cod-cif-tags.tsv

_150210	0.000	1	1.00	1	1 7231964 {text}
_Journal_year	0.002	1	1.00	1	11 4062503 2004
_Publ_section_title	0.000	1	1.00	1	1 4000397 {text}
_[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 4331457 7622EyltwI	1 4331461 7632EHxUJP	1 4331462 7642ERK6cb	1 4331463 7672EIOKda	1 4331460 7682EhswuI	1 4331459 7692EnEyxG	1 4331458 7702ErUBnh
_[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
__audit_creation_method	0.000	1	1.00	1	2 4515830 CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)
__cell_measurement_temperature	0.000	1	1.00	1	1 7046270 100(2)
__chemical_name_common	0.000	1	1.00	1	1 1550560 16244_Complex-3-THF
__computing_data_collection	0.001	1	1.00	1	1 1502224 {text}	3 4024958 {line}
__computing_structure_refinement	0.000	1	1.00	1	1 4084808 {text}
__diffrn_radiation_type	0.000	1	1.00	1	1 7105337 synchrotron
__diffrn_reflns_av_r_equivalents	0.000	1	1.00	1	1 1507514 0.0447
__diffrn_reflns_av_uneti/neti	0.001	1	1.00	1	1 7033032 0.0730	1 7033030 0.0759	1 7033034 0.0909	1 7033033 0.0925	1 7033035 0.1005	1 7033031 0.1026
__exptl_absorpt_correction_t_min	0.000	1	1.00	1	1 7204931 0.442433
__exptl_absorpt_correction_type	0.000	1	1.00	1	1 4309520 integration
__exptl_crystal_density_method	0.000	1	1.00	1	2 7019738 not measured
__exptl_crystal_description	0.000	1	1.00	1	1 7105247 fragment
__nottingham_internal_coll_name	0.000	1	1.00	1	1 7122566 UAAALA
__refine_ls_r_factor_gt	0.000	1	1.00	1	1 7238066 0.0800
__reflns_friedel_coverage	0.000	1	1.00	1	1 4517194 0.000
__shelx_res_file	0.000	1	1.00	1	1 7224994 {text}
__shelxl_version_number	0.000	1	1.00	1	1 1531937 2014/6
_`cial_details	0.000	1	1.00	1	1 7040669 {text}
_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 7037245 c13(R); c43(R)	1 7037248 c13(S)	1 7037246 c13(S); c43(S)
_absolute_structure_configuration	0.000	1	1.00	1	1 7215351 unk
_absorpt_process_ref	0.000	1	1.00	1	2 7051011 {text}
_abstract	0.000	1	1.00	1	1 7010650 {text}
_additional_information_molecular_formula	0.000	1	1.00	1	1 4130335 {text}
_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 {text}
_alert_c_comments_reply_lhd324	0.000	1	1.00	1	1 4334599 {text}
_alert_comments	0.001	1	1.00	1	3 4078931 {text}
_alert_comments_	0.001	1	1.00	1	3 4079380 {text}
_alert_response	0.001	1	1.00	1	7 7017790 {text}
_amcsd_database_code	0.011	1	1.00	1	52 2001431 {word}
_amcsd_formula_title	0.200	1	1.00	1	643 9014012 {line}	300 9014016 {word}
_atom_dummy_fract_x	0.005	1	2.29	5	55 1501756 {-0.3351 - 0.881}
_atom_dummy_fract_y	0.005	1	2.29	5	12 1502675 0	6 1501756 1	6 2019354 0.1675	6 2019354 0.3351	6 2019354 0.4709	5 1501756 0.5	1 1548377 0.37	1 4026067 0.9017	1 4026068 0.87	1 4026070 0.5468	1 4026069 0.489291	1 1502676 0.424602	1 4026068 0.3837	1 1552785 -0.45	1 1548377 0.36	1 1548377 0.337	1 1552785 0.283	1 1502676 0.023753	1 1552785 -0.569	1 1552785 -0.466
_atom_dummy_fract_z	0.005	1	2.29	5	55 1501756 {-0.294 - 1.083}
_atom_dummy_label	0.005	1	2.29	5	24 1501756 DUM0	14 1501756 DUM1	11 1501756 DUM2	3 1501756 DUM3	3 1501756 DUM4
_atom_local_axes_atom0	0.071	1	40.14	529	13527 1501708 {word}
_atom_local_axes_atom1	0.071	1	40.14	529	13527 1501708 {word}
_atom_local_axes_atom2	0.071	1	40.14	529	13527 1501708 {word}
_atom_local_axes_atom_label	0.059	1	37.08	140	10271 1501708 {word}
_atom_local_axes_ax1	0.071	1	40.14	529	13527 1501708 {word}
_atom_local_axes_ax2	0.071	1	40.14	529	13527 1501708 {word}
_atom_local_axes_label	0.010	8	59.53	529	2917 1504375 {word}
_atom_local_dummy_fract_x	0.001	1	2.00	4	2 1544749 0	1 1550148 0.3409	1 1550148 0.3534	1 1550148 0.3841	1 1550148 0.3908
_atom_local_dummy_fract_y	0.001	1	2.00	4	2 1544749 0	1 1550148 0.4325	1 1550148 0.4935	1 1550148 0.5127	1 1550148 0.5711
_atom_local_dummy_fract_z	0.001	1	2.00	4	2 1544749 0	1 1550148 0.329	1 1550148 0.4204	1 1550148 0.5811	1 1550148 0.673
_atom_local_dummy_label	0.001	1	2.00	4	3 1544749 DUM0	1 1550148 DUM1	1 1550148 DUM2	1 1550148 DUM3
_atom_rho_multipole_atom_label	0.059	1	36.88	140	10247 1501708 {word}	80 7120061 {0 - 4}
_atom_rho_multipole_coeff_P00	0.067	1	38.00	202	12009 1501708 {-0.15 - 6}
_atom_rho_multipole_coeff_P1-1	0.067	1	38.00	202	12009 1501708 {-1 - 8}
_atom_rho_multipole_coeff_P10	0.067	1	38.00	202	12009 1501708 {-1.05 - 4.259}
_atom_rho_multipole_coeff_P11	0.067	1	38.00	202	5 7120061 {word}	12004 1501708 {-0.84 - 4.259}
_atom_rho_multipole_coeff_P2-1	0.067	1	38.00	202	12009 1501708 {-1.26 - 4.259}
_atom_rho_multipole_coeff_P2-2	0.067	1	38.00	202	12009 1501708 {-1.24 - 4.259}
_atom_rho_multipole_coeff_P20	0.067	1	38.00	202	4 7120061 {word}	12005 1501708 {-1.35 - 4.259}
_atom_rho_multipole_coeff_P21	0.067	1	38.00	202	12009 1501708 {-1.32 - 7}
_atom_rho_multipole_coeff_P22	0.067	1	38.00	202	4 7120061 {word}	12005 1501708 {-1.82 - 4}
_atom_rho_multipole_coeff_P3-1	0.067	1	38.00	202	12009 1501708 {-0.561 - 8}
_atom_rho_multipole_coeff_P3-2	0.067	1	38.00	202	4 7120061 {word}	12005 1501708 {-0.73 - 3.176}
_atom_rho_multipole_coeff_P3-3	0.067	1	38.00	202	12009 1501708 {-0.62 - 3.176}
_atom_rho_multipole_coeff_P30	0.067	1	38.00	202	12009 1501708 {-0.59 - 6}
_atom_rho_multipole_coeff_P31	0.067	1	38.00	202	4 7120061 {word}	12005 1501708 {-0.425 - 4.466}
