	3 2022591 {word}	440953 1000000 {-999 - 1e+06}	/217	23738 1100133 -17	23668 1100124 -18	23412 1100156 -16	22729 1000020 -19	21949 1004005 -15
_diffrn_reflns_min_d_angs	0.000	1	1.00	1	1 4127700 0.500
_diffrn_reflns_numb_unique_mrl	0.001	1	1.00	1	1 1547006 4584	1 1540595 2242	1 1532833 6503
_diffrn_reflns_number	84.815	1	1.00	1	1 4323893 {text}	28 2002964 {line}	40 1506751 {word}	441407 1000000 {-13 - 3.31399e+06}
_diffrn_reflns_number_diffrn_reflns_number	0.000	1	1.00	1	1 7008916 6774
_diffrn_reflns_number_independent	0.008	1	1.00	1	40 4065647 {2344 - 23881}
_diffrn_reflns_number_total	0.008	1	1.00	1	41 4065647 {8686 - 159930}
_diffrn_reflns_obs_criterion	0.000	1	1.00	1	1 7028184 refl observed if Inet > 3\s(Inet)
_diffrn_reflns_point_group_measured_fraction_full	24.038	1	1.00	1	125121 1508696 {0 - 668700}
_diffrn_reflns_point_group_measured_fraction_max	24.058	1	1.00	1	125228 1508696 {0 - 668700}
_diffrn_reflns_r_av_equivalents	0.000	1	1.00	1	1 7227317 0.0000
_diffrn_reflns_reduction_process	1.418	1	1.00	1	3907 1501708 {text}	3088 1100664 {line}	292 1507476 {word}	94 1507456 {0 - 213233}	/473	2467 1100690 Lp corrections applied	2000 1503253 	339 1505791 ⏎ ?
_diffrn_reflns_resolution_full	0.000	1	1.00	1	1 4106454 82.55	1 4001849 0.400
_diffrn_reflns_resolution_max	0.021	1	1.00	1	109 1504366 {0.39 - 1.82}	/24	19 1504366 0.77	14 1505437 0.75	10 2108881 1.54	9 4101393 0.83	9 4000969 0.73	7 2108877 1.67	6 4101769 0.74	5 4109662 0.76
_diffrn_reflns_sigmai/neti	0.015	1	1.00	1	79 1508696 {0.0113 - 0.185}	/74	2 4120873 0.0544
_diffrn_reflns_sin(theta)/lambda_max	0.000	1	1.00	1	1 4106454 2.11
_diffrn_reflns_sin(theta)/lambda_min	0.000	1	1.00	1	1 4106454 0.03
_diffrn_reflns_theta_full	80.690	1	1.00	1	1 2009106 {text}	215 1504370 {line}	8 1505760 {word}	419782 1000004 {0 - 99999}
_diffrn_reflns_theta_max	84.803	1	1.00	1	25 1504370 {line}	4 2001253 {word}	441385 1000000 {0 - 225}
_diffrn_reflns_theta_min	82.389	1	1.00	1	14 1504370 {line}	4 2001253 {word}	428831 1000000 {-49 - 1050}
_diffrn_reflns_total	0.001	1	1.00	1	1 7238074 6743	1 7238073 3578	1 7238072 2087
_diffrn_reflns_transf_matrix_11	0.006	1	1.00	1	33 1543212 {-0.145599 - 0.151958}
_diffrn_reflns_transf_matrix_12	0.006	1	1.00	1	33 1543212 {-0.161054 - 0.145877}
_diffrn_reflns_transf_matrix_13	0.006	1	1.00	1	33 1543212 {-0.16744 - 0.081676}
_diffrn_reflns_transf_matrix_21	0.006	1	1.00	1	33 1543212 {-0.144516 - 0.093427}
_diffrn_reflns_transf_matrix_22	0.006	1	1.00	1	33 1543212 {-0.184591 - 0.192557}
_diffrn_reflns_transf_matrix_23	0.006	1	1.00	1	33 1543212 {-0.174197 - 0.161832}
_diffrn_reflns_transf_matrix_31	0.006	1	1.00	1	33 1543212 {-0.107439 - 0.145415}
_diffrn_reflns_transf_matrix_32	0.006	1	1.00	1	33 1543212 {-0.14115 - 0.148386}
_diffrn_reflns_transf_matrix_33	0.006	1	1.00	1	33 1543212 {-0.097056 - 0.085635}
_diffrn_reflns_twin_matrix	0.000	1	1.00	1	1 7039824 ⏎-1.00  0.00  0.00 0.00 -1.00  0.00 0.00  0.00 1.00 	1 7024826 ⏎1.00 0.00 0.00 -2.00 -1.00 0.00 -1.00 0.00 -1.00
_diffrn_reflns_uneti/neti	0.003	1	1.00	1	2 7207321 0.004	2 1561412 0.039	1 4104052 0.010	1 4104051 0.012	1 4104050 0.013	1 4104049 0.011	1 7207320 0.003	1 1562269 0.050	1 1562268 0.054	1 1561413 0.036	1 1562267 0.052	1 1561411 0.035
_diffrn_reflns_uneti_sigmai/neti	0.000	1	1.00	1	1 7033806 0.0150
_diffrn_reflns_unique	0.000	1	1.00	1	1 7115008 2924
_diffrn_reflns_v_r_equivalents	0.004	1	1.00	1	22 4035658 {0 - 0.1511}	/21	2 7120052 0.032	1 7039191 0.0541
_diffrn_reflnslimit_h_min	0.000	1	1.00	1	1 4347184 0
_diffrn_scale_group_code	0.000	1	1.00	1	2 4023466 sg1
_diffrn_scan_end	0.013	3	10.21	24	694 1504366 {-120 - 330}	/188	20 4110621 62.50
_diffrn_scan_exptime	0.013	3	10.21	24	151 1504366 60.00	81 4101769 45.00	57 4104259 20.00	55 4001131 15.00	40 4108539 25.00	40 4109462 5.00	35 4104260 40.00	33 4316599 35.00	31 1505437 55.00	26 4103051 50.00	25 4103875 90.00	24 4304393 10.00	21 1504934 2.00	13 1505438 3.00	13 4107727 30.00	12 4107821 8.00	11 4332838 110.00	9 1504934 6.00	9 4108538 12.00	8 4103785 4.00
_diffrn_scan_frames	0.013	3	10.21	24	694 1504366 {13 - 360}	/71	109 1504366 52	71 1504366 50	51 1504367 28	36 1504367 49	32 1504368 51
_diffrn_scan_kappa	0.013	3	10.21	24	694 1504366 {-179 - 165}	/102	103 1504366 45.00	95 1504366 -45.00	83 1504367 75.00	82 1504366 -75.00	68 1504368 0.00	23 4110621 -79.00
_diffrn_scan_mode	0.000	1	1.00	1	2 8107191 continuous scan
_diffrn_scan_number	0.013	3	10.21	24	694 1504366 {1 - 24}	/24	68 1504366 1	68 1504366 2	68 1504366 3	67 1504366 4	56 1504366 5	54 1504366 6	50 1504366 7	49 1504366 8	41 1504366 9	37 1504366 10
_diffrn_scan_omega	0.013	3	10.21	24	628 1504366 -	32 1504934 -40.00	28 1504368 40.00	2 4104261 -29.00	1 7202433 0.00	1 4332634 51.00	1 4331725 41.00	1 4304394 -69.00
_diffrn_scan_omega1	0.013	3	10.21	24	694 1504366 0.00
_diffrn_scan_phi	0.013	3	10.21	24	66 1504368 {word}	628 1504366 {-178 - 350}	/129	143 1504366 0.00	138 1504366 120.00	126 1504366 240.00	66 1504368 -	10 1504936 90.00
_diffrn_scan_start	0.013	3	10.21	24	694 1504366 {-180 - 129}	/179	25 1504367 -41.00
_diffrn_scan_theta	0.013	3	10.21	24	694 1504366 {-90 - 107}	/46	68 4103050 24.85	54 1504367 23.16	54 4103050 -25.62	42 1504368 22.68	39 4023402 24.43	33 1505437 -25.05
_diffrn_scan_theta1	0.013	3	10.21	24	694 1504366 0.00
_diffrn_scan_type	0.013	3	10.21	24	628 1504366 omega	66 1504368 phi
_diffrn_scan_width	0.013	3	10.21	24	674 1504366 1.00	20 4110621 0.75
_diffrn_source	17.608	1	1.00	1	239 1517954 {text}	86777 1100153 {line}	4632 1502702 {word}	4 2021967 {0 - 6853}
_diffrn_source.source	0.012	1	1.00	1	59 1571172 Ius 2.0	1 4514745 fine--focus tube
_diffrn_source.type	0.012	1	1.00	1	59 1571172 microfocus	2 1566893 Incoatec I\ms	1 1571649 Incoatec I\mS 3.0	1 1566891 Nonius FR-591
_diffrn_source_current	2.824	1	1.00	1	193 1550980 {line}	449 1501970 {word}	14055 1100153 {0 - 1000}	/179	1761 1507614 30.0	1445 1558259 1.4	1317 1512051 1.0	949 1100153 40	623 1508346 0.6
_diffrn_source_details	0.016	1	1.00	1	43 1552212 thermal neutrons, supermirror guides	31 1560109 Allan et al. (2017)	4 1563872 synchrotron radiation	3 2300680 Nowell et al. (2012)	1 7112867 Generator Seifert ID3003
_diffrn_source_monochromator	0.017	1	1.00	1	42 1515947 MONTEL Multi-layer	40 1543045 Bruker TRIUMPH curved-graphite	3 1550214 graphite	1 7023135 mirror
_diffrn_source_power	2.510	1	1.00	1	23 2022900 {line}	132 1501970 {word}	12910 1100153 {0 - 55000}	/297	1307 1558886 0.07	1256 1503185 1.5	1208 1512051 0.05	950 1502419 50	933 1507614 1.2	494 1514827 2.475
_diffrn_source_size	0.196	1	1.00	1	483 1508346 0.2 mm x 0.2 mm fine focus	366 1502419 3 mm x 0.3 mm fine focus	38 1520028 0.3 mm x 0.3 mm fine focus	38 1564765 0.6 mm, fine-focus	34 4063753 0.4 x 8 mm fine focus	25 4020149 10 mm x 0.5 mm fine focus	15 4072858 3 x 0.3mm	7 4036683 12mm x 0.4 mm long fine-focus	4 2108325 0.6 \\times 0.6 cm^2^	3 8106054 8mm x 0.4mm fine focus	2 1532833 0.4 x 12 mm fine focus	2 1540595 micro-focus filament	1 7702894 12mm x 0.4mm long fine-focus	1 4083425 12 mm x 0.4 mm long fine-focus	1 7112867 12 mm x 0.4mm long fine-focus	1 7240067 0.1 x 1 mm fine focus
_diffrn_source_source	0.012	1	1.00	1	41 1561669 Incoatc Ius 3.0 	21 1568800 microfocus sealed tube	1 7244629 INCOATEC high brilliance microfocus sealed tube
_diffrn_source_take-off_angle	0.001	1	1.00	1	4 2108325 56.30	1 7233629 6.0	1 7112867 6
_diffrn_source_target	0.836	1	1.00	1	4 4002063 {text}	14 1563776 {line}	4333 1500040 {word}	/30	2372 1502253 Mo	1432 1500040 Cu	377 1519677 Ga	76 1571098 W
_diffrn_source_type	6.404	1	1.00	1	15 1552237 {text}	32066 1100972 {line}	1254 1500040 {word}	/821	5912 1516681 SuperNova (Cu) X-ray Source	3262 1502926 Enhance (Mo) X-ray Source	2455 1542692 SuperNova (Mo) X-ray Source	2330 1513924 Incoatec I\ms	2299 1547011 PhotonJet (Cu) X-ray Source	1163 1550131 Rigaku (Cu) X-ray Source
_diffrn_source_voltage	2.646	1	1.00	1	195 1550980 {line}	457 1501970 {word}	13121 1100153 {0 - 50000}	/100	5962 1502252 50.0	3200 1100153 50	1038 1507848 45.0	751 1506031 50.0000	409 1503597 40.0
_diffrn_standard_number	0.000	1	1.00	1	1 7702210 0
_diffrn_standard_refln_index_h	0.933	1	2.99	134	1 4074665 {line}	1 2103810 {word}	14534 1008808 {-25 - 28}	/58	2684 1008808 0	1931 1100914 1	1807 1100907 2	1587 1503185 -1	1366 1100907 -2	932 1100907 3	785 1504574 -3	714 1008808 4
_diffrn_standard_refln_index_k	0.933	1	2.99	134	1 4074665 {line}	1 2103810 {word}	14533 1008808 {-30 - 28}	/58	2750 1008808 0	1755 1008808 1	1688 1008808 2	1345 1503185 -1	1277 1100985 -2	980 1100907 3	813 1100985 -3	793 1505794 4	585 1506442 -4
_diffrn_standard_refln_index_l	0.934	1	2.99	134	2 4321291 {text}	1 4074665 {line}	11 2103810 {word}	14521 1008808 {-42 - 48}	/72	2494 1504574 0	1552 1008808 1	1535 1008808 2	1243 1100985 -1	1164 1100985 -2	899 1504573 3	816 1100907 4	714 1504765 -3
_diffrn_standards_c3_%	0.000	1	1.00	1	1 7054666 n/a
_diffrn_standards_corr_fact_max	0.001	1	1.00	1	1 7013669 1.201	1 7013670 1.168	1 4309625 7.287
_diffrn_standards_corr_fact_min	0.001	1	1.00	1	1 7013670 1.006	1 7013669 1.012	1 4309625 1.042
_diffrn_standards_corr_method	0.001	1	1.00	1	4 4309625 STDANAL linear fit
_diffrn_standards_decay	0.000	1	1.00	1	1 7127642 0
_diffrn_standards_decay_	0.001	1	1.00	1	2 1563220 +0.07	1 7702533 none
_diffrn_standards_decay_%	15.784	1	1.00	3	35 1506711 {text}	2975 1100809 {line}	13198 1100133 {word}	65954 1000001 {-9800 - 22923}
_diffrn_standards_decay_corr_max	0.041	1	1.00	1	213 1501916 {1 - 2.813}	/125	37 1505470 1	4 4036421 1.009
_diffrn_standards_decay_corr_min	0.041	1	1.00	1	213 1501916 {0.547 - 1}	/84	45 1505470 1	7 4026707 1.000
_diffrn_standards_interval	0.000	1	1.00	1	1 4077034 150
_diffrn_standards_interval_count	8.949	1	1.00	1	14 1567240 {text}	1248 1100809 {line}	3735 1100133 {word}	41582 1000001 {-0.3 - 1.29665e+09}	/514	23204 1000001 0	3993 1000018 150	3790 1000019 97	2914 1000021 100	2539 1501817 none	2287 1100795 200
_diffrn_standards_interval_time	7.935	1	1.00	1	44 2008710 {text}	1387 1100809 {line}	4079 1100133 {word}	35794 1000001 {-15 - 72901}	/851	22138 1000001 0	4335 1100139 60	3963 1008808 120	2393 1501817 none	503 1100939 3600
_diffrn_standards_monochromator	0.000	1	1.00	1	1 4110080 graphite
_diffrn_standards_number	24.368	1	1.00	2	24 2002005 {text}	2136 1000020 {line}	3895 1100133 {word}	120789 1000001 {0 - 431251}
_diffrn_standards_refln_index_h	0.001	3	3.00	3	5 7010970 0	4 7010973 -1	3 7010971 2	2 7010971 1	2 7010973 -2	1 7010972 3	1 7010970 -3
_diffrn_standards_refln_index_k	0.001	3	3.00	3	6 7010970 -3	3 7010975 3	3 7010971 1	1 7010973 -2	1 7010972 0	1 7010972 -1	1 7010972 2	1 7010970 -4	1 7010970 -6
_diffrn_standards_refln_index_l	0.001	3	3.00	3	7 7010970 0	5 7010971 -1	1 7010971 -4	1 7010971 -3	1 7010973 1	1 7010970 5	1 7010970 2	1 7010972 -2
_diffrn_standards_source	0.000	1	1.00	1	1 4110080 0.3 mm focus rotating anode
_diffrn_temperature	0.001	1	1.00	1	2 7051106 193(2)	1 7203983 150	1 4317526 221(3)	1 4311326 -173.15(2)
_diffrn_theta_max	0.001	1	1.00	1	1 7051280 22.4983	1 7010172 19.9991	1 7010171 27.5481	1 7008964 27.4970	1 7008963 27.5100	1 4319154 27.6
_diffrn_twin_id	0.000	2	2.00	2	1 7109428 2	1 7109428 1
_diffrn_twin_ratio	0.000	2	2.00	2	1 7109428 0.2278	1 7109428 0.7722
_diffrn_twin_reflns_isolated	0.000	2	2.00	2	1 7109428 13162	1 7109428 13264
_diffrn_twin_reflns_overlapped	0.000	2	2.00	2	2 7109428 10055
_diffrn_wilson_b_factor	0.000	1	1.00	1	1 1565850 0.31	1 1565849 0.73
_diffrn_wilson_scale	0.000	1	1.00	1	1 1565850 7.46	1 1565849 0.01
_diiron(iii)	0.000	1	1.00	1	1 7110238 SRBPBP
_disorder_refine_details	0.000	1	1.00	1	1 7123810 ⏎C-positions of coordinated thf molecules were split in two positions and⏎refined with one occupancy factor per thf molecule usi[...]
_dx,g	0.000	1	1.00	1	1 1543882 cm-3 4.956
_elnb_number	0.000	1	1.00	1	1 4038429 ⏎EL19500-002	1 4038428 ⏎RP7-H81584-086
_empir_absorpt_correction_t_max	0.000	1	1.00	1	1 7008709 1.0000
_empir_absorpt_correction_t_min	0.000	1	1.00	1	1 7008709 0.0083
_entry.id	0.001	1	1.00	1	5 1570141 xia2
_entry_id	0.000	1	1.00	1	1 4101711 cyclopropane.ci
_expel_crystal_density_method	0.000	1	1.00	1	1 4313142 not measured
_expt-colour	0.000	1	1.00	1	1 4306736 green
_expt_crystal_densitiy_diffrn	0.000	1	1.00	1	1 7115183 2.225
_exptl-crystal_preparation	0.000	1	1.00	1	1 7216889 ⏎Crystals grown from petroleum ether/ether by slow evaporation
_exptl.absorpt_correction_type	0.001	1	1.00	1	5 4514745 Multi--Scan
_exptl.absorpt_process_details	0.001	1	1.00	1	3 7244629 SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction	1 7158404 ⏎Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).⏎"Comparison of silver and molybdenum microfocus X-ray source[...]	1 7157470 ⏎Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).⏎"Comparison of silver and molybdenum microfocus X-ray source[...]
_exptl.bruker_absorpt_correction_t_ratio	0.000	1	1.00	1	1 4084232 0.763
_exptl_absorp_coefficient_mu	0.000	1	1.00	1	1 7051317 0.948
_exptl_absorp_correction_type	0.002	1	1.00	1	13 7127251 none
_exptl_absorpt_coefficient_mm	0.000	1	1.00	1	1 4319494 0.21
_exptl_absorpt_coefficient_mu	85.739	1	1.00	1	1 7014180 {text}	111 1100913 {line}	25 2001253 {word}	446151 1000000 {0 - 20081.8}
_exptl_absorpt_coefficient_mu_cm	0.027	1	1.00	1	141 4020133 {0.688 - 118.875}
_exptl_absorpt_correction_T_max	73.212	1	1.00	8	12 2001903 {text}	153 1505724 {line}	136 1540750 {word}	380794 1000000 {-183 - 9865}
_exptl_absorpt_correction_T_min	73.214	1	1.00	8	8 2001903 {text}	154 1505724 {line}	137 2001609 {word}	380804 1000000 {-183 - 1e+07}
_exptl_absorpt_correction_a*_max	0.000	1	1.00	1	1 7009912 1.026	1 7009731 1.041
_exptl_absorpt_correction_a*_min	0.000	1	1.00	1	1 7009912 1.016	1 7009731 1.021
_exptl_absorpt_correction_a_max	0.001	1	1.00	1	1 7014052 0.76	1 4319471 1.241	1 4319469 2.283	1 4313664 1.51202	1 4313663 1.28047
_exptl_absorpt_correction_a_min	0.001	1	1.00	1	1 7014052 0.73	1 4319471 1.088	1 4319469 1.666	1 4313664 0.73269	1 4313663 0.86934
_exptl_absorpt_correction_detail	0.000	1	1.00	1	1 7015069 BRUKER SADABS	1 4313281 ⏎Refined from delta-F⏎Walker, N., and Stuart, D. Acta Cryst, (1983) A39, 158-166⏎Plate crystals to small for face indexing and a[...]
_exptl_absorpt_correction_details	0.003	1	1.00	1	8 1503742 SCALEPACK (Otwinowski & Minor, 1997)	2 4503464 BRUKER SADABS	2 4322704 ⏎by scaling and merging equivalent reflections from⏎different frames, close to multi-scan	1 7239224 STOE X-RED	1 7219430  Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013)⏎  J. Appl. Cryst. 46:252-254	1 4320545 SADABS (Sheldrick, 1996)	1 4065482 ⏎While a formal absorption correction was not performed, the data scaling ⏎process performs what is, to all extents and purposes[...]	1 4033928 ⏎(CrysAlisPro SCALE3 ABSPACK, Oxford Diffraction Ltd., 2010) 
_exptl_absorpt_correction_max	0.000	1	1.00	1	1 7007219 1.00
_exptl_absorpt_correction_method	0.001	1	1.00	1	4 1506891 symmetry-related measurements
_exptl_absorpt_correction_min	0.000	1	1.00	1	1 7007219 0.87
_exptl_absorpt_correction_mu	0.003	1	1.00	1	5 7207679 0.000	5 4123227 0.310	1 7207321 2.322	1 7207320 2.220	1 7207322 2.379	1 4511943 2.820
_exptl_absorpt_correction_nazim	0.004	1	1.00	1	9 4116932 3	1 7114679 2.85	1 7114678 4.94	1 7027483 4.6	1 7027481 2.89	1 7009718 3.2	1 4110004 4.73	1 7009719 4.1	1 4110003 7.1	1 7111085 SADABS	1 7110926 6.12	1 7110428 2.63	1 4110002 10.1
_exptl_absorpt_correction_ratio	0.000	1	1.00	1	2 4000345 0.8513
_exptl_absorpt_correction_rt	0.000	1	1.00	1	1 7041327 1.28
_exptl_absorpt_correction_s	0.000	1	1.00	1	1 7219542 0.63	1 7219541 1.17
_exptl_absorpt_correction_t	0.000	1	1.00	1	1 7219542 0.58	1 7219541 0.50
_exptl_absorpt_correction_t_ave	0.052	1	1.00	1	1 7114669 {line}	269 1506415 {0.0081 - 1.0782}	/253	3 4001438 0.8837
_exptl_absorpt_correction_t_max-expected	0.000	1	1.00	1	1 4340228 0.1243
_exptl_absorpt_correction_t_min'	0.002	1	1.00	1	2 7056271 0.606	1 4345595 0.111	1 1561495 0.521	1 1561494 0.564	1 1560393 0.812	1 1560392 0.645	1 1560391 0.363
_exptl_absorpt_correction_t_min/max	0.000	1	1.00	1	1 8102412 0.69
_exptl_absorpt_correction_t_min_t_max_ratio	0.000	1	1.00	1	1 4312916 0.828
_exptl_absorpt_correction_type	81.504	1	1.00	3	478 1505250 {text}	8784 1000019 {line}	414986 1000000 {word}	2 1563882 {25 - 10095}
_exptl_absorpt_empirical_details	0.002	1	1.00	1	5 1565919 ⏎Empirical correction (ABSPACK) includes:⏎- Absorption correction using spherical harmonics⏎- Frame scaling⏎- Detector area scal[...]	5 1564215 ⏎Empirical correction (ABSPACK) includes:⏎- Absorption correction using spherical harmonics⏎- Frame scaling	1 7226612 ⏎Empirical correction (ABSPACK) includes:
_exptl_absorpt_empirical_full_max	0.002	1	1.00	1	1 7226612 1.255	1 7157575 1.375	1 7124057 1.430	1 7059381 1.394	1 7124056 1.299	1 1565849 2.634	1 1565919 1.675	1 1564215 1.424
_exptl_absorpt_empirical_full_min	0.002	1	1.00	1	1 7157575 0.768	1 7124057 0.731	1 7226612 0.905	1 7124056 0.836	1 7059381 0.732	1 1565919 0.770	1 1565849 0.674	1 1564215 0.825
_exptl_absorpt_factor_mur	0.038	1	1.00	1	200 1503185 {0 - 18.043}	/154	15 1507263 0.000	7 4023982 0
_exptl_absorpt_process_descript	0.001	1	1.00	1	5 4020133 psi-scan
_exptl_absorpt_process_details	64.906	1	1.00	5	117386 1100139 {text}	159212 1000000 {line}	61241 1000005 {word}	16 4000406 {0.036891 - 40433}
_exptl_absorpt_process_type	0.001	1	1.00	1	2 4318715 Empirical	1 7008252 sadabs
_exptl_absorpt_rmerge_after	0.010	1	1.00	1	51 1512865 {0.0093 - 0.1608}	/48	2 1512865 0.0421
_exptl_absorpt_rmerge_before	0.010	1	1.00	1	51 1512865 {0.0093 - 0.1867}	/49	2 4073108 0.0149
_exptl_absorpt_sadabs_corrected_reflns	0.001	1	1.00	1	2 4346110 116051	1 4346114 40562	1 4346113 48021	1 4346112 47222	1 4346111 48787
_exptl_absorpt_sadabs_input_reflns	0.001	1	1.00	1	2 4346110 116307	1 4346114 40876	1 4346113 48336	1 4346112 47373	1 4346111 48908
_exptl_absorpt_sadabs_lambda/2_factor	0.001	1	1.00	1	6 4346110 0.002
_exptl_absorpt_sadabs_max_even_harmonic	0.001	1	1.00	1	6 4346110 6
_exptl_absorpt_sadabs_max_odd_harmonic	0.001	1	1.00	1	6 4346110 3
_exptl_absorpt_sadabs_max_resol	0.001	1	1.00	1	6 4346110 0.100
_exptl_absorpt_sadabs_ratio_mrl	0.000	1	1.00	1	1 1540595 0.87287
_exptl_absorpt_sadabs_restraint_esd	0.001	1	1.00	1	6 4346110 0.005
_exptl_absorpt_sadabs_rint_after	0.001	1	1.00	1	2 4346111 0.056	2 4346110 0.062	1 4346114 0.063	1 4346113 0.069
_exptl_absorpt_sadabs_rint_before	0.001	1	1.00	1	2 4346110 0.116	1 4346114 0.125	1 4346113 0.111	1 4346112 0.118	1 4346111 0.112
_exptl_absorpt_sadabs_threshold	0.001	1	1.00	1	6 4346110 1.500
_exptl_absorpt_special_details	0.378	1	1.00	1	1170 1519646 {text}	460 1518906 {line}	327 1545718 {word}	11 1549222 {0 - 8.2564}	/839	142 1545718 SADABS	65 1544139  ⏎In addition to absorption, multi-scan techniques also correct other slowly ⏎varying changes in scale factor over reciprocal sp[...]
_exptl_absorpt_theta_corr_max	0.003	1	1.00	1	8 4073108 1.0000	3 4309458 0.9999	2 7057635 0.9995	1 4306100 0.9996	1 4306099 1
_exptl_absorpt_theta_corr_min	0.003	1	1.00	1	3 4073108 0.9992	2 4309458 0.9689	2 4109512 0.9967	1 8101741 0.9763	1 7111092 0.9994	1 4318983 0.9993	1 7207531 0.9966	1 4318982 0.9938	1 4306100 0.9191	1 7057635 0.4723	1 4306099 0.9861
_exptl_adsorpt_correction_type	0.000	1	1.00	1	1 7110353 none
_exptl_aspecial_details	0.000	1	1.00	1	1 7700103  ⏎ 'on mitegen loop in thin layer of oil'
_exptl_atmosphere	0.003	1	1.00	1	10 1561947 Ar	7 1561949 air
_exptl_bruker_absorpt_correction_t_ratio	0.001	1	1.00	1	1 7717169 0.6209	1 7717168 0.7132	1 7717167 0.66	1 7717166 0.6355
_exptl_crystal_F_000	84.805	1	1.00	1	10 2002080 {line}	8 2009390 {word}	441407 1000000 {-42 - 864435}
_exptl_crystal__size_mid	0.000	1	1.00	1	1 4310706 0.021
_exptl_crystal_colour	79.877	1	1.00	2	356 1512096 {text}	47087 1000005 {line}	368270 1000000 {word}	66 1505868 {0 - 29.27}
_exptl_crystal_colour_actual	0.000	1	1.00	1	1 4120088 dichroic, dark purple and light blue
_exptl_crystal_colour_lustre	3.131	1	1.00	1	1 7007743 {line}	16293 1502284 {word}	1 7716487 {0.225 - 0.225}	/24	14643 1502284 clear	1287 1505958 metallic	332 1508313 dull
_exptl_crystal_colour_modifier	2.565	1	1.00	1	1 4117511 {text}	3 1550065 {line}	13348 1502284 {word}	1 7716487 {0.183 - 0.183}	/36	7636 1502284 light	2507 1503625 dark	996 1517972 yellowish	480 1518297 reddish
_exptl_crystal_colour_primary	8.280	1	1.00	1	31 1544632 {line}	43069 1502015 {word}	1 7716487 {0.117 - 0.117}	/63	20197 1502015 colourless	8003 1502590 yellow	3674 1508296 red	3110 1512418 orange	1864 1515251 green
_exptl_crystal_density_diffrn	91.433	1	1.00	1	7 2008093 {line}	6 2001722 {word}	475912 1000000 {0 - 1248.21}
_exptl_crystal_density_meas	2.078	1	1.00	1	8 1506707 {text}	74 1506813 {line}	179 1501942 {word}	10553 1000005 {-120 - 35870}
_exptl_crystal_density_meas_method	0.000	1	1.00	1	1 4332345 not measured
_exptl_crystal_density_meas_temp	0.007	1	1.00	1	8 1568677 293	7 2003051 295(2)	4 2008093 295	3 4323288 298	2 4323287 290	1 7205028 473	1 7205027 423	1 7103044 0	1 4323289 297	1 7152238 100	1 7205026 373	1 7205024 173	1 7238096 100(2)	1 7205029 523	1 4500892 298(2)	1 1555109 291(2)	1 7205030 573
_exptl_crystal_density_method	53.004	1	1.00	1	74 1559712 {text}	271736 1000004 {line}	4070 1100871 {word}	16 1517986 {0.102 - 35.83}	/737	267087 1000004 not measured	2946 1100664 Not Measured
_exptl_crystal_description	80.551	1	1.00	2	924 1512096 {text}	15159 1004013 {line}	403152 1000000 {word}	50 1544046 {0 - 36580}
_exptl_crystal_f_000'	0.010	1	1.00	1	50 1514408 {142.83 - 16732.8}	/46	3 4341657 866.81	2 7056271 5379.91
_exptl_crystal_face_index_h	2.893	1	11.24	90	4 7245850 {word}	169199 1100146 {-999 - 999}	/874	32295 1101062 0	17146 1101062 1	16942 1101062 -1	8418 1100146 0.00
_exptl_crystal_face_index_h_	0.005	6	9.19	18	239 1506322 {-19 - 24}	/38	43 1518347 0	35 1506322 1	26 1518347 -1	14 1506322 2	12 4063465 5	11 1506322 3
_exptl_crystal_face_index_k	2.899	1	11.23	90	2 4121360 {text}	5 7245850 {word}	169470 1100146 {-999 - 999}	/936	28799 1101062 0	16797 1101062 1	16726 1101062 -1	7840 1100146 0.00
_exptl_crystal_face_index_l	2.899	1	11.23	90	2 4121360 {text}	5 7245850 {word}	169470 1100146 {-999 - 999}
_exptl_crystal_face_indexfrac_h	0.001	19	20.33	23	61 7029828 {-10.9948 - 10.9951}
_exptl_crystal_face_indexfrac_k	0.001	19	20.33	23	61 7029828 {-11.9895 - 10.9706}
_exptl_crystal_face_indexfrac_l	0.001	19	20.33	23	61 7029828 {-16.0058 - 16.0067}
_exptl_crystal_face_perp_dist	2.899	1	11.23	90	3 1560124 {text}	4 4101840 {word}	169496 1100146 {-256 - 999}
_exptl_crystal_face_x	0.001	19	20.33	23	61 7029828 {-0.9945 - 0.9945}
_exptl_crystal_face_y	0.001	19	20.33	23	61 7029828 {-0.9969 - 0.9969}
_exptl_crystal_face_z	0.001	19	20.33	23	61 7029828 {-0.9905 - 1.0413}
_exptl_crystal_id	0.139	1	1.00	2	20 4067175 {text}	145 1502584 {line}	550 1502972 {word}	13 4128055 {1 - 15197}	/667	20 4067175 
_exptl_crystal_mounting_method	0.007	1	1.00	1	16 1573119 Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slid[...]	15 1568468 The title complex was mounted in a sealed capillary.	3 7062611 Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slid[...]
_exptl_crystal_preparation	1.222	1	1.00	1	803 1100672 {text}	3518 1100181 {line}	2014 1100179 {word}	25 1565032 {0 - 298}
_exptl_crystal_pressure_history	0.020	1	1.00	1	8 9006649 {text}	95 1008070 {line}	/63	9 9010218 synthesized at 800 C, 1 GPa, 1 h	8 9010203 synthesized at 600 C, 1 GPa, 3 h	8 9003548 synthesized at 2-4 GPa	4 9010211 synthesized at 600 C, 1 GPa, 19 h
_exptl_crystal_recrystallization_method	3.508	1	1.00	1	527 1504399 {text}	16519 1502054 {line}	1193 1503389 {word}	20 1565032 {0 - 298}
_exptl_crystal_size_length	0.007	1	1.00	1	23 7050146 0.35	4 1552818 0.500	3 4516713 0.000	1 7246942 0.200	1 4310706 0.07	1 8102080 0.2	1 1572633 0.005	1 1567113 0.300	1 1568365 0.250
_exptl_crystal_size_max	82.367	1	1.00	2	107 1506789 {line}	149 1505939 {word}	428479 1000000 {0 - 600}
_exptl_crystal_size_mid	82.324	1	1.00	2	92 1506789 {line}	125 1507115 {word}	428298 1000000 {0 - 450}
_exptl_crystal_size_min	82.355	1	1.00	2	84 1506789 {line}	156 1507115 {word}	428433 1000000 {-0.13 - 400}
_exptl_crystal_size_rad	0.218	1	1.00	1	6 2003556 {line}	3 2003711 {word}	1126 1008808 {0 - 26380}	/313	104 2005957 0.30	55 1547824 0.400
_exptl_crystal_solvent	0.000	1	1.00	1	1 1505873 t-butyl methyl ether
_exptl_crystal_thermal_history	0.154	1	1.00	1	140 1001352 {text}	662 1000048 {line}	/506	40 1506739  ⏎The material was crystallised at ambient temperature. A suitable crystal ⏎was cooled rapidly to 150K for single-crystal X-ray [...]
_exptl_crystals_number	0.001	1	1.00	1	5 4023465 1	1 4022331 4
_exptl_exptl_absorpt_correction_type	0.000	1	1.00	1	1 2312482 sphere
_exptl_mol_weight	0.000	1	1.00	1	1 1540393 376.42
_exptl_oxdiff_absorpt_process_details	0.008	1	1.00	1	42 1549821 {text}	/35	5 7133547 ⏎Gaussian integration over a grid⏎of 16 x 16 x 16 points =  4096 total grid points⏎  Based upon method of Burnham (1966)	2 7133546 ⏎Gaussian integration over a grid⏎of 16 x 16 x 16 points =  4096 total grid points⏎  Based upon method of Burnham (1966)⏎⏎ Data [...]
_exptl_oxdiff_crystal_face_indexfrac_h	1.462	4	11.99	90	91247 1502196 {-183.855 - 184.851}
_exptl_oxdiff_crystal_face_indexfrac_k	1.462	4	11.99	90	91247 1502196 {-250.696 - 250.701}
_exptl_oxdiff_crystal_face_indexfrac_l	1.462	4	11.99	90	91247 1502196 {-167.901 - 167.901}
_exptl_oxdiff_crystal_face_x	1.462	4	12.00	90	91297 1502196 {-11.9592 - 11.9823}
_exptl_oxdiff_crystal_face_y	1.462	4	12.00	90	91297 1502196 {-12.4902 - 12.4888}
_exptl_oxdiff_crystal_face_z	1.462	4	12.00	90	91297 1502196 {-11.3187 - 11.2629}
_exptl_powder_colour	0.001	1	1.00	1	4 1572966 white
_exptl_sortav_scale_factor_index	0.000	14	14.00	14	1 2105299 14	1 2105299 3	1 2105299 5	1 2105299 2	1 2105299 4	1 2105299 6	1 2105299 7	1 2105299 13	1 2105299 8	1 2105299 1	1 2105299 9	1 2105299 10	1 2105299 11	1 2105299 12
_exptl_sortav_scale_factor_max	0.001	1	1.00	1	2 7243377 1.952	2 7243375 2.381	1 7243373 1.771	1 1568123 1.236	1 1546064 1.827
_exptl_sortav_scale_factor_min	0.001	1	1.00	1	2 7243375 0.119	2 7243377 0.191	1 7243373 0.247	1 1568123 0.842	1 1546064 0.637
_exptl_sortav_scale_factor_value	0.000	14	14.00	14	2 2105299 1.002	1 2105299 0.978	1 2105299 0.971	1 2105299 1.000	1 2105299 0.996	1 2105299 0.997	1 2105299 0.979	1 2105299 0.999	1 2105299 0.972	1 2105299 0.982	1 2105299 0.998	1 2105299 1.001	1 2105299 1.003
_exptl_special_detail	0.001	1	1.00	1	1 7114662 ⏎	1 4337451  ⏎ ? 	1 1560238 ⏎Despite screening a number of crystals, all very small needles which resulted in weak diffraction.
_exptl_special_details	0.018	1	1.00	1	95 1000020 {text}	1 3500045 {line}	/25	38 3500028 ⏎X-ray crystallographic data for I were collected from a single crystal⏎sample, which was mounted on a loop fiber. Data were col[...]	8 3500020 ⏎ ?	7 3500013  ⏎ ? 	6 3500018 ⏎X-ray crystallographic data for I were collected from a single crystal⏎sample, which was mounted on a loop fiber. Data were col[...]	6 3500128 ⏎X-ray crystallographic data for I were collected from a single crystal⏎sample, which was mounted on a loop fiber. Data were col[...]	5 3500043  ⏎Beamline I11	4 1000020 ⏎For both complexes, the intensity data were collected on a Siemens SMART CCD⏎diffractometer using an exposure time of 15 s per [...]
_exptl_transmission_factor_max	0.995	1	1.00	1	117 1548370 {line}	22 1558194 {word}	5042 1513640 {0 - 602}
_exptl_transmission_factor_min	0.996	1	1.00	1	115 1548370 {line}	25 4034202 {word}	5042 1513640 {-18 - 1070}
_exptl_twin_indexing_details	0.000	1	1.00	1	1 4328410 RLATT, GEMINI, Bruker (2000)	1 4088848 CELL NOW, G. Sheldrick (2003)
_exptl_twin_twinlaw_details	0.002	1	1.00	1	2 1548573 -1 0 0 0 -1 0 0 0 -1	1 7150911 1 0 0 0 -1 0 -0.5 0 -1	1 4089191 1 0 0 0 -1 0 -0.333 0 -1	1 4088848 180 degree rotation around rec. axis (1 0 1)	1 4328410 1 0 0 0 -1 0 0 0 -1	1 4037444 -1 0 0 0 -1 0 0.734 1.016 1	1 4506147 -1 0 0 -0.52 0.07 0.93 -0.53 1.07 -0.07	1 4073057 -1 0 0 0 -1 0 0.5 0 1
_extra_info	0.001	1	1.00	1	1 7710392 ⏎# start Validation Reply Form⏎PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info⏎RESPONSE: The solid sta[...]	1 7710391 ⏎# start Validation Reply Form⏎PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info⏎RESPONSE: The solid sta[...]	1 7710390  The solid state structure of [Pd(1)2](OTf)2_3(CH2Cl2) ?2(CH2Cl2) contained significant ⏎electron density in the asymmetric unit[...]	1 7710389 ⏎To avoid confusion: apostrophe labeled atom are not symmetry related. They are just labeled in comparison⏎to NMR labels and for[...]
_f(000)	0.000	1	1.00	1	1 4319985 584	1 4319983 1486
_fab_file	0.000	1	1.00	1	1 7043908 ⏎    0    0    6      5.47      0.00⏎    0    0    8      7.34      0.00⏎    0    0   10      1.67      0.00⏎    0    0   12    [...]