_atom_rho_multipole_coeff_P32	0.067	1	38.00	202	12009 1501708 {-0.472 - 4.466}
_atom_rho_multipole_coeff_P33	0.067	1	38.00	202	12009 1501708 {-0.53 - 8}
_atom_rho_multipole_coeff_P4-1	0.067	1	38.00	202	12009 1501708 {-0.35 - 4.466}
_atom_rho_multipole_coeff_P4-2	0.067	1	38.00	202	12009 1501708 {-0.41 - 7}
_atom_rho_multipole_coeff_P4-3	0.067	1	38.00	202	4 7120061 {word}	12005 1501708 {-0.48 - 4}
_atom_rho_multipole_coeff_P4-4	0.067	1	38.00	202	12009 1501708 {-0.29 - 6}
_atom_rho_multipole_coeff_P40	0.067	1	38.00	202	4 7120061 {word}	12005 1501708 {-0.51 - 4.466}
_atom_rho_multipole_coeff_P41	0.067	1	38.00	202	12009 1501708 {-0.29 - 4}
_atom_rho_multipole_coeff_P42	0.067	1	38.00	202	4 7120061 {word}	12005 1501708 {-0.38 - 4.259}
_atom_rho_multipole_coeff_P43	0.067	1	38.00	202	12009 1501708 {-0.443 - 4.259}
_atom_rho_multipole_coeff_P44	0.067	1	38.00	202	12009 1501708 {-0.4 - 4.259}
_atom_rho_multipole_coeff_Pv	0.067	1	38.00	202	12009 1501708 {0 - 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	10 2019353 {text}
_atom_rho_multipole_kappa	0.059	1	36.88	140	4 7120061 {word}	10323 1501708 {-0.0965 - 4.466}
_atom_rho_multipole_kappa_dprime0	0.007	8	39.53	95	1265 1504375 {0.622 - 1.49}
_atom_rho_multipole_kappa_dprime1	0.007	8	39.53	95	1265 1504375 {0.62 - 1.49}
_atom_rho_multipole_kappa_dprime2	0.007	8	39.53	95	1265 1504375 {0.62 - 1.49}
_atom_rho_multipole_kappa_dprime3	0.007	8	39.53	95	1265 1504375 {0.62 - 1.49}
_atom_rho_multipole_kappa_dprime4	0.007	8	39.53	95	1265 1504375 {0 - 18}
_atom_rho_multipole_kappa_prime	0.007	8	40.24	95	1368 1504375 {0.799 - 1.27}
_atom_rho_multipole_kappa_prime0	0.057	1	36.79	140	9824 1501708 {0.299 - 1.5}
_atom_rho_multipole_kappa_prime1	0.058	1	36.76	140	10071 1501708 {0 - 8}
_atom_rho_multipole_kappa_prime2	0.056	1	36.82	140	9793 1501708 {0.29886 - 1.5}
_atom_rho_multipole_kappa_prime3	0.056	1	36.82	140	9793 1501708 {0.29886 - 5.2}
_atom_rho_multipole_kappa_prime4	0.056	1	36.82	140	9793 1501708 {0 - 3.24}
_atom_rho_multipole_label	0.007	8	39.53	95	1265 1504375 {word}
_atom_rho_multipole_radial_slater_n0	0.033	2	37.66	140	3148 1501730 2	2301 1501730 0	173 1501756 4	105 2104903 1	59 7120061 0.	15 1501756 10	9 7120061 -0.	8 2017783 6	8 2021751 8	3 7120061 2.000	3 7120061 3.176	2 2105489 5	1 4345174 12	1 7120061 3	1 7120061 4.259	1 7120061 4.466
_atom_rho_multipole_radial_slater_n1	0.033	2	37.66	140	3148 1501730 2	2405 1501730 1	168 1501756 4	57 7120061 0.	16 2017783 6	15 1501756 10	8 2021751 8	8 7120061 -0.	2 7120061 4.	2 7120061 3.176	1 4345174 12	1 7120061 7.	1 7120061 4.466	1 7120061 2.000	1 7120061 1.204	1 7120061 0.958	1 7120061 0.917	1 7120061 0.897	1 2300198 0
_atom_rho_multipole_radial_slater_n2	0.033	2	37.66	140	5535 1501730 2	180 1501756 4	58 7120061 0.	15 1501756 10	12 2017783 6	8 2021751 8	6 7120061 -0.	4 2105489 7	4 7120061 3.176	3 2019353 0	3 7120061 2.000	2 7120061 1.009	1 4345174 12	1 7120061 4.466	1 7120061 1.022	1 7120061 1.005	1 7120061 C3	1 7120061 H102B	1 7120061 H11B	1 7120061 H72
_atom_rho_multipole_radial_slater_n3	0.033	2	37.66	140	5425 1501730 3	153 1501756 4	108 2104903 2	65 7120061 0.	45 2017783 6	15 1501756 10	12 2021751 8	4 7120061 3.176	3 7120061 -0.	3 2019353 0	3 7120061 2.000	1 4345174 12	1 7120061 4.466
_atom_rho_multipole_radial_slater_n4	0.033	2	37.66	140	5578 1501730 4	108 2104903 2	57 7120061 0.	43 2019353 8	15 1501756 10	14 2017783 6	8 7120061 -0.	3 2019353 0	2 7120061 2.000	2 7120061 3.176	1 7120061 1.077	1 4345174 12	1 7120061 1.	1 7120061 0.881	1 7120061 4.	1 7120061 0.842	1 7120061 6.	1 7120061 0.779
_atom_rho_multipole_radial_slater_zeta0	0.033	2	37.66	140	4 7120061 {word}	5834 1501730 {0 - 18}
_atom_rho_multipole_radial_slater_zeta1	0.033	2	37.66	140	5838 1501730 {0 - 15.813}
_atom_rho_multipole_radial_slater_zeta2	0.033	2	37.66	140	5838 1501730 {0 - 15.813}
_atom_rho_multipole_radial_slater_zeta3	0.033	2	37.66	140	4 7120061 {word}	5834 1501730 {0 - 15.813}
_atom_rho_multipole_radial_slater_zeta4	0.033	2	37.66	140	5838 1501730 {0 - 15.813}
_atom_rho_multipole_valence_source	0.000	10	10.00	10	10 2019353 {text}
_atom_si'tes_solution_secondary	0.000	1	1.00	1	1 7126556 fmap
_atom_site_B_iso_or_equiv	0.530	1	20.40	650	237 2003381 {word}	50780 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	0.052	1	3.81	40	941 1101062 {0 - 40}
_atom_site_Fourier_wave_vector_x	0.021	1	2.62	12	259 1101062 {-1.444 - 8.33333}
_atom_site_Fourier_wave_vector_y	0.003	1	2.87	10	36 1101062 0.00000	1 7202742 -0.22222	1 4331457 -0.23320	1 7202742 0.22222	1 4307095 0.36400	1 4331457 0.56440	1 4331457 0.79760	1 4331457 1.36200
_atom_site_Fourier_wave_vector_z	0.021	1	2.62	12	259 1101062 {-3.6381 - 8.8}
_atom_site_U_Fourier_atom_site_label	0.028	6	123.66	1140	16200 1549598 {word}
_atom_site_U_Fourier_param_cos	0.028	6	123.66	1140	16200 1549598 {-0.282 - 0.23}
_atom_site_U_Fourier_param_sin	0.028	6	123.66	1140	16200 1549598 {-619.609 - 0.534}
_atom_site_U_Fourier_tens_elem	0.028	6	123.66	1140	2700 1549598 U11	2700 1549598 U12	2700 1549598 U13	2700 1549598 U22	2700 1549598 U23	2700 1549598 U33
_atom_site_U_Fourier_wave_vector_seq_id	0.028	6	123.66	1140	16200 1549598 {0 - 20}
_atom_site_U_iso_or_equiv	95.678	1	73.45	13188	286 1511760 {word}	33184579 1000000 {-7.15 - 1200}