_frame_width_degrees	0.007	1	1.00	1	17 4065647 0.50	16 4068684 0.30	4 4070472 0.40	1 7015605 0.33	1 7702880 0.45
_fullprof_exptl_extinct_corr_t_max	0.000	1	1.00	1	1 7105178 1.00000
_fullprof_exptl_extinct_corr_t_min	0.000	1	1.00	1	1 7105178 1.00000
_geom_angle	85.696	1	164.85	46422	1426 1504851 {word}	73530055 1000000 {0 - 16288}
_geom_angle_DHA	0.001	1	2.50	6	2 7051070 152.5	1 1567671 158.08(8)	1 7702556 158.7	1 1567671 150.9(12)	1 7051069 119.4	1 7125504 158.0	1 7702556 136.0	1 7125504 163.0	1 7702556 165.9	1 7702556 176.6	1 7125504 171.7	1 7702370 166(3)	1 7702556 161.5	1 7702556 173.8
_geom_angle_atom_site_label_1	85.725	1	164.99	46422	73619358 1000000 {word}	1269 1508151 {0 - 601}
_geom_angle_atom_site_label_2	85.725	1	164.99	46422	73619895 1000000 {word}	547 1508151 {1 - 601}
_geom_angle_atom_site_label_3	85.725	1	164.99	46422	73619284 1000000 {word}	1259 1508151 {0 - 1431}
_geom_angle_av	0.023	3	727.00	12342	87240 1101062 {0 - 200}
_geom_angle_id	0.001	29	51.17	66	307 1566971 {1 - 66}
_geom_angle_max	0.023	3	727.00	12342	87240 1101062 {0 - 200}
_geom_angle_min	0.023	3	727.00	12342	87240 1101062 {0 - 200}
_geom_angle_publ_flag	10.919	1	97.61	9148	1 2009934 {line}	5547612 1000000 {word}	60 2011288 {0.1 - 3756}	/76	2486473 1008828 no	2363511 1000020 yes	438502 1100148 n	258059 1000000 y
_geom_angle_site_ssg_symmetry_1	0.018	2	465.95	4828	42867 1545111 {word}	/285	2124 1559957 1_6555
_geom_angle_site_ssg_symmetry_3	0.018	4	476.61	4759	43848 1545111 {word}	/289	1937 1559957 1_4555
_geom_angle_site_symmetry_1	30.757	1	38.42	42853	6300 1100919 {line}	5288180 1000000 {word}	855994 1004003 {0 - 77602}
_geom_angle_site_symmetry_2	0.529	1	133.62	8012	2715 1100919 {line}	355677 1501708 {word}	9463 1100780 {1 - 75602}	/453	316958 1501708 1_555	2469 2002919 4
_geom_angle_site_symmetry_3	31.635	1	42.39	45457	10551 1100919 {line}	6091159 1000000 {word}	879043 1004003 {-2.555 - 555147}
_geom_bond_atom_site_label_1	87.758	1	79.92	3798	36508258 1000000 {word}	286 1508151 {0.75 - 502}
_geom_bond_atom_site_label_2	87.758	1	79.92	3798	9 2242846 {line}	36508127 1000000 {word}	301 1508151 {1 - 601}
_geom_bond_atom_site_label_D	0.001	1	2.50	6	3 1567671 O3	2 7702556 N(7)	2 7702556 N(2)	2 7125504 O2	2 7051069 N(14)	1 7702556 O(2)	1 7702556 O(1)	1 7702370 N11	1 1567671 c12
_geom_bond_atom_site_label_H	0.001	1	2.50	6	2 7051069 H(14n)	1 1567671 H12	1 7125504 HO2b	1 7702556 H(7NA)	1 7125504 HO2a	1 7702370 HN11	1 7702556 H(2O)	1 7125504 HO3a	1 7702556 H(7NB)	1 7125504 HO3b	1 7702556 H(1O)	1 1567671 H1O	1 7702556 H(2NA)	1 7702556 H(2NB)
_geom_bond_distance	87.715	1	79.92	3798	450 1515283 {word}	36488868 1000000 {-949 - 14142}
_geom_bond_distance_DH	0.001	1	2.50	6	2 7702556 0.90	1 7702556 0.85	1 7125504 0.955	1 7125504 0.968	1 1567671 0.950	1 7125504 0.956	1 7051069 0.96	1 7702370 0.81(3)	1 7125504 0.954	1 7051070 1.04	1 7702556 1.14	1 1567671 0.878	1 7702556 0.84	1 7702556 0.94
_geom_bond_distance_av	0.041	1	87.83	1716	18795 1101062 {0 - 1344.1}
_geom_bond_distance_max	0.041	1	87.94	1716	18907 1101062 {0 - 48.98}
_geom_bond_distance_min	0.041	1	87.94	1716	18907 1101062 {0 - 6}
_geom_bond_id	0.001	19	31.00	40	155 1566972 {1 - 40}	/40	5 1566972 18
_geom_bond_multiplicity	0.005	1	3.85	26	44 2108252 1	29 2109070 2	11 2109070 3	8 7046432 4	7 1561896 6	1 7044485 8
_geom_bond_publ_flag	12.260	1	45.87	2356	2927446 1000000 {word}	133 2014448 {0.003 - 1565}	/80	1320734 1000020 yes	1191748 1008828 no	211534 1000000 y	202842 1009022 n	318 7011034 -
_geom_bond_site_ssg_symmetry_2	0.028	2	75.07	1337	11036 1545111 {word}	/546	621 1556743 1_5455	508 1559961 1_5655
_geom_bond_site_symmetry_1	0.383	1	51.30	2236	2390 1100919 {line}	98451 1501708 {word}	1393 1506414 {0 - 65501}	/260	96592 1501708 1_555	922 1563432 1 556
_geom_bond_site_symmetry_2	33.733	1	11.81	3344	4781 1100919 {line}	1812851 1000000 {word}	256553 1004003 {0 - 655141}
_geom_contact_atom_site_label_1	2.432	1	303.90	7115	3846489 1100716 {word}
_geom_contact_atom_site_label_2	2.432	1	303.90	7115	3846487 1100716 {word}	2 2010980 {1 - 29}
_geom_contact_atom_site_label_a	0.001	1	2.50	6	3 7051069 Cl(1)	2 7702556 Cl(2)	2 1567671 O1	1 7702556 Cl(3)	1 7125504 O4	1 7125504 O14	1 7702556 Cl(4)	1 7051070 O(1)	1 7125504 O11	1 7125504 O5	1 1567671 N
_geom_contact_distance	2.432	1	303.90	7115	5 2005673 {word}	3846488 1100716 {0 - 32}
_geom_contact_distance_DA	0.001	1	2.50	6	1 7702556 3.470(8)	1 1567671 3.265(2)	1 7125504 2.738(7)	1 7702556 3.33(1)	1 1567671 2.822(1)	1 7051069 3.179(6)	1 7051070 2.894(2)	1 7702556 2.996(9)	1 7125504 2.750(7)	1 7702556 3.310(5)	1 7125504 2.691(5)	1 7125504 2.563(4)	1 7702370 2.702(2)	1 7702556 3.007(5)	1 7702556 3.35(1)
_geom_contact_distance_HA	0.001	1	2.50	6	1 7702556 2.59	1 1567671 2.02(2)	1 7702556 2.52	1 7702556 2.26	1 7702556 2.48	1 7051070 1.93	1 7125504 1.823	1 1567671 2.364(1)	1 7125504 1.652	1 7125504 1.791	1 7125504 1.796	1 7702370 1.91(3)	1 7051069 2.60	1 7702556 2.45	1 7702556 1.89
_geom_contact_publ_flag	1.432	1	329.09	5439	2308751 1100931 no	141388 1100931 yes	2918 1501635 n	610 2003383 y	2 2002093 non	1 4026405 *
_geom_contact_site_symmetry_1	0.139	1	47.90	1729	8208 1100919 {line}	24458 1502367 {word}	2106 1100919 {1 - 75703}	/116	19844 1502367 1_555	1729 2103655 1 556
_geom_contact_site_symmetry_2	2.360	1	175.57	3814	23539 1100919 {line}	1896872 1100738 {word}	236486 1100716 {1 - 555118}
_geom_contact_site_symmetry_A	0.001	1	1.33	2	1 7702556 3	1 7702556 3_545	1 7125504 2_654	1 7051070 2_667
_geom_details	0.001	1	1.00	1	4 7717166  All esds (except the esd in the dihedral angle between two l.s. planes)⏎ are estimated using the full covariance matrix.  The c[...]
_geom_extra_table_head_d	0.001	1	1.00	1	2 2021811 ⏎Hydrogen-bridging scheme (\%A) for Form III-o	1 2022644 ⏎The percentage contributions of interatomic contacts to the Hirshfeld ⏎surface for (I) and for the S1- and S3-molecules	1 2022642 ⏎Summary of interaction energies (kJ mol^-1^) calculated for (I) and (II)	1 2021913 ⏎Table 5. ⏎Hydrogen bonds with F as an acceptor in trioxofluorophosphate ⏎and in hydrogen trioxofluorophosphate molecules which [...]
_geom_extra_table_head_e	0.001	1	1.00	1	2 2021811 ⏎Hydrogen-bridging scheme (\%A) for Form III-m	1 2021913 ⏎Table 6. ⏎Incidences of selected molecules with fluorine from the search ⏎in the Cambridge Crystal Structure Database (Groom <i[...]
_geom_extra_tabled_col_1	0.001	7	7.60	9	1 2022644 {text}	3 2021913 {line}	22 2021811 {word}	12 2021811 {1 - 6}	/30	2 2021811 5	2 2022642 Contact	2 2021811 No.	2 2021811 4	2 2021811 2	2 2021811 3	2 2021811 6	2 2021811 1	1 2022642 Cl2...H7^ii^
_geom_extra_tabled_col_2	0.001	3	6.00	9	4 2022642 	4 2021811 Intra	3 2021913 N	2 2021913   	2 2021811 Type	1 2022642 8.69	1 2022644 11.3	1 2022642 13.64	1 2022642 4.36	1 2022642 12.93	1 2022642 <i>R</i> (\%A)	1 2022642 10.21	1 2021913 C	1 2022644 14.3	1 2021913 donor	1 2022644 (I)	1 2022644 19.8	1 2022644 26.7	1 2022644 17.6	1 2022644 10.3
_geom_extra_tabled_col_3	0.001	7	7.60	9	3 2022642 {text}	4 2021913 {line}	16 2021811 {word}	15 2021913 {-12.5 - 29.7}	/29	3 2022642 	2 2021811 C3---H31...O11	2 2021811 O27---H271...O31^iii^	2 2021811 O7---H71...O11^i^	2 2021811 C23---H231...O31	2 2021811 <i>D</i>---H...<i>A</i>	2 2021811 N28---H281...O27^iv^	2 2021811 N8---H81...O7^ii^	1 2022644 8.0
_geom_extra_tabled_col_4	0.001	7	7.60	9	4 2022642 {text}	3 2021913 {line}	4 2021811 {word}	27 2021811 {-3.5 - 27.6}	/27	4 2022642 	4 2021811 0.952(8)	2 2021811 0.949(8)	2 2021811 0.948(11)	2 2021811 0.958(9)	2 2021811 <i>D</i>---H	2 2021811 0.950(10)	1 2022644 S3-molecule
_geom_extra_tabled_col_5	0.001	7	7.50	9	3 2022642 {text}	3 2021913 {line}	3 2021811 {word}	21 2021811 {-66.8 - 3.247}	/21	3 2022642 	2 2021811 H...<i>A</i>	2 2021811 1.868(12)	2 2021811 1.827(10)	2 2021811 2.072(8)	2 2021811 2.562(9)	2 2021811 2.028(9)	2 2021811 2.193(10)	1 2021913  
_geom_extra_tabled_col_6	0.001	7	7.50	9	3 2022642 {text}	3 2021913 {line}	3 2021811 {word}	21 2021811 {0.7 - 136.73}	/21	3 2022642 	2 2021811 <i>D</i>...<i>A</i>	2 2021811 3.021(5)	2 2021811 3.072(5)	2 2021811 2.661(5)	2 2021811 2.773(7)	2 2021811 2.803(8)	2 2021811 2.964(5)	1 2021913 136.73(8)
_geom_extra_tabled_col_7	0.001	7	7.67	9	3 2022642 	2 2021811 <i>D</i>---H...<i>A</i>	2 2021811 158.9(5)	2 2021811 144.9(5)	2 2021811 174.6(9)	2 2021811 113.8(5)	2 2021811 121.0(6)	2 2021811 165.3(9)	1 2022642 -3.1	1 2022642 <i>E</i>~tot~	1 2022642 -43.0	1 2022642 -21.1	1 2022642 -6.1	1 2022642 -7.5
_geom_extra_tablee_col_1	0.001	13	14.00	16	5 2021913 {line}	13 2021811 {word}	24 2021811 {1 - 15}	/22	3 2021913    	2 2021811 No.
_geom_extra_tablee_col_2	0.001	5	8.67	16	8 2021811 Intra	2 2021913 130/209	2 2021913 730/1079	2 2021913 8/10	2 2021913 16658/26509	2 2021913 13/14	2 2021913 18/27	2 2021811 Type	1 2021913 N-H...F	1 2021913     	1 2021913 hits/counts	1 2021913 O-H...F
_geom_extra_tablee_col_3	0.001	13	14.00	16	4 2021913 {line}	38 2021811 {word}	/22	5 2021913 0/0	3 2021913    	2 2021811 O27---H271...O31^iii^
_geom_extra_tablee_col_4	0.001	13	14.00	16	4 2021913 {line}	12 2021811 {word}	26 2021811 {0.947 - 134.23}	/23	5 2021913 -	4 2021811 0.947(7)	2 2021811 0.948(10)
_geom_extra_tablee_col_5	0.000	13	13.00	13	2 2021811 2.100(6)	2 2021811 2.270(7)	2 2021811 2.198(8)	2 2021811 1.845(8)	2 2021811 2.090(11)	2 2021811 2.287(7)	2 2021811 2.125(12)	2 2021811 1.907(10)	2 2021811 2.102(11)	2 2021811 1.791(9)	2 2021811 2.099(11)	2 2021811 2.217(10)	2 2021811 H...<i>A</i>
_geom_extra_tablee_col_6	0.000	13	13.00	13	2 2021811 2.873(4)	2 2021811 2.864(4)	2 2021811 2.878(4)	2 2021811 2.743(4)	2 2021811 2.963(7)	2 2021811 3.021(7)	2 2021811 2.701(6)	2 2021811 3.036(7)	2 2021811 2.648(5)	2 2021811 2.694(5)	2 2021811 3.061(7)	2 2021811 2.856(6)	2 2021811 <i>D</i>...<i>A</i>
_geom_extra_tablee_col_7	0.000	13	13.00	13	2 2021811 124.6(9)	2 2021811 119.9(8)	2 2021811 154.3(5)	2 2021811 144.6(7)	2 2021811 163.4(5)	2 2021811 123.6(7)	2 2021811 158.7(7)	2 2021811 120.8(8)	2 2021811 166.5(4)	2 2021811 167.2(5)	2 2021811 178.6(7)	2 2021811 110.1(5)	2 2021811 <i>D</i>---H...<i>A</i>
_geom_hbond_angle_DHA	19.585	1	5.48	720	1 7152378 {text}	148 1506351 {word}	558701 1000000 {0 - 1670}
_geom_hbond_atom_site_label_A	19.596	1	5.49	720	10 2008695 {line}	559418 1000000 {word}	113 1571038 {0.86 - 12}
_geom_hbond_atom_site_label_D	19.596	1	5.49	720	16 2007880 {line}	559556 1000000 {word}	4 1503442 {1.87 - 7}
_geom_hbond_atom_site_label_H	19.590	1	5.48	720	3 2007403 {line}	558959 1000000 {word}	3 7056776 {10.881 - 121}
_geom_hbond_distance_DA	19.589	1	5.49	720	1 7152378 {text}	74 1506351 {word}	559262 1000000 {-0.2548 - 172}
_geom_hbond_distance_DH	19.575	1	5.48	720	1 7152378 {text}	79 1506351 {word}	558365 1000000 {-0.5125 - 98}
_geom_hbond_distance_HA	19.581	1	5.48	720	1 7152378 {text}	81 1506351 {word}	558555 1000000 {-0.4089 - 154}
_geom_hbond_footnote_a	0.001	1	1.00	1	3 1507207 ⏎Notes:⏎Where * indicates an intramolecular bond.
_geom_hbond_publ_flag	6.412	1	5.31	215	135455 1000019 yes	28702 1100154 y	11753 1501822 no	1286 1100148 n	3 2103964 ..Yes	2 2205036 ye	1 7152378 	1 2209337 tes	1 1567181 ..	1 1567181 bond.	1 2103965 146.58..Yes	1 2011122 .y	1 2020397 ne	1 2206869  	1 2103965 .Yes
_geom_hbond_site_distance_da	0.001	2	6.14	10	43 1551803 {-0.1912 - 3.427}	/42	2 7702871 2.973(6)
_geom_hbond_site_distance_dh	0.001	2	6.14	10	43 1551803 {-0.0672 - 1.18}	/32	7 7702802 0.950	2 7125553 1.180
_geom_hbond_site_distance_ha	0.001	2	6.14	10	43 1551803 {-0.2229 - 3.162}
_geom_hbond_site_symmetry_A	17.453	1	4.08	528	1 4026379 {text}	13 1506236 {line}	355683 1000000 {word}	15385 1100119 {0 - 14555}
_geom_hbond_site_symmetry_D	0.086	1	4.46	60	2 2011639 {line}	1932 1504399 {word}	63 2007547 {0 - 12.396}	/147	1275 1542466 1_555	50 2006786 1_545
_geom_hbond_site_symmetry_H	0.070	1	4.13	58	2 2011639 {line}	1493 1517451 {word}	18 2007547 {0 - 4}	/93	1251 1542466 1_555	15 1551589 2_656
_geom_shortbond_distance	0.000	18	19.50	21	26 4316712 {word}	13 4316712 {2.347 - 2.965}	/35	3 7018792 O6	2 7018792 2.552	2 7018792 O1	1 7018792 2.803
_geom_special_details	0.025	1	1.00	1	101 1000020 ⏎ All esds (except the esd in the dihedral angle between two l.s. planes)⏎ are estimated using the full covariance matrix.  The [...]	17 3500010  ⏎ All esds (except the esd in the dihedral angle between two l.s. planes) ⏎ are estimated using the full covariance matrix.  Th[...]	5 7050317 ⏎All esds (except the esd in the dihedral angle between two l.s. planes)⏎are estimated using the full covariance matrix.  The ce[...]	4 3500050 ⏎ Bond distances, angles etc. have been calculated using the⏎ rounded fractional coordinates. All su's are estimated⏎ from the v[...]	2 3500024 ⏎ All esds (except the esd in the dihedral angle between two l.s. planes) ⏎ are estimated using the full covariance matrix.  The[...]	1 7712073 ⏎ All esds (except the esd in the dihedral angle between two l.s. planes)⏎ are estimated using the full covarI1nce matrix.  The [...]	1 7051241 ⏎ All esds are estimated using the full covariance matrix.  The cell esds⏎ are taken into account individually in the estimation[...]	1 3500015 ⏎    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
_geom_table_1_angle_dha	0.000	5	5.00	5	2 8106643 171	1 8106643 176	1 8106643 139	1 8106643 154
_geom_table_1_atom_site_label_a	0.000	5	5.00	5	3 8106643 O2	2 8106643 O1
_geom_table_1_atom_site_label_d	0.000	5	5.00	5	2 8106643 N4	2 8106643 N3	1 8106643 N2
_geom_table_1_atom_site_label_h	0.000	5	5.00	5	1 8106643 H5N	1 8106643 H6N	1 8106643 H4N	1 8106643 H3N	1 8106643 H2N
_geom_table_1_distance_da	0.000	5	5.00	5	1 8106643 2.832(2)	1 8106643 2.870(2)	1 8106643 2.794(2)	1 8106643 2.930(2)	1 8106643 2.820(2)
_geom_table_1_distance_dh	0.000	5	5.00	5	1 8106643 0.89	1 8106643 0.88	1 8106643 1.01	1 8106643 0.92	1 8106643 0.86
_geom_table_1_distance_ha	0.000	5	5.00	5	1 8106643 1.96	1 8106643 1.94	1 8106643 1.92	1 8106643 2.10	1 8106643 2.02
_geom_table_1_publ_flag	0.000	5	5.00	5	5 8106643 yes
_geom_table_1_site_symmetry_a	0.000	5	5.00	5	2 8106643 1_645	2 8106643 3_555	1 8106643 4_545
_geom_table_1_table_head	0.000	1	1.00	1	1 8106643 ⏎Hydrogen bond parameters (in \%A and \%).
_geom_table_footnote_d	0.001	1	1.00	1	2 2021811 ⏎Symmetry codes: (i) <i>x</i>, <i>y</i>-1, <i>z</i>; ⏎(ii) <i>x</i>+1/2, -<i>y</i>, <i>z</i>;⏎(iii) <i>x</i>, <i>y</i>+1, <i>z</[...]	1 2022642 ⏎Notes: (<i>a</i>) Symmetry operations for (I): (i) -1 + <i>x</i>, <i>y</i>,⏎ <i>z</i>; ⏎(ii) -1/2 + <i>x</i>, 5/2 - <i>y</i>, -[...]	1 2021913 ⏎^a^F\'abry <i>et al.</i> (2006<i>a</i>) - room temperature determination; ⏎^b^F\'abry <i>et al.</i> (2012<i>a</i>);⏎^c^F\'abry [...]
_geom_table_footnote_e	0.001	1	1.00	1	2 2021811 ⏎Symmetry codes: (i) <i>x</i>, <i>y</i>-1, <i>z</i>; ⏎(ii) <i>x</i>+1, <i>y</i>-1, <i>z</i>;⏎(iii) <i>x</i>, <i>y</i>+1, <i>z</i[...]	1 2021913 ⏎As to [PF~6~]^-^ anion, the counts ⏎with O-H...F and N-H...F angles (\%) ⏎below 100 \% have been discarded, the final number of[...]
_geom_torsion	44.299	1	127.05	15270	9 2004244 {line}	3598 1506181 {word}	29292277 1000020 {-1796 - 1778}
_geom_torsion_atom_site_label_1	44.300	1	127.05	15270	29295756 1000020 {word}	223 1508151 {-179.2 - 421}
_geom_torsion_atom_site_label_2	44.300	1	127.05	15270	29295473 1000020 {word}	293 1508151 {0.924 - 202}
_geom_torsion_atom_site_label_3	44.300	1	127.05	15270	29295828 1000020 {word}	192 1508151 {1 - 159}
_geom_torsion_atom_site_label_4	44.300	1	127.05	15270	29295604 1000020 {word}	331 1508151 {1 - 421}
_geom_torsion_av	0.001	1	2.50	4	2 7243995 -8.6(3)	1 7238826 161.9(14)	1 7238826 -1.4(14)	1 7238826 178.6(13)	1 2310765 -8.8(3)	1 2310765 -46.8(3)	1 2310765 0.6(4)	1 7238826 179.8(9)	1 2310765 0.8(3)
_geom_torsion_max	0.001	1	2.50	4	2 7243995 -3.5(3)	1 7238826 161.9(10)	1 7238826 -1.4(13)	1 7238826 178.6(18)	1 2310765 179.4(3)	1 2310765 179.6(3)	1 2310765 15.1(4)	1 7238826 179.8(8)	1 2310765 9.0(3)
_geom_torsion_min	0.001	1	2.50	4	2 7243995 -11.4(3)	1 7238826 -1.4(14)	1 7238826 179.8(10)	1 7238826 161.9(17)	1 7238826 178.6(16)	1 2310765 -179.9(3)	1 2310765 -180.00(6)	1 2310765 -15.6(4)	1 2310765 -9.8(3)
_geom_torsion_publ_flag	4.459	1	85.72	15270	1989419 1000020 {word}	/21	1496991 1100909 no	377613 1000020 yes	72349 1501544 y
_geom_torsion_site_ssg_symmetry_1	0.000	1	1.00	1	2 7243995 2_5555
_geom_torsion_site_ssg_symmetry_2	0.000	1	1.00	1	2 7243995 2_5555
_geom_torsion_site_ssg_symmetry_3	0.000	1	1.00	1	2 7243995 2_5555
_geom_torsion_site_ssg_symmetry_4	0.000	1	1.00	1	2 7243995 2_5555
_geom_torsion_site_symmetry_1	10.992	1	25.40	8103	2368 1100919 {line}	1273210 1100685 {word}	177725 1100166 {-179.9 - 77602}
_geom_torsion_site_symmetry_2	0.319	1	110.48	3044	2204 1100919 {line}	179246 1100739 {word}	1834 1506414 {1 - 28}	/315	137022 1501730 1_555	2875 4029684 20_1
_geom_torsion_site_symmetry_3	0.846	1	65.64	8675	2355 1100919 {line}	279617 1100739 {word}	6972 1501738 {1 - 77602}	/653	134579 1501730 1_555	25404 1503278 5_555	6343 1517455 8_665
_geom_torsion_site_symmetry_4	10.086	1	23.70	8043	2 2105056 {text}	2408 1100919 {line}	1095411 1100685 {word}	146489 1100166 {-179.793 - 77602}
_gsas_exptl_extinct_corr_t_max	0.124	1	1.00	1	641 1101016 1.00000	1 7233675 0.99988	1 7233674 0.99999	1 4325395 0.99993
_gsas_exptl_extinct_corr_t_min	0.124	1	1.00	1	640 1101016 1.00000	1 7233675 0.73322	1 7233674 0.83868	1 7211204 0.75531	1 4325395 0.60962
_gsas_gsasii_version	0.001	1	1.00	1	2 2300734 5447	1 7714668 5651	1 7131944 5194	1 2300743 5573	1 1572855 5775
_gsas_i100_meas	0.101	15	688.67	18389	363620 1101016 {-30.54 - 100.19}
_gsas_proc_ls_prof_r_b_factor	0.013	1	1.00	1	66 1550780 {0.00848 - 0.14905}
_gsas_proc_ls_prof_wr_b_factor	0.013	1	1.00	1	66 1550780 {0.01235 - 0.24456}
_hbond_acceptor_comment	0.000	1	1.00	1	1 7208818 ⏎In the cif file, there exists a "B alert" regarding the⏎O5-H5A without acceptor. The hydroxyl O5-H5A could have⏎formed a conven[...]
_hkl_file	0.001	1	1.00	1	1 7223902 ⏎   2   0   0  189.89   11.62⏎  -2   0   0  207.80   11.62⏎   4   0   0  114.94    6.42⏎   4   0   0  104.97    6.47⏎  -4   0   [...]	1 7223901 ⏎   1   0   0    0.07    0.03⏎  -1   0   0    0.04    0.03⏎   3   0   0   -0.63    0.08⏎  -3   0   0   -0.64    0.08⏎  -3   0   [...]	1 7223900 ⏎   1   0   0   72.18    3.13⏎   1   0   0   74.06    3.25⏎   1   0   0   75.96    3.27⏎  -1   0   0   71.58    3.14⏎  -1   0   [...]	1 7043908 ⏎   0   0   6   17580     250                                                       16000    5.47    0.00  1.0000⏎   0   0   8  [...]
_hkl_oxdiff_ba	0.072	778	27681.49	189192	10435923 1546507 {-21 - 133}	/155	873373 1546507 1	787450 1546507 2	770158 1546507 3	690459 1546507 6	668241 1546507 4	630877 1546507 5	527949 1546507 7	404166 1546507 8
_hkl_oxdiff_f2	0.072	778	27681.49	189192	10435923 1546507 {-78329.7 - 999999}
_hkl_oxdiff_h	0.072	778	27681.50	189192	10435924 1546507 {-1721.08 - 5931.96}
_hkl_oxdiff_ix	0.001	24880	38578.67	55825	115736 7115282 {-0.999 - 0.99964}
_hkl_oxdiff_iy	0.001	24880	38578.67	55825	115736 7115282 {-0.99756 - 0.99808}
_hkl_oxdiff_iz	0.001	24880	38578.67	55825	115736 7115282 {-0.99624 - 0.98299}
_hkl_oxdiff_k	0.072	778	27681.50	189192	10435924 1546507 {-61 - 726.03}
_hkl_oxdiff_l	0.072	778	27681.50	189192	10435924 1546507 {-67 - 89}	/148	347539 1546507 -2
_hkl_oxdiff_ox	0.001	24880	38578.67	55825	115736 7115282 {-1.00043 - 1.0002}
_hkl_oxdiff_oy	0.001	24880	38578.67	55825	115736 7115282 {-1.00039 - 1.00065}
_hkl_oxdiff_oz	0.001	24880	38578.67	55825	115736 7115282 {-1.00039 - 1.00046}
_hkl_oxdiff_sig	0.072	778	27681.49	189192	10435923 1546507 {-29 - 39020.4}
_ht_res_file	0.000	1	1.00	1	1 7231663 ⏎⏎    HT.res created by SHELXL-2014/7⏎⏎TITL 1 in Pm-3m⏎CELL 0.71073   6.4782   6.4782   6.4782  90.000  90.000  90.000⏎ZERR   1 [...]
_hydrogen_bond_table	0.000	1	1.00	1	1 1557387 ⏎ Hydrogen bonds with  H..A < r(A) + 2.000 Angstroms  and  <DHA > 110 deg.⏎ Appropriate HTAB instructions appended to .res file [...]
_hydrogen_bonds	0.000	1	1.00	1	1 7114384 D-H H...A D...A D-H...A O250-H250...O350 0.82 2.04 2.78 151 O450-H450...O150 0.82 1.99 2.72 146 O650-H650...O750 0.82 1.98 2.77 [...]
_icdd_density_calculated	0.000	1	1.00	1	1 7159283 1.383
_ins_header	0.072	1	1.00	1	371 1546507 {text}	4 1568618 {line}	/360	2 7713445 ⏎TITL RMK_234_B_scale in P-1 ⏎REM P-1 (#2 in standard setting)⏎CELL 1.54184  10.086103  10.531855  13.266042  77.5411  70.5810  [...]
_iucr_geom_bonds_special_details	0.003	1	1.00	1	1 8104546                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C1--C6.            [...]	1 8104864                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C31..C36.    ⏎⏎<i>C[...]	1 8104820                                                               ⏎<i>C<i>~g~(1) is the centroid of atoms  N21--C21--N22--C212--C211[...]	1 8104842                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C21..C26.   ⏎⏎<i>C<[...]	1 8104892                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms...               	1 8104920                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C21...C25.         [...]	1 8104901                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C21--C26.          [...]	1 8104828                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C31--C36.    ⏎<i>C<[...]	1 8104917                                                               ⏎<i>C<i>~g~(1) is the centroid of atoms N1--C1--N2--C2--C3.       [...]	1 8104945                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C11--C16.          [...]	1 8104893                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C31--C36.          [...]	1 8104918                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C2--C7.            	1 8104922                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms N21--C21--N22--C23-[...]	1 8104923                                                               ⏎<i>C<i>~g~(1) is the centroid of carbon atoms C(11)-C(16).       [...]
_iucr_geom_hbonds_special_details	0.007	1	1.00	1	36 2022630 {text}	/30	5 2022643 ⏎	2 2022633 ⏎Cg1 is the centroid of the C1--C6 ring.	2 7054973 ⏎Cg1 and Cg4 are the centroids of rings N1/C8-C11 and C2-C7, ⏎respectively.	1 7230819 ⏎Cg1, Cg2, Cg7 and Cg9 are the centroids of the N1-C1/C4,⏎N2-C6/C9, N3-C38-C39-C40-C38A-C39A-C40A, C11/C16 rings respectively.
_iucr_publ_object.content	0.000	1	1.00	1	1 2108461 ⏎\rho _{(atoms)} r=P_{c} \  \rho  _{core}(r)+P_{v}k^{3} \rho _{val}kr +\sum⏎_{l=0}^{l_{max}}k^{\prime3 }R_{l}(k\prime r)\sum _{m[...]
_iucr_publ_object.id	0.000	1	1.00	1	1 2108461 1552052755
_iucr_publ_object.type	0.000	1	1.00	1	1 2108461 tex
_iucr_refine_fcf_details	0.325	1	1.00	1	1692 1546072 {text}
_iucr_refine_hkl_file	0.000	1	1.00	1	1 7038233 ⏎-2    0    0    500456    88554    953451    17.87    -2.48    1⏎2    0    0    424111    81142    846759    17.87    2.48    1[...]
_iucr_refine_instruction_details_constraints	0.260	1	1.00	1	1352 1501931 {text}
_iucr_refine_instruction_details_restraints	0.258	1	1.00	1	1341 1501931 {text}	/731	451 1501931 ⏎NO ⏎REM   HREST   START (DO NOT REMOVE THIS LINE) ⏎REM   HREST   END (DO NOT REMOVE THIS LINE) ⏎END                            [...]	93 1514506 ⏎NO⏎REM HREST START (DO NOT REMOVE THIS LINE)⏎REM HREST END (DO NOT REMOVE THIS LINE)⏎END	18 1507155 ⏎NO ⏎END                                                                             
_iucr_refine_instructions_details	5.183	1	1.00	1	26928 1501666 {text}	49 1513217 {line}
_iucr_refine_instructions_details_constraints	0.073	1	1.00	1	382 1512282 {text}	/369	5 4083994 ⏎BLOCK SCALE X'S, U'S ⏎END                                                                             
_iucr_refine_instructions_details_restraints	0.072	1	1.00	1	377 1512282 {text}	/266	108 1513865 ⏎NO ⏎REM   HREST   START (DO NOT REMOVE THIS LINE) ⏎REM   HREST   END (DO NOT REMOVE THIS LINE) ⏎END                            [...]	3 1544232 ⏎NO ⏎END                                                                             
_iucr_refine_reflections_details	0.179	1	1.00	1	919 1511967 {text}	8 1518718 {line}	3 1556247 {word}	/911	7 4128839 
_iucr_refine_squeeze_details	0.001	1	1.00	1	1 4349077 ⏎TITL Sc2OC78 in C2/m⏎CELL   25.2590   14.9160   19.5160     90.00     92.31     90.00⏎SPGR C2/m⏎# Note: Atoms in Void as Cxxx a[...]	1 4349075 ⏎TITL Sc2OC78-II in C2/m⏎CELL   25.1920   15.0910   19.4020     90.00     93.52     90.00⏎SPGR C2/m⏎# Note: Atoms in Void as Cxx[...]	1 4127171 ⏎TITL t_a.res in C2/m⏎CELL   25.1208   15.5044   19.5147     90.00     95.49     90.00⏎SPGR C2/m⏎# Note: Atoms in Void as Cxxx a[...]
_iucr_refine_structure_details	0.000	1	1.00	1	1 1529206 ⏎  -1   0   0    2.11    0.11⏎  -1   0   0    2.10    0.11⏎  -1   0   0    2.04    0.13⏎  -1   0   0    2.10    0.11⏎   1   0   [...]
_jana2006_hkl_file	0.000	1	1.00	1	1 8105025 ⏎loop_⏎ _refln_index_h⏎ _refln_index_k⏎ _refln_index_l⏎ _refln_F_squared_calc⏎ _refln_F_squared_meas⏎ _refln_F_squared_sigma⏎ _r[...]