_atom_site_Wyckoff_symbol	1.625	1	17.21	427	132008 1000002 {word}	7 1561897 {4 - 8}
_atom_site_adp_type	81.588	1	81.12	13188	31253460 1000001 {word}
_atom_site_anharm_details	0.004	1	1.00	1	20 1501756 {text}
_atom_site_anharm_gc_c_111	0.017	1	6.55	18	511 1501708 {-0.008 - 0.008}
_atom_site_anharm_gc_c_112	0.017	1	6.55	18	511 1501708 {-0.019 - 0.039}
_atom_site_anharm_gc_c_113	0.017	1	6.55	18	511 1501708 {-0.024 - 0.025}
_atom_site_anharm_gc_c_122	0.017	1	6.55	18	511 1501708 {-0.007 - 0.00083}
_atom_site_anharm_gc_c_123	0.017	1	6.55	18	511 1501708 {-0.013 - 0.01}
_atom_site_anharm_gc_c_133	0.017	1	6.55	18	511 1501708 {-0.005 - 0.013}
_atom_site_anharm_gc_c_222	0.017	1	6.55	18	511 1501708 {-0.00783 - 0.00298}
_atom_site_anharm_gc_c_223	0.017	1	6.55	18	511 1501708 {-0.003 - 0.004}
_atom_site_anharm_gc_c_233	0.017	1	6.55	18	511 1501708 {-0.009 - 0.006}
_atom_site_anharm_gc_c_333	0.017	1	6.55	18	511 1501708 {-0.00354 - 0.003}
_atom_site_anharm_gc_c_label	0.017	1	6.55	18	511 1501708 {word}
_atom_site_anharm_gc_c_scale_factor	0.000	1	1.00	1	1 7701297 1000.0000000000000
_atom_site_anharm_gc_d_1111	0.010	1	3.04	16	149 1501708 {-0.00056 - 0.0037}
_atom_site_anharm_gc_d_1112	0.010	1	3.04	16	149 1501708 {-0.004 - 0.0014}
_atom_site_anharm_gc_d_1113	0.010	1	3.04	16	149 1501708 {-0.0038 - 0.0012}
_atom_site_anharm_gc_d_1122	0.010	1	3.04	16	149 1501708 {-0.00024 - 0.0017}
_atom_site_anharm_gc_d_1123	0.010	1	3.04	16	149 1501708 {-0.0014 - 0.0017}
_atom_site_anharm_gc_d_1133	0.010	1	3.04	16	149 1501708 {-0.0026 - 0.000164}
_atom_site_anharm_gc_d_1222	0.010	1	3.04	16	149 1501708 {-0.00143 - 0.0002}
_atom_site_anharm_gc_d_1223	0.010	1	3.04	16	149 1501708 {-0.0005 - 0.0006}
_atom_site_anharm_gc_d_1233	0.010	1	3.04	16	149 1501708 {-0.0007 - 8.2e-05}
_atom_site_anharm_gc_d_1333	0.010	1	3.04	16	149 1501708 {-0.0022 - 0.001}
_atom_site_anharm_gc_d_2222	0.010	1	3.04	16	149 1501708 {-0.00018 - 0.00155}
_atom_site_anharm_gc_d_2223	0.010	1	3.04	16	149 1501708 {-0.0003 - 0.0004}
_atom_site_anharm_gc_d_2233	0.010	1	3.04	16	149 1501708 {-7.2e-05 - 0.0011}
_atom_site_anharm_gc_d_2333	0.010	1	3.04	16	149 1501708 {-0.000146 - 0.0004}
_atom_site_anharm_gc_d_3333	0.010	1	3.04	16	149 1501708 {-0.0005 - 0.0016}
_atom_site_anharm_gc_d_label	0.010	1	3.04	16	149 1501708 {word}
_atom_site_anharm_gc_d_scale_factor	0.000	1	1.00	1	1 7701297 10000.000000000000
_atom_site_aniso_B_11	0.036	1	6.03	65	1019 1000048 {0.003 - 21.9}
_atom_site_aniso_B_12	0.036	1	6.03	65	1019 1000048 {-4.1 - 10.95}
_atom_site_aniso_B_13	0.036	1	6.03	65	1019 1000048 {-3.8 - 3.87}
_atom_site_aniso_B_22	0.036	1	6.03	65	1019 1000048 {-0.0032 - 21.9}
_atom_site_aniso_B_23	0.036	1	6.03	65	1019 1000048 {-1.8 - 10.4}
_atom_site_aniso_B_33	0.036	1	6.03	65	1019 1000048 {-8.8 - 12.59}
_atom_site_aniso_U_11	86.567	1	42.95	2257	66 1504370 {word}	17556720 1000000 {-0.09 - 1330}
_atom_site_aniso_U_12	86.567	1	42.95	2257	395 1504370 {word}	17556199 1000000 {-1080 - 314}
_atom_site_aniso_U_13	86.567	1	42.95	2257	97 1504370 {word}	17556535 1000000 {-970 - 765}
_atom_site_aniso_U_22	86.567	1	42.95	2257	73 1504370 {word}	17556572 1000000 {-0.4 - 3400}
_atom_site_aniso_U_23	86.567	1	42.95	2257	216 1101145 {word}	17556317 1000000 {-659 - 1900}
_atom_site_aniso_U_33	86.567	1	42.95	2257	111 1504370 {word}	17556589 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 0.0056(7)	1 4319054 0.007(1)	1 4319054 0.013(1)	1 4319054 0.019(1)
_atom_site_aniso_beta_23	0.000	4	4.00	4	2 4319054 0.0	1 4319054 -0.0006(7)	1 4319054 0.0006(5)
_atom_site_aniso_beta_33	0.000	4	4.00	4	1 4319054 0.0009(3)	1 4319054 0.0012(1)	1 4319054 0.0018(5)	1 4319054 0.0023(2)
_atom_site_aniso_label	86.596	1	42.94	2257	2 4002653 {text}	2 1561259 {line}	17557904 1000000 {word}	276 1501458 {-0.002 - 502}
_atom_site_aniso_ratio	0.015	19	94.91	231	8 4078343 {word}	6636 1100915 {-12.81 - 97.75}
_atom_site_aniso_type_symbol	0.747	1	25.52	720	2 4002653 {text}	89892 1004016 {word}	77 1550125 {-0.00025 - 110.85}
_atom_site_aniso_u_11_esd	0.000	50	72.00	94	144 2108404 {1.1e-05 - 0.009402}
_atom_site_aniso_u_12_esd	0.000	50	72.00	94	144 2108404 {1e-05 - 0.008111}
_atom_site_aniso_u_13_esd	0.000	50	72.00	94	144 2108404 {1e-05 - 0.008379}
_atom_site_aniso_u_22_esd	0.000	50	72.00	94	144 2108404 {1.4e-05 - 0.015007}
_atom_site_aniso_u_23_esd	0.000	50	72.00	94	144 2108404 {1.1e-05 - 0.007286}
_atom_site_aniso_u_33_esd	0.000	50	72.00	94	144 2108404 {1.3e-05 - 0.01344}
_atom_site_attached_hydrogens	1.561	1	15.89	338	106812 1000017 0	4623 1000046 2	3415 1000036 1	1745 1000077 3	572 1000080 4	1 1555670 .46	1 1555670 .72	1 1555670 .82	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 10.1(5)	1 7204405 10.5(1)	1 7204405 10.7(2)	1 7204405 11.1(2)	1 7204405 26(1)	1 7204405 41(1)	1 7204405 44(2)	1 7204405 9.6(2)
_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	0.207	1	29.70	162	28752 1100914 {word}	234 2008293 {0 - 27}
_atom_site_calc_flag	83.392	1	79.75	3812	31404735 1000000 {word}	601 2004266 {0.083 - 4}
_atom_site_calc_flags	0.000	91	91.00	91	52 7125507 calc	39 7125507 d
_atom_site_chemical_conn_number	0.004	19	58.45	119	1169 1502658 {1 - 119}
_atom_site_constraints	0.002	1	1.89	5	5 2108325 U=U(F1)	2 1561480 occ=1-occ(Bi4)	2 1561480 occ=1-occ(Bi5)	2 1561480 x=x(Bi1), z=z(Bi1), occ=1-occ(Bi1), U=U(Bi1)	2 1561480 x=x(Bi2), z=z(Bi2), occ=1-occ(Bi2), U=U(Bi2)	1 1561247 =1-occ(F1)	1 1561247 =1-occF(2)	1 4002659 U~13~=0	1 1561481 occ=1-occ(Bi3)
_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	16.923	1	38.39	1976	1 7016049 {text}	11 2012366 {line}	3033027 1004001 {word}	35000 1502027 {1 - 19}
_atom_site_disorder_group	17.859	1	34.30	1860	6 7034203 {text}	9 2013740 {line}	1471 1100679 {word}	2890868 1004001 {-110 - 777}
_atom_site_disorder_group2	0.000	39	39.00	39	13 4065134 1	13 4065134 2	13 4065134 3
_atom_site_displace_Fourier_atom_site_label	0.050	3	91.67	888	21635 1101062 {word}
_atom_site_displace_Fourier_axis	0.050	3	91.67	888	7212 1101062 x	7212 1101062 y	7211 1101062 z
_atom_site_displace_Fourier_param_cos	0.050	3	91.67	888	21635 1101062 {-0.22 - 0.207}
_atom_site_displace_Fourier_param_sin	0.050	3	91.67	888	21635 1101062 {-0.295 - 20}
_atom_site_displace_Fourier_wave_vector_seq_id	0.050	3	91.67	888	21635 1101062 {0 - 40}
_atom_site_displace_special_func_atom_site_label	0.005	1	3.17	9	73 2021892 {word}
_atom_site_displace_special_func_sawtooth_ax	0.005	1	3.17	9	73 2021892 {-1.5987 - 1.9737}
_atom_site_displace_special_func_sawtooth_ay	0.005	1	3.17	9	42 2100218 0	4 2100549 -0.0044	4 2310050 0.001	2 2104693 0.5625	2 2104693 0.5	2 2104693 0.375	2 2104694 -0.75	2 2104694 -0.6875	2 2104694 -0.5625	1 2104170 -0.1545	1 2104171 -0.1265	1 2100550 -0.0117(3)	1 2107637 0.0001	1 4304362 -0.0104(7)	1 4002590 0.0024(8)	1 4002590 0.019	1 2021892 0.029(3)	1 4304362 -0.0091(4)	1 2100218 -0.0072(10)	1 2100218 -0.0037(11)
_atom_site_displace_special_func_sawtooth_az	0.005	1	3.17	9	41 2100611 0	4 2310050 -0.0563(8)	4 2100549 0.0057	4 2100549 0.0133	2 2100611 0.1212	2 2100611 0.1061	2 2100611 0.0909	2 2100218 0.009(3)	1 2100218 0.0078(7)	1 2100427 0.1691	1 2100427 0.1557	1 2100427 0.0206	1 2100550 0.0089(2)	1 2021892 -0.0097(11)	1 2100550 0.0055(7)	1 2107637 -0.1918(10)	1 2100426 -0.1449	1 2100426 -0.1112	1 4002590 -0.0449(5)	1 2100426 -0.0175
_atom_site_displace_special_func_sawtooth_c	0.005	1	3.17	9	73 2021892 {-0.03561 - 0.85981}
_atom_site_displace_special_func_sawtooth_w	0.005	1	3.17	9	73 2021892 {0.0556 - 1}
_atom_site_dummy	0.000	8	8.00	8	4 2103187 0	1 2103187 0.0553(4)	1 2103187 0.0554(4)	1 2103187 0.0920(48)	1 2103187 0.1071(45)
_atom_site_fract_x	99.690	1	71.24	13188	5 2000515 {word}	33537329 1000000 {-3915 - 3956}
_atom_site_fract_x_esd	0.000	50	72.00	94	144 2108404 {4e-06 - 0.000874}
_atom_site_fract_y	99.690	1	71.24	13188	1 2000515 {word}	33537342 1000000 {-6.0526 - 794}
_atom_site_fract_y_esd	0.000	50	72.00	94	144 2108404 {4e-06 - 0.0008}
_atom_site_fract_z	99.690	1	71.24	13188	11 2000515 {word}	33537332 1000000 {-19.6532 - 5779}
_atom_site_fract_z_esd	0.000	50	72.00	94	144 2108404 {2e-06 - 0.001002}
_atom_site_label	99.690	1	71.24	13188	33537258 1000000 {word}	267 1501458 {0 - 807}
_atom_site_occ_Fourier_atom_site_label	0.014	1	6.85	30	459 1549598 {word}
_atom_site_occ_Fourier_param_cos	0.014	1	6.85	30	459 1549598 {-2.43 - 3.1461}
_atom_site_occ_Fourier_param_sin	0.014	1	6.85	30	459 1549598 {-3.9765 - 2.76}
_atom_site_occ_Fourier_wave_vector_seq_id	0.014	1	6.85	30	280 1549598 1	118 2100612 2	39 2100612 3	21 2100612 4	1 2104418 0.9857(17)
_atom_site_occ_special_func_atom_site_label	0.026	1	10.74	140	1321 1101062 {word}
_atom_site_occ_special_func_crenel_c	0.026	1	10.74	140	1321 1101062 {-0.7056 - 1.3297}
_atom_site_occ_special_func_crenel_w	0.026	1	10.74	140	1321 1101062 {0.0357 - 1}
_atom_site_occupanc1	0.000	23	23.00	23	23 4313006 1
_atom_site_occupancy	95.863	1	72.90	13188	32999684 1000000 {-29 - 130}
_atom_site_occupancy_[sic]	0.003	4	10.75	36	60 2011922 (I)	11 4114836 2.00	11 4114836 1.00	10 2101999 1	4 2101999 .20	4 2102123 4	4 2101999 3	4 2101999 .80	3 2011923 0.60	3 7001328 1.25000	3 2011923 0.40	3 2102123 8	2 4114836 0.50	1 7001328 0.785(6)	1 7001328 0.872(6)	1 7001328 1.00000	1 7001328 1.229(4)	1 2102124 2	1 7001328 0.25000	1 2201245 6
_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 0.198	1 4311201 0.472	1 4311201 0.705
_atom_site_occupancy_type_symbol_2	0.000	7	7.00	7	2 4311201 0.220	2 4311201 0.394	1 4311201 0.295	1 4311201 0.528	1 4311201 0.802
_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 C100	1 4069076 H100
_atom_site_oxford_special_size	0.001	1	1.25	2	1 7024540 1.344(10)	1 7024541 1.349(13)	1 4069076 1.355(5)	1 7024539 1.362(11)	1 4069076 2.287(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 0.161(2)	1 4069076 0.210(2)
_atom_site_refinement_disorder_assembly	0.000	208	208.00	208	68 4310120 1	68 4310120 2	24 4310120 3	24 4310120 4	24 4310120 5
_atom_site_refinement_disorder_group	0.000	17	112.50	208	104 4310120 1	104 4310120 2	17 4301060 -1
_atom_site_refinement_flag	0.001	12	22.80	30	60 1512202 d	54 4081350 R
_atom_site_refinement_flag_posn	0.003	7	15.62	49	250 1556811 U
_atom_site_refinement_flags	57.530	1	40.98	3804	11131249 1000000 {word}	3 7014823 {0 - 0}
_atom_site_refinement_flags_adp	15.283	1	46.16	2299	3259208 1502027 U	57982 1500022 T	13739 1512248 TU	11 1556018 ..