_jana_atom_site_adp_c_111	0.021	1	2.51	14	271 1519661 {-0.3 - 1.4}	/159	85 1519661 0	4 1547373 -0.058(5)
_jana_atom_site_adp_c_112	0.021	1	2.51	14	271 1519661 {-0.42 - 0.69}	/161	78 1519661 0	4 2311730 -0.0004(3)
_jana_atom_site_adp_c_113	0.021	1	2.51	14	271 1519661 {-0.105 - 0.36}	/159	91 1519661 0	3 1547371 0.010(3)
_jana_atom_site_adp_c_122	0.021	1	2.51	14	271 1519661 {-0.69 - 0.087}	/164	82 1519661 0	3 1550371 0.0001(4)
_jana_atom_site_adp_c_123	0.021	1	2.51	14	271 1519661 {-0.144 - 0.02}	/141	105 1519661 0	3 2311730 -0.00004(8)
_jana_atom_site_adp_c_133	0.021	1	2.51	14	271 1519661 {-0.042 - 0.065}	/161	92 1519661 0	3 2311730 0.00006(10)
_jana_atom_site_adp_c_222	0.021	1	2.51	14	271 1519661 {-1.4 - 0.2}	/127	111 1519661 0	4 2310789 0.00009(3)
_jana_atom_site_adp_c_223	0.021	1	2.51	14	271 1519661 {-4 - 0.041}	/129	127 1519661 0	3 2311730 -0.00008(8)
_jana_atom_site_adp_c_233	0.021	1	2.51	14	271 1519661 {-0.089 - 1.2}	/131	123 1519661 0	3 2108467 -0.011(2)
_jana_atom_site_adp_c_333	0.021	1	2.51	14	271 1519661 {-0.14 - 1.47}	/138	124 1519661 0	3 2311730 0.00009(10)
_jana_atom_site_adp_c_fourier_atom_site_label	0.002	10	24.55	140	80 2310788 Zn	40 1562777 Gd1	20 1550371 Co1	10 1550371 H2c	10 1550371 O1	10 1550371 H1c1	10 1550371 O2	10 1550371 O3	10 1550371 H1n	10 1550371 N2	10 1550371 C1	10 1550371 C3	10 1550371 H2n	10 1550371 C2	10 1550371 H1c2	10 1550371 H1c
_jana_atom_site_adp_c_fourier_param_cos	0.002	10	23.00	140	230 1550371 {-0.004 - 0.004}	/126	94 1550371 0	3 1550371 0.0001(4)
_jana_atom_site_adp_c_fourier_param_sin	0.002	10	23.00	140	230 1550371 {-0.0109 - 0.0179}	/150	68 1550371 0	3 1550371 0.002(3)
_jana_atom_site_adp_c_fourier_tens_elem	0.002	10	23.00	140	23 1550371 C333	23 1550371 C233	23 1550371 C222	23 1550371 C133	23 1550371 C122	23 1550371 C123	23 1550371 C113	23 1550371 C112	23 1550371 C223	23 1550371 C111
_jana_atom_site_adp_c_fourier_wave_vector_seq_id	0.002	10	23.00	140	230 1550371 1
_jana_atom_site_adp_c_label	0.021	1	2.51	14	271 1519661 {word}	/96	28 1547347 O1	13 1547370 O2
_jana_atom_site_adp_c_param_cos	0.000	40	40.00	40	40 1562777 0
_jana_atom_site_adp_c_param_sin	0.000	40	40.00	40	22 1562777 0	3 1562777 0.00020(5)	3 1562777 0.00122(16)	3 1562777 0.0146(4)	2 1562777 0.0024(3)	2 1562777 0.00032(9)	2 1562777 0.0157(7)	1 1562777 -0.00122(16)	1 1562777 -0.0146(4)	1 1562777 -0.00020(5)
_jana_atom_site_adp_c_tens_elem	0.000	40	40.00	40	4 1562777 C333	4 1562777 C233	4 1562777 C222	4 1562777 C133	4 1562777 C122	4 1562777 C123	4 1562777 C113	4 1562777 C112	4 1562777 C223	4 1562777 C111
_jana_atom_site_adp_c_type_symbol	0.021	1	2.51	14	271 1519661 {word}	/33	56 1547347 O	39 1550371 C	29 1562776 Gd	22 7244949 Ag	20 2021860 Pb	17 2021860 I	9 2108326 F
_jana_atom_site_adp_c_wave_vector_seq_id	0.000	40	40.00	40	10 1562777 4	10 1562777 2	10 1562777 3	10 1562777 1
_jana_atom_site_adp_d_1111	0.009	1	2.46	12	113 1519661 {-6.56 - 11}	/76	29 1519661 0	3 7058491 -0.0057(5)
_jana_atom_site_adp_d_1112	0.009	1	2.46	12	113 1519661 {-0.28 - 5.7}	/53	60 1519661 0	2 2108468 -0.0005(4)
_jana_atom_site_adp_d_1113	0.009	1	2.46	12	113 1519661 {-0.83 - 0.04}	/52	59 1519662 0	2 2108468 0.007(4)
_jana_atom_site_adp_d_1122	0.009	1	2.46	12	113 1519661 {-0.27 - 5.7}	/76	30 1519661 0	3 4002593 -0.00007(5)
_jana_atom_site_adp_d_1123	0.009	1	2.46	12	113 1519661 {-0.14 - 1.2}	/52	60 1519662 0	2 2108464 -0.0002(4)
_jana_atom_site_adp_d_1133	0.009	1	2.46	12	113 1519661 {-0.089 - 0.18}	/79	29 1519661 0	3 7058491 -0.0011(2)
_jana_atom_site_adp_d_1222	0.009	1	2.46	12	113 1519661 {-0.3 - 5.7}	/55	59 1519661 0	1 2108194 0.009(3)
_jana_atom_site_adp_d_1223	0.009	1	2.46	12	113 1519661 {-1.2 - 0.032}	/51	60 1519662 0	2 2108464 0.0002(3)
_jana_atom_site_adp_d_1233	0.009	1	2.46	12	113 1519661 {-0.33 - 0.48}	/51	59 1519661 0	2 2108464 -0.0002(3)
_jana_atom_site_adp_d_1333	0.009	1	2.46	12	113 1519661 {-0.088 - 1.3}	/43	70 1519661 0	2 2108468 0.04(2)
_jana_atom_site_adp_d_2222	0.009	1	2.46	12	113 1519661 {-8.4 - 11}	/73	22 1519661 0	3 7058491 -0.0057(5)
_jana_atom_site_adp_d_2223	0.009	1	2.46	12	113 1519661 {-2.6 - 0.83}	/49	62 1519662 0	2 2108468 0.0001(3)
_jana_atom_site_adp_d_2233	0.009	1	2.46	12	113 1519661 {-0.112 - 4.5}	/80	28 1519661 0	3 7058491 -0.0011(2)
_jana_atom_site_adp_d_2333	0.009	1	2.46	12	113 1519661 {-2.6 - 0.028}	/40	72 1519661 0	2 2108464 -0.0005(4)
_jana_atom_site_adp_d_3333	0.009	1	2.46	12	113 1519661 {-0.22 - 2}	/76	31 1519661 0	3 7058491 -0.0057(5)
_jana_atom_site_adp_d_label	0.009	1	2.46	12	113 1519661 {word}	/47	9 4002591 Gd1a	6 1519661 Li1	6 7244949 Ag2	6 7230806 I1	5 7700629 In1
_jana_atom_site_adp_d_type_symbol	0.009	1	2.46	12	113 1519661 {word}	/22	16 2108464 C	15 2021860 I	13 7244949 Ag	12 2108194 O	9 2021860 Pb	9 4002591 Gd	6 1519661 Li	5 7714692 Ge
_jana_atom_site_adp_e_11111	0.001	1	1.83	4	5 2021860 0	2 7714693 0.0025(3)	1 7244954 0.00113(5)	1 7225168 0.00009(2)	1 2108194 0.41(5)	1 2021860 0.0105(17)
_jana_atom_site_adp_e_11112	0.001	1	1.83	4	7 2021860 0	1 7244954 -0.00066(5)	1 7225168 0.0010(2)	1 2108194 0.20(3)	1 2021860 0.0024(9)
_jana_atom_site_adp_e_11113	0.001	1	1.83	4	8 2021860 0	1 7225168 -0.00014(11)	1 2021860 0.0285(16)	1 2021860 -0.0007(3)
_jana_atom_site_adp_e_11122	0.001	1	1.83	4	6 2021860 0	1 7244954 0.00059(5)	1 7225168 0.0057(15)	1 2108194 0.0019(5)	1 2108194 0.04(4)	1 2021860 -0.0006(7)
_jana_atom_site_adp_e_11123	0.001	1	1.83	4	6 2108194 0	1 7225168 -0.0015(7)	1 2021860 0.0106(11)	1 2021860 -0.012(4)	1 2021860 0.0011(8)	1 2021860 -0.0003(4)
_jana_atom_site_adp_e_11133	0.001	1	1.83	4	9 2021860 0	1 7225168 0.0006(5)	1 2021860 0.0015(3)
_jana_atom_site_adp_e_11222	0.001	1	1.83	4	7 2021860 0	1 7225168 0.031(14)	1 2108194 -0.04(5)	1 7244954 -0.00048(6)	1 2021860 -0.0006(7)
_jana_atom_site_adp_e_11223	0.001	1	1.83	4	9 2021860 0	1 7225168 -0.036(8)	1 2021860 -0.00007(15)
_jana_atom_site_adp_e_11233	0.001	1	1.83	4	9 2021860 0	1 7225168 0.025(5)	1 2021860 0.0004(3)
_jana_atom_site_adp_e_11333	0.001	1	1.83	4	8 2021860 0	1 7225168 0.006(4)	1 2021860 0.0010(5)	1 2021860 -0.00022(11)
_jana_atom_site_adp_e_12222	0.001	1	1.83	4	6 2021860 0	1 7225168 0.0(2)	1 2108194 -0.0042(18)	1 2108194 -0.21(6)	1 7244954 0.00052(9)	1 2021860 0.0024(9)
_jana_atom_site_adp_e_12223	0.001	1	1.83	4	6 2108194 0	1 7225168 -0.84(9)	1 2021860 0.012(4)	1 2021860 -0.0106(11)	1 2021860 -0.0011(8)	1 2021860 0.0003(4)
_jana_atom_site_adp_e_12233	0.001	1	1.83	4	9 2021860 0	1 7225168 0.61(6)	1 2021860 0.0004(3)
_jana_atom_site_adp_e_12333	0.001	1	1.83	4	10 2021860 0	1 7225168 -0.27(5)
_jana_atom_site_adp_e_13333	0.001	1	1.83	4	9 2021860 0	1 7225168 -0.05(6)	1 2021860 0.0005(3)
_jana_atom_site_adp_e_22222	0.001	1	1.83	4	6 2021860 0	1 7225168 -20(4)	1 7244954 -0.0008(2)	1 2108194 -0.013(4)	1 2108194 -0.41(5)	1 2021860 0.0105(17)
_jana_atom_site_adp_e_22223	0.001	1	1.83	4	8 2021860 0	1 7225168 -14.0(14)	1 2021860 -0.0285(16)	1 2021860 -0.0007(3)
_jana_atom_site_adp_e_22233	0.001	1	1.83	4	9 2021860 0	1 7225168 10.0(11)	1 2021860 0.0015(3)
_jana_atom_site_adp_e_22333	0.001	1	1.83	4	8 2021860 0	1 7225168 -8.1(9)	1 2021860 -0.0010(5)	1 2021860 -0.00022(11)
_jana_atom_site_adp_e_23333	0.001	1	1.83	4	9 2021860 0	1 7225168 3.9(8)	1 2021860 0.0005(3)
_jana_atom_site_adp_e_33333	0.001	1	1.83	4	9 2021860 0	1 7225168 6.4(10)	1 2021860 0.0011(4)
_jana_atom_site_adp_e_label	0.001	1	1.83	4	1 7714693 Ge1	1 7225168 Ox1	1 7244954 Ag2	1 2109072 Hf1	1 2108194 O2	1 7714693 Ga1	1 2021860 I2	1 2021860 I1_2	1 2108194 O1	1 2021860 I1_1	1 2021860 Pb1
_jana_atom_site_adp_e_type_symbol	0.001	1	1.83	4	3 2108194 O	3 2021860 I	1 7244954 Ag	1 7714693 Ge	1 2109072 Hf	1 7714693 Ga	1 2021860 Pb
_jana_atom_site_adp_f_111111	0.000	1	1.50	2	1 2109072 0.13(5)	1 2108194 -0.008(5)	1 2108194 0
_jana_atom_site_adp_f_111112	0.000	1	1.50	2	3 2108194 0
_jana_atom_site_adp_f_111113	0.000	1	1.50	2	3 2108194 0
_jana_atom_site_adp_f_111122	0.000	1	1.50	2	1 2109072 0.005(5)	1 2108194 -0.0019(13)	1 2108194 -0.07(3)
_jana_atom_site_adp_f_111123	0.000	1	1.50	2	1 2109072 -0.0012(6)	1 2108194 -0.0006(2)	1 2108194 0
_jana_atom_site_adp_f_111133	0.000	1	1.50	2	1 2109072 -0.007(8)	1 2108194 0	1 2108194 0.0010(4)
_jana_atom_site_adp_f_111222	0.000	1	1.50	2	2 2108194 0	1 2108194 -0.10(4)
_jana_atom_site_adp_f_111223	0.000	1	1.50	2	3 2108194 0
_jana_atom_site_adp_f_111233	0.000	1	1.50	2	2 2108194 0	1 2108194 0.00049(18)
_jana_atom_site_adp_f_111333	0.000	1	1.50	2	3 2108194 0
_jana_atom_site_adp_f_112222	0.000	1	1.50	2	1 2109072 0.018(8)	1 2108194 -0.0026(13)	1 2108194 -0.07(3)
_jana_atom_site_adp_f_112223	0.000	1	1.50	2	2 2108194 0	1 2109072 0.0000(3)
_jana_atom_site_adp_f_112233	0.000	1	1.50	2	1 2109072 0.0002(15)	1 2108194 0	1 2108194 0.00049(18)
_jana_atom_site_adp_f_112333	0.000	1	1.50	2	2 2108194 0	1 2109072 0.0000(4)
_jana_atom_site_adp_f_113333	0.000	1	1.50	2	2 2108194 0	1 2109072 0.003(8)
_jana_atom_site_adp_f_122222	0.000	1	1.50	2	3 2108194 0
_jana_atom_site_adp_f_122223	0.000	1	1.50	2	3 2108194 0
_jana_atom_site_adp_f_122233	0.000	1	1.50	2	2 2108194 0	1 2108194 0.00049(18)
_jana_atom_site_adp_f_122333	0.000	1	1.50	2	3 2108194 0
_jana_atom_site_adp_f_123333	0.000	1	1.50	2	3 2108194 0
_jana_atom_site_adp_f_133333	0.000	1	1.50	2	3 2108194 0
_jana_atom_site_adp_f_222222	0.000	1	1.50	2	2 2108194 0	1 2109072 0.08(6)
_jana_atom_site_adp_f_222223	0.000	1	1.50	2	2 2108194 0	1 2109072 0.045(5)
_jana_atom_site_adp_f_222233	0.000	1	1.50	2	1 2109072 0.004(4)	1 2108194 0	1 2108194 0.0010(4)
_jana_atom_site_adp_f_222333	0.000	1	1.50	2	2 2108194 0	1 2109072 0.0003(8)
_jana_atom_site_adp_f_223333	0.000	1	1.50	2	2 2108194 0	1 2109072 0.005(5)
_jana_atom_site_adp_f_233333	0.000	1	1.50	2	2 2108194 0	1 2109072 0.003(2)
_jana_atom_site_adp_f_333333	0.000	1	1.50	2	2 2108194 0	1 2109072 0.09(2)
_jana_atom_site_adp_f_label	0.000	1	1.50	2	1 2109072 Hf1	1 2108194 O2	1 2108194 O1
_jana_atom_site_adp_f_type_symbol	0.000	1	1.50	2	2 2108194 O	1 2109072 Hf
_jana_atom_site_crenel_ortho_func_c	0.004	1	3.43	6	57 2108691 0.000000	4 2310039 0.500000	4 2310040 0.250000	1 2310746 -0.105949	1 2310745 -0.105891	1 2310748 0.110398	1 2310745 0.110477	1 2310744 0.110521	1 2310746 0.110453	1 2310743 -0.105731	1 2310742 -0.105665	1 2310748 -0.106031	1 2310742 0.110601	1 2310744 -0.105816	1 2310743 0.110566	1 2310747 0.110424	1 2310747 -0.105974
_jana_atom_site_crenel_ortho_func_eps	0.004	1	3.43	6	77 2108691 0.950000	2 2310042 0.850000
_jana_atom_site_crenel_ortho_func_id	0.004	1	3.43	6	23 2108691 1	14 2310735 4	14 2310735 2	14 2310735 3	7 2310742 6	7 2310742 5
_jana_atom_site_crenel_ortho_func_w	0.004	1	3.43	6	28 2310735 0.250000	14 2310742 0.035714	7 2310742 0.214286	7 2310735 0.208333	7 2310742 0.142857	7 2310735 0.125000	2 2310042 0.363636	2 2310041 0.769232	2 2310040 0.375000	2 2310039 0.736842	1 2108691 0.500000
_jana_atom_site_displace_crenel_ortho_atom_site_label	0.004	30	50.45	60	312 2310039 Bi	252 2310735 O3	252 2310735 O2	210 2310735 O1	84 2310735 La1
_jana_atom_site_displace_crenel_ortho_axis	0.004	30	50.45	60	370 2310039 z	370 2310039 y	370 2310039 x
_jana_atom_site_displace_crenel_ortho_id	0.004	30	50.45	60	396 2310039 1	252 2310735 4	126 2310742 6	126 2310742 5	126 2310735 3	84 2310735 2
_jana_atom_site_displace_crenel_ortho_param_coeff	0.004	30	50.45	60	1110 2310039 {-0.0343 - 0.03829}	/564	269 2310039 0	8 2310039 -0.005(1)
_jana_atom_site_displace_crenel_ortho_param_order	0.004	30	50.45	60	192 2310039 2	192 2310039 1	150 2310039 3	150 2310039 4	129 2310039 5	129 2310039 6	24 2310039 7	24 2310039 8	24 2310039 9	24 2310039 10	18 2310039 11	18 2310039 12	12 2310039 14	12 2310039 13	6 2310042 16	6 2310042 15
_jana_atom_site_displace_legendre_atom_site_label	0.009	6	46.67	198	2100 2020662 {word}	/109	276 2021890 O1	240 2310038 O2	222 2108050 O3	132 2310788 Zn	96 2310039 Mo
_jana_atom_site_displace_legendre_axis	0.009	6	46.67	198	700 2020662 z	700 2020662 y	700 2020662 x
_jana_atom_site_displace_legendre_param_coeff	0.009	6	46.67	198	2100 2020662 {-1.34 - 1.24}
_jana_atom_site_displace_legendre_param_order	0.009	6	46.67	198	690 2020662 2	690 2020662 1	240 2020662 4	240 2020662 3	90 2020662 6	90 2020662 5	24 2310038 8	24 2310038 7	6 2310038 10	6 2310038 9
_jana_atom_site_displace_xharm_axis	0.001	12	44.00	60	44 2108550 z	44 2108550 y	44 2108550 x
_jana_atom_site_displace_xharm_param_coeff	0.001	12	44.00	60	132 2108550 {-0.0282 - 0.067}	/105	4 2109072 0
_jana_atom_site_displace_xharm_param_order	0.001	12	44.00	60	39 2108550 2	39 2108550 1	27 2108550 4	27 2108550 3
_jana_atom_site_displace_xharm_site_label	0.001	12	44.00	60	24 2108550 H2o6w	24 2108550 H1o6w	24 2108550 O6w	12 2109072 Pb1	12 2108550 O1b1	12 2108550 O1b2	12 2108551 O4s	12 2108550 O3s
_jana_atom_site_fourier_wave_vector_q1_coeff	0.030	1	4.55	40	714 1545111 {-1 - 40}	/42	204 1545111 1	128 1545111 2	71 1545111 3	41 1559957 4	33 2310031 5
_jana_atom_site_fourier_wave_vector_q2_coeff	0.003	2	7.33	10	49 1562777 1	30 1562777 0	22 1562778 2	21 1562777 -1	10 1562778 -2
_jana_atom_site_occ_fourier_absolute	0.005	1	3.93	14	106 1549598 {0 - 1}	/49	21 1559590 1	15 1549598 0.5	9 4002616 0.389	5 2311762 0.3166
_jana_atom_site_occ_fourier_absolute_site_label	0.005	1	3.93	14	106 1549598 {word}	/73	14 1549598 O3	5 1549598 Al2
_jana_atom_site_u_crenel_ortho_atom_site_label	0.003	12	18.00	24	252 2310735 La1
_jana_atom_site_u_crenel_ortho_id	0.003	12	18.00	24	252 2310735 1
_jana_atom_site_u_crenel_ortho_param_coeff	0.003	12	18.00	24	252 2310735 {-0.0011 - 0.00124}	/192	42 2310742 0	3 2310743 0.00018(9)
_jana_atom_site_u_crenel_ortho_param_order	0.003	12	18.00	24	84 2310735 2	84 2310735 1	42 2310742 4	42 2310742 3
_jana_atom_site_u_crenel_ortho_tens_elem	0.003	12	18.00	24	42 2310735 U23	42 2310735 U13	42 2310735 U12	42 2310735 U33	42 2310735 U22	42 2310735 U11
_jana_atom_site_u_legendre_atom_site_label	0.002	12	21.60	60	36 2310759 F1	36 2310759 F2	24 2021892 Sr2	12 4344883 Pd2	12 4344883 Pd1	12 2108691 B	12 2300698 Cl	12 2021892 O3b	12 4127883 Mn1	12 2021892 O2a'	12 2021892 O2a	12 2312152 Zn5	12 2021890 Sr
_jana_atom_site_u_legendre_param_coeff	0.002	12	21.60	60	216 2021890 {-0.046 - 0.108}	/125	69 2021890 0	12 2310761 0.0001	3 2310760 0.0002(4)
_jana_atom_site_u_legendre_param_order	0.002	12	21.60	60	102 2021890 2	102 2021890 1	6 2021892 4	6 2021892 3
_jana_atom_site_u_legendre_tens_elem	0.002	12	21.60	60	36 2021890 U23	36 2021890 U13	36 2021890 U12	36 2021890 U33	36 2021890 U22	36 2021890 U11
_jana_atom_site_u_xharm_atom_site_label	0.001	24	24.00	24	24 2109072 Pb1	24 2108550 O6w	12 2108551 O4s	12 2108550 O3s
_jana_atom_site_u_xharm_param_coeff	0.001	24	24.00	24	72 2108550 {-0.013 - 0.012}	/64	8 2109072 0	2 2108550 0.0002(12)
_jana_atom_site_u_xharm_param_order	0.001	24	24.00	24	30 2108550 2	30 2108550 1	6 2109072 4	6 2109072 3
_jana_atom_site_u_xharm_tens_elem	0.001	24	24.00	24	12 2108550 U23	12 2108550 U13	12 2108550 U12	12 2108550 U33	12 2108550 U22	12 2108550 U11
_jana_cell_commen_supercell_matrix_1_1	0.012	1	1.00	1	38 1559957 1	6 2310038 4	5 2107629 6	3 2021890 2	3 1566234 5	3 1562777 3	2 2310042 7	1 4134531 10
_jana_cell_commen_supercell_matrix_1_2	0.012	1	1.00	1	60 1559957 0	1 2021892 -2
_jana_cell_commen_supercell_matrix_1_3	0.012	1	1.00	1	49 1559957 0	8 2310039 -0.5	2 2310043 4	2 2310038 5
_jana_cell_commen_supercell_matrix_2_1	0.012	1	1.00	1	60 1559957 0	1 2021892 1
_jana_cell_commen_supercell_matrix_2_2	0.012	1	1.00	1	31 1566234 1	8 2310735 12	7 2310742 14	7 1559957 4	3 1562777 3	2 2021892 2	1 4134532 6	1 4134531 10	1 2311738 5
_jana_cell_commen_supercell_matrix_2_3	0.012	1	1.00	1	61 1559957 0
_jana_cell_commen_supercell_matrix_3_1	0.012	1	1.00	1	49 1559957 0	8 2310039 1	4 2310038 -3
_jana_cell_commen_supercell_matrix_3_2	0.012	1	1.00	1	61 1559957 0
_jana_cell_commen_supercell_matrix_3_3	0.012	1	1.00	1	43 1559957 1	8 2310039 1.5	2 4002590 2	2 2310043 7	2 2310038 8	2 2310031 17	2 7243995 3
_jana_cell_commen_t_section_1	0.012	1	1.00	1	42 1559957 0	7 2310742 0.018	2 2310042 0.011	2 2310043 0.006	2 2310038 -0.25	2 2310040 0.016	1 2311738 0.05	1 2310761 0.125	1 4331459 0.167	1 2020662 0.062
_jana_cell_commen_t_section_2	0.000	1	1.00	1	1 1562777 0
_jana_cell_twin_matrix_1_1	0.021	2	2.38	4	152 1513367 1	73 1513367 -1	6 4000813 0.5	4 1519942 0	3 2105810 -0.5	2 1515541 -0.6	2 1513523 -1.0001	2 1563181 0.3333	1 4131436 0.0737	1 7223083 1.0025	1 1566255 0.9987	1 1566324 -0.9981	1 1566261 1.0385	1 7109033 0.0034	1 1566324 1.0032	1 4331459 -1.0108	1 4338684 -0.2	1 4345557 -0.0011	1 4508403 1.0036
_jana_cell_twin_matrix_1_2	0.021	2	2.38	4	255 1513367 {-2.011 - 1.5}	/21	217 1513367 0	9 4120993 1
_jana_cell_twin_matrix_1_3	0.021	2	2.38	4	255 1513367 {-1.5 - 3}	/28	218 1513367 0	4 4000813 3
_jana_cell_twin_matrix_2_1	0.021	2	2.38	4	233 1513367 0	3 2105810 0.5	3 2105810 -0.5	2 1515541 -0.8	2 1563181 1	1 4331459 -0.0033	1 7223083 -0.0019	1 1513523 0.0004	1 1566324 0.0021	1 1566261 0.0836	1 1566324 -0.0159	1 1566255 -0.0235	1 1563181 -0.3333	1 4508403 -0.0395	1 1563181 0.6667	1 4345557 -0.9989	1 7109033 0.4966
_jana_cell_twin_matrix_2_2	0.021	2	2.38	4	138 1513367 1	93 1513367 -1	8 2105810 -0.5	2 1515541 0.6	1 1563181 -0.3333	1 1566324 -0.1278	1 4331459 -0.9988	1 7109033 0.0061	1 4120993 0	1 1513523 -0.9999	1 1566324 0.9667	1 1566264 -0.9989	1 7223083 -1.0026	1 1563181 0.3333	1 1566261 -1.0385	1 4335567 -0.541	1 4345557 0.0011	1 4508403 -0.9993
_jana_cell_twin_matrix_2_3	0.021	2	2.38	4	255 1513367 {-3 - 3}	/22	232 1513367 0	2 4000813 -3
_jana_cell_twin_matrix_3_1	0.021	2	2.38	4	255 1513367 {-2 - 2}	/26	223 1513367 0	4 4000813 0.1667
_jana_cell_twin_matrix_3_2	0.021	2	2.38	4	238 1513367 0	2 4000813 0.1667	2 4508403 0.0016	2 4000813 -0.1667	1 4335567 1.531	1 1566261 -0.0124	1 4330637 -0.9949	1 1563181 -0.6666	1 1566255 0.0021	1 1566264 -0.0031	1 1566324 -1.0175	1 1566324 -0.1463	1 4330637 0.9949	1 1563181 0.6666	1 4331459 0.0004
_jana_cell_twin_matrix_3_3	0.021	2	2.38	4	131 1513367 1	97 1513367 -1	7 1519942 0	4 4001799 -0.5	2 1563181 0.3333	1 1566255 0.9976	1 1566324 0.133	1 1566324 1.006	1 1566264 0.9986	1 4508403 -0.9991	1 7223083 -1.0029	1 1566261 -0.9989	1 1563181 -0.3333	1 1513523 1.0003	1 4338684 0.2	1 4001799 0.5	1 4131436 -0.0737	1 4331459 1.0067	1 4335567 -0.54
_jana_cell_twin_matrix_id	0.021	2	2.38	4	107 1513367 2	107 1513367 1	25 1519942 3	16 1519942 4
_jana_cell_twin_volume_fraction	0.021	2	2.38	4	255 1513367 {-0.04 - 1.04}	/216	18 4330475 0	10 1513367 0.5
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_journal_techeditor_notes	0.005	1	1.00	1	13 1529442  ?	6 2103501 	5 4063424                                                                                ⏎                                  ?             [...]
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_journal_year	99.884	1	1.00	1	519911 1000000 {1915 - 2025}	/110	28270 1512487 2014	27834 1501645 2012	27460 1517271 2015	26242 1508819 2013	25154 1529430 2016
_kl_archive_comment	0.000	1	1.00	1	1 4087351 ⏎ok
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_lanl_internal_coll_date	0.002	1	1.00	1	1 7129461 04/20/21	1 7127617 6/4/19	1 7129460 04/22/21	1 7127618 7/7/19	1 7127613 9/1/18	1 7127614 9/12/18	1 7127612 6/3/19	1 7127615 9/27/18	1 1569301 2/4/21	1 1569299 12/17/20
_lanl_internal_coll_frame_method	0.002	1	1.00	1	10 1569299 \w scans
_lanl_internal_coll_frame_time	0.002	1	1.00	1	1 7129460 3s	1 7127617 10s	1 7127615 20s	1 7127618 30s	1 7127614 25s	1 7127612 00s	1 7129461 1s	1 7127613 13s	1 1569301 60s	1 1569299 50s
_lanl_internal_coll_frame_width	0.002	1	1.00	1	9 1569301 0.5	1 1569299 1.0
_lanl_internal_coll_name	0.002	1	1.00	1	1 7129461 ms0602	1 7127615 dq0919	1 7127614 dq0907	1 7127613 dq0894	1 7129460 ms0608	1 7127612 apx2920	1 7127617 dq1025	1 1569301 ms0486	1 7127618 dq1027	1 1569299 ms0495
_lanl_internal_coll_type	0.002	1	1.00	1	10 1569299 custom
_lanl_internal_coll_user	0.002	1	1.00	1	10 1569299 CAPG
_lanl_internal_la-ur	0.001	1	1.00	1	3 7708502 LA-UR-19-30804
_lanl_internal_process_date	0.002	1	1.00	1	2 7127612 6/4/19	1 7129460 04/22/21	1 7129461 04/20/21	1 7127618 7/10/19	1 7127615 9/27/18	1 7127613 9/4/18	1 7127614 9/13/18	1 1569301 2/5/21	1 1569299 12/18/20
_lanl_internal_process_user	0.002	1	1.00	1	10 1569299 CAPG
_lanl_internal_refinement_date	0.002	1	1.00	1	2 7129460 04/27/21	2 7127612 6/5/19	1 7127618 7/12/19	1 7127615 9/28/18	1 7127614 9/13/18	1 7127613 9/4/18	1 1569301 2/6/21	1 1569299 2/24/21
_lanl_internal_refinement_user	0.002	1	1.00	1	10 1569299 CAPG
_lanl_internal_solution_date	0.002	1	1.00	1	2 7129460 04/27/21	1 7127617 6/5/19	1 7127615 9/28/18	1 7127613 9/4/18	1 7127618 7/11/19	1 7127612 6/4/19	1 7127614 9/13/18	1 1569301 2/5/21	1 1569299 12/18/20
_lanl_internal_solution_user	0.002	1	1.00	1	10 1569299 CAPG
_lanl_internal_validation_date	0.001	1	1.00	1	4 7127612 10/1/2020
_lanl_internal_validation_user	0.001	1	1.00	1	4 7127612 CAPG
_local_compound_number	0.000	1	1.00	1	1 7204493 compound 7
_local_crystal_method	0.000	1	1.00	1	1 7204493 slow evapouration
_local_crystal_solvent	0.000	1	1.00	1	1 7204493 acetonitrile
_local_gw_agreement_sow_number	0.000	1	1.00	1	1 7246537 GWR-SER-00009453 dated 17th December 2019
_local_gw_authors	0.000	1	1.00	1	1 7246537 Lynn McMillan and Hannah Straker
_local_gw_compound_number	0.000	1	1.00	1	1 7246537 GWP4202304
_local_gw_crystal_method	0.000	1	1.00	1	1 7246537 Evaporation
_local_gw_lnb_reference	0.000	1	1.00	1	1 7246537 4202304
_local_gw_project_name	0.000	1	1.00	1	1 7246537 GWP4202304 Crystal Structure Determination
_local_gw_quality_factor	0.000	1	1.00	1	1 7246537 1
_local_gw_submitting_chemist	0.000	1	1.00	1	1 7246537 Lynn McMillan
_local_gw_xrd_lnb_reference	0.000	1	1.00	1	1 7246537 4202304 cbd-4
_local_nu_authors	0.000	1	1.00	1	2 1559890 Dr. Amy A. Sarjeant
_local_nu_crystal_method	0.000	1	1.00	1	1 4028883 slow cooling	1 1559890 slow evaporation
_local_nu_crystal_solvent	0.000	1	1.00	1	1 4028883 heptanes	1 1559890 methanol, t-butyl methylester
_local_nu_labbook_chem	0.000	1	1.00	1	1 4028883 N1622-68-1	1 1559890 unknown
_local_nu_labbook_crystalization	0.000	1	1.00	1	1 4028883 N1622-68-1	1 1559890 none
_local_nu_labbook_xray	0.000	1	1.00	1	1 4028883 NUGSK01_030	1 1559890 NUTREV1_003
_local_nu_project_code	0.000	1	1.00	1	1 4028883 17403	1 1559890 none
_local_nu_project_name	0.000	1	1.00	1	2 1559890 unknown
_local_nu_quality_factor	0.000	1	1.00	1	2 1559890 2
_local_nu_refine_ls_disord_occ	0.000	1	1.00	1	1 4028883 n/a	1 1559890 n.a.
_local_nu_refine_ls_disord_u	0.000	1	1.00	1	1 4028883 n/a	1 1559890 n.a.
_local_nu_refine_ls_disord_xyz	0.000	1	1.00	1	1 4028883 n/a	1 1559890 n.a.
_local_nu_refine_ls_h_carbon_u	0.000	1	1.00	1	2 1559890 riding
_local_nu_refine_ls_h_carbon_xyz	0.000	1	1.00	1	2 1559890 riding
_local_nu_refine_ls_h_hetero_u	0.000	1	1.00	1	2 1559890 freely refined
_local_nu_refine_ls_h_hetero_xyz	0.000	1	1.00	1	2 1559890 freely refined
_local_nu_refine_ls_nonh_u	0.000	1	1.00	1	2 1559890 anisotropic
_local_nu_refine_ls_nonh_xyz	0.000	1	1.00	1	2 1559890 freely refined
_local_nunumber	0.000	1	1.00	1	1 4028883 GSK2794585A	1 1559890 DC-0068-027C
_local_phx_authors	0.000	1	1.00	1	1 7227481 Lucia Romero
_local_phx_crystal_method	0.000	1	1.00	1	1 7227481 As supplied
_local_phx_crystal_solvent	0.000	1	1.00	1	1 7227481 As supplied
_local_phx_labbook_chem	0.000	1	1.00	1	1 7227481 J06311
_local_phx_labbook_crystalization	0.000	1	1.00	1	1 7227481 1025
_local_phx_labbook_xray	0.000	1	1.00	1	1 7227481 P15012_1
_local_phx_project_code	0.000	1	1.00	1	1 7227481 P2587
_local_phx_project_name	0.000	1	1.00	1	1 7227481 Merck
_local_phx_quality_factor	0.000	1	1.00	1	1 7227481 1
_local_phx_refine_ls_disord_occ	0.000	1	1.00	1	1 7227481 No disorder
_local_phx_refine_ls_disord_u	0.000	1	1.00	1	1 7227481 No disorder
_local_phx_refine_ls_disord_xyz	0.000	1	1.00	1	1 7227481 No disorder
_local_phx_refine_ls_h_carbon_u	0.000	1	1.00	1	1 7227481 Appropriate multiple of U(eq) for bonded atom
_local_phx_refine_ls_h_carbon_xyz	0.000	1	1.00	1	1 7227481 Idealized positions riding on attached atoms
_local_phx_refine_ls_h_hetero_u	0.000	1	1.00	1	1 7227481 Isotropic
_local_phx_refine_ls_h_hetero_xyz	0.000	1	1.00	1	1 7227481 Freely refining
_local_phx_refine_ls_nonh_u	0.000	1	1.00	1	1 7227481 Anisotropic
_local_phx_refine_ls_nonh_xyz	0.000	1	1.00	1	1 7227481 Freely refining
_local_phx_site	0.000	1	1.00	1	1 7227481 Cambridge, UK
_local_phx_submitting_chemist	0.000	1	1.00	1	1 7227481 Rosa Maria Espinosa
_local_phxnumber	0.000	1	1.00	1	1 7227481 PCBM-C60
_local_rwg_checkcif_report	0.000	1	1.00	1	1 7057371 ⏎PLAT971_ALERT_2_B Check Calcd Residual Density 1.07A From Pt1 2.53 eA-3 ⏎⏎  RESPONSE:  This is due to some disorder, or twinnin[...]	1 7057369 ⏎PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2 Report ⏎⏎  RESPONSE:  Inside Detector rejection region or o[...]
_local_rwg_checkcif_response	0.000	1	1.00	1	1 7057370 ⏎PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.03242 Ang.⏎⏎  RESPONSE:  Due to the disorder of the crystal[...]
_local_xraynumber	0.001	1	1.00	1	1 7227481 PHX-15-012	1 7204493 X3789	1 4028883 31476	1 1559890 n1290
_loop	0.000	1	1.00	1	1 4088485 Comments⏎Due to presence of the five phenyls on ⏎the B1 and C1-C4 carbons of the molecule,⏎it was difficult to assign the positi[...]	1 4088484 Comments⏎The level G alerts PLAT343_ALERT_2_G for C4 and C5⏎(larger angles) seem to result from the ⏎coordination to P1 and subs[...]
_lot_number	0.000	1	1.00	1	1 4038429 ⏎RP7-H81735-006	1 4038428 ⏎RP7-H80584-086
_manchester_internal_archive_date	0.020	1	1.00	1	104 1552338 {word}	/63	11 4085243 07/08/14	7 7036089 24/04/2015	6 7045998 23/2/18	4 1568048 15/12/2020
_manchester_internal_archive_user	0.007	1	1.00	1	34 1558284 AW	2 1570788 FO	1 7127568 aw
_manchester_internal_coll_client	0.027	1	1.00	1	2 7122569 {line}	140 1552334 {word}	/50	18 4349354 FO/DPM	12 4085245 CAPG/DPM	11 1552334 CAPG	10 1560751 LTH	8 1573408 SCC	7 1568048 IV
_manchester_internal_coll_date	0.027	1	1.00	1	139 1552334 {word}	/125	5 4349356 05/03/2015
_manchester_internal_coll_frame_method	0.020	1	1.00	1	93 1552335 \w scans	3 4349359 \w and \p scans	3 1552336 \w & \f scans	2 7706893 \w	2 1552334 \w and \f scans	1 4349355 \w and \p scans'	1 7128796 \w &\f scans
_manchester_internal_coll_frame_time	0.020	1	1.00	1	4 4349355 {line}	82 1552335 {word}	19 1552334 {1.22 - 75}	/58	10 1568048 1s	7 1568050 15s	5 4349354 5s
_manchester_internal_coll_frame_width	0.020	1	1.00	1	79 1552338 1	13 1552335 0.5	6 4347963 0.8	2 7046251 0.9	2 4349359 0.7	2 1552334 1.0	1 7036094 1.00
_manchester_internal_coll_name	0.017	1	1.00	1	88 1552334 {word}	/84	3 7045998 adpm271
_manchester_internal_coll_type	0.020	1	1.00	1	105 1552334 custom
_manchester_internal_coll_user	0.022	1	1.00	1	2 7122569 {line}	114 1552334 {word}	/24	32 1552334 CAPG	28 1552338 FO	7 1568048 IV	6 7045998 JDL	5 7125175 MP
_manchester_internal_diff_code	0.011	1	1.00	1	55 1558284 {word}	/55	1 7704219 adpm586
_manchester_internal_process_date	0.027	1	1.00	1	140 1552334 {word}	/115	6 7045998 15/2/18
_manchester_internal_process_user	0.027	1	1.00	1	2 7122569 {line}	140 1552334 {word}	/21	41 1552334 CAPG	33 1552338 FO	15 1568047 BR	9 1573408 SCC	8 1560751 LTH	6 1570789 JJL
_manchester_internal_refinement_date	0.028	1	1.00	1	144 1552334 {word}	/113	6 7045998 17/2/18
_manchester_internal_refinement_user	0.028	1	1.00	1	2 7122569 {line}	142 1552334 {word}	/22	36 1552338 FO	34 1552334 CAPG	15 1568047 BR	9 4085246 CAPG/FO	8 1573409 SCC	7 1570789 JJL
_manchester_internal_solution_date	0.027	1	1.00	1	140 1552334 {word}	/117	6 7045998 16/2/18
_manchester_internal_solution_user	0.027	1	1.00	1	40 1552334 CAPG	35 1552338 FO	15 1568047 BR	9 1573408 SCC	6 1570789 JJL	6 1560751 LTH	4 7128795 VP	4 4085246 CAPG/FO	4 7126383 PE	4 1560752 LTH/AW	3 7128206 JB	2 7704215 FO/JJL	2 7127571 AW	2 1560749 MG	2 7122569 Markus Zegke	1 7125178 MP	1 7037880 AF	1 1558284 AW/JB	1 4085243 DPM
_manchester_internal_stl_name	0.004	1	1.00	1	1 1560755 DYLTH2	1 7127568 YLTH26	1 7122569 UMZ6	1 1560758 YLTH13	1 1560749 DYEZ1	1 1558284 THJB2	1 7122573 UMZ4	1 7127569 YLTH40	1 1560756 GDFO2	1 1560751 DYLTH1	1 7704670 THJO6	1 1560753 YLTH5	1 1560750 YEZ2	1 7128207 UJB16	1 1560752 YLTH14	1 1560757 DYLTH4	1 7127570 DYLTH9	1 7128206 UJB29	1 7128208 UJB32
_manchester_internal_stl_number	0.002	1	1.00	1	1 7122573 234	1 1560758 474	1 1560755 528	1 1560752 475	1 1560757 587	1 1560751 403	1 1560753 380	1 1560750 2	1 7122569 291	1 1560749 38
_manchester_internal_validation_date	0.025	1	1.00	1	129 1552338 {word}	/75	11 4085243 07/08/14	7 7036089 24/04/2015	6 7045998 23/2/18
_manchester_internal_validation_user	0.027	1	1.00	1	13 4085243 {line}	129 1552338 {word}	/21	30 1552338 FO	20 1568047 AW	13 7130987 GFSW	11 7036089 IVY	11 4347959 CAPG	11 4085243 Inigo J. Vitorica-Yrezabal	9 1573408 SCC	7 1570789 PJC
_manuscript_number	0.000	1	1.00	1	1 4075936 tom050358
_maud_proc_ls_minimize_quantity	0.000	1	1.00	1	1 1101019 WgtSS
_maud_sg_centering_type	0.000	1	1.00	1	1 7706030 P
_md-l_hkl_checksum	0.000	1	1.00	1	1 1549670 37504
_md-l_hkl_file	0.000	1	1.00	1	1 1549670 ⏎  -1   0   0    0.10    0.01⏎  -1   0   0    0.06    0.01⏎  -2   0   0   31.37    0.48⏎  -2   0   0   31.15    0.50⏎  -3   0   [...]
_md-l_res_checksum	0.000	1	1.00	1	1 1549670 81045
_md-l_res_file	0.000	1	1.00	1	1 1549670 ⏎ ⏎    MD-L.res created by SHELXL-2014/7⏎ ⏎ ⏎TITL    MD-L in P2(1)/n⏎CELL 0.71073  10.3695   6.0922  11.4055  90.000  98.355  90[...]
_meas_2theta_range_max	0.000	1	1.00	1	1 4303341 60.02
_meas_2theta_range_min	0.000	1	1.00	1	1 4303341 3.0
_measurement_device_type	0.000	1	1.00	1	1 7206170 Bruker Smart Apex CCD area detector	1 7203001 Bruker Smart Aepex CCD area detector
_measurement_temperature	0.000	1	1.00	1	1 7249354 100(2)	1 1568618 150
_montpellier_compound_description	0.001	1	1.00	1	1 7104402 PDA-H-Co-BF4 2:1	1 7104403 PDA-OH-Zn-Tf 2:1	1 7104400 PDA-H-Fe-BF4 2:1	1 7104399 PDA-OMe-Zn-Tf 2:1	1 7104401 PDA-mF-Zn-Tf 2:1	1 7104398 PDA-pF-Zn-Tf 2:1
_montpellier_diffrn_reflns_class_av_i/ui	0.012	10	10.00	10	600 1518540 {0.4 - 156.01}
_montpellier_diffrn_reflns_class_completeness_shell	0.012	10	10.29	14	669 1502224 {0 - 100}	/142	428 1502224 100.0	17 1549094 99.7
_montpellier_diffrn_reflns_class_cumul_completeness	0.012	10	10.29	14	669 1502224 {0 - 100}	/250	50 1518542 100.00	25 1518540 99.95
_montpellier_diffrn_reflns_class_d_res_high	0.012	10	10.29	14	669 1502224 {0.61 - 100}	/129	65 1502224 100.0	21 1518540 0.86
_montpellier_diffrn_reflns_class_d_res_low	0.012	10	10.29	14	669 1502224 {0.58 - 10}	/136	27 1518541 0.73
_montpellier_diffrn_reflns_class_number	0.012	10	10.29	14	65 1502224 3	65 1502224 5	65 1502224 2	65 1502224 4	65 1502224 6	65 1502224 7	65 1502224 8	65 1502224 1	65 1502224 9	60 1518540 0	5 1502224 13	5 1502224 10	5 1502224 11	5 1502224 12	4 1502224 14
_montpellier_diffrn_reflns_class_redundancy	0.012	10	10.00	10	600 1518540 {1.1 - 23.9}	/85	27 1518540 1.3
_montpellier_publication_code	0.001	1	1.00	1	1 7104403 22Zn2+	1 7104402 12Co2+	1 7104401 42Zn2+	1 7104400 12Fe2+	1 7104399 52Zn2+	1 7104398 32Zn2+
_montpellier_reflns_completeness_maxres	0.012	1	1.00	1	65 1502224 {75.17 - 99.97}	/63	2 1502224 99.8
_montpellier_reflns_maxres	0.013	1	1.00	1	67 1502224 {0.58 - 1.19}	/26	20 1518541 0.73	9 1549096 0.76	5 1518542 0.66	3 1555077 0.79
_montpellier_reflns_redundancy_maxres	0.012	1	1.00	1	60 1518540 {1.54 - 14.71}	/54	3 1549096 3.09	2 1549102 3.28
_montpellier_structure_analysis_code	0.001	1	1.00	1	1 7104402 vdlee29	1 7104403 vdlee46	1 7104401 flo39	1 7104400 flo6	1 7104399 flo1	1 7104398 bar1
_ms	0.000	1	1.00	1	1 7055350 0.038
_nottingham_internal_archive_date	0.038	1	1.00	1	199 1507933 {word}	/122	10 4519018 17/02/2021	7 7226989 4/10/2016
_nottingham_internal_coll_client	0.070	1	1.00	1	362 1507933 {word}	/116	12 7032737 TB/DLK
_nottingham_internal_coll_date	0.068	1	1.00	1	352 1507933 {word}	/300	4 1568076 09/05/2022
_nottingham_internal_coll_frame_method	0.069	1	1.00	1	165 1513249 \w scans	90 1518408 omega scans	52 1507933 \w	27 4037160 ofand \w scans	9 1568074 fine \w scans	6 4026523 omega	2 1507935 \w SCANS	2 7032737 \w and \f	1 7109907 \w 	1 7155057 \f and \w scans	1 1572320 0.01	1 4026918 \w and \p scans	1 4025870 \w & \F scans	1 4085416 \w and \f scans	1 4026625 \w AND \f SCANS
_nottingham_internal_coll_frame_time	0.068	1	1.00	1	250 1507933 {line}	13 1507935 {word}	93 1513248 {0.2 - 200}	/181	9 1568074 0.2
_nottingham_internal_coll_frame_width	0.069	1	1.00	1	65 1507933 {line}	296 1513248 {0.01 - 100}	/25	85 1513451 1.0000	75 1548132 1.00	37 1513248 0.3	28 1518407 1	21 1513249 2.0000	20 7047989 in, 1.00	16 1557263 0.50
_nottingham_internal_coll_instrument	0.034	1	1.00	1	50 1548132 GVA, PL13110002	49 1557080 GVB, PL13110001	23 1557263 XtalLAB PRO, A00000876	18 1557262 SN, XDA 017-09	18 1540563 SN, XDA 017/09	10 1568074 i19-EH1	3 7229518 EH1, I19, DLS	2 7155891 SMART APEX	1 7239882 APEX	1 7155890 SuperNova	1 7242233 DLS I19
_nottingham_internal_coll_location	0.057	1	1.00	1	270 1513248 NOTTS	20 1518407 DLS	5 7029270 SOTON	3 7032740 NOTT
_nottingham_internal_coll_name	0.070	1	1.00	1	364 1507933 {word}	/361	2 4028084 PERAPB
_nottingham_internal_coll_number	0.070	1	1.00	1	362 1507933 {8359 - 19661}
_nottingham_internal_coll_type	0.069	1	1.00	1	292 1513249 custom	24 1507934 sphere	23 1507933 hemisphere	8 1518408 CUSTOM	4 1507935 SPHERE	3 7108246 hemi	2 4081277 hemishpere	1 7032747 hemisphare	1 4333535 HEMISPHERE	1 4117231 Diamond	1 7035828 HEMI
_nottingham_internal_coll_user	0.070	1	1.00	1	4 7029270 {line}	359 1507933 {word}	/68	68 1519409 pczwl	51 1513249 WL	31 1518408 pczspa	13 7032737 TB
_nottingham_internal_ncs_number	0.001	1	1.00	1	1 7239881 2012NCS0008	1 7116398 2011ncs0496	1 7029271 2012ncs0010	1 7029270 2012ncs0369
_nottingham_internal_process_date	0.068	1	1.00	1	354 1507933 {word}	/299	4 7121619 07/11/2016
_nottingham_internal_process_user	0.070	1	1.00	1	4 7029270 {line}	358 1507933 {word}	/70	62 1519409 pczwl	56 1507933 WL	35 1518408 pczspa	12 7032737 TB
_nottingham_internal_refinement_date	0.066	1	1.00	1	342 1507933 {word}	/278	6 7229516 5/11/2015
_nottingham_internal_refinement_user	0.069	1	1.00	1	4 7047992 {line}	353 1507933 {word}	/87	61 1519409 pczwl	34 1513248 WL	33 1518408 pczspa	15 7032737 TB
_nottingham_internal_self_archive_date	0.017	1	1.00	1	88 1540562 {word}	/62	10 4519018 16/02/2021	3 7121097 07/09/2017
_nottingham_internal_self_validation_date	0.019	1	1.00	1	98 1540562 {word}	/65	10 4519018 16/02/2021	5 4121632 14/02/2014	4 7121096 07/09/2017
_nottingham_internal_self_validation_user	0.019	1	1.00	1	2 7058482 {line}	97 1518408 {word}	/31	12 1571567 pczntc	9 7705994 pcxav1	9 4519018 pcxch6	7 7226990 pczfp/pczwl	6 4121632 DMK	6 7121096 pcxrn3	4 7242235 pcxjh6
_nottingham_internal_solution_date	0.065	1	1.00	1	338 1507933 {word}	/293	4 7032737 21/12/2012
_nottingham_internal_solution_user	0.069	1	1.00	1	5 7029270 {line}	354 1507933 {word}	/74	55 1519409 pczwl	37 1507934 WL	34 1518408 pczspa	15 7032737 TB
_nottingham_internal_validation_date	0.053	1	1.00	1	277 1507933 {word}	1 1557952 {2019 - 2019}	/176	9 4519018 17/02/2021
_nottingham_internal_validation_user	0.055	1	1.00	1	107 1519409 pczwl	55 1557080 pczspa	43 1507933 WL	40 4026523 AJB	22 1507934 wl	9 7122563 AW	2 7133037 26/04/2023	2 4517607 pczajb	1 7236244 AEOC/AJB	1 7122562 Aw	1 7058482 JPT/AJB	1 1572320 pczpsa
_number_in_cell	0.000	4	4.00	4	1 4341173 92.00	1 4341173 176.00	1 4341173 5.02	1 4341173 22.98
_ole	0.000	1	1.00	1	1 7231198 x2_submission_special_instructions
_olex2_computing_structure_refinement_long	0.054	1	1.00	1	267 1515377 ShelXL (Sheldrick, 2008)	8 1516153 SHELXL-97 (Sheldrick, 2008)	3 4089671 ShelXL-1997 (Sheldrick, 2008)	2 7035109 SHELXL-97 (Sheldrick, 1997)	1 4035714 ShelXL (Sheldrick, 2015)
_olex2_computing_structure_solution_long	0.029	1	1.00	1	129 1516608 ShelXS (Sheldrick, 2008)	10 1516153 SHELXS-97 (Sheldrick, 2008)	6 1533376 ShelXS-1997 (Sheldrick, 2008)	3 7035109 SHELXS-97 (Sheldrick, 1997)	3 4123305 ShelXD (Sheldrick, 2008)
_olex2_date_sample_completion	0.018	1	1.00	1	95 1546004 {word}	/91	2 7247018 2021-05-07
_olex2_date_sample_data_collection	0.815	1	1.00	1	11 1551161 {line}	4132 1520007 {word}	99 1542536 {1.09269e+09 - 1.5694e+09}
_olex2_date_sample_submission	0.234	1	1.00	1	11 1542291 {line}	1174 1520614 {word}	32 1547172 {1.09235e+09 - 4.25459e+09}	/898	8 1543711 2015-10-09
_olex2_diffrn_ambient_temperature_device	0.297	1	1.00	1	1518 1517904 {line}	25 1550139 {word}	5 1558098 {123 - 293}	/38	1102 1517904 Oxford Cryosystems	128 1557028 Oxford Cryostream 800	111 1546083 Oxford Cryosystems Cryostream 700+	61 1561832 Oxford Cryosystems Cryostream 800
_olex2_exptl_crystal_mounting_method	0.785	1	1.00	1	64 1550723 {text}	3637 1517666 {line}	379 1519853 {word}	6 1572701 {1 - 293}
_olex2_refine_details	0.014	1	1.00	1	73 1568588 {text}	/73	1 1569752 ⏎Refinement using NoSpherA2, an implementation of⏎NOn-SPHERical Atom-form-factors in Olex2.⏎Please cite:⏎F. Kleemiss et al. Chem[...]
_olex2_refinement_description	11.122	1	1.00	1	57887 1511854 {text}	3 4030309 {line}	2 1546102 {word}
_olex2_submission_original_sample_id	0.622	1	1.00	1	333 1519692 {line}	2849 1517816 {word}	54 1559734 {1 - 160311}
_olex2_submission_special_instructions	10.117	1	1.00	1	52645 1517177 No special instructions were received	3 4515944 No special instructions were received <<THE END>>	3 1554113 No special instructions were received END	1 7708748 ⏎'No special instructions were received'	1 8106694 No special instructions were received CCDC: 1537301	1 7702969 ⏎   1  0.000  0.000  0.000       513    146 	1 7702178 ACTA	1 8106549 No special instructions were received CCDC:1504886	1 8106508 No special instructions were received 	1 8107264 No special instructions were received :	1 1552563 No special instructions were received PROBLEM: Large Average Ueq of Residue Including P1 0.206 Check RESPONSE: The atoms flaggin[...]	1 1542332 No special instructions were received (===END
_olex_hkl_mask_file	0.000	1	1.00	1	1 7238864 ⏎   0   0   6  334.73    0.08⏎   0   0  12  392.72   15.47⏎   0   0  18   81.63    0.89⏎   0   0  24    1.60    0.06⏎   0   0  3[...]
_olex_mask_details	0.000	1	1.00	1	1 1513671 ⏎Total solvent accessible volume / cell = 1238.7 Ang^3 [19.7%]⏎Total electron count / cell = 86.9⏎⏎gridding: (200,108,48)⏎Void #[...]
_original_cell_volume	0.000	1	1.00	1	1 3000419 99.137643
_oslims_operator_name	0.002	1	1.00	1	10 4038345 Dr A Batsanov
_oslims_operator_uuid	0.002	1	1.00	1	10 4038345 642c0cab-15e1-4db6-aabf-d1e3f44b6814
_oslims_submitter_name	0.002	1	1.00	1	10 4038345 Mr Michele Ruggeri
_oslims_submitter_uuid	0.002	1	1.00	1	10 4038345 1a56f251-525c-414f-9d37-3e740585b168
_oxdiff_diffrn_reflns_filtered	0.012	1	1.00	1	60 1558358 {40 - 154857}	/59	2 7245559 3777
_oxdiff_exptl_absorpt_empirical_details	3.602	1	1.00	1	18709 1542556 {text}	41 1550884 {line}	/26	15699 1542692 ⏎Empirical correction (ABSPACK) includes:⏎- Absorption correction using spherical harmonics⏎- Frame scaling	2324 1545320 ⏎Empirical correction (ABSPACK) includes:⏎- Absorption correction using spherical harmonics⏎- Frame scaling⏎- Detector area scal[...]	368 1544632 ⏎Empirical correction (ABSPACK) includes:⏎- Absorption correction using spherical harmonics⏎- Frame scaling⏎- Detector area scal[...]
_oxdiff_exptl_absorpt_empirical_full_max	3.380	1	1.00	1	17591 1542556 {1 - 1100.52}
_oxdiff_exptl_absorpt_empirical_full_min	3.380	1	1.00	1	3 4515945 {line}	17588 1542556 {0.04 - 1}	/867	55 1558125 0.802
_oxdiff_exptl_absorpt_spherical_max	0.002	1	1.00	1	1 7710958 0.575	1 7125856 0.833	1 4515002 0.484	1 7231632 0.142	1 4128938 0.216	1 7124462 0.661	1 4002997 0.134	1 1558102 0.943	1 1558100 0.910	1 1545320 0.026	1 7716511 0.126	1 1545319 0.083
_oxdiff_exptl_absorpt_spherical_min	0.002	1	1.00	1	1 7231632 0.053	1 7716511 0.079	1 7710958 0.559	1 7125856 0.831	1 7124462 0.637	1 4515002 0.477	1 4128938 0.179	1 4002997 0.092	1 1558102 0.943	1 1558100 0.910	1 1545320 0.008	1 1545319 0.056
_oxdiff_twin_integration_method	0.076	1	1.00	1	394 1543057 simultaneous
_oxdiff_twin_items	0.073	1	1.00	1	352 1543057 2	21 1551545 3	9 1567860 4
_oxdiff_twin_reflns_isolated	0.075	2	2.11	4	824 1543057 {0 - 162746}	/693	120 1543057 0	2 7244452 6732
_oxdiff_twin_reflns_overlapped	0.075	2	2.11	4	824 1543057 {190 - 287500}
_oxford_atom_site_label	0.001	1	1.43	4	3 2311722 C100	2 1502224 F100	1 7048826 H8	1 7019333 F500	1 4125255 F300	1 4125255 F200	1 4125255 F400
_oxford_atom_site_special_azimuth	0.001	1	1.75	4	1 7019333 0.9000	1 7048826 0.6336	1 4125255 -0.4918	1 4125255 0.5490	1 4125255 0.4239	1 4125255 -0.5801	1 1502224 0.320(3)
_oxford_atom_site_special_declination	0.001	1	1.75	4	1 7019333 -0.9000	1 4125255 0.1902	1 7048826 -1.2769	1 4125255 -0.2712	1 4125255 0.1444	1 4125255 -0.2558	1 1502224 1.334(2)
_oxford_atom_site_special_shape	0.002	1	1.36	4	12 1502224 Annulus	3 2311722 Sphere
_oxford_atom_site_special_size	0.001	1	1.43	4	1 7019333 1.302(9)	1 4125255 1.279(15)	1 4125255 1.36(2)	1 7048826 1.0183	1 4125255 1.334(14)	1 2311729 1.63(4)	1 2311723 1.59(3)	1 4125255 1.346(17)	1 2311722 1.55(2)	1 1502224 1.230(3)
_oxford_atom_site_special_uiso	0.001	1	1.43	4	1 7048826 0.042(5)	1 7019333 0.096(4)	1 4125255 0.062(5)	1 4125255 0.080(6)	1 4125255 0.068(5)	1 2311729 0.16(4)	1 2311723 0.12(3)	1 4125255 0.086(9)	1 2311722 0.103(19)	1 1502224 0.0894(11)
_oxford_bijvoet_difference	0.017	1	1.00	1	86 1548860 {-0.1 - 0.61}	/81	5 1561134 0.	2 4034420 -0.010(5)
_oxford_diffrn_Wilson_B_factor	0.956	1	1.00	1	1 4125259 {word}	4974 1501650 {-2.42 - 14.74}	/490	1600 1502003 0.00	30 1503476 2.01
_oxford_diffrn_Wilson_scale	0.956	1	1.00	1	1 4125259 {word}	4976 1501650 {0 - 70080.2}
_oxford_hooft_y	0.017	1	1.00	1	86 1548860 {-0.145 - 0.7}	/80	5 1561134 0.	2 1550414 0.03(3)
_oxford_refine_ls_r_factor_all	0.016	1	1.00	1	83 1559304 {0.021 - 0.2496}	/81	2 7060533 0.0486
_oxford_refine_ls_r_factor_gt	0.000	1	1.00	1	1 7709383 0.0285	1 7706910 0.0325
_oxford_refine_ls_r_factor_ref	0.835	1	1.00	1	4345 1501650 {0.0114 - 0.3193}
_oxford_refine_ls_scale	0.965	1	1.00	1	5023 1501650 {0.006 - 38}
_oxford_refine_ls_wr_factor_all	0.016	1	1.00	1	83 1559304 {0.0358 - 0.5572}	/82	2 1564511 0.0829
_oxford_refine_ls_wr_factor_gt	0.000	1	1.00	1	1 7709383 0.0285	1 7706910 0.0310
_oxford_refine_reflns_threshold_expression	0.026	1	1.00	1	115 1560188 I>-3.0\s(I)	16 1567655 I>-10.0\s(I)	6 7128162 I>2.0\s(I)
_oxford_refine_reflns_threshold_expression_ref	0.049	1	1.00	1	154 1549887 I>-3.0\s(I)	76 1548860 I>-10.0\s(I)	13 1552212 I>3.0\s(I)	8 1558185 I>2.0\s(I)	1 4132993 I>1.0\s(I)	1 7704206 I>-2.5\s(I)	1 4034612 I>-2.0\s(I)	1 4003451 I>0.5\s(I)	1 7046602 I>0.0\s(I)
_oxford_refined_flack_x	0.015	1	1.00	1	76 1548860 {-0.3 - 0.9}	/73	2 1565175 0.013(16)
_oxford_refln_omitted_flag	0.135	1	9.02	157	6340 1512194 x
_oxford_refln_omitted_index_h	0.135	1	9.02	157	6340 1512194 {-54 - 42}	/67	869 1512195 0	735 1512195 1	548 1512196 2	511 1512195 -1	426 1512195 -2	410 1512196 3	351 1512195 -3	292 1512194 4
_oxford_refln_omitted_index_k	0.135	1	9.02	157	6340 1512194 {-21 - 50}	/60	875 1512194 1	855 1512194 0	680 1512196 2	583 1512195 3	458 1512196 4	333 1514851 5	291 1514151 6
_oxford_refln_omitted_index_l	0.135	1	9.02	157	6340 1512194 {-49 - 46}	/67	931 1512196 1	902 1512196 2	644 1512195 4	634 1512194 0	617 1512195 3	396 1514154 6	364 1512195 5	271 1512195 8
_oxford_reflns_number_all	0.835	1	1.00	1	4345 1501650 {18 - 80695}
_oxford_reflns_number_gt	0.000	1	1.00	1	1 7709383 10508	1 7706910 7711
_oxford_reflns_threshold_expression	0.000	1	1.00	1	2 7706910 I>2.0\s(I)
_oxford_reflns_threshold_expression_ref	0.772	1	1.00	1	4018 1501650 {word}	/28	1389 1501925 I>-3.0\s(I)	1233 1501650 I>-10.0\s(I)	622 1503477 I>3.0\s(I)	409 1502003 I>2.0\s(I)	210 1507837 I>0.0\s(I)	96 1515295 I>2.5\s(I)
_oxford_structure_analysis_title	0.575	1	1.00	1	1 7207733 {text}	2124 1501931 {line}	647 1501925 {word}	219 1502867 {1 - 220109}
_oxford_twin_element_scale_factors	0.043	1	2.09	4	3 4310120 {word}	468 1504240 {0 - 1.07}	/446	9 1504399 0.500
_pd_ambient_temperature	0.000	1	1.00	1	1 4002217 298
_pd_block_diffractogram_id	0.108	1	1.33	6	1 7203770 {text}	4 4325887 {line}	739 1502702 {word}	8 1518873 {1 - 5}	/568	5 2300247 2009-09-03T13:24|G25904_913_AL_ICEIX_H_01|Fortes|HRPD
_pd_block_id	0.245	1	1.00	1	6 1502690 {text}	24 4115657 {line}	1246 1000023 {word}
_pd_calc_intensity_net	0.056	398	10813.05	49576	10 7245605 {word}	3135774 1508527 {-38.74 - 6.43534e+06}
_pd_calc_intensity_total	0.129	805	6299.18	49575	4226752 1101016 {-83.0316 - 9.04134e+06}
_pd_calc_method	0.255	1	1.00	1	1277 1100000 Rietveld Refinement	28 1520107 Rietveld refinement	16 1546043    Rietveld Refinement	1 4001242 Rietveld	1 1566975 Fit to the pair distribution function	1 8102912 Full-profile refinement	1 1500040  Rietveld Refinement
_pd_calib_2theta_offset	0.001	1	1.00	1	3 8106054 0.0
_pd_calib_2theta_offset'	0.000	1	1.00	1	1 4335253 0.0004(37)	1 1563006 0.0071(4)
_pd_calibration_special_details	0.001	1	1.00	1	6 3500043  ?
_pd_char_atten_coef_mu_calc	0.004	1	1.00	1	7 4001786 2.561	3 7233626 0.008	2 1519662 0.048	2 1519661 0.058	1 7233627 0.009	1 4002660 0.098	1 4002658 0.100	1 4002659 0.103	1 1561480 0.0178
_pd_char_atten_coef_mu_obs	0.000	1	1.00	1	1 2017953 9.445
_pd_char_color	0.000	1	1.00	1	1 4311498 brown	1 4311497 green
_pd_char_colour	0.405	1	1.00	1	258 1512558 {text}	149 1515826 {line}	1699 1500024 {word}	/133	728 1500024 white	250 1512558 ⏎colourless	149 1502712 black	117 1550439 colourless	96 1515966 yellow
_pd_char_particle_morphology	0.120	1	1.00	1	3 2104734 {text}	230 1515932 {line}	393 1507134 {word}	/90	139 1516456 powder	84 1548356 plate-like	41 1560572 fine powder	40 1545537 no specific habit	36 1546928 Block	23 1569277 irregular
_pd_instr	0.000	1	1.00	1	1 4000911  'X'Pert Philips; Bragg-Brentano'
_pd_instr_2theta_monochr_pre	0.002	1	1.00	1	6 1519661 155	4 7233626 135	3 4002658 111.7
_pd_instr_beam_size_ax	0.003	1	1.00	1	6 1519661 100	4 7233626 50	3 4002658 90	1 1566975 700
_pd_instr_beam_size_eq	0.002	1	1.00	1	6 1519661 25	4 7233626 20	1 1566975 150
_pd_instr_cons_illum_flag	0.002	1	1.00	1	12 1563400 no
_pd_instr_dist_anal/detc	0.000	1	1.00	1	1 2311330 141.5
_pd_instr_dist_mono/spec	0.009	1	1.00	1	34 1560794 130	6 1519661 5000	5 2017768 230	3 4002658 2500
_pd_instr_dist_spec/anal	0.001	1	1.00	1	2 2022527 1000	1 2242824 240
_pd_instr_dist_spec/detc	0.043	1	1.00	1	1 1563627 {line}	2 4347865 {word}	219 1519661 {1 - 2200}	/21	70 1571098 800	36 1546928 600	28 2108650 965	24 1560794 220	19 1548977 2200	12 2018270 173	6 1519661 1120
_pd_instr_dist_src/mono	0.010	1	1.00	1	39 1560794 260	6 1519661 17500	4 7233626 3000	3 4002658 11000
_pd_instr_dist_src/spec	0.033	1	1.00	1	70 1571098 12800	36 1546928 12600	28 2108650 95000	19 1548977 40000	6 2242824 240	4 7202540 100	4 2300700 60000	2 4347865 6000	2 2242822 141.5	1 7233629 240.00	1 7201829 95000.	1 2108839 250
_pd_instr_divg_eq_spec/detc	0.000	1	1.00	1	1 7233629 0.5
_pd_instr_divg_eq_src/spec	0.000	1	1.00	1	1 7233629 0.5
_pd_instr_geometry	0.011	1	1.00	1	23 1550389 Bragg-Brentano	19 1519661 Debye-Scherrer	12 4000157 32 detector neutron diffractometer with vertical focusing	1 7240753 Bragg?Brentano
_pd_instr_location	0.444	1	1.00	1	522 1502712 {text}	1787 1501685 {line}	3 1505696 {word}	/242	1374 1501685  ?	60 2108160 ISIS Neutron Facility, Rutherford Appleton Laboratory
_pd_instr_monochr_post_spec	0.002	1	1.00	1	7 1563400 curved graphite	1 7233629 Ni filter
_pd_instr_monochr_pre_spec	0.003	1	1.00	1	6 1519661 Ge 551	4 7233626 Ge 335	3 4002658 Sapphire filter, Ge (511)	1 7233629 none	1 1561481 Ni filter
_pd_instr_radiation_probe	0.002	1	1.00	1	7 1552083 x-ray	4 4115456 neutron	1 4327588 X-ray
_pd_instr_slit_ax_mono/spec	0.001	1	1.00	1	4 7233626 2985
_pd_instr_slit_ax_src/spec	0.000	1	1.00	1	1 7233629 6.60
_pd_instr_slit_eq_mono/spec	0.001	1	1.00	1	4 7233626 500
_pd_instr_slit_eq_src/spec	0.000	1	1.00	1	1 7233629 1.52
_pd_instr_soller_eq_mono/spec	0.001	1	1.00	1	3 4002658 0.66667
_pd_instr_soller_eq_spec/detc	0.003	1	1.00	1	9 1519661 0.16667	4 7233626 0.083333	1 7233629 2.29
_pd_instr_soller_eq_src/mono	0.001	1	1.00	1	4 7233626 0.166667	3 4002658 0.30000
_pd_instr_soller_eq_src/spec	0.000	1	1.00	1	1 7233629 2.29
_pd_instr_source_size_ax	0.000	1	1.00	1	1 7233629 12.0
_pd_instr_source_size_eq	0.000	1	1.00	1	1 7233629 0.4
_pd_meas_2theta_corrected	0.001	2991	9315.25	11999	37261 4129050 {2.00029 - 69.9848}
_pd_meas_2theta_fixed	0.042	1	1.00	1	19 1548977 {word}	198 1546928 {35 - 168.56}	/23	106 1546928 90	36 2108650 168.33	16 1548977 10-70	11 2021821 90.00	9 4336775 168.3300
_pd_meas_2theta_range_inc	0.607	1	1.00	1	3160 1100000 {-1 - 70.037}	/414	492 1507134 0.02	266 1502751 0.01	211 1101016 0.05	136 1506832 0.005
_pd_meas_2theta_range_max	0.639	1	1.00	1	3328 1100000 {0 - 205294}
_pd_meas_2theta_range_min	0.639	1	1.00	1	3328 1100000 {-22 - 31367}	/814	230 1512558 5	110 1540575 10
_pd_meas_2theta_scan	0.027	71	8480.11	49575	1195695 1517954 {0.002 - 162.497}
_pd_meas_angle_2theta	0.000	9138	9138.00	9138	9138 7063553 {6.2 - 90.4425}
_pd_meas_counts_container	0.000	1	1.00	1	1 1566975 capillary
_pd_meas_counts_total	0.056	1140	5305.18	23000	1559723 1501685 {-331 - 667123}
_pd_meas_d_range_max	0.000	1	1.00	1	1 4327589 8.5
_pd_meas_d_range_min	0.000	1	1.00	1	1 4327589 0.3
_pd_meas_datetime_initiated	0.001	1	1.00	1	1 2108695 6/21/2018 10:34:26 AM	1 2108694 6/21/2018 10:02:36 AM	1 2108693 9/5/2018 3:29:38 PM	1 2108692 9/5/2018 10:06:54 AM
_pd_meas_info_author_name	0.001	1	1.00	1	3 8106054 SH	2 4300180 Elisabeth Irran	1 4320809 Julius Schneider
_pd_meas_intensity_total	0.051	960	13653.24	58165	3604456 1101016 {-1 - 2.90778e+06}
_pd_meas_number_of_points	0.551	1	1.00	1	2867 1100051 {0 - 343521}
_pd_meas_point_id	0.000	71	71.00	71	71 4335253 {1 - 71}
_pd_meas_scan_method	0.385	1	1.00	1	16 1548310 {line}	1983 1500040 {word}	3 1515826 {0.01 - 0.01}	/24	1224 1502702 step	351 1500040 cont	140 1543367 fixed	106 1546928 Time-of-flight	97 1548977 tof
_pd_meas_special_details	0.003	1	1.00	1	12 4000157 ⏎32 He-3 detectors at 5 degree intervals with a 13 degree scan range covering⏎ 2Theta from 3 to 167 degrees	1 3500054   ?	1 3500014  Sum of 3 measurements 20 min each (total 60 min),⏎Number of measurement points 20001. Step size (2-Theta) 0.005
_pd_meas_step_count_time	0.001	1	1.00	1	3 8106054 5400	1 7204517 35	1 7204516 30
_pd_meas_time_of_flight	0.010	2368	4842.70	14012	261506 2021821 {1000 - 127647}
_pd_meas_wavelength	0.001	1	1.00	1	1 4344045 0.70822(1)	1 7220629 0.61965(1)	1 4123493 0.99990(1)	1 4123492 0.77492(1)	1 4123491 0.77465(1)	1 4002013 0.99822
_pd_peak_2theta_centroid	0.002	8	134.22	242	1208 1562446 {5.889 - 119.327}
_pd_peak_calc_intensity_net	0.000	57	57.00	57	57 6000257 {0.1 - 1000}	/56	2 6000257 14.65
_pd_peak_d_spacing	0.002	8	126.50	242	1265 1562446 {0.79864 - 7.598}
_pd_peak_id	0.002	8	120.75	197	779 2108692 {word}	187 7709408 {1 - 165}	/362	6 2108692 PK5
_pd_peak_intensity	0.000	22	93.50	165	8 7709408 {word}	179 7709408 {0 - 3.21323}	/178	8 7709408 -
_pd_peak_pk_height	0.001	8	129.83	197	779 2108692 {0 - 11558}	/438	40 2108692 0.0	33 2108692 0.1
_pd_peak_pk_intensity	0.001	178	186.75	197	747 2108692 {0.0002 - 3949.5}
_pd_peak_width_2theta	0.002	8	490.73	1785	5398 2108692 {0.0524 - 1.8048}
_pd_phase_block_id	0.016	1	1.89	12	160 1562810 {word}	1 1100000 {1 - 1}	/135	4 4336914 2013-08-27_phase_1
_pd_phase_id	0.010	1	2.06	12	49 1562810 1	33 1562977 2	6 2104734 3	3 2104734 4	2 2104734 11	2 2104734 12	2 2104734 5	2 2104734 6	2 2104734 7	2 2104734 8	2 2104734 9	2 2104734 10	1 1100000 PHASE	1 1101019 Pt	1 1101018 PHASE_1	1 4334297 Ca4GaNbO8
_pd_phase_mass_%	0.010	1	2.10	12	105 1562810 {0.04 - 100}	/81	6 1562810 100.0	3 2104734 100
_pd_phase_name	0.309	1	1.01	12	18 1502139 {text}	777 1502688 {line}	817 1000023 {word}	19 1561368 {1 - 600}
_pd_prep_conditions	0.001	1	1.00	1	2 7202514 Heated at 100K/hour to 873.⏎Held for 14 hours. Furnace cooled.	1 7015325 at argone atmosphere	1 4341306  ammonolysis of amourphous tantalum oxide, kept at temperature for one hour,⏎unmonitored cooling to ambient temperature	1 2104943 quenched sample	1 1563130 ⏎high temperature modification made from a stoichiometric mixture of MnO⏎and V2O5 at 1223 K under a flowing Ar atmosphere and qu[...]	1 1563129 ⏎made from a stoichiometric mixture of MnO⏎and V2O5 at 1073 K under a flowing Ar atmosphere
_pd_prep_cool_rate	0.014	1	1.00	1	17 2016475 0	13 2300457 1	6 7119154 0.0	5 4517375 6	5 4342128 1 K per min	4 2300382 180	3 4508394 none	3 1562614 20	3 2104394 700	3 1562613 100	2 2104905 30000	2 2242532 30	2 1563539 5	1 4329330 10000	1 2224050 5 K/min	1 4000425 furnace cooling	1 7234194 300	1 1561592 quenching	1 7102029 360
_pd_prep_pressure	0.063	1	1.00	1	2 2227782 {line}	4 4001476 {word}	322 1505484 {0 - 4.08e+07}	/48	123 1515831 101	49 1505484 100	32 1560787 101.3	28 7241824 100.0(1)	25 2104978 101.325	6 7119154 10000
_pd_prep_temperature	0.114	1	1.00	1	3 4000262 {line}	590 1505484 {25 - 1873}	/100	131 1505484 298	90 1514629 293	34 2106010 1473	28 1542840 298(2)
_pd_proc_2theta_corrected	0.067	398	10485.31	49576	3680343 1508527 {0 - 1844.9}
_pd_proc_2theta_fixed	0.001	1	1.00	1	2 2105446 0.15-105.83	1 7119578 0.01-79.29
_pd_proc_2theta_range_inc	0.514	1	1.00	1	2674 1100000 {-1 - 14.869}	/363	316 1507134 0.02	246 1502751 0.01	187 1101016 0.05	139 1506832 0.005	89 1518873 0.017
_pd_proc_2theta_range_max	0.540	1	1.00	1	2810 1100000 {-0.04 - 199.974}
_pd_proc_2theta_range_min	0.539	1	1.00	1	2808 1100000 {-22.1155 - 25.0084}
_pd_proc_d_range_max	0.000	1	1.00	1	1 4327589 3.2
_pd_proc_d_range_min	0.000	1	1.00	1	1 4327589 0.5
_pd_proc_d_spacing	0.019	864	6237.19	44570	10 7245605 {word}	617472 1559616 {0.218331 - 1945}
_pd_proc_info_author_name	0.000	1	1.00	1	1 1101054 Luca Lutterotti	1 1101019 Mag por Jesus
_pd_proc_info_data_reduction	0.049	1	1.00	1	145 1519661 {text}	29 2017368 {line}	79 1505484 {word}	/31	96 1546928 ⏎Custom ISIS software	35 1561892 binning	28 1505484 none	24 2108650 Incident-beam normalisation and instrumental efficiency correction	12 4000157 ⏎ Data from the 32 detector banks were converted to a pseudo-single⏎  detector format using 2-point linear interpolation, after⏎[...]
_pd_proc_info_datetime	0.171	1	1.00	1	8 1100000 {line}	883 1101016 {word}	/873	3 4121995 2014-01-24T11:36:20
_pd_proc_info_excluded_regions	0.261	1	1.23	14	233 1520107 {text}	1180 1501685 {line}	224 1505484 {word}	26 1561459 {0 - 4}	/504	514 1501685  ?	185 1505484 none	43 2108160 ⏎?⏎
_pd_proc_intensity_bgk_calc	0.001	2800	4699.60	5249	23498 2108692 {49.1028 - 2681.48}
_pd_proc_intensity_bkg_calc	0.109	56	6226.98	49575	3524472 1101016 {-8.46718e+08 - 1.32369e+06}
_pd_proc_intensity_bkg_fix	0.000	71	71.00	71	71 4335253 {-369 - 244}	/65	2 4335253 181(7)
_pd_proc_intensity_net	0.056	398	10813.05	49576	3135784 1508527 {-2907 - 6.44646e+06}
_pd_proc_intensity_total	0.027	1250	7067.55	30001	982389 1517476 {0 - 9.04787e+06}
_pd_proc_ls_background_function	0.498	1	1.00	10	1185 1101016 {text}	1321 1500024 {line}	96 1516729 {word}
_pd_proc_ls_extract_fhkl	0.000	1	1.00	1	1 1101019 end of iteration
_pd_proc_ls_extract_int	0.000	1	1.00	1	1 1101019 end of iteration
_pd_proc_ls_extract_pos	0.000	1	1.00	1	1 1101019 end of iteration
_pd_proc_ls_fhkl_comp	0.000	1	1.00	1	1 1101019 end of iteration
_pd_proc_ls_peak_cutoff	0.168	1	1.02	4	890 1101016 {0 - 10.76}	/29	359 1501685 0.00100	138 1101016 0.00500	101 1507917 0.01000	73 1501696 0.00050	49 1517466 0.00010	43 1562613 0.00200
_pd_proc_ls_pref_orient_corr	0.431	1	1.00	2	893 1502712 {text}	781 1502702 {line}	566 1500024 {word}	7 4334335 {-0.2691 - 100}	/456	518 1500024 none	506 1502702  ?	94 1548552 March & Dollase
_pd_proc_ls_prof_R_factor	0.783	1	1.00	1	4077 1100117 {-8.488 - 19.6585}
_pd_proc_ls_prof_bragg_r_factor	0.000	1	1.00	1	1 4519350 0.0872	1 4519349 0.0735
_pd_proc_ls_prof_chi-squared	0.000	1	1.00	1	1 7713918 8.6274
_pd_proc_ls_prof_chi2	0.129	1	1.00	1	674 1100167 {0.0024 - 18000}
_pd_proc_ls_prof_cr_factor	0.129	1	1.00	1	670 1100167 {0.01 - 83.2089}
_pd_proc_ls_prof_cwr_expected	0.127	1	1.00	1	661 1100167 {0.015269 - 311.306}
_pd_proc_ls_prof_cwr_factor	0.129	1	1.00	1	671 1100167 {0.013 - 94.4214}
_pd_proc_ls_prof_echi-squared	0.000	1	1.00	1	1 7713918 8.9659
_pd_proc_ls_prof_echi2	0.128	1	1.00	1	666 1100167 {0.0025 - 8778.44}
_pd_proc_ls_prof_r_bragg	0.001	1	1.00	1	1 8101136 0.04844	1 8101135 0.03291	1 8101055 0.08406
_pd_proc_ls_prof_r_expected	0.015	1	1.00	1	77 1520107 {0.01804 - 6.373}	/75	2 1546928 2.26234356
_pd_proc_ls_prof_r_factor_on_f	0.001	1	1.00	1	1 8101616 0.0203	1 8101615 0.0126	1 8101549 0.0050	1 8101300 0.0193	1 8101617 0.0150	1 8100802 0.0140	1 8100801 0.0121
_pd_proc_ls_prof_r_factor_on_i	0.002	1	1.00	1	1 8103040 0.031	1 8103039 0.022	1 8101616 0.0382	1 8101615 0.0248	1 8101549 0.0122	1 8100802 0.0278	1 8101617 0.0333	1 8101300 0.0314	1 8100801 0.0259	1 4327589 .0235	1 8103041 0.028	1 4327588 .089
_pd_proc_ls_prof_r_factor_on_p	0.001	1	1.00	1	1 1572969 0.0785	1 1572968 0.0819	1 1572967 0.1257	1 1572966 0.1215
_pd_proc_ls_prof_r_wp_dash_factor	0.001	1	1.00	1	1 1545262 0.13632	1 1545260 0.15339	1 1545261 0.15761	1 1545258 0.10951	1 1545259 0.14669	1 1545257 0.09705
_pd_proc_ls_prof_r_wp_factor	0.001	1	1.00	1	1 1545262 0.03289	1 1545261 0.03566	1 1545260 0.03131	1 1545258 0.01615	1 1545259 0.01073	1 1545257 0.02144
_pd_proc_ls_prof_rb_factor	0.000	1	1.00	1	1 4310396 0.080
_pd_proc_ls_prof_rf_factor	0.000	1	1.00	1	1 4310396 0.079
_pd_proc_ls_prof_wR_expected	0.705	1	1.00	1	1 4504974 {text}	3670 1100117 {0 - 659.997}
_pd_proc_ls_prof_wR_factor	0.815	1	1.00	1	1 1567181 {word}	4243 1100117 {0 - 314}
_pd_proc_ls_profile_function	0.557	1	1.01	4	1243 1101016 {text}	521 1505484 {line}	1147 1500024 {word}	4 7040580 {5 - 7}	/700	537 1508527 Pseudo-Voigt	262 1512558 PearsonVII	181 1500024 pseudo-Voigt	112 1515962 fundamental parameters approach
_pd_proc_ls_proof_r_factor	0.000	1	1.00	1	1 2300704 0.0580
_pd_proc_ls_proof_wr_factor	0.000	1	1.00	1	1 2300704 0.0733
_pd_proc_ls_special_details	0.002	1	1.00	1	7 3500043  ?	1 3500014 Atom sites was calculated as an average of ⏎jana2006 (RF% = 3.32, Rw% = 3.45, GOF = 1.05, Rp% = 2.57, Rwp% = 3.37) and ⏎GSAS (RF[...]
_pd_proc_ls_strain_comp	0.000	1	1.00	1	1 1101019 end of iteration
_pd_proc_ls_texture_comp	0.000	1	1.00	1	1 1101019 end of iteration
_pd_proc_ls_theoretical_weight	0.000	1	1.00	1	1 1101019 false
_pd_proc_ls_weight	0.171	439	7914.29	49576	7035800 1101016 {-88.7831 - 1.35481e+08}
_pd_proc_ls_weight_scheme	0.000	1	1.00	1	1 1101019 sqrt
_pd_proc_number_of_points	0.202	1	1.00	1	1052 1101016 {0 - 67691}	/400	64 1544327 4000	50 1517466 3296
_pd_proc_point_id	0.069	439	10176.26	49576	10 7245605 {word}	3673619 1508527 {1 - 49576}
_pd_proc_title	0.000	1	1.00	1	1 1101019 PTCF1
_pd_proc_wavelenght_2	0.000	1	1.00	1	1 4335951 1.54439
_pd_proc_wavelength	0.258	1	17.44	21943	2 4074980 {line}	23439 1100167 {0.138452 - 2.52277}
_pd_proc_wavelength_1	0.000	1	1.00	1	1 4335951 1.54056
_pd_refln.d_spacing	0.000	731	731.00	731	731 2108428 {2.68649 - 19.8989}
_pd_refln_d_spacing	0.002	84	266.00	769	3192 1560770 {0.604 - 14.041}
_pd_refln_i100_meas	0.000	24	24.00	24	24 4340937 {0 - 100}
_pd_refln_peak_id	0.001	24	168.83	242	771 2108692 {word}	242 1562446 {1 - 242}	/439	5 2108692 PK43
_pd_refln_phase_id	0.005	11	562.00	2775	11931 1546048 1	1516 1546048 2	735 4345406 4	363 1560770 0	43 4345406 3	24 4340937 PH01
_pd_refln_wavelength_id	0.022	24	818.42	3379	47683 1501685 1	47254 1501685 2
_pd_spec_description	0.001	1	1.00	1	3 2300706 fibrous, fine powder, light green	1 2300709 fibrous, fine powder, green	1 2300705 fibrous, fine powder, white	1 2108647 ⏎sample made by solid state reaction followed by short-time melting
_pd_spec_mount_mode	0.381	1	1.00	1	1156 1500040 transmission	788 1500024 reflection	15 1563195 Transmission	14 1563379 Reflection	8 4002907 resflection	1 7104640 flat sheet	1 4133571 transmisson	1 2021759 reflection, \q-\q geometry
_pd_spec_mounting	0.460	1	1.00	1	460 1500040 {text}	1840 1501685 {line}	96 1516384 {word}	/308	860 1501685  ?	106 1546928 TiZr Capsule
_pd_spec_orientation	0.007	1	1.00	1	28 1519661 vertical	6 1561481 horizontal
_pd_spec_preparation	0.002	1	1.00	1	4 7233626 grinding in an agate mortar	1 7245558 ⏎The synthesized crystals were washed by DMF and dried at 10-2 Torr and 120 C. ⏎The treatment removed the free DMF and also a pa[...]	1 7201079 gently ground	1 2104735 ⏎Ball milled followed by wet micronizing in ethanol. Sample crudely ⏎mixed with roughly 5wt% silicon standard (not quantitative)[...]	1 2104734 ⏎Ball milled followed by wet micronizing in ethanol. Sample ⏎crudely mixed with roughly 5wt% silicon⏎ standard (not quantitative[...]
_pd_spec_shape	0.280	1	1.00	1	1 1563567 {text}	38 1563379 {line}	1420 1500024 {word}	/21	855 1502702 cylinder	478 1500024 flat_sheet	54 1515831 irregular
_pd_spec_size_axial	0.158	1	1.00	1	24 1548977 {line}	2 4000724 {word}	796 1500040 {0.01 - 70}	/55	135 1507134 10	123 1515962 15	116 1560787 20	48 1543495 12	42 1518798 8	42 2019203 18	31 1516456 25
_pd_spec_size_equat	0.151	1	1.00	1	1 4074980 {line}	2 4000724 {word}	784 1500040 {0.001 - 50}	/53	120 1543367 0.5	79 1518798 1	69 1515962 20	65 1514629 10	65 1543051 0.7	33 2017368 0.3
_pd_spec_size_thick	0.117	1	1.00	1	25 1506832 {line}	2 4000724 {word}	581 1500040 {0 - 40}	/44	138 1518798 1	83 1514629 0.5	57 1548356 0.2	47 1543051 0.7	46 1500040 0.1	24 2104475 10
_plat015_alert_5_a	0.001	1	1.00	1	3 4338446 ⏎PROBLEM: No _shelx_hkl_file record in SHELXL20xy CIF ⏎RESPONSE: The new SHELX package (2011 and after) includes⏎the hkl file in[...]
_plat018_alert_1_b	0.000	1	1.00	1	1 7220755 ⏎Problem: _diffrn_measured_fraction_theta_max .NE. _full ! Check     ⏎Response: Due to severe radiation damage two scans, includ[...]
_plat019_alert_1_b	0.000	1	1.00	1	1 4344603 ⏎PROBLEM: diffrn_measured_fraction_theta_full/_max < 1.0⏎RESPONSE:  This error is the result the crystal weakly ⏎diffracting.	1 4130349 ⏎PROBLEM: diffrn_measured_fraction_theta_full/_max < 1.0⏎RESPONSE: The crystal diffracted weakly at high resolution ⏎although th[...]
_plat026_alert_3_b	0.000	1	1.00	1	1 4132257 ⏎Problem: ALERT: Ratio Observed / Unique Reflections (too) Low ..         32 %⏎⏎Response: Due to severe radiation damage the ful[...]
_plat027_alert_3_a	0.000	1	1.00	1	1 4125599 ⏎Problem:  _diffrn_reflns_theta_full (too) Low ............ 23.20 Degree⏎Response: Due to disorder the single crystal was weakly[...]
_plat028_alert_3_b	0.000	1	1.00	1	1 4344603 ⏎PROBLEM: diffrn_measured_fraction_theta_max 0.888⏎RESPONSE:  This error is the result the crystal weakly ⏎diffracting.
_plat029_alert_3_a	0.001	1	1.00	1	1 7030119 ⏎PROBLEM: diffrn measured fraction theta full Low ....... 0.88⏎⏎RESPONSE: This is due to the limitations of the instrument avail[...]	1 4132257 ⏎Problem: ALERT: _diffrn_measured_fraction_theta_full value Low .  0.739 Note⏎⏎Response: Due to severe radiation damage the full[...]	1 7014902 ⏎PROBLEM: diffrn measured fraction theta full Low ....... 0.91⏎⏎RESPONSE: This is due to the limitations of the instrument avail[...]	1 4088631 ⏎PROBLEM: Low data completeness at high theta angles (93.4%)⏎RESPONSE: Despite several attempts a strong decay of the scattering[...]
_plat029_alert_3_b	0.000	1	1.00	1	1 4110738 ⏎PROBLEM: _diffrn_measured_fraction_theta_full Low .......       0.96 ⏎RESPONSE: See _publ_section_exptl_refinement.
_plat043_alert_1_a	0.001	1	1.00	1	1 4338448 ⏎PROBLEM: Calculated and Reported Mol. Weight Differ by⏎RESPONSE: These two alerts are a direct result from the previous alert. [...]	1 4125656 ⏎Problem:  Calculated and Reported Mol. Weight Differ by .. 174.23 Check⏎Response: Solvent content in the large 1-D voids was ex[...]	1 4120480 ⏎Problem: Calculated and Reported Mol. Weight Differ by ..     934.18 Check⏎Response: Solvent was too diffuse to model and there[...]
_plat043_alert_1_b	0.000	1	1.00	1	1 1547994 ⏎Problem:  Calculated and Reported Mol. Weight Differ by .. 54.93 Check⏎Response: H2O molecules were refined without H-atoms, H-[...]	1 1547993 ⏎Problem:  Calculated and Reported Mol. Weight Differ by .. 219.71 Check⏎Response: H2O molecules were refined without H-atoms, H[...]
_plat049_alert_1_b	0.000	1	1.00	1	1 4125656 ⏎Problem:  Calculated Density less than 1.0 gcm-3 ......... 0.9392 Check⏎Response: Solvent content in the large 1-D voids was ex[...]
_plat051_alert_1_a	0.000	1	1.00	1	1 7118344 ⏎PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0⏎RESPONSE: see the answer for the chemw03 alert 2A	1 4120480 ⏎Problem: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      83.80 % ⏎Response: Solvent was too diffuse to model and therefor[...]
_plat051_alert_1_b	0.000	1	1.00	1	1 4129763 ⏎PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by 7.38%⏎RESPONSE: Same reason as the one for CHEMW03_ALERT_2_A 
_plat094_alert_2_c	0.000	1	1.00	1	1 1508132 ⏎PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.53⏎RESPONSE: This can be attributed to the slight disorder.
_plat112_alert_2_b	0.000	1	1.00	1	1 7014902 ⏎PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... Y⏎⏎RESPONSE: Checked platon addsymm no spacegroup⏎or symmetry change [...]
_plat201_alert_2_a	0.001	1	1.00	1	2 4338446 ⏎PROBLEM: Isotropic non-H Atoms in Main Residue(s)⏎RESPONSE: This is a common alert in polyoxotungstate ⏎crystallography, and sh[...]	1 1518451 ⏎Problem: Isotropic non-H Atoms in Main Residue(s) .......         44 Report        ⏎Response: Single crystal sample of FmocFF w[...]
_plat201_alert_2_b	0.000	1	1.00	1	1 1547995 ⏎Problem: Isotropic non-H Atoms in Main Residue(s) ....... 4 Report⏎Response: One of the cage vertices was disordered over two p[...]
_plat230_alert_2_b	0.000	1	1.00	1	1 7060309 ⏎PROBLEM: Hirshfeld Test Diff for    S1       --O1       .       10.1 s.u. ⏎RESPONSE: There is likely some rotational disorder i[...]