_atom_site_refinement_flags_occupancy	8.425	1	27.80	1282	1106094 1502027 P	2 1556018 ..
_atom_site_refinement_flags_posn	19.960	1	49.20	2654	3408611 1101114 R	552100 1502027 D	441407 1513379 GR	119097 1504399 G	66414 1500022 S	23632 1511954 DG	11017 1502867 DR	9954 1513341 DS	3162 1500022 RS	1256 1518348 DGR	120 1552936 GS	105 1514152 DRS	91 1552055 DGS	8 1551427 GRS	1 1556018 ..	1 7055486 DGRS	1 1542894 SR
_atom_site_site_symmetry_multiplicity	0.363	2	58.06	3402	40162 1004149 4	30175 1513484 2	13272 1508887 1	11129 1516609 8	2340 1516812 16	490 1517451 18	479 1100015 6	369 1100015 3	362 1543846 48	290 1518682 24	246 1540587 12	76 2021853 9	37 1518682 32	35 1518682 96	30 4341380 36	26 1548750 192	2 7224736 5
_atom_site_site_symmetry_mutiplicity	0.016	3	24.57	226	914 4001845 4	253 1554154 8	215 4002590 2	135 1513806 18	122 4336184 16	88 1513806 6	36 4002616 1	35 4339977 12	10 4336184 48	6 4336184 24	4 1547381 3
_atom_site_site_symmetry_order	18.116	1	95.56	2858	8086730 1508696 1	65622 1513341 2	7991 1513484 0	5765 1512583 4	3967 1517951 3	2227 1518956 6	1082 1518744 8	454 1542543 12	187 1529333 24	155 1529333 48	145 1518957 16
_atom_site_solution_primary	0.001	1	1.00	1	4 7059783 Direct method	1 4517963 direct	1 7009550 direct methods	1 7241787 dual
_atom_site_solution_secondary	0.001	1	1.00	1	3 7213190 Fourier Difference Synthesis	1 4517963 difmap
_atom_site_solution_secondry	0.000	1	1.00	1	1 7009550 Fourier difference
_atom_site_special_details	0.000	1	1.00	1	1 1505747 {text}	1 4303461 {line}
_atom_site_subsystem_code	0.002	3	10.20	19	84 2107283 1	18 2107283 2
_atom_site_symbol	0.000	87	87.00	87	44 4115330 C	30 4115330 H	8 4115330 O	2 4115330 P	1 4115330 CO	1 4115330 FE	1 4115330 N
_atom_site_symetry_multiplicity	0.075	3	84.73	678	29364 1529412 1	529 1548022 2	40 4309000 6	33 3500059 4	20 4309880 3	6 4311319 12	2 4312555 8
_atom_site_symetry_multiplicity_[sic]	0.000	5	5.00	5	3 4311323 6	2 4311323 4
_atom_site_symmetry_mltiplicity	0.000	70	70.00	70	40 4002013 16	28 4002013 8	2 4002013 4
_atom_site_symmetry_multiplicit	0.010	14	66.33	222	2947 4310971 1	20 7009310 3	18 7027061 2
_atom_site_symmetry_multiplicity	49.551	1	80.34	3812	13 1561897 {word}	18798641 1000002 {-1 - 192}
_atom_site_symmetry_order	0.000	129	129.00	129	129 4119019 1
_atom_site_thermal_displace_type	5.008	1	58.88	1440	1392205 1000000 {word}
_atom_site_type_aniso_symbol	0.002	4	4.00	4	36 7207284 O
_atom_site_type_symbol	93.819	1	73.95	13188	32760863 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	0.000	18	18.00	18	6 4000446 0.00581(77)	6 4000447 0.0130(11)	4 4000446 0.00330(79)	4 4000446 0.00353(62)	4 4000447 0.00562(98)	4 4000447 0.01051(88)	4 4000446 0.01150(74)	4 4000447 0.0179(10)
_atom_site_u_iso_or_equiv_esd	0.000	50	72.00	94	144 2108404 {1.3e-05 - 0.010136}
_atom_site_uiso_or_biso	0.000	5	5.00	5	1 1100104 0.05	1 1100104 0.28	1 1100104 0.30	1 1100104 0.36	1 1100104 1.48
_atom_site_uiso_or_equiv	0.000	117	117.00	117	117 7051317 {0.027 - 0.23}
_atom_sites_Cartn_tran_matrix_11	0.000	1	1.00	1	1 2108404 10.227000	1 2108413 10.768700
_atom_sites_Cartn_tran_matrix_12	0.000	1	1.00	1	1 2108404 -4.624628	1 2108413 0.000000
_atom_sites_Cartn_tran_matrix_13	0.000	1	1.00	1	1 2108404 -0.372498	1 2108413 -3.202476
_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 2108404 11.423388	1 2108413 14.793400
_atom_sites_Cartn_tran_matrix_23	0.000	1	1.00	1	1 2108404 -3.899196	1 2108413 0.000000
_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_hydrogen	0.001	1	1.00	1	4 5000330 geom
_atom_sites_solution_hydrogens	76.394	1	1.00	1	52 1508414 {text}	1370 1100147 {line}	359314 1000001 {word}
_atom_sites_solution_hydrogens_special_details	0.000	1	1.00	1	1 4078330 {text}
_atom_sites_solution_primary	66.391	1	1.00	1	19 2012575 {text}	970 1100691 {line}	312508 1000001 {word}	3 7242518 {0 - 0}
_atom_sites_solution_secondary	59.799	1	1.00	1	683 1100810 {line}	281684 1000004 {word}	3 7242518 {0 - 0}
_atom_type.scat_Cromer_Mann_a1	0.000	7	7.00	7	1 7157803 0.49300	1 7157803 12.21260	1 7157803 2.05450	1 7157803 2.31000	1 7157803 3.04850	1 7157803 3.53920	1 7157803 6.90530
_atom_type.scat_Cromer_Mann_a2	0.000	7	7.00	7	1 7157803 0.32291	1 7157803 1.02000	1 7157803 1.33260	1 7157803 2.28680	1 7157803 2.64120	1 7157803 3.13220	1 7157803 5.20340
_atom_type.scat_Cromer_Mann_a3	0.000	7	7.00	7	1 7157803 0.14019	1 7157803 1.09790	1 7157803 1.43790	1 7157803 1.51700	1 7157803 1.54630	1 7157803 1.58860	1 7157803 2.01250
_atom_type.scat_Cromer_Mann_a4	0.000	7	7.00	7	1 7157803 0.04081	1 7157803 0.70680	1 7157803 0.86500	1 7157803 0.86700	1 7157803 1.02430	1 7157803 1.16630	1 7157803 1.58630
_atom_type.scat_Cromer_Mann_b1	0.000	7	7.00	7	1 7157803 0.00570	1 7157803 1.46790	1 7157803 10.28250	1 7157803 10.51090	1 7157803 13.27710	1 7157803 20.84390	1 7157803 23.21850
_atom_type.scat_Cromer_Mann_b2	0.000	7	7.00	7	1 7157803 1.02100	1 7157803 10.20750	1 7157803 22.21510	1 7157803 26.12570	1 7157803 4.29440	1 7157803 5.70110	1 7157803 9.89330