_plat231_alert_4_b	0.000	1	1.00	1	1 1508134 ⏎PROBLEM: Hirshfeld Test (Solvent)   S1     --  O2      ..      10.57 su,⏎RESPONSE: This can be attributed to the slight disorde[...]
_plat231_alert_4_c	0.000	1	1.00	1	1 1508134 ⏎PROBLEM: Hirshfeld Test (Solvent)   S1     --  O1      ..       6.89 su⏎RESPONSE: This can be attributed to the slight disorder[...]
_plat234_alert_4_a	0.000	1	1.00	1	1 7118344 ⏎PROBLEM: Large Hirshfeld Difference C2     --  C3⏎RESPONSE: RIGU restraints were applied to atoms in the disordered⏎ligand. Sev[...]
_plat234_alert_4_b	0.000	1	1.00	1	1 7118344 ⏎PROBLEM: Large Hirshfeld Difference ⏎RESPONSE: RIGU restraints were applied to atoms in the disordered⏎ligand. Several of the a[...]
_plat234_alert_4_c	0.000	1	1.00	1	1 1508134 ⏎PROBLEM: Large Hirshfeld Difference C31    --  C32     ..       0.18 Ang.⏎         Large Hirshfeld Difference S1    --  C36    [...]
_plat241	0.000	1	1.00	1	1 7701257 ⏎PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of   Cu2 Check⏎RESPONSE: Because of the poor data caused by the crystal qu[...]
_plat242	0.000	1	1.00	1	1 7701257 ⏎PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of    O5 Check⏎RESPONSE: Because of the vibration of Cu2 atom, its neighbor[...]	1 7058889 ⏎PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of   C39 Check⏎RESPONSE: The alert comes from the vibration of tertbutyl gr[...]
_plat244_alert_4_c	0.000	1	1.00	1	1 1508139 ⏎PROBLEM: Low 'Solvent' Ueq as Compared to Neighbors of S2,⏎RESPONSE: This can be attributed to the slight disorder of anion.	1 1508134 ⏎PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of          S1⏎         Low   'Solvent' Ueq as Compared to Neighbors of  [...]
_plat250_alert_2_c	0.000	1	1.00	1	1 1508139 ⏎PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....   2.16,⏎RESPONSE: This can be attributed to the slight disorder of an[...]	1 1508134 ⏎PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.46⏎RESPONSE: This can be attributed to the slight disorder of[...]
_plat306_alert_2_a	0.000	1	1.00	1	1 7052973 ⏎PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?)⏎RESPONSE: H-atom not calculated.
_plat306_alert_2_b	0.001	1	1.00	1	3 1547993 ⏎Problem: Isolated Oxygen Atom (H-atoms Missing ?)⏎Response: It was not possible to accurately locate H-atoms for the H2O⏎molecu[...]
_plat340_alert_3_b	0.001	1	1.00	1	1 7220754 ⏎Problem: Low Bond Precision on C-C Bonds ............... 0.0212 Ang.⏎Response: Low bond precision is related to quality of the [...]	1 4132257 ⏎Problem: ALERT: Low Bond Precision on  C-C Bonds ...............    0.01503 Ang.  ⏎⏎Response: Due to the poor resolition and qu[...]	1 1547995 ⏎Problem: LLow Bond Precision on C-C Bonds ............... 0.0115 Ang.⏎Response: Disorder in the crystal structure resulted in l[...]	1 1547994 ⏎Problem: Low Bond Precision on C-C Bonds ............... 0.01002 Ang.⏎Response: At 293 K disorder in the crystal structure resu[...]
_plat340_alert_3_c	0.000	1	1.00	1	1 4110738 ⏎PROBLEM: Low Bond Precision on C-C bonds (x 1000) Ang ...          7       ⏎RESPONSE: See _publ_section_exptl_refinement.
_plat341_alert_3_b	0.000	1	1.00	1	1 7118344 ⏎PROBLEM: Low Bond Precision on  C-C Bonds⏎RESPONSE: This alert is generated due to disorder in the structure.
_plat342	0.000	1	1.00	1	1 7058889 ⏎PROBLEM: Low Bond Precison on C-C Bonds      0.0311 Ang.⏎RESPONSE: The alert is generated because of the moderate data⏎quality [...]
_plat342_alert_3_c	0.000	1	1.00	1	1 1508134 ⏎PROBLEM: Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9⏎RESPONSE: This can be attributed to the slight disorder of[...]
_plat410_alert_2_a	0.000	1	1.00	1	1 7038427 ⏎PROBLEM: Short Intra H...H Contact  H52    ..  H56   ...  1.31 Ang.⏎RESPONSE: No chemically meaningful explanation, results fro[...]	1 4120080 ⏎Problem: Short Intra H...H Contact  H9B..H13D..1.71 Ang.⏎         Short Intra H...H Contact  H16D..H35A..1.79 Ang⏎Response: All[...]
_plat410_alert_2_b	0.000	1	1.00	1	1 4125658 ⏎Problem:  Short Intra H...H Contact H15 .. H13C .. 1.88 Ang.⏎Response: H-atoms were therefore placed in estimated positions and[...]	1 4125599 ⏎Problem:  Short Intra H...H Contact H24 .. H48C .. 1.81 Ang.⏎Response: In the crystal structure the ethyl groups of EtP5 were d[...]
_plat413_alert_2_a	0.000	1	1.00	1	1 4125599 ⏎Problem:  Short Inter XH3 .. XHn H36A .. H49A .. 1.83 Ang.⏎Response: In the crystal structure the ethyl groups of EtP5 were dis[...]	1 4120480 ⏎Problem: Short Inter XH3 .. XHn     H10    ..  H27E    ..       1.81 Ang. ⏎Response: Hydrogen atoms were placed in geometricall[...]
_plat413_alert_2_b	0.000	1	1.00	1	1 1508138 ⏎PROBLEM:  Short Inter XH3 .. XHn     H27C..  H28C  2.06 Ang⏎RESPONSE: This can be contributted to the congested structure	1 1508133 ⏎PROBLEM: Short Inter XH3 .. XHn     H17B   ..  H32A    ..       1.99 Ang.⏎RESPONSE: This can be attributed to the congested str[...]
_plat413_alert_2_c	0.000	1	1.00	1	1 1508133 ⏎PROBLEM: Short Inter XH3 .. XHn     H6A    ..  H26B    ..       2.10 Ang.⏎         Short Inter XH3 .. XHn     H27B   ..  H31A  [...]
_plat420_alert_2_b	0.000	1	1.00	1	1 4124758 ⏎H-atom is pointed directly towards center of phenyl ring.  No other suitable D-H acceptor was found.
_plat430_alert_2_b	0.000	1	1.00	1	2 1547993 ⏎Problem: Short Inter D...A Contact  ⏎Response: Hydrogen bonding interactions between H2O molecules and (SO4)2- ⏎anions resulted[...]
_plat432_alert_2_a	0.000	1	1.00	1	1 1508134 ⏎PROBLEM: Short Inter X...Y Contact  Te1    ..  O3      ..       2.90 Ang.⏎RESPONSE: This can be attributed to the short contact[...]
_plat602_alert_2_a	0.000	1	1.00	1	1 4125656 ⏎Problem:  VERY LARGE Solvent Accessible VOID(S) in Structure ! Info⏎Response: Solvent content in the large 1-D voids was extrem[...]	1 4120480 ⏎Problem: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info ⏎Response: Lattice solvent was very diffuse and could[...]
_plat606_alert_4_g	0.000	1	1.00	1	1 7034933 ⏎Problem: VERY LARGE Solvent Accessible VOID(S) in Structure        ⏎Response: In this case there exists certain  amount  of  DM[...]	1 7034931 ⏎Problem:VERY LARGE Solvent Accessible VOID(S) in Structure⏎Response: SQUEEZE has been performed to the disordered solvent molec[...]
_plat780_alert_1_a	0.000	1	1.00	1	2 4338446 ⏎PROBLEM: Coordinates do not Form a Properly Connected Set⏎RESPONSE: This alert occurs when the molecule(s) ⏎in the asymmetric u[...]
_platon_1_sq_details	0.000	1	1.00	1	1 7232869 ⏎Disordered volatile and ionic guests per formula unit were removed by SQUEEZE.⏎The values were calculated⏎based on elemental an[...]
_platon_2_details	0.000	1	1.00	1	1 7039414 ⏎10 disordered water molecules per molecule were removed by ⏎SQUEEZE. The values were calculated based on elemental ⏎analysis da[...]
_platon_calc_solv_details	0.001	1	1.00	1	1 7213547 ⏎⏎ Total Potential Solvent Area Vol   7252.0 Ang^3⏎                  per Unit Cell Vol  11252.3 Ang^3 [64.4%]⏎ ⏎Note: Expected v[...]	1 7213548 ⏎:: Total Potential Solvent Area Vol   7859.3 Ang^3⏎                  per Unit Cell Vol  12374.5 Ang^3 [63.5%]⏎ ⏎Note: Expected [...]	1 7017152 ⏎Note: Expected volumes for solvent molecules are:⏎A hydrogen bonded H2O-molecule 40 Ang^3^⏎⏎rea #GridPoint VolPerc. Vol(A^3^) X[...]
_platon_complex-1_details	0.000	1	1.00	1	1 4117503 ⏎SQUEEZE removed 4 disordered ethanol molecules,  and ⏎70 disordered water molecules per formula unit. This value is ⏎calculated[...]
_platon_complex-2_details	0.000	1	1.00	1	1 4117504 ⏎SQUEEZE removed 7 disordered ethanol molecules,  and ⏎70 disordered water molecules per formula unit. This value is ⏎calculated[...]
_platon_complex-3_details	0.000	1	1.00	1	1 4117505 ⏎SQUEEZE removed 80 disordered water molecules per formula unit. This ⏎value is calculated based upon elemental analysis data.
_platon_complex-4_details	0.000	1	1.00	1	1 4117506 ⏎SQUEEZE removed 80 disordered water molecules per formula unit. This ⏎value is calculated based upon elemental analysis data.
_platon_complex1_details	0.001	1	1.00	1	1 7224073 ⏎SQUEEZE removed 4 disordered ClO4- anions and 30 disordered water molecules⏎per formula unit. This valueis calculated based upo[...]	1 7025623 ⏎SQUEEZE removed 25 disordered water molecules per formula unit.⏎This valueis calculated based upon elemental analysis data.	1 7015740 ⏎SQUEEZE removed 6 disordered water molecules per formula unit. This valueis⏎calculated based upon elemental analysis data.	1 4324987 ⏎SQUEEZE removed 5 disordered NO3-, 4 disordered Cl- and⏎48 disordered water molecules per formula unit. This valueis ⏎calculate[...]
_platon_complex2_details	0.001	1	1.00	1	1 7224074 ⏎SQUEEZE removed 4 disordered ClO4- anions and 80 disordered water molecules⏎per formula unit. This valueis calculated based upo[...]	1 7015741 ⏎SQUEEZE removed 6 disordered water molecules per formula unit. This valueis⏎calculated based upon elemental analysis data.	1 4324988 ⏎SQUEEZE removed 5 disordered NO3-, 4 disordered Cl- and⏎48 disordered water molecules per formula unit. This valueis ⏎calculate[...]
_platon_compound-1a_details	0.000	1	1.00	1	1 7034021 ⏎According to the charge balance, there are 2 ClO4- counter anions per formula units.⏎ Based on the EA and TGA analysis, there a[...]
_platon_compound-1b_details	0.000	1	1.00	1	1 7034022 ⏎According to the charge balance, there are 2 ClO4- counter anions per formula units.⏎ Based on the EA and TGA analysis, there a[...]
_platon_compound1_details	0.001	1	1.00	1	2 7117333 ⏎Because of disorder, four ClO4- and 40 water molecules were omited per ⏎formula unit. This valueis calculated based upon elemen[...]	1 7215673 ⏎SQUEEZE removed 4 disordered ethanol molecules, 80 disordered ⏎water molecules and 24 CLO4- per formula unit. This valueis calc[...]
_platon_compound2_details	0.000	1	1.00	1	2 7117334 ⏎Because of disorder, four ClO4- and 40 water molecules were omited per ⏎formula unit. This valueis calculated based upon elemen[...]
_platon_compound_1_details	0.000	1	1.00	1	1 7106232 ⏎SQUEEZE removed two (OH)- anions, 12 disordered CHCl3,⏎and 12 disordered CH3CH2OH⏎per formula unit. This valueis calculated bas[...]
_platon_compound_2_details	0.000	1	1.00	1	1 7106233 ⏎SQUEEZE removed two (OH)- anions, 12 disordered CHCl3,⏎and 21 disordered CH3CH2OH⏎per formula unit. This valueis calculated bas[...]
_platon_compound_3_details	0.000	1	1.00	1	1 7106234 ⏎SQUEEZE removed 12 disordered CHCl3 and 7 CH3CH2OH molecules⏎per formula unit. This valueis calculated based upon charge balanc[...]
_platon_compound_4_details	0.000	1	1.00	1	1 7106235 ⏎In order to subtract the contribution from the disordered solvent molecules,⏎the SQUEEZE command was applied.⏎SQUEEZE removed s[...]
_platon_dy27_details	0.000	1	1.00	1	1 4349074 ⏎Because of disorder, 5 ClO4- and 50 water molecules were omited per ⏎formula unit. This valueis calculated based upon elemental[...]
_platon_dy45co7_details	0.000	1	1.00	1	1 7230275 ⏎Because of disorder, 21 ClO4- and 50 water molecules were omited per ⏎formula unit. This valueis calculated based upon elementa[...]
_platon_dy5cr2_details	0.000	1	1.00	1	1 7242826 ⏎Because of disorder, 7 ClO4- and 21 water molecules were omited. ⏎This valueis calculated based upon elemental analysis data,⏎a[...]
_platon_dy9_details	0.000	1	1.00	1	1 4344941 ⏎SQUEEZE removed 10 disordered ClO4- anions and 50 disordered ⏎water molecules per formula unit. This valueis calculated ⏎based [...]
_platon_er60-d_details	0.000	1	1.00	1	1 4104412 ⏎SQUEEZE removed 12 disordered Br-, 18 ClO4- disordered anions and ⏎40 disordered water molecules per formula unit. This valueis[...]
_platon_er60-l_details	0.000	1	1.00	1	1 4104411 ⏎SQUEEZE removed 12 disordered Br-, 18 ClO4- disordered anions and ⏎40 disordered water molecules per formula unit. This valueis[...]
_platon_eu37_details	0.000	1	1.00	1	1 4345173 ⏎SQUEEZE removed 7 disordered ClO4- anions and 100 disordered ⏎water molecules per formula unit. This valueis calculated ⏎based [...]
_platon_eu8ti10_details	0.000	1	1.00	1	1 4345381 ⏎⏎ The SQUEEZE analysis estimate the electron count to be 530 ⏎within 3624 ?3 void per formula unit. According to the electron c[...]
_platon_gd104_details	0.000	1	1.00	1	1 4123149 ⏎SQUEEZE removed 2 disordered ethanol moleculesa and 140 disordered ⏎water molecules per formula unit. This valueis calculated ⏎[...]
_platon_gd27_details	0.000	1	1.00	1	1 4349073 ⏎Because of disorder, 5 ClO4- and 50 water molecules were omited per ⏎formula unit. This valueis calculated based upon elemental[...]
_platon_gd45co7_details	0.001	1	1.00	1	3 7230273 ⏎Because of disorder, 21 ClO4- and 50 water molecules were omited per ⏎formula unit. This valueis calculated based upon elementa[...]
_platon_gd5cr2_details	0.000	1	1.00	1	1 7242827 ⏎Because of disorder, 7 ClO4- and 33 water molecules were omited. ⏎This valueis calculated based upon elemental analysis data,⏎a[...]
_platon_gd8ti10_details	0.000	1	1.00	1	1 4345382 ⏎⏎ The SQUEEZE analysis estimate the electron count to be 1878 ⏎within 3917 ?3 void per formula unit. According to the electron [...]
_platon_gd9_details	0.000	1	1.00	1	1 4344942 ⏎SQUEEZE removed 10 disordered ClO4- anions and 50 disordered ⏎water molecules per formula unit. This valueis calculated ⏎based [...]
_platon_missing_refln_index_h	0.071	1	14.91	303	5500 1542758 {-17 - 22}	/38	1607 1542758 0	1063 1542758 1	697 1546342 -1	563 1544711 2	321 1546342 -2	230 1544713 3
_platon_missing_refln_index_k	0.071	1	14.91	303	5500 1542758 {-11 - 21}	/30	1419 1544711 1	1390 1542758 0	940 1542758 2	489 1542758 3	305 1544713 4	224 1542758 -1
_platon_missing_refln_index_l	0.071	1	14.91	303	5500 1542758 {0 - 36}	/26	1436 1542758 1	1110 1542758 2	1082 1544711 0	520 1542758 3	464 1544712 4	214 1544713 5
_platon_missing_refln_theta	0.071	1	14.91	303	5500 1542758 {0.621 - 34.433}
_platon_nd104-tetragonal_details	0.000	1	1.00	1	1 4123147 ⏎SQUEEZE removed 8 disordered ethanol moleculesa and 150 disordered ⏎water molecules per formula unit. This valueis calculated ⏎[...]
_platon_nd104-triclinic_details	0.000	1	1.00	1	1 4123148 ⏎SQUEEZE removed 2 disordered ethanol moleculesa and 140 disordered ⏎water molecules per formula unit. This valueis calculated ⏎[...]
_platon_ni36gd102_details	0.000	1	1.00	1	1 4134234 ⏎The 60 disordered methanol molecules, 130 disordered water molecules⏎and 6 NO3- anions per formula unit were removed by SQUEEZE[...]
_platon_s_details	0.000	1	1.00	1	1 4131793 ⏎Because of disorder, 80 NO3- and 80 water molecules were omited per ⏎formula unit. This valueis calculated based upon elemental[...]
_platon_sm8ti10_details	0.000	1	1.00	1	1 4345380 ⏎⏎ The SQUEEZE analysis estimate the electron count to be 1407 ⏎within 3739 ?3 void per formula unit. According to the electron [...]
_platon_squeeze_detail	0.000	1	1.00	1	1 7225090 
_platon_squeeze_details	2.273	1	1.00	1	10617 1501627 {text}	1173 1501830 {line}	39 1502100 {word}	1 7044185 {1348 - 1348}
_platon_squeeze_detais	0.000	1	1.00	1	1 7156445 ⏎ SQUEEZE RESULTS ⏎loop_⏎  _platon_squeeze_void_nr⏎  _platon_squeeze_void_average_x⏎  _platon_squeeze_void_average_y⏎  _platon_s[...]
_platon_squeeze_results	0.000	1	1.00	1	1 7019777 ⏎Note: Data are Listed for all Voids in the P1 Unit Cell i.e. Centre of Gravity,⏎Solvent Accessible Volume, Recovered number of [...]	1 1551480  ⏎# SQUEEZE RESULTS (APPEND TO CIF) ⏎# Note: Data are Listed for all Voids in the P1 Unit Cell ⏎# i.e. Centre of Gravity, Solven[...]
_platon_squeeze_special_details	0.032	1	1.00	1	162 1558610 {text}	2 7130870 {line}	/161	2 1558610 ⏎'The unit cell contains 8 toluene molecules which have been treated⏎as a diffuse contribution to the overall scattering without[...]
_platon_squeeze_void_average_x	2.945	1	4.51	632	1 7029286 {line}	72 4103965 {word}	68985 1100893 {-0.789 - 198}
_platon_squeeze_void_average_y	2.945	1	4.51	632	1 7029286 {line}	173 4103965 {word}	68884 1100893 {-0.603 - 271}
_platon_squeeze_void_average_z	2.945	1	4.51	632	1 7029286 {line}	31 4103965 {word}	69026 1100893 {-0.883 - 491.8}
_platon_squeeze_void_content	2.334	1	4.48	112	16 1514611 {text}	53968 1501830 {line}	378 1502130 {word}	9 7025198 {0.243 - 167}	/667	52456 1501830  	43 1518407 CH3OH
_platon_squeeze_void_count_electrons	2.945	1	4.47	112	3 4335104 {text}	1 7029286 {line}	4 4103965 {word}	68448 1100893 {-673.5 - 117045}
_platon_squeeze_void_count_electronsa-3	0.000	33	332.50	632	144 4329555 {word}	521 4329554 {0.001 - 1.7}	/412	22 4329554 0.54
_platon_squeeze_void_label	0.000	33	332.50	632	270 4329554 {word}	395 4329555 {0 - 1.006}	/545	18 4329555 0.62
_platon_squeeze_void_nr	2.944	1	4.46	112	1 7029286 {line}	2 4103965 {word}	68388 1100893 {0 - 271}	/129	15315 1100893 1	10472 1100893 2	7042 1100893 3	5933 1100893 4	4045 1501830 5	3619 1501830 6	2727 1501851 7
_platon_squeeze_void_probe_radius	0.535	1	1.00	1	2774 1517990 1.20	10 1563136 1.2	1 7048426 0.50	1 7045611 1.24	1 1570006 0.75
_platon_squeeze_void_volume	2.945	1	4.46	112	1 7029286 {line}	4 4103965 {word}	68389 1100893 {-0.122 - 296723}
_platon_tb37_details	0.000	1	1.00	1	1 4345172 ⏎SQUEEZE removed 7 disordered ClO4- anions and 100 disordered ⏎water molecules per formula unit. This valueis calculated ⏎based [...]
_pr_proc_ls_profile_function	0.002	1	1.00	1	10 1571098 ⏎Voigt function convoluted with a back-to-back double exponential.	1 1571099 ⏎The modified Thompson-Cox-Hastings pseudo-Voigt with anisotropic Lorentsian peak broadening
_program	0.000	6	6.00	6	1 1503133 solvent	1 1503133 disordered	1 1503133 deal	1 1503133 with	1 1503133 to	1 1503133 SQUEEZE
_pub_chemical_identifier	0.001	1	1.00	1	1 7245139 2	1 7245138 1	1 7245137 HL
_publ_author_address	0.003	1	4.57	11	20 4117708 ⏎        Department of Chemistry and Pharmacy⏎        Inorganic Chemistry⏎        Universit\"at Erlangen-N\"urnberg⏎        Eger[...]	15 4311311 ⏎  Institut fuer Anorganische Chemie der Universitaet⏎  Engesserstrasse, Gebaeude 30.45⏎  D-76128 Karlsruhe⏎  Deutschland	9 4311311 ⏎  Physikalisches Institut⏎  Engesserstrasse⏎  D-76128 Karlsruhe⏎  Deutschland	6 4311311 ⏎  Institut fuer Nanotechnologie⏎  Forschungszentrum Karlsruhe GmbH⏎  D-76021 Karlsruhe⏎  Deutschland	5 4117708 ⏎        School of Chemistry⏎        University of Nottingham⏎        University Park⏎        Nottingham, NG7 2RD⏎        United[...]	4 4319164 ⏎       Harvard University⏎       Dept. of Chemistry and Chemical Biology ⏎       Cambridge, MA 02138⏎       USA	3 4311311 ⏎  Physikalisches Institut⏎  Engesserstrasse, Gebaeude 30.45⏎  D-76128 Karlsruhe⏎  Deutschland	2 4319055 ⏎Department Chemie⏎Ludwig-Maximilians-Universitaet⏎Butenandtstr. 9 (House D)⏎D-81377 Muenchen, Germany
_publ_author_name	99.377	1	5.01	92	3 9016351 {text}	2586677 1000000 {line}	2736 1000506 {word}
_publ_block_id	0.000	1	1.00	1	1 4320033  2001-02-23T18:59|REAL1_overall|||	1 4313425  Oct 17 11:21:10 |(C3H7NH3)AlF[(HO)O2PC2H4PO3] (1)||
_publ_contact	0.000	1	1.00	1	2 4032466 Alicia Ng
_publ_contact_author	1.788	1	1.01	14	7339 1004000 {text}	1938 1501662 {line}	111 1502731 {word}	1 2104859 {6 - 6}
_publ_contact_author_address	2.673	1	1.00	3	13434 1000001 {text}	522 1100719 {line}	11 4028332 {word}
_publ_contact_author_email	3.959	1	1.00	3	316 1509247 {text}	1648 1000001 {line}	18710 1004000 {word}
_publ_contact_author_fax	2.945	1	1.00	3	92 4026193 {text}	8710 1000001 {line}	6054 1004000 {word}	503 1519935 {331 - 6.5e+307}
_publ_contact_author_id_orcid	0.010	1	1.00	1	54 1559912 0000-0001-9731-4046
_publ_contact_author_name	2.872	1	1.00	3	955 1512417 {text}	13974 1000001 {line}	82 2214084 {word}
_publ_contact_author_phone	3.087	1	1.00	3	101 4026193 {text}	8884 1000001 {line}	6536 1004000 {word}	578 1508446 {331 - 6.5e+307}
_publ_contact_crystallographer_email	0.000	1	1.00	1	2 4120198 staples@chemistry.msu.com
_publ_contact_crystallographer_name	0.001	1	1.00	1	4 1514964 Richard Staples
_publ_contact_email	0.010	1	1.00	1	28 7063553 octy@xrlab.ineos.ac.ru	16 1550379 dwink@uic.edu	6 7249654 s_aida_88@mail.ru	2 4032466 alicia.ng@bms.com
_publ_contact_fax	0.003	1	1.00	1	16 1550379 312-996-0431
_publ_contact_name	0.007	1	1.00	1	28 7063553 Fedyanin, Ivan V.	6 7249654 Aida I. Samigullina
_publ_contact_phone	0.003	1	1.00	1	16 1550379 312-413-7383
_publ_creation_date	0.000	1	1.00	1	1 8100273 2002-11-19
_publ_creation_method	0.000	1	1.00	1	1 4327806 SHELXL
_publ_manuscript_incl_extra_defn	0.004	5	5.00	5	105 3500043 no
_publ_manuscript_incl_extra_info	0.004	5	5.00	5	21 3500043 Chi-2 for points with Bragg contribution	21 3500043 Chi-square for all considered points	21 3500043 wProf.Expected CORRECTED for background	21 3500043 wProf.R-factor CORRECTED for background	21 3500043 Prof. R-factor CORRECTED for background
_publ_manuscript_incl_extra_item	0.004	5	5.00	5	21 3500043 _pd_proc_ls_prof_echi2	21 3500043 _pd_proc_ls_prof_chi2	21 3500043 _pd_proc_ls_prof_cwR_expected	21 3500043 _pd_proc_ls_prof_cwR_factor	21 3500043 _pd_proc_ls_prof_cR_factor
_publ_requested_journal	0.001	1	1.00	1	5 3500044 Inorganic Chemistry
_publ_section.title	0.000	1	1.00	1	1 7132969 Tuning the redox profile of the 6,6'-biazulenic platform⏎ through functionalization along its molecular axis and ⏎the surprising[...]
_publ_section_abstract	0.001	1	1.00	1	6 3500043 ⏎At least 7 polymorphs in the range 273-763K
_publ_section_acknowledgement	0.000	1	1.00	1	1 7714609 ⏎We thank Yannick Schulte for the collection of the diffraction data.	1 7714608 ⏎We thank Dr. Alexander Gelhaar for the collection of the diffraction data
_publ_section_acknowledgments	0.000	1	1.00	1	1 8103327 ⏎This project has been supported by the Young Scholars Science ⏎Foundation of Lanzhou Jiaotong University.	1 8103305 ⏎We gratefully acknowledge financial support that was granted by the⏎“Deutsche Forschungsgemeinschaft” (DFG) and ⏎[...]
_publ_section_additional_information	0.000	1	1.00	1	1 8100720 ⏎HR-MS(EI:) m\z: 347.026825 [M+] (Calculated for C13H7N4O8: 347.026388); 1H NMR⏎(200 MHz, CD3CN, 25oC, TMS) ( = 8.87 (m, 2 H, Ar[...]
_publ_section_comment	0.001	1	1.00	1	1 4000447 ⏎studied at room temperature	1 4000446 ⏎studied temperature 3.5K	1 4000540 ⏎Prepared at 6 GPa and 1500C for 1hr from NaRhO2, Rh2O3, and KClO4.	1 3500009 ⏎Solved in direct space by the ESPOIR software (Le Bail, A. (2001). Mater ⏎Sci. Forum, 378, 65-70) to Rp = 13.6 percent.⏎⏎Unrefi[...]
_publ_section_details	0.000	1	1.00	1	1 4310227            ⏎Some "Alert A"s remain (resolution too low ..etc) They are due⏎ to geometric limitations of the MAR RESEACH Image pl[...]
_publ_section_experimental_prep	0.000	1	1.00	1	1 8101677 ⏎To 115 mg (0.20 mmol) of (\h^3^-C~3~H~5~)Re(CO)~3~PPh~3~ [1,2] in 10 ml of ⏎dichloromethane 17.9 µl (0.20 mmol) of trifl[...]
_publ_section_exptl	0.013	1	1.00	1	64 1549473 ⏎Any special experimental details	1 4077124 The crystal for data collection was coated with epoxy and mounted on ⏎a glass fiber.  Data were collected in shells (1.5-21.5\%,[...]	1 4073449 Crystals were epoxy-coated and mounted on glass fibres.  The first ⏎crystal decomposed in the middle of the shell 17.5-22 \% \q [...]	1 4077125 The crystal for data collection was glued to a glass fibre. The ⏎intensity data were corrected for absorption (azimuthal scans) [...]
_publ_section_exptl_	0.001	1	1.00	1	1 8103231 ⏎All H atoms on C atoms were generated geometrically and refined as riding ⏎atoms with d(C-H) = 0.95\%A, and U~iso~(H)=1.2 U~eq~[...]	1 8103223 ⏎All H atoms on C were placed in idealized ⏎positions and refined as riding atoms with on their parent atoms with⏎C--H distances[...]	1 8103212 ⏎All H atoms on C were placed in idealized ⏎positions and refined as riding atoms with on their parent atoms with⏎C--H distances[...]
_publ_section_exptl_prep	0.000	1	1.00	1	1 4061912 ⏎Synthesis. Crystallization from a CH~2~Cl~2~/pentane solution⏎at room temperature by slow liquid-liquid difussion.	1 3500014  The mixture with a stoichiometric ratio of calcium carbonate and aluminum ⏎oxide was ground and annealed three times for 24 hou[...]
_publ_section_exptl_refinement	0.004	1	1.00	1	3 4065118 ⏎The weak completeness of X-ray data is a well-known phenomenon for these ⏎X-ray machines and particularly distinct for copper r[...]	2 7205026 373K	2 7225269 ⏎The H atoms were placed in geometrically idealized positions ⏎with C-H ⏎distances of 0.93\%A (aromatic),0.97\%A ⏎(idealized CH~[...]	1 7233667 ⏎The H atoms were placed in geometrically idealized positions ⏎with C-H ⏎distances of 0.93\%A (aromatic),0.97\%A ⏎(idealized CH~[...]	1 1502963                                               ⏎Problem: the value of Rint is greater that 0.25⏎Response: crystal quality very po[...]	1 1507333  ⏎Systematic conditions suggested the unambiguous space group.   Structure ⏎was solved by direct methods (Sheldrick, 2000).  H a[...]	1 7045754 The two triflate counter ions were disorderd and could not be modelled.  The associated electron density was therefore treat wit[...]	1 7205025 298K	1 7205024 173K	1 7205028 473K	1 7205027 423K	1 7205030 573K	1 7234414 ⏎⏎The H atoms were placed in geometrically idealized positions with C-H ⏎distances of 0.95\%A (aromatic),1.0\%A (idealized CH), [...]	1 7225267 ⏎The H atoms were placed in geometrically idealized positions ⏎with C-H ⏎distances of 0.93\%A (aromatic),0.97\%A ⏎(idealized CH~[...]	1 7225268 ⏎The H atoms were placed in geometrically idealized positions ⏎with C-H ⏎distances of 0.93\%A (aromatic),0.97\%A ⏎(idealized CH~[...]
_publ_section_figure_synopsis	0.002	1	1.00	1	11 7009106 ⏎?
_publ_section_keywords	0.005	1	1.00	1	6 1542639 ⏎crystal structure	4 4341652 ⏎BiFeO3; fluorination; tetragonal distortion; magnetic properties; magnetic structure	2 2311633 ⏎?	2 2021811 ⏎powder diffraction, paracetamol; acetaminophen; polymorph; PXRD; reversible⏎phase transition; Rietveld refinement; crystal stru[...]	1 7715353 ⏎solid-state electrolyte⏎alkoxyborate	1 4513874 ⏎(type here to add)	1 4337313 ⏎EuIrAl~4~Si~2,~ EuRhAl~4~Si~2,~ Quaternary compounds	1 4338746 ⏎Neutron Powder Diffraction; X-ray Powder Diffraction; BaFeO2.5;⏎Ba2Fe2O5; Magnetic Structure Determination; Moessbauer spectros[...]	1 1551549 ⏎crystal structure, dihedral angle, Hirshfeld surfaces.	1 2108645 ⏎Twinning, Zero-obliquity TLQS, Twin misfit, Chromatic symmetry.	1 4519137 ⏎Crystal structure of 10-HCPT	1 2020002 ⏎Crystal structure, 6-((2-(pyridin-2-yl)hydrazono)methyl)pyridin-2-yl)methanol,⏎Hydrogen bonds, Topology, Hirshfeld surface.	1 2108590 ⏎Aconine; Macroporous adsorbent resin; Salt; Conformational comparison;⏎Biological activity; Molecular docking.	1 2021397 ⏎cocrystals; pyrazine; benzene carboxylic acids; hydrogen bonds; Hirshfeld⏎surface, crystal structure	1 2108563 ⏎crystal structure, antifungal activity, energy frameworks, Hirshfeld surface,⏎molecular conformation, <i>N</i>-substituted imid[...]	1 2241539 ⏎crystal structure; garnet, lithium lanthanum zirconate (LLZO), symmetry⏎reduction
_publ_section_references	0.015	1	1.00	1	76 1500046 {text}	/24	20 3500018 ⏎Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.⏎ (2009), J. Appl. Cryst. 42, 339-341.⏎⏎Sheldrick, G[...]	11 3500028 ⏎Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.⏎ (2009), J. Appl. Cryst. 42, 339-341.⏎⏎Sheldrick, G[...]	11 3500088 ⏎Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.⏎ (2009), J. Appl. Cryst. 42, 339-341.⏎⏎Sheldrick, G[...]	11 1567513 ⏎Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.⏎ (2009), J. Appl. Cryst. 42, 339-341.⏎⏎Sheldrick, G[...]	4 3500042 ⏎Bruker (1999). SADABS, SMART and SAINT. Bruker AXS Inc., Madison, ⏎Winsconsin, USA. ⏎ ⏎Hall, S.R. & du Boulay, D. (1997). Xtal_[...]	1 3500130 ⏎⏎  APEX2 (2006) version 2.1-0; Bruker Molecular Analysis Research Tool.⏎  Bruker AXS Inc., Madison, WI 53719-1173. ⏎⏎  Dolomano[...]
_publ_section_refinement	0.002	1	1.00	1	3 4502383  H atoms were refined using a riding model, employing HFIX in SHELX.  ⏎C-H distances were fixed at 0.99 angstroms and N-H ⏎dista[...]	3 4311630 ⏎ Those H atoms that where placed were refined with a riding  model. U~iso~  ⏎ values were fixed such that they were 1.2U~eq7~ o[...]	2 4337529 ⏎All of the non-hydrogen atoms except the disordered ⏎solvent molecules were refined with anisotropic ⏎thermal displacement coef[...]	1 8102329 constr, refined at O5-O8 (bond restraints)	1 8101737 	1 4502382  Absolute configuration was determined using the ⏎Flack parameter with 1036 Freidel pairs.  H atoms ⏎were refined using a riding[...]
_publ_section_related_literature	0.021	1	1.00	1	49 4346580 ⏎?	24 4001619 	23 1559883  ⏎? 	3 4001942 ⏎⏎  	2 3000226     ⏎ Reiner, G., Wartchow, R. (2019).⏎ Ueber Kaliumchlorat, K Cl O3, Rubidiumchlorat, Rb Cl O3, und⏎ Caesiumchlorat, Cs Cl O3 .[...]	2 4025982 ⏎For calculation and graphics software, see: Spek (2003), Farrugia (1999),⏎Macrae <i>et al.</i> (2006).⏎⏎For H-bonding motifs se[...]	1 1551549 ⏎Chandra, Raghu, K., Srikantamurthy, N., Umesha, K. B., Palani, K.⏎ & Mahendra, M. (2013). <i>Acta Cryst.</i> E<b>69</b>, o388.	1 2232027 ⏎For the pharmacological activity of benzofuran compounds, see: Aslam <i>et⏎al.</i> (2009); Galal <i>et al.</i> (2009); Khan <i>[...]	1 4025984 ⏎For ring conformations see: Cremer & Pople (1975).⏎For calculation and graphics software, see: Spek (2009),⏎Farrugia (1997), Ma[...]	1 3000225     ⏎Reiner, G., Wartchow, R. (2019). Ueber Kaliumchlorat, K Cl O3,⏎ Rubidiumchlorat, Rb Cl O3, und Caesiumchlorat, Cs Cl O3 .⏎ [...]	1 3000227     ⏎ Reiner, G., Wartchow, R. (2019) .⏎ Ueber Kaliumchlorat, K Cl O3, Rubidiumchlorat, Rb Cl O3,⏎ und Caesiumchlorat, Cs Cl O3 [...]	1 4515676 ACS_catalysis	1 4037918  ⏎?	1 2232026 ⏎For background to titanocene complexes, see: Bochmann (2010); Lee <i>et⏎al.</i>(2001); Wu <i>et al.</i> (2006).⏎For potential a[...]
_publ_section_source	0.000	1	1.00	1	1 8102297 of material ⏎2, 2`-Bis(salicylideneamino)diphenyl sulfide⏎was prepared according to the ⏎following method: ⏎In a 25mL beaker wer[...]
_publ_section_title	99.165	1	1.00	1	510075 1000000 {text}	632 1000034 {line}	5462 1001596 {word}
_publ_section_title_footnote	0.007	1	1.00	1	24 1512626  ?	8 1509247 	2 2108439  \W stands for 'vacancy'	1 4109037 ⏎The article is just a correction of another one previoulsy⏎published: J. Am. Chem. Soc. 128, 14081-14092, 2006
_publ_secton_comment	0.001	1	1.00	1	1 4084249 ⏎The sulphur and selenium atoms are both disordered over two ⏎positions, with the refined percentage occupancy ratio between ⏎th[...]	1 4084250 ⏎The structure contains two crystallographically-independent molecules.⏎The sulphur and selenium atoms in both molecules are bot[...]	1 4065269 ⏎The iron atom of the molecule is located on an inversion centre such ⏎that only half of the molecule is crystallographically un[...]
_publcif_datablock.id	0.276	1	1.00	1	1437 1513577 {word}
_publcif_funding_html	0.135	1	1.00	1	682 1546194 {text}	18 2108194 {line}	3 2109100 {word}	/43	658 1546194 	3 2109100 NA
_publcif_info_cif.paper_type	0.066	1	1.01	2	95 1551554 EE	95 1518447 CB	60 1545686 CE	55 1542463 EX	32 1517802 E	11 8106052 	1 4127905 ?;
_publcif_info_datablock.id	0.116	1	1.99	28	1194 1502317 {word}	7 4026436 {3 - 9297}
_publcif_info_datablock.publ_exptl	0.117	1	1.71	28	990 1502317 y	48 1547290 n
_publcif_info_datablock.publ_geom	0.115	1	1.69	28	1016 1502317 y
_publcif_info_datablock.structure	0.117	1	1.71	28	1039 1502317 y
_publcif_info_datablock_id	0.000	1	1.00	1	1 4033730 {57df45a5-cbb2-492f-872b-faee789d8f8e}
_publcif_info_datablock_publ_exptl	0.000	1	1.00	1	1 4033730 y
_publcif_info_datablock_publ_geom	0.000	1	1.00	1	1 4033730 y
_publcif_info_datablock_structure	0.000	1	1.00	1	1 4033730 y
_publcif_info_exptl_table_extra_item	0.130	1	1.07	11	676 1513587 sin_theta_over_lambda_max	9 2021888 Specimen_density	8 2108511 F000	6 2021923 Specimen_colour	5 2021923 Crystal_shape	4 2021923 Cell_measurement_theta_range	3 2108618 Cell_measurement_reflections	3 2108618 Reflection_theta_range	2 2108770 hkl_range	2 2108618 Radiation_source	2 2108618 Structure_factor_coefficient	1 7044990 Weighting_scheme	1 1549601 Constraints	1 2108618 Scan_method	1 2108511 Restraints
_publcif_info_exptl_table_header_item	0.007	1	1.00	1	34 1549601 Datablock_name	1 1569461 	1 2311093 y	1 1560764 l
_publcif_info_exptl_table_max_cols	0.099	1	1.00	1	446 1513587 4	45 1542844 5	22 1502317 6	1 2021031 3
_publcif_info_exptl_table_use_headnotes	0.095	1	1.00	1	481 1513587 n	14 1543412 y
_publcif_info_tables.block_id	0.089	1	1.49	17	685 1513587 {word}	/543	8 2022638 {2b276e1a-bd55-48ab-8e7f-d173fce8dfb4}
_publcif_info_tables.reference_item	0.089	1	1.49	17	436 1513587 _publcif_info_datablock.publ_exptl	158 1542463 _geom_hbond_atom_site_label_D	46 1543367 _geom_bond_atom_site_label_1	15 2019114 _geom_extra_table_headA	12 2021031 _geom_extra_table_headB	7 2021031 _geom_extra_table_headC	6 2021031 _geom_extra_table_headD	3 2021031 _geom_extra_table_headE	1 2022638 _geom_extra_table_headG	1 2022638 _geom_extra_table_headF
_qcr_calc_basis_max_l	0.001	1	1.00	1	3 2108404 2	2 1559415 3
_qcr_calc_gaussian_basis_set	0.001	1	1.00	1	3 2108404 def2-SVP	2 1559415 def2-TZVPP	1 8000469 cc-pVDZ
_qcr_calc_gaussian_basis_set_kind	0.001	1	1.00	1	6 1559415 cartesian
_qcr_calc_method	0.001	1	1.00	1	5 1559415 Hartree-Fock	1 8000469 B3LYP/ELMO R=4.0 A
_qcr_calc_spinorbital_kind	0.001	1	1.00	1	5 1559415 restricted
_qcr_calc_unit	0.001	1	1.00	1	2 2108404 See _atom_site_* in fragment.cif	1 2108998 See _atom_site_* in tonto.cif2
_qcr_calc_unit_n_alpha_electrons	0.001	1	1.00	1	1 8000469 697	1 2108998 53	1 2108413 184	1 2108404 206	1 1559416 56	1 1559415 60
_qcr_calc_unit_n_beta_electrons	0.001	1	1.00	1	1 8000469 697	1 2108998 53	1 2108413 184	1 2108404 206	1 1559416 56	1 1559415 60
_qcr_calc_unit_n_electrons	0.001	1	1.00	1	1 8000469 1394	1 2108998 106	1 2108413 368	1 1559416 112	1 2108404 412	1 1559415 120
_qcr_calc_unit_spin_multiplicity	0.001	1	1.00	1	6 1559415 1
_qcr_software	0.001	1	1.00	1	7 1559415 Tonto
_qcr_software_build_date	0.001	1	1.00	1	2 2108404 2016-07-27 09:45	2 1559415 2017-11-09 13:39	1 2108998 2021-08-04 14:07	1 8000469 2019-12-17 16:54	1 4349449 2017-10-17 11:24
_qcr_software_platform	0.001	1	1.00	1	2 2108404 Windows-10.0.10586	2 1559415 Linux-4.10.0-37-generic	1 4349449 Linux-4.4.0-81-generic	1 2108998 Linux-5.11.0-25-generic	1 8000469 Linux-4.15.0-72-generic
_qcr_software_version	0.001	1	1.00	1	2 2108404 3.6.1 v. 7a3f8a7	2 1559415 17.11.09 v. 6104787	1 8000469 19.12.17 v. dd352d58 modified	1 4349449 17.10.17 v. 2946e4b	1 2108998 21.08.04 v. 80723374
_qcr_software_website	0.001	1	1.00	1	7 1559415 https://github.com/dylan-jayatilaka/tonto
_r_factor_obs	0.000	1	1.00	1	1 7204933 etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as l[...]
_r_int	0.007	1	1.00	1	36 4065647 {0.0192 - 0.0909}	/35	2 4314405 0.0286	1 7015605 0.0271
_radiation_source	0.000	1	1.00	1	1 7240458 Incoatec microfocus sealed tube
_radiation_wavelength	0.000	1	1.00	1	1 4509672 0.71073
_ratio_of_minimum_to_maximum_apparent_transmision	0.001	1	1.00	1	1 7202875 0.906055	1 4025631 0.929854	1 4025630 0.908112	1 4025629 0.929986	1 4025627 0.905153	1 4025626 0.919340
_ratio_of_minimum_to_maximum_apparent_transmission	0.005	1	1.00	1	24 4025628 {0.068698 - 0.945544}
_ratio_trasmission_factors	0.002	1	1.00	1	2 4311759 0.883698	1 4332088 0.762080	1 4300694 0.773610	1 4300693 0.591377	1 4332090 0.639011	1 4332087 0.470068	1 4100657 0.815846	1 4100656 0.804461	1 4100655 0.764129
_refine_atoms_aniso_mrl	0.000	1	1.00	1	1 1540595 21	1 1532833 54
_refine_atoms_nonh_mrl	0.000	1	1.00	1	1 1540595 21	1 1532833 54
_refine_atoms_total_mrl	0.000	1	1.00	1	1 1540595 36	1 1532833 110
_refine_comments	0.000	1	1.00	1	1 7240536 ⏎ The structure is highly disordered. In the refinenent procedure to keep the refinement stable ⏎ some of the atoms were left in[...]
_refine_constraints	0.000	1	1.00	1	1 1567000 ⏎Two of the trifluoromethyl groups have large librations which were modelled⏎with two trigonal sets of three fluorines, major co[...]	1 1566998 ⏎Three of the trifluoromethyl groups have large librations which were modelled⏎with two trigonal sets of three fluorines, minor [...]
_refine_date	0.001	1	1.00	1	4 2108696 29- 6-2020
_refine_di	0.000	1	1.00	1	1 4065053 (b) CIF file of III
_refine_diff_density	0.000	1	1.00	1	1 7202670 0.479
_refine_diff_density_esd	0.007	1	1.00	1	39 4065647 {0.076 - 1.75}
_refine_diff_density_max	84.637	1	1.00	1	8 4116005 {text}	196 2001191 {line}	22 1502777 {word}	440324 1000000 {-7.2377 - 109013}
_refine_diff_density_max_atom	0.001	1	1.00	1	1 7701297 0.0697	1 7701296 0.0830	1 2108413 0.0440	1 2108404 0.0330
_refine_diff_density_max_atom_tag	0.001	1	1.00	1	1 7701296 H8	1 2108413 P2	1 2108404 S2
_refine_diff_density_min	84.629	1	1.00	1	12 2009446 {text}	117 2001191 {line}	28 1502777 {word}	440349 1000000 {-119186 - 28.6}
_refine_diff_density_min_atom	0.001	1	1.00	1	1 7701297 -0.0672	1 7701296 -0.0947	1 2108413 -0.0014	1 2108404 -0.0022
_refine_diff_density_min_atom_tag	0.001	1	1.00	1	1 7701296 Si1	1 2108413 C23	1 2108404 H45
_refine_diff_density_near_model_atom	0.000	1	1.00	1	1 1540595 0.76 A from C9	1 1532833 1.53 A from H1G
_refine_diff_density_rmmny	0.000	1	1.00	1	1 7216934 0.113
_refine_diff_density_rms	65.632	1	1.00	1	15 4065079 {text}	151 1548358 {line}	5 4021738 {word}	341454 1000004 {0 - 16.132}
_refine_diff_density_rms_atom	0.001	1	1.00	1	1 7701297 0.0270	1 7701296 0.0449	1 2108413 0.0073	1 2108404 0.0056
_refine_friedel_coverage	0.002	1	1.00	1	1 4308052 0.792	1 4308053 0.695	1 4117440 0.818	1 4106837 0.33	1 4024152 0.821	1 4118494 0.906	1 1508533 0.660	1 1502284 0.88
_refine_goodness_of_fit	0.000	1	1.00	1	1 1502139 1.287
_refine_instructions_details	0.002	1	1.00	1	1 7034868 ⏎TITL MSV03 in P2(1)/c⏎CELL 0.71073  13.359364  14.470148  18.766588  90.0000  90.2456  90.0000⏎ZERR    4.00   0.000400   0.0005[...]	1 7034867 ⏎CELL 0.71073   9.271150  16.777888  22.729799  90.0000  96.2013  90.0000⏎ZERR    4.00   0.000500   0.000800   0.001000   0.0000[...]	1 7034866 ⏎TITL MSV05 in P2(1)⏎CELL 1.54184   9.000584  13.476861  14.122296  90.0000  99.1372  90.0000⏎ZERR    2.00   0.000200   0.000200[...]	1 7034865 ⏎TITL eileen63 in P2(1)/c⏎CELL 1.54184  18.852181  20.448292  15.204133  90.0000 110.9523  90.0000⏎ZERR    8.00   0.000400   0.0[...]	1 7223005 ⏎dfix commands have been used to define the distances of S and C atoms in ⏎the reasonable ranges; eadp commands have been used t[...]	1 7034864 ⏎TITL eileen61 in P2(1)2(1)2(1)⏎CELL 1.54184  10.657198  10.909093  20.652223  90.0000  90.0000  90.0000⏎ZERR    4.00   0.000300[...]	1 7034863 ⏎TITL eileen24 in P-1⏎CELL  0.71073  10.5595  14.6325  18.5185   97.231   94.146  110.557⏎ZERR     2.00   0.0006   0.0008   0.00[...]	1 7034862 ⏎TITL eileen66 in P-1⏎CELL 1.54184   9.395844  10.852720  14.736860  92.4330  92.8372 109.1328⏎ZERR    2.00   0.000200   0.00030[...]	1 7034861 ⏎TITL eileen64 in P2(1)/n⏎CELL 1.54184   9.716539  22.408394  15.656612  90.0000 103.0178  90.0000⏎ZERR    4.00   0.00013   0.00[...]
_refine_ls_F_calc_details	0.000	1	1.00	1	1 4337945  
_refine_ls_F_calc_formula	0.000	1	1.00	1	1 4337945  
_refine_ls_F_calc_precision	0.000	1	1.00	1	1 4337945 0
_refine_ls_R_Fsqd_factor	0.249	1	1.00	1	2 2300558 {text}	1293 1101016 {0 - 11.91}
_refine_ls_R_I_factor	0.385	1	1.00	1	1 7227893 {word}	2002 1100167 {0 - 81.8604}
_refine_ls_R_factor_all	82.514	1	1.00	1	5 2004387 {line}	18 1552848 {word}	429478 1000000 {0 - 514.787}
_refine_ls_R_factor_gt	82.183	1	1.00	1	5 2002964 {line}	7 1552848 {word}	427765 1000000 {0 - 399}
_refine_ls_R_factor_obs	3.288	1	1.00	2	4 2000490 {text}	29 2000499 {line}	10 2001142 {word}	17073 1004003 {0 - 9.75}
_refine_ls_abs_structure_	0.000	1	1.00	1	1 7110969 0.30(8)
_refine_ls_abs_structure_Flack	14.910	1	1.00	1	9 2009025 {text}	91 1200000 {line}	209 1100658 {word}	77301 1000006 {-21.9 - 17.9}
_refine_ls_abs_structure_Rogers	0.014	1	1.00	1	2 2004096 {line}	7 4020113 {word}	66 1552798 {-0.8 - 1.4}	/44	9 1552798 1.	7 4020113 _	7 2003475 1.000	5 2002109 1.000000	4 4321703 1.000(0)	4 2003990 1.0	2 2000579 1.00
_refine_ls_abs_structure_details	15.437	1	1.00	2	28817 1100914 {text}	50704 1000006 {line}	830 1501682 {word}	2 2009322 {-0.031 - 0}
_refine_ls_abs_structure_flack+	0.001	1	1.00	1	1 7013797 0.48(17)	1 7007146 0.011(14)	1 7007980 0.06(6)	1 7005034 0.260(12)
_refine_ls_abs_structure_flack-	0.001	1	1.00	1	1 7013797 0.52(17)	1 7007980 0.94(6)	1 7007146 0.989(14)	1 7005034 0.740(12)
_refine_ls_abs_structure_flack_su	0.000	1	1.00	1	1 7154564 0.000
_refine_ls_abs_structure_hooft	0.016	1	1.00	1	1 4126799 {line}	83 1502601 {-0.6 - 0.49}	/73	3 1568762 0.03(2)
_refine_ls_abs_structure_hooft_mrl	0.000	1	1.00	1	1 4027111 0.00(3)	1 1540595 0.048(6)
_refine_ls_abs_structure_parsons	0.001	1	1.00	1	1 4123361 0.06(5)	1 4123360 -0.07(5)	1 1508353 -0.02(3)
_refine_ls_absolute_structure_rogers	0.000	1	1.00	1	1 1505873 +1.21(9)
_refine_ls_chi2	0.000	1	1.00	1	1 2108998 1.8040
_refine_ls_coordinate_system	0.010	1	1.00	1	50 2108404 cartesian
_refine_ls_d_res_high	0.484	1	1.00	1	2519 1101081 {0.3554 - 5000}
_refine_ls_d_res_low	0.474	1	1.00	1	2465 1101081 {0 - 29.1379}
_refine_ls_d_res_max	0.000	1	1.00	1	1 1508618 0.84
_refine_ls_ext_reflns_number_totalnction_coef	0.000	1	1.00	1	1 7129795 0.034(3)
_refine_ls_extinction_	0.000	1	1.00	1	1 7205020 expression Ibers, J.A., & Hamilton, W.C	1 2108457 none
_refine_ls_extinction_coef	13.014	1	1.00	6	10 2006165 {text}	625 1100913 {line}	2006 1000018 {word}	65104 1000000 {-16700 - 6.918e+07}
_refine_ls_extinction_expression	10.846	1	1.00	1	258 1501708 {text}	466 1100107 {line}	55732 1000006 {word}	/136	55061 1000006 Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^	300 1507374 equ(3) Acta Cryst.(1968) A24, p213.
_refine_ls_extinction_metho	0.000	1	1.00	1	1 7114743 Zachariasen(1967) type 2 Gaussian isotropic
_refine_ls_extinction_method	84.106	1	1.00	1	1664 1100810 {text}	22117 1000000 {line}	414004 1000004 {word}	1 7027486 {-0.0002 - -0.0002}
_refine_ls_goodenes_of_fit_all	0.000	1	1.00	1	1 2300615 1.4714
_refine_ls_goodness_of_fit	0.000	1	1.00	1	1 7114277 1.90	1 4500867 3.69
_refine_ls_goodness_of_fit_all	3.405	1	1.00	1	14 1552848 {word}	17708 1000000 {0 - 5022.95}
_refine_ls_goodness_of_fit_gt	0.340	1	1.00	1	2 2243265 {line}	2 1552848 {word}	1767 1100148 {0 - 307.679}	/643	16 1560654 1.20
_refine_ls_goodness_of_fit_obs	3.032	1	1.00	1	1 2005338 {text}	24 2001404 {line}	13 2001199 {word}	15746 1004003 {0 - 194189}
_refine_ls_goodness_of_fit_ref	81.857	1	1.00	1	1 4113723 {word}	426078 1000000 {0 - 320.49}
_refine_ls_h100_treatment	0.000	1	1.00	1	1 7011486 refall
_refine_ls_h1n3_treatment	0.000	1	1.00	1	1 7011487 refall
_refine_ls_h1n5_treatment	0.000	1	1.00	1	1 7011487 refall
_refine_ls_hydrogen_treatment	82.700	1	1.00	1	673 1100142 {text}	5685 1100804 {line}	424107 1000000 {word}
_refine_ls_hydrogen_treatment_special	0.000	1	1.00	1	1 7013283 ⏎All hydrogens on hetero atoms are unless otherwise stated located from the⏎Fourier difference map and in the refinement restrai[...]	1 7013282 ⏎All hydrogens on hetero atoms are unless otherwise stated located from the⏎Fourier difference map and in the refinement restrai[...]
_refine_ls_hydrogen_treatment_special_details	0.001	1	1.00	1	1 4078331 ⏎ The hydrogen atoms were located in a difference Fourier map and refined⏎ riding on the carbon atoms, with a free common isotro[...]	1 4078330 ⏎ The hydrogen atoms were refined riding on the carbon atoms, with two⏎ free common isotropic thermal parameters.	1 4078328 ⏎ The hydrogen atoms were localized in a difference-Fourier map, and refined⏎in the subsequents full-matrix least-squares refine[...]
_refine_ls_inverse_abs_structure_flack	0.000	1	1.00	1	1 1100676 0.93(2)
_refine_ls_kind	0.002	1	1.00	1	6 1559415 Hirshfeld atom refinement (HAR)	2 7701296 X-ray wavefunction refinement
_refine_ls_matrix_type	82.047	1	1.00	1	383 1501807 {line}	426686 1000000 {word}	/40	424148 1000000 full	2164 1100110 fullcycle
_refine_ls_method_description	0.001	1	1.00	1	4 1559415 ⏎   S.C. Capelli, H.-B. Burgi, B. Dittrich, S.Grabowsky⏎   and Dylan Jayatilaka, IUCrJ (2014). 1, 361-379	2 2108404 ⏎   S.C. Capelli, H.-B. Burgi, B. Dittrich, S.Grabowsky⏎    and Dylan Jayatilaka, IUCrJ (2014). 1, 361-379
_refine_ls_moeighting_details	0.000	1	1.00	1	1 7223243 calc Mo=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] Mohere P=(Fo^2^+2Fc^2^)/3
_refine_ls_moeighting_scheme	0.000	1	1.00	1	1 7223243 calc
_refine_ls_number_constraints	2.296	1	1.00	1	1 2003446 {line}	17 1552848 {word}	11931 1000024 {-1683 - 6777}	/302	7183 1100914 0	374 1505484 1
_refine_ls_number_contraints	0.000	1	1.00	1	1 1505873 31
_refine_ls_number_friedel-pair	0.000	1	1.00	1	1 4309423 8959	1 4112662 2859
_refine_ls_number_independent_parameters	0.000	1	1.00	1	1 7128029 104
_refine_ls_number_of_parameters	0.000	1	1.00	1	1 1505873 219
_refine_ls_number_parameter	0.000	1	1.00	1	1 7009031 221
_refine_ls_number_parameters	85.845	1	1.00	1	21 2001168 {line}	2 1552848 {word}	446815 1000000 {0 - 20529}
_refine_ls_number_parmeters	0.000	1	1.00	1	1 7108330 284
_refine_ls_number_profile_parameters	0.002	1	1.00	1	3 7120179 30	1 7130309 25	1 7126999 23	1 7044780 46	1 7118775 24	1 4348164 37	1 7236918 53	1 1570998 47
_refine_ls_number_reflections	0.000	1	1.00	1	1 1505873 2165
_refine_ls_number_reflns	85.286	1	1.00	1	15 2001232 {line}	11 1552848 {word}	443902 1000000 {0 - 339265}
_refine_ls_number_restraint	0.000	1	1.00	1	1 1512203 0
_refine_ls_number_restraints	83.190	1	1.00	1	5 2003446 {line}	11 1552848 {word}	433000 1000000 {-16 - 5.38976e+08}
_refine_ls_number_structural_parameters	0.002	1	1.00	1	1 7236918 29	1 7130309 23	1 7120179 8	1 7118775 21	1 7120280 3	1 7044780 150	1 7126999 39	1 4348164 34	1 7234185 25	1 1570998 72
_refine_ls_platon_squeeze_details	0.001	1	1.00	1	3 7234015 ⏎The solvent molecules were highly disordered, and thus their locations⏎cannot be precisely determined. To address this issue, e[...]
_refine_ls_r-factor	0.000	1	1.00	1	1 4303202 0.053
_refine_ls_r-factor_obs	0.000	1	1.00	1	1 7702480 0.1100
_refine_ls_r1_factor_((i>2\s(i))	0.001	1	1.00	1	2 7015607 0.034	1 7015608 0.030	1 7015606 0.039	1 7015605 0.040
_refine_ls_r1_factor_(i>2\s(i))	0.000	1	1.00	1	1 7702880 0.056
_refine_ls_r1_factor_all_obs	0.000	1	1.00	1	1 1512203 0.0272	1 1512202 0.0495
_refine_ls_r1_factor_gt	0.000	1	1.00	1	1 1512203 0.0238	1 1512202 0.0390
_refine_ls_r2_factor_all	0.001	1	1.00	1	1 7702880 0.095	1 7015609 0.055	1 7015608 0.048	1 7015607 0.051	1 7015606 0.057	1 7015605 0.068	1 7001146 0.070
_refine_ls_r2_factor_gt	0.001	1	1.00	1	1 7015609 0.055	1 7015608 0.048	1 7015607 0.051	1 7015606 0.057	1 7015605 0.068
_refine_ls_r2_factor_obs	0.000	1	1.00	1	1 7702880 0.095
_refine_ls_r2w_factor_obs	0.000	1	1.00	1	1 7001146 0.070
_refine_ls_r_bragg_factor_all	0.000	1	1.00	1	1 7246228 0.0572	1 7246227 0.0351
_refine_ls_r_f_factor	0.015	1	1.00	1	76 1529442 {0 - 0.99879}	/75	2 2108597 0.00000
_refine_ls_r_factor	0.000	1	1.00	1	1 7114277 0.101	1 4303203 0.056
_refine_ls_r_factor_free	0.000	1	1.00	1	1 4102923 0.1569
_refine_ls_r_factor_i	0.001	1	1.00	1	1 7204517 0.061	1 7204516 0.070	1 4336175 0.0596	1 4109354 0.0818
_refine_ls_r_factor_obs+	0.001	1	1.00	1	1 7013797 0.0641	1 7007980 0.0394	1 7007146 0.0571	1 7005034 0.0646
_refine_ls_r_factor_obs-	0.001	1	1.00	1	1 7007980 0.0411	1 7013797 0.0642	1 7007146 0.0882	1 7005034 0.0726
_refine_ls_r_factor_ref	0.091	1	1.00	1	473 1100752 {0.0178 - 0.2592}
_refine_ls_r_fsqd_factor_gt	0.000	1	1.00	1	1 7125468 0.033
_refine_ls_r_fsqd_factor_ref	0.000	1	1.00	1	1 7125468 0.035
_refine_ls_res_high	0.000	1	1.00	1	1 4024200 0.833	1 4024199 0.770
_refine_ls_restrained_S_all	78.854	1	1.00	1	12 1570618 {word}	410435 1000000 {0 - 23899.7}
_refine_ls_restrained_S_gt	0.008	1	1.00	1	1 4310360 {word}	43 1100148 {0.947 - 1.309}	/43	2 4116238 1.111
_refine_ls_restrained_S_obs	2.006	1	1.00	1	2 2010272 {word}	10437 1000000 {0 - 2188}
_refine_ls_restrained_s_	0.000	1	1.00	1	1 7213489 1.354
_refine_ls_restrained_s_ref	0.001	1	1.00	1	1 7025839 1.056	1 7025838 1.113	1 7003825 1.072	1 4307740 1.040	1 4307741 1.086	1 4302553 1.140	1 4032020 1.104
_refine_ls_rwp_factor_ref	0.000	1	1.00	1	1 7246228 0.0172	1 7246227 0.0065
_refine_ls_shift/esd_max	3.097	1	1.00	1	1 4116989 {text}	87 2001215 {line}	293 1000024 {word}	15740 1004003 {-19.018 - 280}
_refine_ls_shift/esd_mean	2.316	1	1.00	1	4 2006624 {line}	26 2002986 {word}	12023 1000000 {-0.2 - 3.24}	/609	6507 1004028 0.000	1162 1100600 0.001	431 1004003 0.002
_refine_ls_shift/esd_min	0.001	1	1.00	1	2 7010970 0.0030	1 7010975 0.0110	1 7010974 0.0082	1 7010973 0.0180	1 7010972 0.0060
_refine_ls_shift/su_conv_tol	0.001	1	1.00	1	5 2108404 0.0100	1 8000469 0.0150
_refine_ls_shift/su_max	82.221	1	1.00	1	5 4102830 {text}	59 1100887 {line}	3305 1000000 {word}	424607 1000001 {-5.223 - 16149}
_refine_ls_shift/su_max_lt	0.208	1	1.00	1	1048 2016525 0.001	18 2218193 0.000	8 2017197 0.002	2 2017068 .001	2 2221252 0.004	1 2225724 0.0001	1 2222265 0.003	1 2221261 0.0005
_refine_ls_shift/su_max_mean	0.001	1	1.00	1	2 2108413 0.0002	1 8000469 0.0000	1 7701296 0.0003	1 2108998 0.0011	1 2108404 0.0004
_refine_ls_shift/su_max_par	0.001	1	1.00	1	1 8000469 	1 7701296 H1C Uyy	1 2108998 O2 Uxy	1 2108413 H20A px	1 7701297 H01G Uyy	1 2108404 H51 Uzz
_refine_ls_shift/su_mean	78.541	1	1.00	1	1 8105962 {text}	17 1100891 {line}	1681 1501848 {word}	407118 1000004 {-0.009 - 42.1784}
_refine_ls_shift/su_mean_lt	0.001	1	1.00	1	3 2018480 0.001
_refine_ls_shiftsu_max	0.000	1	1.00	1	1 1503008 0.000
_refine_ls_shiftsu_mean	0.000	1	1.00	1	1 1503008 0.000
_refine_ls_special_details	0.001	1	1.00	1	1 7238828 ⏎Because of the relatively poor crystal quality and systematic errors, ⏎it is not possible to improve the large residual electro[...]	1 7213220  ⏎??Methyl H atom positions, R-CH~3~, were optimized by rotation about R-C ⏎bonds with idealized C-H, R--H and H--H distances.  [...]	1 7213219  ⏎	1 2300393 Rigid Body Rietveld refinement
_refine_ls_structure_details	0.000	1	1.00	1	1 7150127 Flack H D (1983) , Acta Cryst. A39, 876-881
_refine_ls_structure_factor_all	0.000	1	1.00	1	1 1561247 Inet
_refine_ls_structure_factor_coef	84.930	1	1.00	1	22 2001482 {line}	442054 1000000 {word}	1 4074665 {511 - 511}	/39	426910 1000000 Fsqd	14371 1000001 F
_refine_ls_structure_flack	0.000	1	1.00	1	1 7150127 -0.01(6)
_refine_ls_svd_threshold	0.010	1	1.00	1	50 1559415 0.1E-02
_refine_ls_twin_fraction	0.000	1	1.00	1	1 7039824 0.47	1 7024826 0.37
_refine_ls_wR_factor_all	4.089	1	1.00	1	7 2004387 {line}	6 4110027 {word}	21272 1000000 {0 - 1474}
_refine_ls_wR_factor_gt	78.341	1	1.00	1	3 1552848 {word}	407775 1000004 {0 - 601}
_refine_ls_wR_factor_obs	3.336	1	1.00	1	25 2000490 {line}	13 2001142 {word}	17325 1004003 {0 - 7.65436e+06}
_refine_ls_wR_factor_ref	81.804	1	1.00	1	3 2006913 {text}	7 1552848 {word}	425793 1000000 {0 - 12.64}
_refine_ls_weight_scheme	0.001	1	1.00	1	2 4319300 w=1/(\s^2^(F))	1 4319985 w=3D1/[\s^2^(F)+(.030F)^2^+1.0]-F
_refine_ls_weighting_detail	0.001	1	1.00	1	1 7150919 calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+6.8009P] where P=(Fo^2^+2Fc^2^)/3	1 7016862 calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3	1 4339429 calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3	1 4339428 calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.9914P] where P=(Fo^2^+2Fc^2^)/3	1 4339427 calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3	1 4305165 calc w=1/[\s^2^(Fo^2^)+(0.1203P)^2^+11.5740P] where P=(Fo^2^+2Fc^2^)/3	1 4305163 calc w=1/[\s^2^(Fo^2^)+(0.1055P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
_refine_ls_weighting_details	84.180	1	1.00	1	15396 1100676 {text}	419024 1000000 {line}	3750 1100913 {word}	1 4504393 {0.0163 - 0.0163}
_refine_ls_weighting_scheme	85.106	1	1.00	1	1041 2000644 {text}	328 1100809 {line}	441624 1000000 {word}
_refine_ls_weighting_scheme_1	0.001	1	1.00	1	1 7011755 0.0970	1 7009402 0.1528	1 7011754 0.0204	1 4319888 0.0802	1 4076852 0.0790
_refine_ls_weighting_scheme_2	0.001	1	1.00	1	1 7011754 1.2150	1 7011755 1.7566	1 7009402 4.9246	1 4319888 0.2183	1 4076852 4.3267
_refine_ls_weighting_scheme_details	0.000	1	1.00	1	1 7114930 w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+20.8156P] where P=(Fo^2^+2Fc^2^)/3	1 1506810 calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+10.5695P] where P=(Fo^2^+2Fc^2^)/3
_refine_ls_weighting_sheme	0.000	1	1.00	1	1 7151363 calc	1 4129801 1/[Y~i~]
_refine_ls_weigthing_details	0.000	1	1.00	1	1 4111863 w=1/[\s^2^(Fo^2^)+(0.1193P)^2^+1.8272P] where P=(Fo^2^+2Fc^2^)/3	1 4111862 w=1/[\s^2^(Fo^2^)+(0.1461P)^2^+0.1271P] where P=(Fo^2^+2Fc^2^)/3
_refine_ls_wr-factor-all	0.000	1	1.00	1	1 1561245 4.13
_refine_ls_wr1_factor_all	0.000	1	1.00	1	1 4024200 0.081	1 4024199 0.052
_refine_ls_wr2_factor_all_refl	0.000	1	1.00	1	1 1512202 0.1075
_refine_ls_wr2_factor_obs	0.000	1	1.00	1	1 7702880 0.132
_refine_ls_wr2_factor_ref	0.001	1	1.00	1	1 7015608 0.058	1 7015609 0.090	1 7015607 0.069	1 7015606 0.078	1 7015605 0.093
_refine_ls_wr_	0.000	1	1.00	1	1 7210577 factor_gt
_refine_ls_wr_f)ctor_gt	0.000	1	1.00	1	1 7116266 0.1408
_refine_ls_wr_factor	0.000	1	1.00	1	1 7114277 0.057
_refine_ls_wr_factor_gtf	0.000	1	1.00	1	1 7004888 .142
_refine_ls_wr_factor_obs+	0.001	1	1.00	1	1 7013797 0.1301	1 7007980 0.0942	1 7007146 0.1212	1 7005034 0.1524
_refine_ls_wr_factor_obs-	0.001	1	1.00	1	1 7013797 0.1300	1 7007980 0.0986	1 7007146 0.1906	1 7005034 0.1715
_refine_method	0.001	1	1.00	1	4 2108696 generated from Wien2k code
_refine_qcr_psi_constraint	0.001	1	1.00	1	6 1559415 none
_refine_re_factor	0.000	1	1.00	1	1 1502139 0.0559
_refine_reflns_threshold_expression	0.000	1	1.00	1	1 7709383 I>0.0\s(I)	1 7706910 I>3.0\s(I)
_refine_reflns_threshold_expression_ref	0.000	1	1.00	1	2 1565849 I>-3.0\s(I)
_refine_rp_factor	0.000	1	1.00	1	1 1502139 0.0571
_refine_special_conditions	0.000	1	1.00	1	1 4072589 ⏎All hydrogen atoms were positioned geometrically, the preferred⏎orientations of the methyl H atoms having been previously ident[...]
_refine_special_details	0.021	1	1.00	1	99 1000020 {text}	8 3500043 {line}	/62	12 3500010  ⏎ Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and ⏎ goodness of fit S are based on F^2^, conventional[...]	9 1000020 ⏎ Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and⏎ goodness of fit S are based on F^2^, conventional R[...]	9 3500018 ⏎ ?	7 3500043  ?	5 7050317 ⏎Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and⏎goodness of fit S are based on F^2^, conventional R-f[...]
_refine_weighting_scheme_details	0.000	1	1.00	1	1 4316431 w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+2.3858P] where P=(Fo^2^+2Fc^2^)/3
_refine_wrp_factor	0.000	1	1.00	1	1 1502139 0.0720
_refinement_description	0.002	1	1.00	1	1 7245984 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups, All C(H,H) groups, All N(H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups, [...]	1 7158677 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups, All C(H,H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups⏎2.a Secondary CH2 [...]	1 4122221 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups, All C(H,H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups⏎2. Rigid bond rest[...]	1 4038971 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups⏎2. Restrained distances⏎ C6-C9 = C16-[...]	1 7220055 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups⏎2. Rigid bond restraints⏎ C1, C2, C3, C4, C5, C6⏎ with sigma for 1-2 distance[...]	1 7059624 ⏎1. Twinned data refinement⏎ Scales: 1.1(2)⏎ -0.1(2)⏎2. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups, All C(H,H) groups⏎ At 1.[...]	1 1565682 ⏎1. Twinned data refinement⏎ Scales: 0.98(3)⏎ 0.02(3)⏎2. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups, All C(H,H) groups, All [...]	1 1561960 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups⏎2. Uiso/Uaniso restraints and constraints⏎C4 \\sim C5: within 1.7A with sigma[...]	1 7220054 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups⏎2.a Aromatic/amide H refined with riding coordinates:⏎ C3(H3), C4(H4), C5(H5)[...]	1 1561959 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups⏎2. Rigid bond restraints⏎ O13, C4⏎ with sigma for 1-2 distances of 0.01 and s[...]
_refinement_detail	0.001	1	1.00	1	6 7018958 ⏎
_refinement_special_details	0.004	1	1.00	1	2 4510166 	2 7216833 both theobromine molecules disordered	1 4082143 ⏎ The crystal contained dichloromethanes of crystallisation which ⏎ were readily lost on removal from the mother liquor.  The⏎ s[...]	1 4511995 The hydrogen atom on the phosphorus was located from the difference map and allowed to refine freely.	1 4124363 ⏎?⏎⏎  The enhanced rigid-bond restraint (SHELX keyword RIGU) was applied globally. (Acta Cryst. A68 (2012) 448-451)	1 7108659 The solvent is dynamically disordered, thus no hydrogen atoms have been added.	1 4511996 Hydrogen atoms on the formate carbon and phosphorus atoms work located and allowed to refine freely.	1 4122355 ⏎All PF6 anions were subjected to various SADI restraints to preserve the ⏎octahedral environment around the P atoms. Chemically[...]	1 4120375 ⏎The dinitrotoluene is disordered over several symmetry elements and refined ⏎without special position constraints (PART -1). Th[...]	1 4120371 ⏎Distance restraints were refined for the disordered pyrene molecules. The ⏎enhanced rigid-bond restraint (SHELX keyword RIGU) w[...]	1 1513723 Disordered PF6 anions were subjected to SADI restraints to effect an equivalent coordination environment around the P atom. Diso[...]	1 4120370 ⏎⏎ Distance restraints were refined for the disordered anthracene.⏎ A group anistropic displacement parameter was refined for th[...]	1 7211196 ⏎The stilbazole is disordered and modelled in two positions, differing by⏎rotation about the 1,4 axis. These were found to have [...]	1 4120369 ⏎?⏎⏎ The crystal under investigation was found to be non-merohedrally twinned. ⏎ The orientation matrices for the two components[...]	1 4122218 ⏎Chemically equivalent C-O, C-C and 1,3 C-C distances were restrained to be equal ⏎(SADI).  Atoms C3 and C74A were refined with [...]	1 4119138 ⏎The two azulene molecules were disordered over symmetry positions and refined ⏎with PART -1 commands. The 1,2 C-C distances wer[...]	1 7222366 The crystal structure of the capsular complex showed⏎ two disordered orientations for one tert-butyl group at the upper rim, tha[...]
_refink_ls_shift/esd_mean	0.000	1	1.00	1	1 4078329 0.001
_reflections_with_(i>2\s(i)	0.001	1	1.00	1	1 7024270 2229	1 4070475 3229	1 4070474 2465	1 4070473 3967
_reflections_with_(i>2\s(i))	0.000	1	1.00	1	1 4070472 4172
_reflections_with_i>2\s(i)	0.006	1	1.00	1	29 4065647 {1377 - 16303}
_reflections_with_i>2\s(i))	0.000	1	1.00	1	1 4314412 7911
_refln	0.001	7692	21182.25	31489	84729 2312005 {1 - 31489}
_refln.F_squared_calc	0.000	731	731.00	731	731 2108428 {0.49 - 151334}
_refln.F_squared_meas	0.000	731	731.00	731	731 2108428 {-958.416 - 162817}
_refln.F_squared_sigma	0.000	731	731.00	731	731 2108428 -0.010
_refln.index_h	0.000	731	731.00	731	142 2108428 1	132 2108428 2	129 2108428 0	119 2108428 3	99 2108428 4	70 2108428 5	40 2108428 6
_refln.index_k	0.000	731	731.00	731	89 2108428 1	87 2108428 2	85 2108428 3	81 2108428 4	80 2108428 0	75 2108428 5	66 2108428 6	57 2108428 7	47 2108428 8	35 2108428 9	23 2108428 10	6 2108428 11
_refln.index_l	0.000	731	731.00	731	70 2108428 2	68 2108428 1	66 2108428 3	65 2108428 4	63 2108428 5	61 2108428 6	60 2108428 0	54 2108428 7	50 2108428 8	45 2108428 9	41 2108428 10	32 2108428 11	27 2108428 12	19 2108428 13	10 2108428 14
_refln.phase_calc	0.000	731	731.00	731	1 2108428 {word}	730 2108428 {-180 - 180}	/479	67 2108428 -90.00	65 2108428 0.00	59 2108428 90.00	32 2108428 -180.00
_refln.status	0.000	731	731.00	731	731 2108428 o
_refln_A_calc	0.001	2370	6387.33	13109	38324 2300733 {-624.169 - 749.667}
_refln_B_calc	0.001	2370	6387.33	13109	38324 2300733 {-43.3456 - 44.6175}
_refln_F_calc	0.008	45	4264.30	21157	187629 1501615 {0 - 1420}
_refln_F_meas	0.008	45	3584.75	20526	143390 1501615 {-6.91 - 1420}
_refln_F_sigma	0.006	114	4604.63	20526	138139 1501615 {0 - 137.91}
_refln_F_squared_calc	0.356	6	3400.74	53580	6301564 1101016 {0 - 1.16166e+11}
_refln_F_squared_meas	1.289	6	23645.52	546438	3 7127478 {text}	85 1566264 {word}	158637695 1101016 {-267511 - 1.16166e+11}
_refln_F_squared_sigma	1.142	6	25954.12	546438	3 7127478 {text}	79 4089644 {word}	154297164 1501653 {-31 - 4.80997e+07}
_refln_a_mask	0.001	4587	6377.67	9787	19133 1567280 {-261.225 - 316.368}
_refln_b_mask	0.001	4587	6377.67	9787	19133 1567280 {-10.0062 - 12.2065}
_refln_d_spacing	0.121	6	787.56	26238	494585 1101016 {0.21888 - 51.8852}
_refln_f_cal	0.000	22	93.50	165	187 7709408 {0.3476 - 304.657}
_refln_f_squared_weight	0.002	2274	6368.20	13109	63682 1567280 {3.8436e-05 - 10805.7}
_refln_fcalc	0.000	6659	6659.00	6659	13318 4003136 fcalc
_refln_fobs	0.000	6659	6659.00	6659	13318 4003136 fobs
_refln_include_status	0.003	34	5588.13	28389	83726 1519661 o	96 1519661 <
_refln_index	0.000	6659	6659.00	6659	13318 4003136 index
_refln_index_h	1.325	6	23239.80	546438	1 7127478 {text}	79 7127478 {word}	160308075 1101016 {-97 - 266834}
_refln_index_k	1.325	6	23239.80	546438	1 7127478 {text}	72 7127478 {word}	160308082 1101016 {-70 - 15847}
_refln_index_l	1.325	6	23239.80	546438	2 7127478 {text}	69 7127478 {word}	160308084 1101016 {-167 - 15847}	/758	5748785 1101016 1
_refln_index_m_1	0.008	44	11324.75	53580	452990 1559957 {-17 - 7}	/25	76314 1559957 0	74665 1559957 -1	70960 1559957 1	66587 1559957 -2	55044 1559957 2	43615 1559957 -3	28848 1559957 3	22649 1559957 4
_refln_index_m_2	0.001	2072	3180.80	4131	6457 2104094 0	5402 2104094 1	3779 2104094 -1	130 2104094 2	63 2104094 3	63 2104094 4	10 2104094 5
_refln_intensity_calc	0.005	199	6537.43	30200	183048 1501470 {0 - 1.0038e+06}
_refln_intensity_meas	0.006	122	5962.42	30200	184835 1501470 {-1897.3 - 1.47138e+07}
_refln_intensity_net	0.009	6422	45521.12	123971	2185014 1567586 {-9305.47 - 10576.7}
_refln_intensity_sigma	0.005	199	6753.89	30200	182355 1501470 {0.4 - 27725.1}
_refln_intensity_u	0.009	6422	45521.12	123971	2185014 1567586 {-322.82 - 336.32}
_refln_mult	0.005	11	6182.04	38335	152541 1546048 2	3214 1546048 8	2738 1546048 4	1374 1565524 6	297 4128798 48	272 4003656 24	272 1565524 12	25 4345406 16
_refln_observed_status	0.343	6	3400.71	53580	5215436 1101016 o	834495 1501470 <	6676 4003136 180.0	6642 4003136 0.0	155 1553304 l	59 1542882 x
_refln_phase_calc	0.094	11	893.18	24326	438551 1101016 {-180 - 360}
_refln_refinement_weight	0.004	170	2518.55	8748	55408 1553304 {0 - 307.4}
_refln_scale_group_code	0.299	627	26557.12	378637	75027 1548350 {word}	41194745 1513249 {-4 - 925}
_refln_sint/lambda	0.004	6322	21643.21	45645	411221 2108622 {0.01831 - 1.3326}
_refln_xd_refine_code	0.002	6322	15062.62	25152	102497 2108622 0	9219 2108622 -2	5489 2108622 -4	3296 2108622 -6
_reflns.d_resolution_high	0.000	1	1.00	1	1 8000302 0.851
_reflns.d_resolution_low	0.000	1	1.00	1	1 8000302 13.447
_reflns_Friedel_coverage	24.053	1	1.00	1	1 4024627 {word}	125198 1100919 {0 - 647}
_reflns_Friedel_fraction_full	4.669	1	1.00	1	1 1560526 {text}	24303 1508696 {0 - 1.161}	/860	5078 1512199 1.000	2353 1514209 0.999	1299 1513619 0.998	862 1514797 0.997
_reflns_Friedel_fraction_max	4.669	1	1.00	1	24303 1508696 {0 - 1.103}	/891	1943 1513931 1.000	1397 1513490 0.999	1067 1513619 0.998
_reflns_d_resolution_high	0.344	1	1.00	1	1790 1100139 {0.174 - 9999}	/769	50 4075920 .842
_reflns_d_resolution_low	0.327	1	1.00	1	1703 1100139 {0 - 51.885}
_reflns_d_spacing_max	0.000	1	1.00	1	1 4335253 11.856631	1 1563006 6.617052
_reflns_d_spacing_min	0.000	1	1.00	1	1 4335253 1.089737	1 1563006 0.890111
_reflns_friedel_fraction	0.002	1	1.00	1	5 1520745 ⏎ is defined as the number of unique⏎ Friedel pairs measured divided by the number that would be⏎ possible theoretically, ignori[...]	3 1546102 is	1 8106071 ⏎is defined as the number of unique⏎ Friedel pairs measured divided by the number that would be⏎ possible theoretically, ignorin[...]