_atom_type.scat_Cromer_Mann_b3	0.000	7	7.00	7	1 7157803 0.25360	1 7157803 0.26150	1 7157803 0.32390	1 7157803 0.56870	1 7157803 28.99750	1 7157803 3.14236	1 7157803 60.34980
_atom_type.scat_Cromer_Mann_b4	0.000	7	7.00	7	1 7157803 0.14030	1 7157803 0.58260	1 7157803 26.14760	1 7157803 32.90890	1 7157803 51.65120	1 7157803 56.17200	1 7157803 57.79970
_atom_type.scat_Cromer_Mann_c	0.000	7	7.00	7	1 7157803 -0.193200007081	1 7157803 -11.5290002823	1 7157803 0.0030380000826	1 7157803 0.215599998832	1 7157803 0.250800013542	1 7157803 0.277599990368	1 7157803 0.866900026798
_atom_type.scat_dispersion_imag	0.000	7	7.00	7	1 7157803 0.00000	1 7157803 0.00408	1 7157803 0.00962	1 7157803 0.01839	1 7157803 0.03377	1 7157803 0.05506	1 7157803 0.55136
_atom_type.scat_dispersion_real	0.000	7	7.00	7	1 7157803 0.00000	1 7157803 0.00963	1 7157803 0.01920	1 7157803 0.03256	1 7157803 0.05239	1 7157803 0.07537	1 7157803 0.33537
_atom_type.scat_dispersion_source	0.000	7	7.00	7	7 7157803 Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2
_atom_type.scat_source	0.000	7	7.00	7	7 7157803 International Tables Volume C Table 6.1.1.4 (pp. 500-502)
_atom_type.symbol	0.000	7	7.00	7	1 7157803 B	1 7157803 C	1 7157803 F	1 7157803 H	1 7157803 N	1 7157803 O	1 7157803 S
_atom_type__scat_dispersion_imag	0.001	5	5.00	5	5 7010971 0.000	5 7010971 0.004	5 7010971 0.009	5 7010971 0.018	1 7010973 0.509	1 7010974 0.589	1 7010975 0.678	1 7010971 2.805	1 7010972 3.614
_atom_type__scat_dispersion_real	0.001	5	5.00	5	5 7010971 0.000	5 7010971 0.009	5 7010971 0.018	5 7010971 0.031	1 7010971 0.530	1 7010975 1.549	1 7010974 1.965	1 7010972 2.365	1 7010973 3.003
_atom_type_description	80.039	1	5.20	16	7 2003072 {text}	1011 1100915 {line}	1963885 1000000 {word}	84 2001400 {-3.7409 - 111}
_atom_type_dispersion_real	0.000	5	5.00	5	1 4033426 0	1 4033426 0.0181	1 4033426 0.0311	1 4033426 0.0492	1 4033426 0.3331
_atom_type_number_in_cell	0.910	1	4.89	10	2 4329325 {word}	21038 1008808 {-3.739 - 2256}
_atom_type_oxidation_number	1.731	1	4.21	13	34442 1000017 {-4 - 7}
_atom_type_radius_bond	0.270	2	4.76	12	6073 1000002 {0.02 - 2.05}
_atom_type_radius_vdwaals	0.000	5	5.00	5	2 7202240 1.7	1 7202240 1.2	1 7202240 1.55	1 7202240 2.1
_atom_type_scat_Cromer_Mann_a1	1.868	1	5.16	12	45563 1000001 {0 - 73.948}
_atom_type_scat_Cromer_Mann_a2	1.868	1	5.16	12	45563 1000001 {-0.0074 - 73.539}
_atom_type_scat_Cromer_Mann_a3	1.868	1	5.16	12	45563 1000001 {0 - 72.767}
_atom_type_scat_Cromer_Mann_a4	1.868	1	5.16	12	45563 1000001 {-34.193 - 85.7484}
_atom_type_scat_Cromer_Mann_b1	1.868	1	5.16	12	45563 1000001 {-0.0074 - 73.793}
_atom_type_scat_Cromer_Mann_b2	1.868	1	5.16	12	45563 1000001 {-0.002 - 213.187}
_atom_type_scat_Cromer_Mann_b3	1.868	1	5.16	12	45563 1000001 {-34.193 - 213.187}
_atom_type_scat_Cromer_Mann_b4	1.868	1	5.16	12	45563 1000001 {-0.1028 - 213.904}
_atom_type_scat_Cromer_Mann_c	1.869	1	5.16	12	45567 1000001 {-16.378 - 70}
_atom_type_scat_dispersion_i	0.000	5	5.00	5	1 7118511 0.0000	1 7118511 0.0016	1 7118511 0.0033	1 7118511 0.1585	1 7118511 8.3905
_atom_type_scat_dispersion_imag	83.379	1	5.19	16	9 2003072 {text}	9 2003664 {line}	8 2000500 {word}	2044576 1000000 {-6.7648 - 80.009}
_atom_type_scat_dispersion_image	0.001	3	5.25	8	4 7010008 0.000	4 7010008 0.002	3 7010008 0.006	3 7010008 0.094	2 7110775 8.802	1 7010008 0.003	1 7010008 0.010	1 7010008 0.123	1 7110775 0.159	1 7010008 9.227
_atom_type_scat_dispersion_real	83.382	1	5.19	16	8 2003072 {text}	5 2003664 {line}	9 2000500 {word}	2044643 1000000 {-20.21 - 80.01}
_atom_type_scat_dispersion_source	0.294	2	5.10	10	6658 1513876 Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2	313 1513877 custom	61 2108734 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py	40 1547064 International Tables Vol.C Table 4.2.6.8.	8 1559792 Sasaki	1 2022012 Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
_atom_type_scat_dispersitom_type_scat_dispersion_imag	0.000	5	5.00	5	1 7117914 0.0103	1 7117914 0.0362	1 7117914 International Tables Vol C Tables 4.2.6.8 and 6.1.1.4	1 7117914 Mo	1 7117914 O
_atom_type_scat_dispybsion_imag	0.000	3	3.00	3	1 4332948 0.0704	1 4332948 0.8444	1 4332948 5.5486
_atom_type_scat_dispybsion_real	0.000	3	3.00	3	1 4332948 -0.3850	1 4332948 0.0817	1 4332948 0.3463
_atom_type_scat_imag	0.000	3	3.00	3	1 7125507 0.000	1 7125507 0.002	1 7125507 0.070
_atom_type_scat_length_neutron	0.112	1	3.83	8	5 2108734 {word}	2019 1100167 {-3.7409 - 244}
_atom_type_scat_sourc	0.000	5	5.00	5	5 7109961 International Tables Vol C Tables 4.2.6.8 and 6.1.1.4
_atom_type_scat_source	84.370	1	5.15	16	70703 1100155 {text}	1960712 1000000 {line}	20532 1000001 {word}	19 2003798 {-1.6832 - 2.456}
_atom_type_scat_versus_stol_list	0.007	2	4.22	7	135 2102193 {text}
_atom_type_symbol	85.302	1	5.16	16	11 1501458 {text}	7062 1000001 {line}	2072082 1000000 {word}	8 2009611 {0 - 2}
_atom_uiso_or_equiv	0.000	55	55.00	55	55 1505873 {0.043 - 0.114}
_atoms_sites_solution_hydrogens	0.000	1	1.00	1	1 7204292 Fourier difference
_atoms_sites_solution_primary	0.004	1	1.00	1	11 7103942 direct methods	4 7203912 direct method	1 7238073  direct methods	1 7203862  direct methods 	1 7203877 direct