_reflns_friedel_fraction_full	0.205	1	1.00	1	1069 1519405 {0 - 1.004}	/281	223 1519409 1.000	102 1519405 0.999	52 1519442 0.998
_reflns_friedel_fraction_max	0.205	1	1.00	1	1069 1519405 {0 - 1.006}	/316	78 1520585 1.000	66 1519405 0.999	57 1519439 0.998	37 1520104 0.997
_reflns_friedl_coverage	0.004	1	1.00	1	1 7012820 0.8045	1 7012669 0.8651	1 7012666 0.8398	1 7012668 0.8755	1 7012663 0.8941	1 7012662 0.8240	1 7011818 0.8250	1 7011817 0.9228	1 7012664 0.8331	1 4317461 0.8912	1 7702582 0.9024	1 7012661 0.8330	1 4319513 0.9131	1 4319512 0.8572	1 7012821 0.9345	1 7702571 0.7728	1 7113883 0.7584	1 7113884 0.8231	1 7113885 0.8976	1 7702581 0.9202
_reflns_limit_h_max	2.059	1	1.00	1	10720 1000001 {-2 - 103}	/72	894 1100811 12	872 1100809 11	761 1501615 13	743 1100969 10	724 1100810 14	651 1502457 9	618 1502224 15	599 1100970 16	544 1502002 8	445 1502936 17
_reflns_limit_h_min	2.059	1	1.00	1	10720 1000001 {-78 - 24}	/82	2622 1000001 0	693 1501650 -12	688 1501615 -13	656 1100809 -11	564 1100810 -14	554 1501963 -10	529 1502354 -15
_reflns_limit_k_max	2.059	1	1.00	1	10720 1000001 {-7 - 99}	/71	716 1100811 13	685 1501615 15	674 1502367 14	672 1501961 12	671 1501650 16	541 1100810 17	525 1502143 18
_reflns_limit_k_min	2.059	1	1.00	1	10720 1000001 {-72 - 12}	/64	7157 1000001 0	335 1100811 -13
_reflns_limit_l_max	2.059	1	1.00	1	10720 1000001 {-10 - 174}	/94	531 1100969 18
_reflns_limit_l_min	2.059	1	1.00	1	10719 1000001 {-96 - 37}	/73	8393 1000001 0	113 1503911 -11
_reflns_ls_number_total	0.000	1	1.00	1	1 4338393 27373
_reflns_number_all	0.015	1	1.00	1	80 1561134 {1381 - 36617}
_reflns_number_gt	81.723	1	1.00	1	6 2007413 {line}	7 2022591 {word}	425370 1000000 {0 - 206248}
_reflns_number_obs	0.002	1	1.00	1	2 4319367 5571	1 7702343 5555	1 7115248 10797	1 7204127 4662	1 4319219 9661	1 4319218 9546	1 4319217 8727	1 4319214 8702	1 7203935 2320	1 4313949 4199	1 4116908 3179
_reflns_number_observed	3.101	1	1.00	1	8 2004226 {line}	5 2001239 {word}	16127 1004003 {0 - 613697}
_reflns_number_total	84.988	1	1.00	1	3 8104718 {text}	29 2003508 {line}	17 2001199 {word}	442327 1000000 {0 - 273344}
_reflns_number_unique	0.001	1	1.00	1	1 8102964 248	1 7110706 1158	1 4317826 2827	1 4311402 6555	1 4002072 1828
_reflns_observed_criteria	0.000	1	1.00	1	1 7051317 >1.5\s(I)
_reflns_observed_criterion	3.100	1	1.00	1	4 2001543 {text}	736 1100914 {line}	15058 1004003 {word}	339 1507291 {0 - 5}	/762	9094 1004003 >2sigma(I)	980 1505232 I>2\s(I)	799 1008808 I>3\s(I)
_reflns_odcompleteness_completeness	3.978	1	1.00	1	1 7112665 {line}	20707 1502284 {13.16 - 100}
_reflns_odcompleteness_iscentric	3.978	1	1.00	1	20683 1502284 1	22 1507867 0	1 7112665  1
_reflns_odcompleteness_theta	3.979	1	1.00	1	1 7112665 {line}	20709 1502284 {0.72 - 86.18}	/793	6508 1502486 66.97	6236 1502284 26.32	763 1502309 74.33
_reflns_scale_group_code	0.025	1	22.48	578	1874 1548350 {word}	1049 1502189 {1 - 131}	/819	114 1502189 1
_reflns_scale_meas_F	0.030	1	1.01	3	160 1502189 {0.085617 - 13.2974}	/64	95 1502189 1.0	3 7006285 1.7338
_reflns_scale_meas_intensity	0.004	46	122.43	578	2816 1548348 {-8605.56 - 7458.58}
_reflns_shell_number_unique_all	0.007	1	1.00	1	34 1549798 {1770 - 20716}
_reflns_special_details	0.015	1	1.00	1	66 3500018 ⏎ Reflections were merged by SHELXL according to the crystal⏎ class for the calculation of statistics and refinement.⏎ ⏎ _reflns[...]	5 3500027 ⏎ Reflections were merged by SHELXL according to the crystal⏎ class for the calculation of statistics and refinement.⏎⏎ _reflns_[...]	4 3500089 ⏎ Reflections were merged by SHELXL according to the crystal⏎ class for the calculation of statistics and refinement.⏎ ⏎ _reflns[...]	1 7712073 ⏎ Reflections were merged by SHELXL according to the crystal⏎ class for the calculation of statistI3s and refinement.⏎ ⏎ _reflns[...]	1 3500128 ⏎⏎ _shelx_SHELXL_version_number       '2018/3'⏎⏎ Reflections were merged by SHELXL according to the crystal⏎ class for the calcu[...]	1 7051241 ⏎ In processing the raw reflection data, 118 of 3991 observations were rejected⏎ because of excessively different background cou[...]	1 3500120 ⏎⏎ _shelx_SHELXL_version_number       '2018/3'⏎⏎⏎ Reflections were merged by SHELXL according to the crystal⏎ class for the calc[...]	1 3500129 ⏎ _reflns_Friedel_fraction is defined as the number of unique⏎ Friedel pairs measured divided by the number that would be⏎ possi[...]
_reflns_threshold_	0.000	1	1.00	1	1 7702803 criterion F^2^>3.0\s(F^2^)
_reflns_threshold_criterion	0.005	1	1.00	1	18 4310458 F^2^>3.0\s(F^2^)	6 4310462 F^2^>2.0\s(F^2^)
_reflns_threshold_ex-pression	0.000	1	1.00	1	1 1516392 >2sigma(I)
_reflns_threshold_expression	81.683	1	1.00	1	8 1540706 {text}	134463 1100107 {line}	290693 1000000 {word}	11 2002953 {0 - 5016}	/653	188630 1000004 >2sigma(I)	133039 1501600 I > 2\s(I)	56578 1000000 I>2\s(I)	11441 1100119 >2\s(I)
_reflns_threshold_expression_ref	0.000	1	1.00	1	1 7030257 I>-10.0\s(I)
_refne_special_details	0.000	1	1.00	1	1 4075554 ⏎All hydrogen atoms were located in a difference Fourier map and their ⏎coordinates and isotropic displacement parameters subseq[...]
_reinfe_ls_weighting_details	0.000	1	1.00	1	1 7226068 calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
_res_file	0.000	1	1.00	1	1 7043908 ⏎TITL 16b in P2(1)/c⏎CELL 0.71073  15.8307  16.0409  24.4074  90.000  93.073  90.000⏎ZERR    4.00   0.0004   0.0005   0.0008   0[...]
_restr_U_iso_atom_site_label	0.021	1	8.68	94	937 1558258 {word}	/485	13 1560303 C15
_restr_U_iso_weight_param	0.021	1	8.68	94	350 1558258 0.0100	112 1560303 0.1000	96 1560374 0.2000	92 2108897 0.0050	70 1560374 0.0010	63 1568590 0.0200	41 1560374 0.0020	32 1570336 0.0250	29 1570336 0.0500	11 7133035 0.0040	8 1570994 0.004	8 1560303 0.0030	8 1560303 0.0300	6 7717144 0.0080	5 1571603 0.0800	3 7133791 0.0000	1 7712526 0.0600	1 1571603 0.0400	1 7134017 0.5000
_restr_U_rigid_U_parallel	0.008	1	46.93	500	2018 1560303 {-0.0031 - 0.24}
_restr_U_rigid_atom_site_label_1	0.008	1	46.93	500	2018 1560303 {word}	/326	34 1560303 C13
_restr_U_rigid_atom_site_label_2	0.008	1	46.93	500	2018 1560303 {word}	/333	35 1560303 C12
_restr_U_rigid_diff	0.008	1	46.93	500	2018 1560303 {-0.0841 - 0.0889}	/291	43 1560303 -0.0003
_restr_U_rigid_target_weight_param	0.008	1	46.93	500	860 1560303 0.0100	665 7131304 0.0050	198 1571729 8.0000	130 1571729 0.0080	85 7062239 0.0500	22 7059589 0.0010	17 7706339 0.0030	16 7706339 0.0060	13 7131304 0.0200	9 7240173 0.0020	2 8105004 0.0005	1 7716615 0.0001
_restr_U_similar_atom_site_label_1	0.021	1	27.79	303	2973 1560269 {word}	/757	41 1568835 C5
_restr_U_similar_atom_site_label_2	0.021	1	27.79	303	2973 1560269 {word}	/994	32 1568404 C6
_restr_U_similar_weight_param	0.021	1	27.79	303	987 1560303 0.0400	767 1560269 0.0100	516 1571354 0.0200	325 1568404 0.0800	131 1571729 0.0080	83 1567305 0.0050	58 1571729 8.0000	57 1571370 0.0010	20 7133707 0.0040	17 7706339 0.0030	11 7061806 0.0020	1 7247073 0.0070
_restr_angle_atom_site_label_1	0.031	1	12.23	141	1957 1548348 {word}	/337	72 1548348 C4
_restr_angle_atom_site_label_2	0.031	1	12.23	141	1957 1548348 {word}	/237	114 1548348 C2	86 1548348 C4
_restr_angle_atom_site_label_3	0.031	1	12.23	141	1957 1548348 {word}	/343	83 1561304 C2
_restr_angle_diff	0.001	1	4.50	8	1 2108897 0.6999	1 4515367 -1.4567	1 2108897 0.4363	1 2108897 0.5308	1 4515367 -0.7150	1 2108897 0.5329	1 4515367 -3.6939	1 4515367 -1.0938	1 2108897 0.1341	1 7240175 -7.6007	1 2108897 0.6460	1 4515367 -1.4367	1 2108897 0.5233	1 2108897 -0.0961	1 7248341 1.3627	1 4515367 -1.4040	1 4515367 -0.1132	1 7240175 -4.7394
_restr_angle_site_symmetry_1	0.004	1	3.58	11	18 2108897 1	7 7040395 3_555	6 7040395 2_555	6 7229210 2_577	4 7040395 4_555	4 7040395 16_455	3 1561505 5_566	3 4513662 2_6555	3 7045623 6_556	2 1567141 2_556	2 1551668 1_555	2 7248507 6_555	2 7040395 9_555	2 7040395 11_555	1 7057830 2_465	1 1559807 3_665	1 4132051 2_665	1 7057829 4_575
_restr_angle_site_symmetry_2	0.002	1	3.12	8	18 2108897 1	3 1561505 5_566	2 7057829 4_575	1 4344956 1_565	1 1559590 3_5655
_restr_angle_site_symmetry_3	0.008	1	3.62	13	134 1551668 {word}	18 2108897 {1 - 1}	/37	18 2108897 1	12 4344947 2_555	10 7229210 2_577	8 7057828 4_575	7 1567142 8_655
_restr_angle_target	0.031	1	12.23	141	1957 1548348 {56.25 - 180}	/466	760 1548348 109.47	401 1548348 120	39 1566215 108
_restr_angle_target_weight_param	0.031	1	12.23	141	1546 1549947 0.01	124 1561231 0.1	122 1548348 0.5	47 1566069 0.05	44 2107629 1	20 4516480 0.2	18 2108897 1.1459	16 7242318 1.5	12 1566215 0.02	6 2022573 0.001	2 1551668 0.04
_restr_chirality_atom_site_label_1	0.004	1	5.25	16	105 1567542 {word}	/75	6 4038760 C14	5 1567542 C8
_restr_chirality_atom_site_label_2	0.004	1	5.25	16	105 1567542 {word}	/73	5 4038760 C14
_restr_chirality_atom_site_label_3	0.004	1	5.25	16	105 1567542 {word}	/75	4 1567542 C13
_restr_chirality_atom_site_label_4	0.004	1	5.25	16	105 1567542 {word}	/74	5 1567542 C5
_restr_chirality_diff	0.004	1	5.25	16	105 1567542 {-0.6558 - 0.8667}	/80	9 4038760 0.0001	7 4038761 -0.0000	4 4038761 -0.0001
_restr_chirality_site_symmetry_1	0.004	1	5.25	16	105 1567542 1
_restr_chirality_site_symmetry_2	0.004	1	5.25	16	105 1567542 1
_restr_chirality_site_symmetry_3	0.004	1	5.25	16	105 1567542 1
_restr_chirality_site_symmetry_4	0.004	1	5.25	16	105 1567542 1
_restr_chirality_volume_target	0.004	1	5.25	16	105 1567542 0.0000
_restr_chirality_weight_param	0.004	1	5.25	16	71 1567542 0.1000	29 4038760 0.0020	2 7060228 0.0010	1 7717505 0.0500	1 7248508 0.2000	1 7244323 0.0100
_restr_distance_atom_site_label_1	0.102	1	8.67	172	4613 1517022 {word}	/835	160 1545338 C4
_restr_distance_atom_site_label_2	0.102	1	8.67	172	4613 1517022 {word}	/972	138 1549947 C2
_restr_distance_atom_site_symmetry_2	0.000	4	4.00	4	4 1551668 1_555
_restr_distance_details	0.002	1	11.25	40	70 4083865 generated by SHELX DFIX	58 7030186 generated by SHELX DANG	2 7036857 SHELXL DFIX	2 7035536 generated by SHELXL DFIX	1 7038290 generAted by SHELX DFIX	1 7036857 SHELXL DANG	1 7035536 generated by SHELXL EXYZ
_restr_distance_diff	0.042	1	6.17	40	1352 1517022 {-1.3857 - 2.5}
_restr_distance_site_symmetry_1	0.002	1	1.38	3	3 1561505 5_566	2 7057829 4_575	2 1567142 3_755	1 7045624 16_655	1 7045622 3_766	1 4344956 1_565	1 1543782 2_655
_restr_distance_site_symmetry_2	0.050	1	6.36	114	435 1517022 {word}	1219 1517022 {1 - 1}	/89	1219 1517022 1	127 4083865 1_555	28 1566234 1_6555
_restr_distance_target	0.102	1	8.67	172	3 7029950 {word}	4610 1517022 {-999 - 27.7033}	/504	579 1559590 1.5	176 2312317 1.33
_restr_distance_target_weight_param	0.102	1	8.68	172	3 7029950 {word}	4597 1517022 {0 - 1.54}	/39	1879 1543782 0.001	614 1542778 0.0200	590 1548349 0.01	385 1558258 0.0100	259 1548348 0.005	151 1566253 0.02
_restr_distance_target_weight_param'	0.000	4	4.00	4	4 1551668 0.02
_restr_equal_angle_atom_site_label_1	0.003	2	5.88	33	100 1560261 {word}	/60	7 7057828 O1	5 2312286 C1a	5 2312286 C1b	4 7057828 O2
_restr_equal_angle_atom_site_label_2	0.003	2	5.88	33	100 1560261 {word}	/51	15 4002450 S1	6 1560261 Zn1	6 7036084 B1	6 7036084 B2	5 2312286 O2b	5 2312286 O2a	3 7036084 C7
_restr_equal_angle_atom_site_label_3	0.003	2	5.88	33	100 1560261 {word}	/63	9 7057828 O3	5 2312286 H1a	5 2312286 H1b	3 7036084 H8
_restr_equal_angle_class_class_id	0.003	2	5.88	33	50 1560261 1	33 7036084 15	12 7057828 0	3 4003641 4	2 4002450 2
_restr_equal_angle_class_target_weight_param	0.003	2	5.88	33	87 2312286 0.01	6 1560261 0.05	4 7228185 0.75	3 4344835 2
_restr_equal_angle_site_symmetry_1	0.001	1	1.00	1	3 7057828 2_465
_restr_equal_angle_site_symmetry_3	0.001	2	2.00	2	3 7057828 4_565	3 7057828 2_465
_restr_equal_distance_atom_site_label_1	0.040	2	27.87	313	5849 1517023 {word}	4 7029950 {0.01 - 0.01}	/891	108 1567542 C3
_restr_equal_distance_atom_site_label_2	0.040	2	27.87	313	5849 1517023 {word}	4 7029950 {0.01 - 0.01}
_restr_equal_distance_class_average	0.031	1	14.00	158	2282 1517023 {0.7094 - 4.1114}
_restr_equal_distance_class_class_id	0.040	1	13.35	158	2776 1517023 {1 - 158}	/158	421 1517023 1	208 1517023 2	138 1517023 3
_restr_equal_distance_class_details	0.000	1	1.50	2	1 7036857 refined non-bonding O-O distance	1 7036857 refined bonding Cl-O distance	1 7035536 generated by SHELXL SADI
_restr_equal_distance_class_diff_max	0.031	1	14.00	158	2282 1517023 {0 - 1.0559}	/560	375 1571370 0.0000	34 1570879 0.0001
_restr_equal_distance_class_esd	0.031	1	14.00	158	2282 1517023 {0 - 0.528}	/525	375 1571370 0.0000	35 1570879 0.0001
_restr_equal_distance_class_id	0.032	2	32.35	313	5305 1517023 {1 - 158}	/158	531 1517023 1	446 1517023 2	325 1517023 3	280 1517023 4	254 1517023 5
_restr_equal_distance_class_target_weight_param	0.040	1	13.39	158	1003 1569006 0.0400	981 1517023 0.0200	304 1572205 0.001	157 4038760 0.0020	109 1517023 0.0100	105 4088137 0.01	42 4088548 0.005	23 7059673 0.0010	20 7229210 0.008	12 4088548 0.003	8 4119732 0.0050	2 7249442 0.0500	2 7035536 0.02	1 7036857 0.04	1 4038760 0.0002	1 7131839 0.0300	1 4038760 0.0040
_restr_equal_distance_details	0.000	1	1.50	2	2 7035536 equal C41-H40 and C45-H40	1 7057659 ⏎ C1E-C2F,C2F-C3F,C3F-C3F, C1E-C2G, C2G-C3G, C3G-C3G are restrained⏎ to be equal
_restr_equal_distance_site_symmetry_1	0.000	6	6.00	6	6 7057659 1_555
_restr_equal_distance_site_symmetry_2	0.033	1	31.02	313	5303 1517023 1	4 7700431 6_553	4 7057659 1_555	2 7229210 2_577	2 7040395 12_555	2 7045624 5_666	2 7040395 16_455	2 7700431 1_455	2 7040395 15_555	2 7040395 11_455	2 7057659 2_555	2 7040395 6_565	2 7040395 2_565	2 7040395 5_555	1 7154286 3_656	1 7700431 6_453	1 7710716 3_665
_restr_parameter_atom_coefficient	0.001	4	7.80	12	39 1561480 1
_restr_parameter_atom_site_label	0.001	4	7.80	12	39 1561480 {word}	/35	2 1561480 Bi4	2 1561480 Bi2	2 1561480 Bi5	2 1561480 Bi1	1 7028752 F5B
_restr_parameter_class_class_id	0.001	1	3.40	6	5 1561480 1	3 7028752 2	3 7028752 3	2 7028752 6	2 7028752 4	2 7028752 5
_restr_parameter_class_details	0.001	1	3.40	6	15 7028752 total s.o.f. of 1	1 1561481 overall Bi occupation 1.5	1 1561480 refined Bi occupation 1.0
_restr_parameter_class_id	0.001	4	7.80	12	17 1561480 1	8 7028752 2	8 7028752 3	2 7036855 6	2 7036855 4	2 7036855 5
_restr_parameter_class_parameter_type	0.001	1	3.40	6	17 1561480 occupancy
_restr_parameter_class_target	0.001	1	3.40	6	15 7028752 1	1 1561481 1.500000	1 1561480 1.000000
_restr_parameter_class_target_weight_param	0.001	1	3.40	6	15 7028752 0	2 1561480 0.000001
_restr_parameter_id	0.001	4	7.80	12	5 1561480 4	5 1561480 2	5 1561480 3	5 1561480 1	4 1561481 5	3 7028752 6	2 7028752 12	2 7028752 11	2 7028752 10	2 7028752 9	2 7028752 8	2 7028752 7
_restr_rigid_body_atom_site_label	0.000	25	25.00	25	2 7109553 H4A	2 7109553 C4	2 7109553 H5A	2 7109553 C3	2 7109553 H3A	2 7109553 O2	2 7109553 O1	1 7109553 C5	1 7109553 N4	1 7109553 N2	1 7109553 H3wa	1 7109553 H3wb	1 7109553 C6	1 7109553 N1	1 7109553 C2	1 7109553 C1	1 7109553 N3	1 7109553 O3
_restr_rigid_body_class_id	0.000	25	25.00	25	19 7109553 1	3 7109553 2	3 7109553 3
_restr_rigid_body_id	0.000	25	25.00	25	25 7109553 {1 - 25}
_restr_rigid_body_site_symmetry	0.000	25	25.00	25	18 7109553 1_555	7 7109553 8_555
_restr_rigu_atom_site_label_1	0.025	1	67.07	768	8719 1559798 {word}	/916	212 1564262 C2
_restr_rigu_atom_site_label_2	0.025	1	67.07	768	8719 1559798 {word}	/942	199 1571370 C4
_restr_rigu_target_weight_param	0.025	1	67.07	768	5915 1559798 0.004000	1256 1567280 0.001000	855 1564262 0.002000	259 7249357 0.020000	211 4038760 0.000200	124 7060779 0.010000	53 2108882 0.003000	29 7133035 0.000400	17 7133888 0.006000
_restr_rigu_u13_diff	0.025	1	67.07	768	8719 1559798 {-0.137494 - 0.106225}
_restr_rigu_u23_diff	0.025	1	67.07	768	8719 1559798 {-0.096731 - 0.142892}
_restr_rigu_u33_diff	0.025	1	67.07	768	8719 1559798 {-0.186198 - 0.054408}
_restr_special_details	0.001	1	1.00	1	1 7036857 ⏎ Equal-distance classes 1 and 2 were refined using a single free variable⏎ (d~2~ = 1.633 * d~1~) to make the O atoms fit a regu[...]	1 7036855 ⏎ The two positions of the trifluoromethanesulfonato ligand were treated using⏎ equal-1,2- and equal-1,3-distance restraints gen[...]	1 7028852 ⏎ The same isotropic or anisotropic displacement parameters were used for O1 and ⏎ Cl1, and O2 and Cl2, respectively 	1 7028752 ⏎ Additionally, equal-1,2- and equal-1,3-distance restraints (generated using⏎ SHELXL-97 SAME intructions with standard weights)[...]
_restr_torsion_angle_target	0.004	1	6.50	25	66 1561505 0	53 1561505 180	3 1568324 2.333	2 7221149 123	2 7221149 114	1 4004019 -30	1 1568324 2.33	1 4004022 60	1 7221149 -180
_restr_torsion_atom_site_label_1	0.004	1	6.50	25	130 1561505 {word}	/39	16 1567141 C5	14 1561505 C4	8 4127722 C6	7 1567140 N1	7 1561505 C1	6 1567140 N3
_restr_torsion_atom_site_label_2	0.004	1	6.50	25	130 1561505 {word}	/43	19 1561505 C4	10 1567141 C6	10 1561505 C2	9 1567140 C7	8 1561505 C5	7 1567140 C3	7 1567140 C1	6 4127723 C8
_restr_torsion_atom_site_label_3	0.004	1	6.50	25	130 1561505 {word}	/43	13 1567140 C6	11 1561505 C5	8 1561505 C2	8 1567141 C8	8 4127722 C4	8 2021793 C3	8 1567141 C7	7 2021793 C1	5 1567140 C9
_restr_torsion_atom_site_label_4	0.004	1	6.50	25	130 1561505 {word}	/43	12 1561505 C4	11 1567140 C7	9 1567140 C1	8 1561505 C5	8 1567141 C8	7 4127722 C6	7 1561505 C2	5 4004022 C9
_restr_torsion_site_symmetry_1	0.000	1	2.00	3	1 4344945 3_555	1 4344945 2_665	1 4344945 3_665	1 2021793 5_675
_restr_torsion_site_symmetry_2	0.000	3	3.00	3	1 4344945 2_555	1 4344945 3_565	1 4344945 2_655
_restr_torsion_site_symmetry_3	0.001	1	2.50	6	2 7057829 4_575	2 1561505 5_566	1 4344945 2_555	1 4344945 3_555	1 4344945 3_565	1 4344945 2_665	1 4344945 2_655	1 4344945 3_665
_restr_torsion_site_symmetry_4	0.001	1	2.83	4	9 7057829 4_575	4 1561505 5_566	1 4344945 3_555	1 4344945 2_665	1 4344945 3_665	1 2021793 5_675
_restr_torsion_weight_param	0.004	1	6.50	25	98 1561505 0.01	28 7709372 1	4 7221149 0.05
_restr_u_iso_atom_site_label	0.011	1	12.90	79	748 1517023 {word}	/338	18 4125162 C1
_restr_u_iso_weight_param	0.011	1	13.11	79	354 4125161 0.0100	116 4087932 0.0200	82 4088452 0.1000	40 1550725 0.0050	39 1550763 0.0020	30 4348970 0.0010	21 4083866 0.01	17 1517023 0.0500	16 4342018 0.2000	12 7028752 0.02	8 4336250 0.0250	6 4083866 0.03	4 4125161 0.0400	1 7702111 0.0040	1 7056599 0.0030
_restr_u_rigid_atom_site_label_1	0.006	1	14.70	76	485 1549782 {word}	/147	12 7028752 P1
_restr_u_rigid_atom_site_label_2	0.006	1	14.70	76	485 1549782 {word}	/149	15 4132521 C5
_restr_u_rigid_details	0.000	12	21.00	30	42 7028752 SHELXL DELU
_restr_u_rigid_diff	0.006	1	14.70	76	485 1549782 {-0.068 - 0.4005}	/219	12 7055086 -0.0001
_restr_u_rigid_target_weight_param	0.006	1	14.70	76	294 4035873 0.0100	54 4035873 0.0200	42 7028752 0.01	33 1549782 0.0010	29 7122002 0.0030	22 7122002 0.0060	7 7235015 0.0050	2 7702111 0.0040	2 4121613 0.0020
_restr_u_rigid_u_parallel	0.006	1	14.70	76	485 1549782 {-0.1226 - 0.4242}	/358	42 7028752 0	4 7057543 0.0158
_restr_u_similar_atom_site_label_1	0.007	1	8.25	29	297 1516109 {word}	/138	9 4349634 C30
_restr_u_similar_atom_site_label_2	0.007	1	8.25	29	297 1516109 {word}	/159	7 4349634 C35
_restr_u_similar_atom_site_label_3	0.000	4	4.00	4	1 7022014 C3	1 7022014 C21	1 7022014 C15	1 7022014 C9
_restr_u_similar_atom_site_label_4	0.000	4	4.00	4	1 7022014 C4	1 7022014 C22	1 7022014 C16	1 7022014 C10
_restr_u_similar_atom_site_label_5	0.000	4	4.00	4	1 7022014 C23	1 7022014 C5	1 7022014 C17	1 7022014 C11
_restr_u_similar_atom_site_label_6	0.000	3	3.00	3	1 7022014 C24	1 7022014 C18	1 7022014 C12
_restr_u_similar_weight_param	0.007	1	8.37	29	113 1517023 0.0400	65 1516109 0.0100	60 7038087 0.0200	16 7122002 0.0060	14 7122004 0.0030	10 4088554 0.0040	10 7702234 0.0050	3 1549782 0.0010	1 7035536 0.0	1 7700275 0.0020
_restr_u_ueq_atom_site_label_1	0.000	1	2.00	3	1 7717545 N2	1 7062991 H2Sc	1 7062991 H2Sb	1 7062991 H2Sa
_restr_u_ueq_diff	0.000	1	2.00	3	1 7062991 0.1357	1 7062991 0.0652	1 7717545 -0.0378	1 7062991 0.0946
_restr_u_ueq_target	0.000	1	2.00	3	3 7062991 0.0700	1 7717545 0.0500
_restr_u_ueq_weight_param	0.000	1	2.00	3	4 7062991 0.1000
_riet_meas_datafile_calibrated	0.000	1	1.00	1	1 7232823 true
_riet_z_molecula_number	0.000	1	1.00	1	1 1101019 1
_rietan_i100_meas	0.000	22	93.50	165	8 7709408 {word}	179 7709408 {0 - 100}	/149	8 7709408 -
_rigaku_pref_orient_index_h	0.000	1	1.00	1	1 1551036 1
_rigaku_pref_orient_index_k	0.000	1	1.00	1	1 1551036 1
_rigaku_pref_orient_index_l	0.000	1	1.00	1	1 1551036 1
_rigaku_reference_intensity_ratio	0.005	1	1.00	1	25 1551036 {0.26 - 11.01}	/24	2 4502992 0.51	1 4502991 0.39
_rinta01_alert_3_c	0.000	1	1.00	1	1 1508136 ⏎PROBLEM: The value of Rint is greater than 0.12⏎          Rint given   0.173⏎RESPONSE: he elevated Rint can be correlated to th[...]
_rwg_local_checkcif_report	0.001	1	1.00	1	1 7126927 ⏎PLAT234_ALERT_4_B Large Hirshfeld Difference O1 --C1 .. 0.28 Ang. ⏎⏎  These atome were correctly assigned, these atoms were aff[...]	1 7126926 ⏎PLAT972_ALERT_2_A Check Calcd Residual Density 0.92A From W -4.27 eA-3 ⏎PLAT971_ALERT_2_B Check Calcd Residual Density 0.93A Fr[...]	1 4349785 ⏎PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 3.1 Ratio⏎⏎    Some of the C atoms in the phenyl rings have large[...]
_saturn70	0.000	1	1.00	1	1 7207717 (4x4
_scan_rate	0.000	1	1.00	1	2 7155790 21
_scan_width	0.000	1	1.00	1	2 7155790 0.3
_shelx_chemical_formula_moiety_comment	0.000	1	1.00	1	1 7245708 ⏎In organic chemistry, the term moiety is used to denote a portion of ⏎a molecule, which may be a functional group, or describe [...]
_shelx_estimated_absorpt_t_max	15.961	1	1.00	1	1 8104763 {text}	14 1546859 {line}	13 1551205 {word}	83053 1508696 {0 - 144.245}
_shelx_estimated_absorpt_t_min	15.962	1	1.00	1	14 1546859 {line}	13 4340895 {word}	83059 1508696 {0 - 23.84}
_shelx_f_calc_maximum	0.017	1	1.00	1	86 1508396 {60.4101 - 2691.59}
_shelx_f_squared_multiplier	0.028	1	1.00	1	140 1508396 1.000	3 3000203 1	1 4072869 100.000
_shelx_fab_checksum	2.365	1	1.00	1	5 4135264 {line}	12304 1513351 {1 - 99979}
_shelx_fab_file	2.598	1	1.00	1	13522 1513351 {text}	1 7126791 {-28 - -28}
_shelx_fcf_file	0.002	1	1.00	1	1 7703335  ⏎# ⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag ⏎# ⏎data_mrm99 ⏎_shelx_title '    mrm99 in P -1' ⏎_shelx[...]	1 7703334  ⏎# ⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag ⏎# ⏎data_mrm100 ⏎_shelx_title '    mrm100 in C 1 2/c 1' [...]	1 7059946  ⏎# ⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag ⏎# ⏎data_c28 ⏎_shelx_title ' C28 in P-1' ⏎_shelx_refln_l[...]	1 7062307  ⏎# ⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag ⏎# ⏎data_mrm118 ⏎_shelx_title '    mrm118 in P -1' ⏎_she[...]	1 7059945  ⏎# ⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag ⏎# ⏎data_c25b ⏎_shelx_title '    c25b in Pna2(1)' ⏎_shel[...]	1 4348063 ⏎#⏎# h,k,l, Fo-squared, sigma(Fo-squared), Fc and phi(calc)⏎#⏎data_SCU-7⏎_shelx_title ' SCU-7.res in P-1'⏎_shelx_refln_list_code[...]	1 7059947  ⏎# ⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag ⏎# ⏎data_c32 ⏎_shelx_title ' C32 in P-1' ⏎_shelx_refln_l[...]	1 7059712  ⏎# ⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag ⏎# ⏎data_sa7 ⏎_shelx_title '    sa7 in P -1' ⏎_shelx_ref[...]	1 4348062 ⏎⏎#⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag⏎#⏎data_SCU-6⏎_shelx_title ' SCU-6 in P-1'⏎_shelx_refln_list_[...]	1 4129181 ⏎#⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag⏎#⏎data_ma1002_fe4w2_kapii_0m_09__09_proba_sq⏎_shelx_title ' M[...]	1 4037494 ⏎⏎# ⏎# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag ⏎# ⏎data_exp_3462 ⏎_shelx_title ' CF solution in P-1' ⏎_[...]
_shelx_hkl_checksum	11.925	1	1.00	1	46 1560405 {line}	62024 1508696 {0 - 878232}
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_shelx_ins_file	0.000	1	1.00	1	1 7218854 ⏎TITL ic14870 in P-1⏎CELL 0.71073   9.4960  11.5347  11.8048  67.494  81.395  69.474⏎ZERR    2.00   0.0011   0.0013   0.0013   0[...]	1 7031791 ⏎TITL  mo_4286a_0m⏎CELL  0.71073 12.4757 14.8427 16.6276 90.000 96.250 90.000⏎ZERR  4 0.0007 0.0009 0.0009 0.000 0.002 0.000⏎LAT[...]
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_shelx_refln_list_code	0.016	1	1.00	1	84 1508396 4	1 4342998 6
_shelx_res_checksum	22.809	1	1.00	1	20 2019848 {text}	5 4089444 {line}	118701 1508696 {0 - 99998}
_shelx_res_file	23.081	1	1.00	1	120134 1508696 {text}	8 2020817 {word}
_shelx_res_file_2n	0.000	1	1.00	1	1 4033928 ⏎TITL gbh49ltb in Pnma⏎CELL 0.71073  17.248603  10.178669   6.171469  90.0000  90.0000  90.0000⏎ZERR    4.00   0.000240   0.0001[...]
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_shelx_shelxl_version_number	16.716	1	1.00	1	2 2311792 {line}	86998 1518013 {word}	8 1544761 {97 - 20183}	/37	35480 1518013 2014/7	29725 1549490 2018/3	9273 1544946 2016/6	5541 1546907 2017/1	2480 1548933 2018/1
_shelx_space_group_comment	24.282	1	1.00	1	126389 1508696 {text}	1 1546102 {word}	/90	115251 1508887 ⏎The symmetry employed for this shelxl refinement is uniquely defined⏎by the following loop, which should always be used as a so[...]	10773 1508696  ⏎The symmetry employed for this shelxl refinement is uniquely defined ⏎by the following loop, which should always be used as a [...]	72 1530694 ⏎The symmetry employed for this shelxl refinement is uniquely defined ⏎by the following loop, which should always be used as a s[...]
_shelx_title	0.014	1	1.00	1	72 1508396 {line}	/72	1 1548024  ptpivox in C2/c 2000/11/27 10:46:28 014 KENX
_shelxl-olex2_refinement_description	0.000	1	1.00	1	1 7021919 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups, All C(H,H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups, All O(H) groups, [...]
_shelxl_hkl_file	0.059	1	1.00	1	309 1516609 {text}	/303	3 7039943 ⏎   0   0  -3   22.67   24.84   1 0.55278-0.56315-0.82630 0.82630-0.10791-0.00898⏎   0   0   3   11.54   41.95   1 0.50084-0.490[...]
_shelxl_refinement_description	0.000	1	1.00	1	1 7021918 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups, All C(H,H) groups, All N(H,H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups[...]
_shelxl_res_file	0.061	1	1.00	1	316 1516609 {text}	/312	2 7117652 ⏎⏎    shelxl.res created by SHELXL-2014/7⏎⏎TITL 20150409_KPt(ptpy)(CN)2_2⏎CELL  0.71075 19.74300 12.19700 14.50900 90.00000 108.[...]
_shelxl_version_number	5.508	1	1.00	1	1 1540381 {text}	27023 1508696 {word}	1647 1542456 {2.012e-06 - 2014}	/54	8783 1512311 2013-4	5448 1516115 2014-3	5307 1517816 2014/6	3542 1512293 2013-2	1765 1512263 2013-3	751 1513831 2014-1
_shelxs_shelxl_version_number	0.000	1	1.00	1	1 7225563 2008
_shelxs_submission_special_instruction	0.000	1	1.00	1	1 7225563 ⏎loop_⏎ _refln_index_h⏎ _refln_index_k⏎ _refln_index_l⏎ _refln_F_squared_mean⏎ _refln_F_squared_sigma⏎  -9  -1  -3    9.45    1.[...]
_shlex_exptl_absorpt_correction_t_max	0.000	1	1.00	1	1 4087929 0.7787
_shlex_exptl_absorpt_correction_t_min	0.000	1	1.00	1	1 4087929 0.7502
_site	0.015	1	1.00	1	80 1569004 XU
_smtbx_masks_special_details	0.192	1	1.00	1	988 1513724 {text}	10 7034397 {line}	1 7129273 {word}	/990	3 7713420 ⏎A solvent mask was calculated and 1090 electrons were ⏎found in a volume of 7840\%A^3^ in 2 voids per unit cell. ⏎This is consi[...]
_smtbx_masks_void_average_x	1.067	1	4.96	429	27569 1503625 {-1 - 1}
_smtbx_masks_void_average_y	1.067	1	4.96	429	27569 1503625 {-0.999 - 1}
_smtbx_masks_void_average_z	1.067	1	4.96	429	27569 1503625 {-1 - 1}
_smtbx_masks_void_content	0.358	1	2.55	37	10 7046200 {text}	4334 1549502 {line}	405 1546100 {word}
_smtbx_masks_void_count_electrons	1.067	1	4.96	429	27569 1503625 {-14.6 - 90778.5}
_smtbx_masks_void_nr	1.067	1	4.96	429	27569 1503625 {1 - 429}	/429	5554 1503625 1	3949 1503625 2	2654 1503625 3	2270 1513724 4	1491 1513724 5	1329 1515254 6
_smtbx_masks_void_probe_radius	0.514	1	1.00	1	2673 1550823 {0 - 5}	/26	2593 1550823 1.2	16 1565193 1.0
_smtbx_masks_void_truncation_radius	0.514	1	1.00	1	2632 1550823 1.2	11 1570958 1.0	5 1567322 0.2	5 7126706 0.8	4 7123659 1.5	4 7063313 1.1	2 7715888 1.45	1 7708933 0.01	1 7716853 2.0	1 7707473 0.0	1 1564638 1.4	1 7705850 1.3	1 7132141 3.0	1 4134824 0.1	1 7131966 2.4	1 7713210 1.20	1 7715887 1.42
_smtbx_masks_void_volume	1.067	1	4.96	429	27569 1503625 {0 - 398145}
_solution_special_details	0.001	1	1.00	1	1 7030864  ⏎The powder X-ray diffraction pattern of (TMA)2HP3O9 was recorded at⏎298 K on a STOE Stadi P powder diffractometer (STOE, Darms[...]	1 4106492  ⏎A structure solution was performed with the TOPAS package ⏎using the charge-flipping algorithm and difference fourier⏎synthese[...]	1 4121091  ⏎A structure solution was performed with the TOPAS package ⏎using the charge-flipping algorithm and difference fourier⏎synthese[...]	1 4039020  ⏎The powder X-ray diffraction pattern of [H3CNH3]B5O6(OH)4.CH3NHCOH was recorded at⏎298 K on a STOE Stadi P powder diffractomet[...]	1 3000203  ⏎?
_solved_by	0.007	1	1.00	1	31 1100689 Simon Hernandez-Ortega	5 4083376 SimonHO	1 7020106 Dr. Marcos Flores-Alamo
_solvent_accessible_voids	0.000	1	1.00	1	1 7234093 ⏎The unit cell contains one methylene chloride molecule⏎which has been treated as a diffuse contribution to⏎the overall scatteri[...]
_solvent_exptl_crystal_recrystallization_method	0.085	1	1.00	1	146 1543372 {line}	296 1543194 {word}	/204	20 1543705 THF
_solvent_mask_void_average_x	0.000	1	2.50	4	2 1560620 0.250	1 1560620 0.750	1 1560620 -0.250	1 1560619 -0.058
_solvent_mask_void_average_y	0.000	1	2.50	4	2 1560620 0.750	2 1560620 0.250	1 1560619 -0.152
_solvent_mask_void_average_z	0.000	1	2.50	4	1 1560620 -0.661	1 1560620 -0.718	1 1560620 -0.948	1 1560620 -0.544	1 1560619 -0.238
_solvent_mask_void_content	0.000	1	2.50	4	4 1560620  DMF and water of crystallisation	1 1560619  DMF and ethanol crystallisation molecules
_solvent_mask_void_count_electrons	0.000	1	2.50	4	2 1560620 236.9	1 1560620 62.6	1 1560620 62.9	1 1560619 801.2
_solvent_mask_void_nr	0.000	1	2.50	4	2 1560619 1	1 1560620 4	1 1560620 2	1 1560620 3
_solvent_mask_void_volume	0.000	1	2.50	4	2 1560620 227.2	2 1560620 833.3	1 1560619 2787.8
_space_group.IT_number	0.032	1	1.00	1	164 1502888 {1 - 176}	/22	53 1503002 14	32 1502888 2	19 4025079 4	15 1503375 19	13 1508141 15	7 4068362 61
_space_group.centring_type	0.083	1	1.00	1	284 1502888 P	118 1550262 primitive	19 1504215 C	7 1561376 C-centered	2 1508141 I	1 4121366 R
_space_group.name_H-M_alt_description	0.000	1	1.00	1	1 7040437 ⏎With reference to International Tables for Crystallography,⏎Volume A, Fifth Edition, Ed. Th. Hahn, this is Space Group⏎88, Orig[...]
_space_group.reference_setting	0.002	1	1.00	1	2 1568391 065:-C 2 2	1 1568396 053:-P 2ac 2	1 1568394 035:C 2 -2	1 1568393 051:-P 2a 2a	1 1568397 012:-C 2y	1 1568395 021:C 2 2	1 1568392 191:-P 6 2	1 1568398 067:-C 2a 2
_space_group.transform_Pp_abc	0.002	1	1.00	1	9 1568391 a,b,c;0,0,0
_space_group_IT_number	99.341	1	1.00	1	517085 1000000 {1 - 230}	/230	157697 1000000 14	120556 1000004 2	41645 1000007 15	27227 1000001 19	20860 1000131 4
_space_group_crystal_system	28.221	1	1.00	1	73768 1000003 monoclinic	40233 1004005 triclinic	23000 1000031 orthorhombic	3761 1010312 tetragonal	3326 1010267 trigonal	1554 1000028 cubic	1243 1100919 hexagonal	6 1551317 rhombohedral	2 7715663 orthorombic
_space_group_name_H-M_alt	34.050	1	1.00	1	177205 1000003 {line}	33 1548138 {word}	/490	46017 1000018 P -1	32053 1000003 P 1 21/c 1	23935 1000020 P 1 21/n 1	13045 1000007 C 1 2/c 1	10247 1100844 P 21 21 21	8176 1100668 P 1 21 1
_space_group_name_Hall	34.078	1	1.00	1	177380 1000003 {line}	2 7049478 {word}	/435	46262 1000018 -P 1	32212 1000003 -P 2ybc	24079 1000020 -P 2yn	13130 1000007 -C 2yc	10318 1100844 P 2ac 2ab	8239 1100668 P 2yb
_space_group_name_h-m	0.000	1	1.00	1	1 1571099 I-4m2	1 1571098 Cccm
_space_group_ssg_IT_number	0.001	1	1.00	1	4 1562192 87	1 2101146 64.3
_space_group_ssg_name	0.049	1	1.00	1	4 2102944 {line}	252 1101062 {word}	/101	16 1556743 C2/c(0\b0)s0	14 2310735 X21/b(\a\b0)00	13 2100549 C2/m(\a0\g)0s	13 2104433 R-3(00\g)0	13 2104133 X2/m(\a0\g)0s	8 2310034 R31(00\g)ts
_space_group_ssg_name_IT	0.000	1	1.00	1	1 2104389 P 21/m (0 \b 0) s 0	1 2101146 A b m a (\a 0 1) 0 0 0
_space_group_ssg_name_WJJ	0.000	1	1.00	1	1 4331458 P-42_1m(a,a,0)00s(-a,a,0)000
_space_group_symop.magn_id	0.001	4	107.33	192	644 2021858 {1 - 192}
_space_group_symop_id	3.329	1	6.82	192	118226 1000003 {-12 - 192}	/204	17326 1000003 1	17137 1000003 2	11926 1000003 3	11901 1000003 4	4490 1000007 5
_space_group_symop_operation_xyz	31.943	1	9.74	192	784899 1000003 {line}	834711 1000007 {word}
_space_group_symop_ssg_id	0.056	1	11.91	36	3442 1101062 {1 - 36}	/36	289 1101062 1	288 1101062 2	275 1101062 4	275 1101062 3	235 1101062 6	235 1101062 8	235 1101062 5	235 1101062 7	128 1101062 9
_space_group_symop_ssg_operation_algebraic	0.056	1	11.91	36	3442 1101062 {word}	/731	250 1101062 x1,x2,x3,x4	181 1101062 -x1,-x2,-x3,-x4	77 1551314 x1+1/2,x2+1/2,x3,x4
_squeeze	0.000	1	1.00	1	1 7117286 ⏎RESULTS (APPEND TO CIF)⏎⏎The SQUEEZE routine of the program Platone was used⏎in order to eliminate badly disordered organic cat[...]