_atoms_sites_solution_secondary	0.004	1	1.00	1	12 7103942 Fourier difference	3 7238072 least squares	1 7203862  difference Fourier maps 	1 7115189 Fourier techniques	1 7203877 geom
_attachment	0.003	1	1.00	1	1 4316727 Dy-5 .cif	1 7053956 Dy.cif	1 4316729 Er-7.cif	1 4316730 Eu-2'.cif	1 4316724 Eu-2.cif	1 4316725 Gd-3.cif	1 4316728 Ho-6.cif	1 7053958 Ho.cif	1 4502651 Ni1'.cif	1 4502649 Ni1.cif	1 4502650 Ni2.cif	1 4316723 Sm-1.cif	1 4316726 Tb-4 .cif
_audit_author_address	0.003	1	1.38	3	22 1559843 {text}
_audit_author_name	0.141	1	1.02	3	9 1560353 {text}	564 1100925 {line}	105 1101016 {word}
_audit_block_code	0.286	1	1.00	1	2 7002652 {text}	1 4026557 {line}	1337 1501970 {word}	11 4123472 {692 - 98204}
_audit_block_doi	0.667	1	1.00	1	3150 1518308 {word}
_audit_block_refno	0.108	1	1.00	1	2 7001421 {word}	507 1504501 {231 - 3669}
_audit_block_usercomment	0.077	1	1.00	1	238 1518727 {line}	123 1542422 {word}	1 4080050 {276 - 276}
_audit_conform.dict_location	0.006	2	2.00	2	28 1502712 ftp://ftp.iucr.org/pub/cif_core.dic	28 1502712 ftp://ftp.iucr.org/pub/cif_pd.dic
_audit_conform.dict_name	0.006	2	2.00	2	28 1502712 cif_core.dic	28 1502712 cif_pd.dic
_audit_conform_dict_location	1.273	1	1.01	2	2 7114883 {text}	1 7114669 {line}	6049 1100746 {word}
_audit_conform_dict_name	1.390	1	1.01	2	6561 1100746 cif_core.dic	51 1547274 cif_pd.dic	2 2103713 cif_ms.dic
_audit_conform_dict_version	1.380	1	1.00	2	2320 1100746 2.3	1690 1501906 2.4	1078 1513955 2.4.3	828 1100747 2.2	252 1503874 2.1	107 1504342 2.0.1	95 1552238 2.4.5	87 2010630 2.1beta5	51 1561780 2.1beta3	5 2103923 1.0	4 1518683 2.4.2	1 2103713 0.47.1	1 4322233 2.0	1 1559113 2.4.	1 7117187 2.4.4
_audit_contact_author	0.023	1	1.00	1	1 7701981 {text}	108 1506209 {line}
_audit_contact_author_address	0.014	1	1.00	1	68 1100153 {text}
_audit_contact_author_email	0.015	1	1.00	1	71 1100153 {word}
_audit_contact_author_fax	0.013	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 4310495 (522)2295551	4 4320354 (525)6232521	4 4329216 +41 21 693 9302	4 8103062 43(512)5072926	3 4024469 +41 (0)21 693 0504	2 4316823 +41 21 693 9305	2 4319237 34()976761187	1 4115215 (+49) 030 2093-6939	1 4115016 +49 (0)89 2180 7806	1 4110161 +49 6151 988788	1 4304950 48 12 6340515
_audit_contact_author_name	0.010	1	1.00	1	21 1558867 {text}	25 1100153 {line}
_audit_contact_author_phone	0.013	1	1.00	1	8 4104228 847-467-1541	6 1508426 +43 512 507 5503	5 4110939 517-355-9715 ext 174	5 4022312 1(302)695-2128	4 4310495 (522)2295500*7297	4 8103062 43(512)5075502	4 1100925 +49 (0)89 2180 77443	4 1100926 +49 (0)89 2180 77442	4 4329216 +41 21 693 9301	4 4320354 (525)6232524	3 4024469 +41 (0)21 693 0635	2 4316823 +41 21 693 9312	2 4319237 34()976761179	1 1100153 +43 512 507 5502	1 4115016 +49 (0)89 2180 7442	1 4110161 +49 6151 988720	1 1559912 +1 514 343 6111 3937	1 1559913 +1 514 340 4711 2579	1 4304950 48 12 6336377 ext.2053	1 4115215 (+49) 030 2093-7385
_audit_contact_letter	0.001	1	1.00	1	5 4037891 {text}
_audit_creation'_method	0.000	1	1.00	1	1 4131309 SHELXL-2014/7
_audit_creation_date	12.832	1	1.00	1	697 1501970 {text}	2986 1100066 {line}	56905 1000002 {word}	4 4022636 {2001 - 2012}
_audit_creation_method	74.388	1	1.00	1	40190 1502072 {text}	22582 1000002 {line}	288490 1000000 {word}
_audit_creation_method_reference	0.015	1	1.00	1	72 1504366 {text}
_audit_creation_record	0.000	1	1.00	1	1 7051137 {text}
_audit_section_references	0.000	1	1.00	1	1 7704677 {text}
_audit_update_record	17.140	1	1.00	1	78572 1100000 {text}	1569 1100001 {line}	794 1000002 {word}
_bond	0.000	752	752.00	752	572 4501346 {word}	180 4501346 {1.1292 - 180}
_c_computing_data_collection	0.000	1	1.00	1	1 4345899 CrystalClear (Rigaku/MSC Inc., 2005)
_cambridge_crystallographer_crsid	0.026	1	1.00	1	120 1543741 adb29	3 1542307 jed2	2 7118673 rg489
_cambridge_crystallographer_email	0.000	1	1.00	1	1 7119844 adb29@cam.ac.uk
_cambridge_crystallographer_name	0.027	1	1.00	1	120 1543741 Andrew Bond	3 1542307 John Davies	2 7118673 Raul Garcia-Rodriguez	1 7049923 Andrew bond
_cambridge_data_id	0.027	1	1.00	1	126 1542307 {word}
_cambridge_sample_id	0.026	1	1.00	1	4 1548454 {line}	118 1542307 {word}
_cambridge_supervisor_crsid	0.026	1	1.00	1	61 4127583 dsw1000	16 4126010 ch664	11 7049914 pdb30	10 1542307 mjg32	6 1543741 svl1000	5 4127984 rjp71	4 4134349 sed33	3 7126510 drs36	3 1560812 hab60	3 2108741 wj10	1 1548454 cpg27	1 7127400 johns@mrc-lmb.cam.ac.uk	1 1559811 oas23
_cambridge_supervisor_name	0.026	1	1.00	1	61 4127583 Dominic Wright	16 4126010 Chris Hunter	11 7049914 Paul Barker	10 1542307 Matthew Gaunt	6 1543741 Steven Ley	5 4127984 Robert Phipps	4 4134349 Sian Dutton	3 7126510 David Spring	3 1560812 Hugo Bronstein	3 2108741 William Jones	1 1548454 Clare Grey	1 7127400 John Sutherland	1 1559811 Oren Scherman
_cambridge_user_crsid	0.026	1	1.00	1	125 1542307 {word}
_cambridge_user_email	0.000	1	1.00	1	1 7119844 mtsanak@mrc-lmb.cam.ac.uk
_cambridge_user_name	0.027	1	1.00	1	126 1542307 {line}