_squeeze_void_nr	0.000	1	1.00	1	1 7024644 1
_stoe_detector_distance	0.017	1	1.00	1	37 1567585 40.0 mm	24 1569671 60.0 mm	11 1568523 80.0 mm	5 7710530 110.0 mm	5 1568519 100.0 mm	2 7130572 130.0 mm	2 7130566 125.0 mm	1 7710540 120.0 mm	1 7133085 70.0 mm	1 1572976 50.0 mm	1 7716619 85.0 mm
_stoe_detector_pixelsize_x	0.017	1	1.00	1	43 1567585 0.075 mm	30 1568726 0.172 mm	17 7130566 0.150 mm
_stoe_detector_pixelsize_y	0.017	1	1.00	1	43 1567585 0.075 mm	30 1568726 0.172 mm	17 7130566 0.150 mm
_stoe_detector_size_x	0.017	1	1.00	1	33 1567585 8.0 cm	20 1568726 8.4 cm	17 7130566 34.0 cm	10 1570581 7.0 cm	6 1568523 15.5 cm	4 1572561 7.7 cm
_stoe_detector_size_y	0.017	1	1.00	1	33 1567585 7.7 cm	20 1568726 10.6 cm	17 7130566 34.0 cm	10 1570581 8.4 cm	6 1568523 16.2 cm	4 1572561 3.8 cm
_stoe_evaluation_integration_a	0.017	1	1.00	1	90 1567585 {4 - 21.4}	/25	15 1567585 5.6	14 7130566 12.0	9 1568726 6.0	7 1572827 8.0	7 1572254 18.0	5 1569671 5.5	5 1568519 10.1	4 1567587 7.2
_stoe_evaluation_integration_b	0.017	1	1.00	1	90 1567585 {-2 - 10}	/21	22 1572337 0.0	16 1567585 -1.0	7 1571895 0.1	6 1568519 -0.1	6 1568523 0.4	6 1568726 0.5	5 1570581 -2.0	4 1572254 1.0
_stoe_evaluation_integration_ems	0.017	1	1.00	1	90 1567585 {0.008 - 0.05}	/22	19 1572252 0.012	17 1568519 0.014	12 1567586 0.017	10 1571780 0.010	7 1567589 0.020	3 7131847 0.011
_stoe_evaluation_lana_bis_l_even_max	0.017	1	1.00	1	89 1567585 -	1 7716619 4
_stoe_evaluation_lana_bis_l_odd_max	0.017	1	1.00	1	89 1567585 -	1 7716619 1
_stoe_evaluation_lana_bos_l_even_max	0.017	1	1.00	1	62 1567586 4	13 1567589 -	12 1567585 6	3 7133085 8
_stoe_evaluation_lana_bos_l_odd_max	0.017	1	1.00	1	62 1567586 1	13 1567589 -	12 1567585 3	3 7133085 5
_stoe_evaluation_lana_completeness	0.017	1	1.00	1	90 1567585 {64 - 99.8}	/62	5 7133806 98.7	5 1567588 98.8	4 1571895 97.4
_stoe_evaluation_lana_dxs_max_order	0.017	1	1.00	1	44 1567585 1	33 1567589 -	13 1568726 3
_stoe_evaluation_lana_dys_max_order	0.017	1	1.00	1	43 1567585 1	34 1567589 -	13 1568726 3
_stoe_evaluation_lana_fs_max_order	0.017	1	1.00	1	84 1567585 3	2 7715827 8	2 1572561 -	1 7717498 4	1 1572254 2
_stoe_evaluation_lana_max_2theta_available	0.017	1	1.00	1	90 1567585 {51.6 - 147.6}	/67	4 7246702 145.8
_stoe_evaluation_lana_max_2theta_desired	0.017	1	1.00	1	90 1567585 {51.6 - 146.7}	/66	4 7246702 145.8
_stoe_evaluation_lana_mean_redundancy	0.017	1	1.00	1	90 1567585 {1.8 - 14.1}	/44	7 1569671 2.6	5 1572416 2.4	4 1567587 4.4
_stoe_evaluation_lana_number_refls_after_or	0.017	1	1.00	1	90 1567585 {5757 - 156108}	/88	2 7710531 49318
_stoe_evaluation_lana_number_refls_outliers	0.017	1	1.00	1	90 1567585 {0 - 39133}	/87	2 7710531 4300
_stoe_evaluation_lana_number_refls_total	0.017	1	1.00	1	90 1567585 {6282 - 186258}	/88	2 7710531 53618
_stoe_evaluation_lana_number_refls_unique	0.017	1	1.00	1	90 1567585 {1081 - 59668}	/88	2 7710531 7763
_stoe_evaluation_lana_number_refls_written	0.017	1	1.00	1	90 1567585 {5757 - 156108}	/88	2 7710531 49318
_stoe_evaluation_lana_or_c1	0.017	1	1.00	1	81 1567585 0.035	9 1572252 0.050
_stoe_evaluation_lana_or_c2	0.017	1	1.00	1	90 1567585 0
_stoe_evaluation_lana_or_c3	0.017	1	1.00	1	90 1567585 0
_stoe_evaluation_lana_or_c4	0.017	1	1.00	1	81 1567585 0.7	9 1572252 1.0
_stoe_evaluation_lana_point_group	0.017	1	1.00	1	42 1567585 2/m	33 1568726 -1	6 1568519 mmm	3 7710538 mm2	2 1572561 222	1 7716196 2	1 7716618 1	1 1572631 3	1 1572630 -3
_stoe_evaluation_lana_table	0.017	1	1.00	1	90 1567585 {text}	/88	2 7710531 ⏎#----------------------------------------------------------------------------⏎2Theta           5.5   11.5   17.5   23.5   29.5 [...]
_stoe_measurement_identifier	0.017	1	1.00	1	80 1567585 {word}	10 1568726 {1 - 3}	/81	6 1569671 1	3 1568726 2
_stoe_measurement_max_exposure_per_frame	0.017	1	1.00	1	90 1567585 {line}	/33	9 1570580 5.0 s	8 1569671 1.0 s	8 1567589 10.0 s	6 1567586 20.0 s	5 1572416 180.0 s	5 1572629 6.0 s	4 1568870 60.0 s
_stoe_measurement_mean_exposure_per_frame	0.017	1	1.00	1	90 1567585 {line}	/54	7 1569671 1.0 s	5 1572416 180.0 s	5 1567589 10.0 s	4 1568870 60.0 s
_stoe_measurement_min_exposure_per_frame	0.017	1	1.00	1	90 1567585 {line}	/29	18 1567585 2.0 s	16 1569671 1.0 s	5 1572416 180.0 s	5 1567589 10.0 s	4 1568870 60.0 s
_stoe_measurement_total_exposure_time	0.017	1	1.00	1	90 1567585 {line}	/81	3 7710532 12.0 h
_stoe_measurement_total_frame_number	0.017	1	1.00	1	90 1567585 {140 - 15777}	/84	5 7710531 360	2 7710530 329
_stoe_measurement_total_run_number	0.017	1	1.00	1	90 1567585 {1 - 99}	/46	11 7130566 2	4 1567585 34
_stoe_measurement_tube_power	0.017	1	1.00	1	42 1567585 50.0 W	18 1568726 30.0 W	11 7710530 1.5 kW	10 1568523 250 W	7 1568519 49.8 W	1 7717498 0.0 W	1 7716619 43.6 W
_structure_special_details	0.001	1	1.00	1	5 7041760 ⏎ This structure is part of a multi-temperature experiment.
_submission_special_instructions	0.001	1	1.00	1	3 7059624 No special instructions were received
_sydney_internal_check_and_archive_date	0.003	1	1.00	1	3 4038891 2019-05-23	1 1570567 2018-09-19	1 7158151 2020-01-07	1 1570563 2019-12-17	1 1558874 2020-01-22	1 7159230 2020-01-13	1 1558873 2020-01-30	1 1558360 2019-03-05	1 1570564 2018-09-11	1 1558359 2019-02-27	1 1570562 2018-10-05	1 1558358 2019-03-11
_sydney_internal_check_user	0.003	1	1.00	1	14 1558358 wlew0588
_sydney_internal_client_code	0.003	1	1.00	1	4 1570562 dm1	3 4038891 mkr	3 1558358 SNB	2 1558873 xwu	1 7159230 mmet	1 7158151 PMH
_sydney_internal_client_email	0.003	1	1.00	1	3 4038891 mkor7275@uni.sydney.edu.au	3 1570562 mahendiran.dharmasivam@sydney.edu.au	3 1558358 stuart.berry@sydney.edu.au	2 1558873 xiwu7916@chem.usyd.edu.au	1 7159230 Mohamed Metwaly	1 7158151 phaw1541@chem.usyd.edu.au	1 1570563 mdha3758@chem.usyd.edu.au
_sydney_internal_client_name	0.003	1	1.00	1	4 1570562 Mahendiran Dharmasivam	3 4038891 Marat Korsik	3 1558358 Stuart Berry	2 1558873 Xin Wu	1 7159230 mmet5356@chem.usyd.edu.au	1 7158151 Paige Hawkins
_sydney_internal_collection_date	0.003	1	1.00	1	2 1558358 2019-02-25	1 4038892 2019-05-03	1 4038891 2018-08-01	1 7159230 2019-12-19	1 4038893 2018-05-07	1 1570562 2018-09-24	1 7158151 2018-05-24	1 1570564 2018-09-10	1 1558874 2020-01-21	1 1570567 2018-09-17	1 1570563 2019-11-29	1 1558873 2020-01-24	1 1558359 2019-02-21
_sydney_internal_collection_user	0.003	1	1.00	1	12 1558358 wlew0588	2 4038891 petert
_sydney_internal_process_date	0.003	1	1.00	1	1 7159230 2020-01-13	1 1558358 2019-03-06	1 1558873 2020-01-28	1 1558359 2019-02-25	1 1558360 2019-02-26	1 4038893 2019-05-22	1 1558874 2020-01-22	1 1570562 2018-09-27	1 1570563 2019-12-12	1 1570564 2018-09-10	1 1570567 2018-09-19	1 4038892 2019-05-06	1 4038891 2019-05-23	1 7158151 2020-01-07
_sydney_internal_process_user	0.003	1	1.00	1	14 1558358 wlew0588
_sydney_internal_refine_date	0.003	1	1.00	1	1 7159230 2020-01-13	1 1558358 2019-03-11	1 1558359 2019-02-26	1 4038893 2019-05-22	1 1558360 2019-03-05	1 1570563 2019-12-13	1 1558873 2020-01-28	1 1558874 2020-01-22	1 1570564 2018-09-10	1 1570567 2018-09-19	1 1570562 2018-10-04	1 4038892 2019-05-07	1 4038891 2019-05-23	1 7158151 2020-01-07
_sydney_internal_refine_user	0.003	1	1.00	1	14 1558358 wlew0588
_sydney_internal_solution_date	0.003	1	1.00	1	1 7159230 2020-01-13	1 1558358 2019-03-11	1 1558359 2019-02-25	1 4038893 2019-05-22	1 1558360 2019-03-01	1 1570563 2019-12-12	1 1558873 2020-01-28	1 1570562 2018-09-27	1 1558874 2020-01-22	1 1570564 2018-09-10	1 1570567 2018-09-19	1 4038892 2019-05-07	1 4038891 2019-05-23	1 7158151 2020-01-07
_sydney_internal_solution_user	0.003	1	1.00	1	14 1558358 wlew0588
_sydney_internal_submission_code	0.003	1	1.00	1	1 7159230 pag19_s1966	1 1558359 kaj19_s1742	1 1570562 drr18_s1677	1 4038893 mht18_s1612	1 1558360 kaj19_s1746	1 1558873 pag20_s1972	1 1558874 pag20_s1973	1 1570564 drr18_s1671	1 1570563 drr19_s1943	1 4038891 mht18pt5_s1649	1 1558358 kaj19_s1741_2	1 1570567 drr18_s1675	1 4038892 mht19_s1787	1 7158151 rjp18_s1634
_sydney_internal_submission_date	0.003	1	1.00	1	2 1558358 2019-02-15	1 4038892 2019-05-01	1 1570567 2018-09-12	1 1570564 2018-09-03	1 1570563 2019-11-07	1 1570562 2018-09-21	1 4038891 2015-07-30	1 1558874 2020-01-13	1 1558873 2020-01-14	1 7159230 2019-12-11	1 7158151 2018-04-24	1 4038893 2017-11-28	1 1558359 2019-02-14
_sydney_internal_submission_number	0.003	1	1.00	1	1 7159230 s1966	1 1558358 s1741	1 4038891 s1649	1 1558359 s1742	1 1558873 s1972	1 1558874 s1973	1 1570562 s1677	1 1570563 s1943	1 1570564 s1671	1 1570567 s1675	1 1558360 s1746	1 4038893 s1612	1 4038892 s1787	1 7158151 s1634
_sydney_internal_supervisor_code	0.003	1	1.00	1	4 1570562 drr	3 4038891 mht	3 1558873 pag	3 1558358 kaj	1 7158151 rjp
_sydney_internal_supervisor_name	0.003	1	1.00	1	4 1570562 Des Richardson	3 4038891 Matt Todd	3 1558873 Phil Gale	3 1558358 Kate Jolliffe	1 7158151 Richard Payne
_symmetry_Int_Tables_number	9.050	1	1.00	1	47105 1000002 {1 - 230}	/226	13317 1000002 14	10725 1000023 2	3383 1000035 15	2839 1000129 19	2008 1000131 4
_symmetry_absolute_configuration	0.000	1	1.00	1	1 1566109 ad
_symmetry_cell_setting	61.357	1	1.00	1	47 1504358 {line}	319297 1000000 {word}	28 1506535 {-1 - 14}	/132	159382 1000000 monoclinic	81459 1000018 triclinic	52835 1000001 orthorhombic	9449 1000048 tetragonal
_symmetry_equiv_pos_as_xyz	67.434	1	9.47	192	1560651 1000000 {line}	1762980 1000001 {word}
_symmetry_equiv_pos_site_id	3.249	1	11.47	192	193975 1000023 {-324 - 324}	/337	16912 1000023 1	16641 1000023 2	12160 1000508 3	12076 1000508 4	5102 1000508 6
_symmetry_point_group_name_h-m	0.000	1	1.00	1	1 4503808 42
_symmetry_space_group_name_H-M	83.526	1	1.00	1	434731 1000000 {line}	36 1100001 {word}	/619	98177 1000004 P -1	74847 1000019 P 1 21/c 1	52656 1000000 P 1 21/n 1	33179 1000007 C 1 2/c 1	22448 1000001 P 21 21 21	16659 1000131 P 1 21 1
_symmetry_space_group_name_Hall	80.799	1	1.00	1	420563 1000000 {line}	7 2100373 {word}	/530	95057 1000004 -P 1	72525 1000019 -P 2ybc	51104 1000000 -P 2yn	32016 1000007 -C 2yc	21800 1000001 P 2ac 2ab	16179 1000131 P 2yb
_symmetry_space_group_name_h-m_alt	0.000	1	1.00	1	1 2312718 P -1
_symmetry_space_group_name_mrl	0.000	1	1.00	1	1 1532833 P2_12_12_1
_tcod_model	0.000	1	1.00	1	1 3000024 DFT
_tcod_software_package	0.000	1	1.00	1	1 3000024 WIEN2k
_tcod_software_package_version	0.000	1	1.00	1	1 3000024 12.1
_thetm01_1	0.000	1	1.00	1	2 4518789 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575⏎         Calculated sin(theta_max)/wavelength =    0.5551⏎R[...]
_thetm01_alert_3_a	0.001	1	1.00	1	1 7220754 ⏎Problem: The value of sine(theta_max)/wavelength is less than 0.550⏎Calculated sin(theta_max)/wavelength = 0.5256⏎Response: Sin[...]	1 7118344 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less ⏎than 0.550⏎RESPONSE: The crystal diffracted weakly at high resolution[...]	1 4338448 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less ⏎than 0.550⏎RESPONSE:⏎This is yet another common alert in polyoxotungs[...]	1 4132261 ⏎Problem: ALERT: The value of sine(theta_max)/wavelength is less than 0.550⏎ Calculated sin(theta_max)/wavelength = 0.4854⏎⏎Resp[...]	1 4120480 ⏎Problem: The value of sine(theta_max)/wavelength is less than 0.550⏎            Calculated sin(theta_max)/wavelength =    0.499[...]
_thetm01_alert_3_a_compound_3	0.000	1	1.00	1	1 1554028 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550⏎Calculated sin(theta_max)/wavelength =    0.4999⏎RESPONSE: [...]
_thetm01_alert_3_b	0.001	1	1.00	1	1 7030118 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575⏎Calculated sin(theta_max)/wavelength = 0.5704⏎⏎RESPONSE: Th[...]	1 7030117 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575⏎Calculated sin(theta_max)/wavelength = 0.5702⏎⏎RESPONSE: Th[...]	1 4132257 ⏎Problem: The value of sine(theta_max)/wavelength is less than 0.575⏎            Calculated sin(theta_max)/wavelength =    0.555[...]	1 4129763 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less ⏎than 0.575 Calculated sin(theta_max)/wavelength =    0.5555⏎RESPONSE:[...]
_time_per_frame_seconds	0.007	1	1.00	1	13 4068684 10	8 7002668 25	8 4314407 20	4 4065647 30	3 4314405 15	2 4070475 35	1 4070473 40
_title	0.001	1	1.00	1	3 1549481 ⏎Guest-Modulated Room Temperature Spin Crossover with Wide Hysteresis in a⏎2-D Hofmann-Type Material	1 7009395 ⏎⏎Ternary adduct {[W(CN)8]3-,[Pt(en)2]2+,[W(CN)8]3-} in aqueos solution⏎⏎and crystal struture of [Pt(en)2]3[W(CN)8]2.4H2O with i[...]
_topol_atom.atom_label	0.007	2	2.95	5	33 1570658 O1	33 1570660 C1	14 1570660 N1	13 1570662 C2	5 1570655 S1	5 1570659 O2	4 1570655 S2	3 1570655 S3	1 1570675 C3	1 1570656 S4	1 1570654 V3	1 1570654 V2	1 1570654 V1
_topol_atom.element_symbol	0.007	2	2.95	5	47 1570660 C	38 1570658 O	14 1570660 N	13 1570655 S	3 1570654 V
_topol_atom.id	0.007	2	2.95	5	39 1570654 2	39 1570654 1	28 1570654 3	7 1570656 4	2 1570675 5
_topol_atom.node_id	0.007	2	2.95	5	39 1570654 2	39 1570654 1	28 1570654 3	7 1570656 4	2 1570675 5
_topol_link.distance	0.008	2	5.35	45	230 1570654 {0.3849 - 2.554}	/153	15 7242958 0.970	6 1570663 1.0005
_topol_link.multiplicity	0.007	2	3.08	8	20 1570660 12	20 1570655 8	19 1570660 24	17 1570662 48	10 1570654 4	9 1570666 6	8 1570659 16	6 1570657 18	4 1570654 2	2 1570661 3	2 1570657 9	2 1570670 96	1 1570689 32
_topol_link.node_id_1	0.007	2	3.08	8	90 1570654 1	29 1570655 2	1 1570675 3
_topol_link.node_id_2	0.007	2	3.08	8	45 1570654 3	37 1570654 2	23 1570654 1	12 1570656 4	3 1570675 5
_topol_link.node_label_1	0.001	12	27.50	45	110 7242958 {word}	/51	8 7242958 C1	7 7242958 C2	6 7242958 C3	4 7242960 C6
_topol_link.node_label_2	0.001	12	27.50	45	110 7242958 {word}	/32	9 7242958 Ag1	6 7242959 C3	6 7242960 N6	6 7242958 N2	6 7242960 C8	5 7242960 C7
_topol_link.site_symmetry_symop_1	0.001	12	27.50	45	110 7242958 1
_topol_link.site_symmetry_symop_2	0.001	12	27.50	45	96 7242958 1	7 7242958 2	3 7242958 3	2 7242958 4	1 7242960 7	1 7242960 5
_topol_link.site_symmetry_translation_1_x	0.001	12	27.50	45	110 7242958 0
_topol_link.site_symmetry_translation_1_y	0.001	12	27.50	45	110 7242958 0
_topol_link.site_symmetry_translation_1_z	0.001	12	27.50	45	110 7242958 0
_topol_link.site_symmetry_translation_2_x	0.001	12	27.50	45	95 7242958 0	12 7242958 1	2 7242961 -1	1 7242961 2
_topol_link.site_symmetry_translation_2_y	0.001	12	27.50	45	96 7242958 0	11 7242958 1	2 7242961 -1	1 7242961 2
_topol_link.site_symmetry_translation_2_z	0.001	12	27.50	45	95 7242958 0	12 7242958 1	3 7242958 -1
_topol_link.symop_id_1	0.007	2	3.08	8	120 1570654 1
_topol_link.symop_id_2	0.007	2	3.08	8	31 1570654 1	19 1570654 2	14 1570655 4	14 1570654 3	10 1570655 6	7 1570670 13	5 1570662 5	3 1570657 9	3 1570663 17	2 1570672 25	2 1570657 11	2 1570662 15	2 1570655 8	1 1570657 10	1 1570655 7	1 1570671 28	1 1570663 18	1 1570663 16	1 1570679 66
_topol_link.translation_1_x	0.007	2	3.08	8	120 1570654 0
_topol_link.translation_1_y	0.007	2	3.08	8	120 1570654 0
_topol_link.translation_1_z	0.007	2	3.08	8	120 1570654 0
_topol_link.translation_2_x	0.007	2	3.08	8	98 1570654 0	17 1570655 1	5 1570656 -1
_topol_link.translation_2_y	0.007	2	3.08	8	98 1570654 0	18 1570654 1	4 1570655 -1
_topol_link.translation_2_z	0.007	2	3.08	8	94 1570654 0	17 1570665 1	9 1570655 -1
_topol_link.type	0.008	2	5.35	45	120 1570654 v	110 7242958 V
_topol_link.voronoi_solid_angle	0.007	2	3.08	8	120 1570654 0.00
_topol_node.id	0.007	2	2.95	5	39 1570654 2	39 1570654 1	28 1570654 3	7 1570656 4	2 1570675 5
_topol_node.label	0.007	2	2.95	5	33 1570658 O1	33 1570660 C1	14 1570660 N1	13 1570662 C2	5 1570655 S1	5 1570659 O2	4 1570655 S2	3 1570655 S3	1 1570675 C3	1 1570656 S4	1 1570654 V3	1 1570654 V2	1 1570654 V1
_total_number_of_frames	0.007	1	1.00	1	39 4065647 {750 - 5460}	/28	4 7013629 2450	4 4070474 2460	4 4068684 3660	3 4065647 2220	1 7000502 1500
_twin_dimensionality	0.003	1	1.00	1	14 1571754 triperiodic
_twin_formation_mechanism	0.003	1	1.00	1	14 1571754 gt
_twin_individual_id	0.816	1	2.08	6	4250 1529316 2	4229 1529316 1	204 1544071 3	109 1549655 4	18 1551903 5	12 2107629 6	1 7039485 platon_squeeze_details
_twin_individual_mass_fraction_refined	0.812	2	2.08	6	1 7039485 {text}	2 7714664 {word}	8795 1529316 {-17.8232 - 18.8232}
_twin_individual_reflns_isolated	0.000	2	2.00	2	1 7714664 78292	1 7714664 79381
_twin_individual_reflns_overlapped	0.000	2	2.00	2	2 7714664 26196
_twin_individual_twin_lattice_type	0.080	1	2.10	4	440 1543057 nmt	415 1543057 ref	15 4003409 mt_II	3 7715643 0	1 7716260 mt2	1 7116132 pmt
_twin_individual_twin_matrix_11	0.141	1	2.20	6	1 7714664 {word}	1613 1543057 {-1.0198 - 1.0765}	/307	430 1543057 1.0000	342 1543782 1	221 1545111 -1	22 1551042 -0.9999
_twin_individual_twin_matrix_12	0.141	1	2.20	6	1 7714664 {word}	1613 1543057 {-2.0274 - 1.5313}	/289	626 1543782 0	443 1543057 0.0000	24 1545593 -0.0001
_twin_individual_twin_matrix_13	0.141	1	2.20	6	1 7714664 {word}	1613 1543057 {-1.81 - 3}	/377	568 1543782 0	441 1543057 0.0000	34 1545593 -0.0001
_twin_individual_twin_matrix_21	0.141	1	2.20	6	1 7714664 {word}	1613 1543057 {-2.2022 - 3}	/341	619 1543782 0	440 1543057 0.0000	22 1550075 -0.0001
_twin_individual_twin_matrix_22	0.141	1	2.20	6	1 7714664 {word}	1613 1543057 {-1.0066 - 1.0848}	/267	430 1543057 1.0000	350 1543782 1	267 1543782 -1	31 1561294 -1.0000
_twin_individual_twin_matrix_23	0.141	1	2.20	6	1 7714664 {word}	1613 1543057 {-3.0035 - 3.0044}	/301	635 1543782 0	440 1543057 0.0000	22 1545593 -0.0001
_twin_individual_twin_matrix_31	0.141	1	2.20	6	1 7714664 {word}	1613 1543057 {-2.4747 - 1.5027}	/513	552 1543782 0	429 1543057 0.0000	13 1561294 -0.0005
_twin_individual_twin_matrix_32	0.141	1	2.20	6	1 7714664 {word}	1613 1543057 {-2 - 2.6095}	/350	641 1543782 0	432 1543057 0.0000	22 1559577 -0.0001
_twin_individual_twin_matrix_33	0.141	1	2.20	6	1 7714664 {word}	1613 1543057 {-1.0272 - 1.1057}	/332	434 1543057 1.0000	370 1543782 1	214 1543782 -1	33 2021856 0
_twin_info	0.000	1	1.00	1	1 4133475 ⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (38.43 (release 21-03-2016)) * * *⏎Laue class: 1bar - Friedel mate is equivalent[...]	1 4132528 ⏎⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)) * * *⏎Laue class: 1[...]
_twin_information	0.003	1	1.00	1	1 7155059 ⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *⏎Laue class: 2/[...]	1 1546779 ⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (38.43f (release 19-07-2016)) * * *⏎Laue class: 1bar - Friedel mate is different[...]	1 4126431 ⏎⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (38.43 (release 21-03-2016)) * * *⏎Laue class: 1bar - Friedel mate is equivalen[...]	1 1565170 ⏎⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (38.43 (release 21-03-2016)) * * *⏎Laue class: 1bar - Friedel mate is equivalen[...]	1 4032631 ⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (38.43 (release 21-03-2016)) * * *⏎Laue class: 1bar - Friedel mate is equivalent[...]	1 7043730 ⏎⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (38.43 (release 21-03-2016)) * * *⏎Laue class: 2/m (b-unique) - Friedel mate is[...]	1 4126432 ⏎⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *⏎Laue class: 1[...]	1 7154985 ⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)) * * *⏎Laue class: 1b[...]	1 4128013 ⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (39.29c (release 19-06-2017)) * * *⏎Laue class: 1bar - Friedel mate is equivalen[...]	1 4130429 ⏎⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.27t (release 29-11-2013 CrysAlis171 .NET)) * * *⏎Laue class: [...]	1 4514350 ⏎⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (38.41 (release 15-09-2015)) * * *⏎Laue class: 1bar - Friedel mate is equivalen[...]	1 7043729 ⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *⏎Laue class: 2/[...]	1 7707251 ⏎Twin law determination (relative to component 1)⏎Matrix 1 is taken from component 1 (  16.578   19.846   24.319    90.00    90.[...]	1 4135031 ⏎⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (39.29c (release 19-06-2017)) * * *⏎Laue class: 1bar - Friedel mate is equivale[...]	1 7044852 ⏎ * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *⏎Laue class: 2/[...]
_twin_morphology	0.003	1	1.00	1	10 1571754 polysynthetic	3 7035533 simple	1 4083865 contact
_twin_refln_F_squared_calc	0.004	654	6717.40	24490	134348 1561655 {0 - 1.64998e+06}
_twin_refln_F_squared_meas	0.004	654	6717.40	24490	134348 1561655 {-7386 - 1.80571e+06}
_twin_refln_F_squared_sigma	0.004	654	6717.40	24490	134348 1561655 {0.61 - 24734.3}
_twin_refln_datum_id	0.014	168	10492.99	148673	755495 1543782 {1 - 74521}
_twin_refln_f_squared_calc	0.010	168	11945.13	148673	621147 1543782 {0 - 7.46733e+06}
_twin_refln_f_squared_meas	0.010	168	11945.13	148673	621147 1543782 {-13255 - 1.30642e+07}
_twin_refln_f_squared_sigma	0.010	168	11945.13	148673	621147 1543782 {0 - 198638}
_twin_refln_include_status	0.014	168	10492.99	148673	535886 1543782 o	219609 1543782 <
_twin_refln_index_h	0.014	168	10492.99	148673	755495 1543782 {-75 - 75}	/151	42884 1543782 1	42629 1543782 2	38452 1543782 3	38186 1551314 -2	37624 1551314 -1
_twin_refln_index_k	0.014	168	10492.99	148673	755495 1543782 {-55 - 55}	/111	51606 1543782 2	51192 1543782 1	49850 1543782 3	46711 1543782 4	41753 1543782 5	40322 1543782 -1	40119 1543782 -2	39194 1543782 -3	37620 1543782 0
_twin_refln_index_l	0.014	168	10492.99	148673	755495 1543782 {-66 - 66}	/131	42696 1543782 3	41575 1543782 0	41238 1543782 4	40419 1543782 1	40313 1543782 2	35168 1543782 6
_twin_refln_index_m_1	0.001	953	7529.60	24490	16007 1551314 0	8754 1551314 -1	8322 1551314 1	1173 2020662 -3	1133 2020662 -2	714 2020662 2	657 2020662 -4	477 2020662 3	411 2020662 4
_twin_refln_individual_id	0.014	168	10492.99	148673	338892 1543782 1	286025 1543782 2	68739 2020662 3	48282 3000243 4	6822 7226833 5	6735 7226833 6
_twin_special_details	0.093	1	1.00	1	463 1543057 {text}	21 1566371 {line}	/463	19 1566371 The data was integrated as a 2-component twin.
_usercomment	0.000	1	1.00	1	1 4347118 Ligands are labelled with the subsection A B and C to indicate the three different ligand environments in the asymmetric unit
_verf_plat201_alert_2_a	0.001	1	1.00	1	1 7104974 ⏎PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 16⏎RESPONSE: Disordered atoms heavily superimposed, see _publ_section[...]	1 4518247 ⏎PROBLEM: Isotropic non-H Atoms in Main Residues  ....... 15 Report⏎         F1A F2A O1A O2A C7A C8A etc.⏎⏎RESPONSE: The atoms i[...]	1 4345619 ⏎PROBLEM: Isotropic non-H Atoms in Main Residue(s)   .......   16 Report⏎RESPONSE: Disordered C atoms of tetrabutylammonium ion [...]	1 4025283 ⏎PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         28      ⏎RESPONSE: For improvement of nref/npara ratio, see  [...]	1 1555505 ⏎PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 168 Report⏎RESPONSE: Refinement was parformed using the low-resolutio[...]
_verf_plat242_alert_2_a	0.000	1	1.00	1	1 7104974 ⏎PROBLEM: Check Low Ueq as Compared to Neighbors for C71⏎RESPONSE: No significant differences found, see _atom_site_U_iso_⏎or_eq[...]
_verf_plat306_alert_2_a	0.001	1	1.00	1	1 4326873 ⏎PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......     O12⏎PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......    [...]	1 4315672 ⏎PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......     O15     ⏎RESPONSE: O atoms of waters, see _publ_section_exptl_ref[...]	1 4314627 ⏎PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......     O9      ⏎RESPONSE: O atoms of waters, see _publ_section_exptl_ref[...]
_verf_plat340_alert_3_b	0.000	1	1.00	1	1 1555505 ⏎PROBLEM: Low Bond Precision on  C-C Bonds ............... 0.01353 Ang.  ⏎RESPONSE: Refinement was parformed using the low-resol[...]
_verf_plat413_alert_2_b	0.000	1	1.00	1	1 1555505 ⏎PROBLEM: Short Inter XH3 .. XHn     H15K   ..  H41     ..   1.94 Ang.⏎PROBLEM: Short Inter XH3 .. XHn     H16I   ..  H73B    ..[...]
_verf_plat430_alert_2_a	0.000	1	1.00	1	1 4315672 ⏎PROBLEM: Short Inter D...A Contact  O10 ..  O15     ..     2.53 Ang.   ⏎RESPONSE: Hydrogen bonds formed between them.
_verf_plat430_alert_2_b	0.000	1	1.00	1	1 4326873 ⏎PROBLEM: Short Inter D...A Contact  O8 ..  O13     ..     2.81 Ang.   ⏎RESPONSE: Hydrogen bonds formed between them.	1 4315672 ⏎PROBLEM: Short Inter D...A Contact  O11 ..  O15     ..     2.54 Ang.   ⏎RESPONSE: Hydrogen bonds formed between them.
_verf_plat431_alert_2_a	0.000	1	1.00	1	1 7104974 ⏎PROBLEM: Short Inter HL..A Contact Cl8 .. Cl21 .. 2.49 Ang.⏎RESPONSE: Disordered atoms belonging to different groups in the sam[...]
_verf_plat601_alert_2_a	0.000	1	1.00	1	1 7104974 ⏎PROBLEM: Structure Contains Solvent Accessible VOIDS of . . 1372.00 A**3⏎RESPONSE: Other solvent molecules not located in the f[...]
_verf_rfacr01_alert_3_a	0.000	1	1.00	1	1 4121359 ⏎PROBLEM: The Value of the weighted R factor is > 0.45⏎RESPONSE: Low quality of the crystal might be a reason for the high R fac[...]
_verf_rlat084_alert_3_a	0.000	1	1.00	1	1 4121359 ⏎PROBLEM: High wR2 Value (i.e. > 0.25)  ...........         0.50⏎RESPONSE: Low quality of the crystal might be a reason for the [...]
_verf_rlat222_alert_3_a	0.000	1	1.00	1	1 4121359 ⏎PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min)  ... 10.0 Ratio⏎RESPONSE: Possible disordered structures were not fully solved[...]
_verf_rlat234_alert_3_a	0.000	1	1.00	1	1 4121359 ⏎PROBLEM: Large Hirshfeld Difference S6 -- C1P  ....... 0.37 Ang.⏎RESPONSE: Possible disordered structures were not fully solved[...]
_verf_rlatr241_alert_2_a	0.000	1	1.00	1	1 4121359 ⏎PROBLEM: Check High  Ueq as Compared to Neighbors for  C3P⏎RESPONSE: Possible disordered structures were not fully solved⏎     [...]
_verf_thetm01_alert_3_a	0.001	1	1.00	1	1 4121359 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550⏎         Calculated sin(theta_max)/wavelength =    0.5074⏎R[...]	1 4029255 ⏎PROBLEM: The value of sin(theta_max)/wavelength is less than 0.550⏎         Calculated sin(theta_max)/wavelength =    0.4997⏎RE[...]	1 4025283 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550⏎         Calculated sin(theta_max)/wavelength =    0.4165⏎R[...]	1 4029252 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550⏎         Calculated sin(theta_max)/wavelength =    0.4968⏎R[...]	1 1556187 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550⏎         Calculated sin(theta_max)/wavelength = 0.4996⏎RESP[...]	1 1555505 ⏎PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550⏎         Calculated sin(theta_max)/wavelength = 0.4540⏎RESP[...]
_vfr_plat_420	0.000	1	1.00	1	1 7022601 ⏎PROBLEM: D-H without acceptor ...O1W-H1WB⏎RESPONSE: A weak hydrogen bond (according to G. R. Desiraju and T. Steiner,⏎The Weak [...]	1 7022600 ⏎PROBLEM: D-H without acceptor ...O2W-H2W1⏎RESPONSE: A weak hydrogen bond (according to G. R. Desiraju and T. Steiner,⏎The Weak [...]
_vfr_plat_910	0.000	1	1.00	1	1 7022601 ⏎PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 37⏎RESPONSE:⏎Data were collected with a CCD detector. The reflections[...]
_vfr_plat_973	0.000	1	1.00	1	1 7022601 ⏎PROBLEM: Large calc. positive residual density on Gd1⏎RESPONSE: The high max. difference electron density peak of 1.453⏎is loca[...]
_vref_plat213_alert_2_a	0.000	1	1.00	1	1 7229212 ⏎PROBLEM: Atom F1B has ADP max/min Ratio ... 5.2 prolat⏎RESPONSE: This alert is generated because of the degree of⏎          dis[...]
_vrf	0.001	1	1.00	1	1 7132208 PROBLEM:	1 7040466 ⏎structure **11X_CCDC-411553** is derived from very weak data, ⏎I/sigma is below 3 at 20 degrees in 2Theta and can therefore ⏎se[...]	1 4342336 ⏎The compound crystallizes with 9.75 solvent water molecules per formula ⏎unit, which are disordered over 15 positions. The hydr[...]	1 1555757 ⏎PROBLEM: Long   C(sp2)-C(sp2) Bond  C1     -   C2     ...       1.55 Ang.⏎RESPONSE: C1 and C2 are bound to a carbonyl oxygen. T[...]	1 1515251 ⏎PROBLEM: Hirshfeld Test Diff for F4 -- C21 .. 8.5 su⏎Check Low Ueq as Compared to Neighbors for C21⏎Atom F5 has ADP max/min Rat[...]
_vrf-plat029_7a	0.000	1	1.00	1	1 4031295 ⏎RESPONSE: Due to a slightly inco,plete data collection strategy⏎several high angle reflections were omitted and the maximum ang[...]
_vrf-plat434_serc051-r1-rf	0.000	1	1.00	1	1 4345970 ⏎PROBLEM: Short Inter HL..HL Contact I1     ..  I4      ..       3.58 Ang.⏎RESPONSE: Weak covalent interactions are observed bet[...]
_vrf_plat088_indole	0.000	1	1.00	1	1 3500112 ⏎PROBLEM:  Poor Data / Parameter Ratio ....................       5.68⏎RESPONSE:⏎The structure is disordered with the molecule l[...]
_vrf_plat088_thiana	0.000	1	1.00	1	1 3500113 ⏎PROBLEM:  Poor Data / Parameter Ratio ....................       5.68⏎RESPONSE:⏎The structure is disordered with two molecules [...]
_vrf_plat430_alert_2_a	0.000	1	1.00	1	1 4131483  ⏎PROBLEM: Short Inter D...A Contact O4 .. O4 .. 1.97 Ang.⏎RESPONSE: O4 is a ha  ⏎PROBLEM: Atom C13 has ADP max/min Ratio ..... [...]
_vrn_publ_code_frame_time	0.001	1	1.00	1	4 4112006 20.0	3 4072050 10.0
_vrn_publ_code_frame_time_sec	0.025	1	1.00	1	87 4001132 10.0	20 4025189 30.0	12 4063647 20.0	7 4001620 5.0	2 4301161 35.0	1 4068306 45.0
_vrn_publ_code_meas_time	0.002	1	1.00	1	4 4112006 13.0	2 4072050 8.0	1 7150374 13.3	1 7111230 13.5	1 7111229 7.95	1 7007642 7.9	1 4072051 8.3	1 4070965 11.900
_vrn_publ_code_meas_time_hour	0.025	1	1.00	1	129 4001132 {5 - 25.6}	/44	39 4070497 8.0	15 4001619 7.8	7 4068262 7.9	6 4068304 17.8
_vrn_publ_code_number_frames	0.004	1	1.00	1	22 4001619 1800	1 4305083 1703
_vrn_publ_code_squeezed_elec	0.006	1	1.00	1	28 4025189 0.0	1 4070499 94	1 4112978 18
_vrn_publ_code_void_volume	0.018	1	1.00	1	93 4001619 {0 - 1485.6}	/55	34 4025189 0.0	2 4301162 563.9
_xact_asym_param_1	0.001	1	1.00	1	4 2108692 0.025000	1 4340937 0.0043(1)
_xact_asym_param_2	0.001	1	1.00	1	4 2108692 0.025000	1 4340937 0.000000
_xact_cagliotti_u	0.001	1	1.00	1	1 4340937 0.09(3)	1 2108694 0.062119	1 2108695 0.948956	1 2108693 0.500480	1 2108692 0.143924
_xact_cagliotti_v	0.001	1	1.00	1	4 2108692 0.000000	1 4340937 -0.02(1)
_xact_cagliotti_w	0.001	1	1.00	1	1 4340937 0.144(1)	1 2108695 0.080536	1 2108694 0.053494	1 2108693 0.169821	1 2108692 0.055017
_xact_pref_orient_param	0.001	1	1.00	1	4 2108692 1.000000	1 4340937 1.033(2)
_xact_pref_orient_vector_h	0.001	1	1.00	1	5 2108692 0.00000000
_xact_pref_orient_vector_k	0.001	1	1.00	1	5 2108692 0.00000000
_xact_pref_orient_vector_l	0.001	1	1.00	1	5 2108692 1.00000000
_xact_scale_factor	0.001	1	1.00	1	1 4340937 0.0000592(3)	1 2108695 0.000635	1 2108693 0.001282	1 2108694 0.000480	1 2108692 0.000880
_xact_shape_param_1	0.001	1	1.00	1	4 2108692 0.600000	1 4340937 0.58(2)
_xact_shape_param_2	0.001	1	1.00	1	4 2108692 0.000000	1 4340937 0.009(1)
_xact_shape_param_3	0.001	1	1.00	1	5 2108692 0.000000
_xd_hkl_file	0.009	1	1.00	1	45 1549467 {text}	/45	1 2300604 ⏎SPANH F^2 NDAT 7⏎   1   0   0 1 3212.44 14.0963  1.0000⏎   2   0   0 1 2430.28 9.30663  1.0000⏎   4   0   0 1 8.17121 0.18446  [...]
_xd_mas_file	0.000	1	1.00	1	1 7712204 ⏎!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!⏎! <<< X D MASTER FILE >>> $Revision: 2016.01 (J[...]
_xd_res_file	0.000	1	1.00	1	1 7712204 ⏎!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!⏎! <<< X D PARAMETER FILE >>> $Revision: 2016.01[...]
_xptl_absorpt_correction_type	0.000	1	1.00	1	1 4076565 multi-scan
_xtal_radius	0.000	1	1.00	1	1 4003433 0.2	1 1568447 ⏎0.040
_z	0.000	1	1.00	1	1 1543882 1