_ccdc_chemdiag_records	0.001	1	1.00	1	1 7121064 comp2.cdx	1 7230704 comp3	1 7121062 comp3.cdx	1 7121063 comp4.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 7237871 same as PHESAZ01	2 7204227 light-emitting diode material	1 1554123 locally archived as 17srv293	1 4035209 tetragonal form see CCDC-1850073	1 4035211 solvent-free see CCDC-1850071, 1850072	1 4003417 redetermination of YUGDOV, CCDC-1052646	1 4515785 redetermination of XAKNAB, CCDC-1434397	1 4515780 redetermination of SEPHAW	1 7237872 presumably same as PHESAZ03	1 4348464 polymorph of VEMQIP	1 4035210 orthorhombic form see CCDC-1850071	1 4034283 PhCl solvate CCDC-11866361	1 1554122 locally archived as 17srv288	1 7121933 isomorphous with IMAYEC (Tb), OHIPAW (Eu), OHIPEA (Gd), OHIPIE (Lu)	1 1554126 fulla data archived locally as 18srv164	1 1554125 full data archived locally as 18srv281	1 1554124 full data archived locally as 17srv286	1 1554120 full data archived locally as 17srv277	1 1554121 frames archived locally as 17srv276
_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 4038348 room temperature phase	1 7237752 room-temperature phase
_ccdc_publ_extra_info	0.006	1	1.00	1	26 1545440 {text}	3 2311789 {line}
_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	99.990	1	1.00	1	472156 1000000 {13.93 - 150.172}
_cell_angle_beta	99.990	1	1.00	1	472156 1000000 {11.93 - 173.895}
_cell_angle_gamma	99.990	1	1.00	1	472156 1000000 {13.93 - 149.9}
_cell_cell_measurement_reflns_used	0.000	1	1.00	1	1 4316827 12069	1 7104355 2331
_cell_diffrn__number	0.000	1	1.00	1	1 4512204 4757
_cell_formula_unit_z	0.001	1	1.00	1	5 7010971 2	1 7010970 8
_cell_formula_units	0.000	1	1.00	1	1 7100732 1.0
_cell_formula_units_Z	96.157	1	1.00	1	3 2100366 {line}	454052 1000000 {0 - 2352}
_cell_formula_units_z	0.000	1	1.00	1	1 4300741 1	1 4062540 16
_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	99.990	1	1.00	1	472156 1000000 {1.4974 - 189.8}
_cell_length_alpha	0.000	1	1.00	1	2 7702372 90.
_cell_length_b	99.990	1	1.00	1	472156 1000000 {1.4974 - 150}
_cell_length_beta	0.000	1	1.00	1	1 7702372 91.71(3)	1 7702373 93.66(4)
_cell_length_c	99.990	1	1.00	1	472156 1000000 {1.6065 - 475.978}
_cell_length_gamma	0.000	1	1.00	1	2 7702372 90.
_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 7111128 34.0	1 7111129 37.4
_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	0.017	1	1.00	1	78 1508078 {16.1 - 114.98}
_cell_measurement_2theta_min	0.017	1	1.00	1	79 1508078 {2.08 - 49.2}
_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_oressure	0.000	1	1.00	1	1 7241829 5.93e6(5)
_cell_measurement_pressure	0.204	1	1.00	1	21 1506829 {line}	15 2100014 {word}	927 1503185 {-0.007 - 9.6e+09}
_cell_measurement_pressure_gPa	0.001	1	1.00	1	1 2108205 0.409(10)	1 2108206 1.77(2)	1 2108207 2.574(13)	1 2108208 4.014(19)	1 2108209 5.01(3)
_cell_measurement_radiation	0.043	1	1.00	1	90 1532833 {line}	115 1504573 {word}
_cell_measurement_refln_index_h	0.000	25	25.00	25	7 4319196 5	7 4319196 2	6 4319196 3	4 4319196 -1	4 4319196 6	4 4319196 -3	4 7213251 1	2 4319196 9	2 7213251 0	2 4319196 -9	2 4319196 -10	1 4319196 10	1 4319196 -8	1 7213251 4	1 4319196 -5	1 4319196 -2	1 4319196 7
_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 6	3 4319196 -4	3 7213251 3	2 4319196 7	2 4319196 -5	2 4319196 -8	1 4319196 -9	1 7213251 5	1 4319196 -7	1 4319196 -6	1 4319196 -3	1 4319196 -2
_cell_measurement_refln_index_l	0.000	25	25.00	25	50 4319196 {-16 - 16}
_cell_measurement_refln_theta	0.000	25	25.00	25	50 4319196 {13.18 - 20.79}
_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	73.411	1	1.00	1	11 2003530 {text}	537 1504347 {line}	889 1502485 {word}	345209 1000000 {-2541 - 1.86945e+09}
_cell_measurement_resolution_max	0.015	1	1.00	1	70 1504366 {0.65 - 1.09}
_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	86.650	1	1.00	1	5 2003480 {line}	15 2104507 {word}	409143 1000000 {-164 - 16050}
_cell_measurement_temperature_k	0.000	1	1.00	1	1 4317544 203
_cell_measurement_tempybature	0.000	1	1.00	1	1 4332948 293(2)
_cell_measurement_theta_	0.000	1	1.00	1	1 7027476 11.04
_cell_measurement_theta_max	73.673	1	1.00	1	4 4021503 {text}	62 2001214 {line}	177 1520553 {word}	347643 1000000 {-90 - 285386}
_cell_measurement_theta_mi	0.000	1	1.00	1	1 4322317 1.8
_cell_measurement_theta_min	73.633	1	1.00	1	1 7212974 {text}	57 1506464 {line}	163 1548487 {word}	347477 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	1.395	1	1.00	1	2 7114290 {line}	6585 1501708 {0 - 2.2897}
_cell_mesaurement_theta_max	0.000	1	1.00	1	1 7204217 14.54
_cell_modulation_dimension	0.058	1	1.00	1	241 1101062 1	34 2100428 2	1 7125179 3
_cell_oxdiff_angle_alpha	0.111	1	1.00	1	525 1502284 {60.522 - 116.251}
_cell_oxdiff_angle_beta	0.111	1	1.00	1	525 1502284 {60.74 - 128.485}
_cell_oxdiff_angle_gamma	0.111	1	1.00	1	525 1502284 {61.4891 - 120.004}
_cell_oxdiff_length_a	0.111	1	1.00	1	525 1502284 {4.3088 - 46.431}
_cell_oxdiff_length_b	0.111	1	1.00	1	525 1502284 {4.3248 - 56.5826}
_cell_oxdiff_length_c	0.111	1	1.00	1	525 1502284 {5.6263 - 102.037}
_cell_oxdiff_measurement_reflns_used	0.101	1	1.00	1	478 1502284 {185 - 250417}
_cell_oxdiff_twin_id	0.014	2	2.08	4	64 1513422 1	64 1513422 2	4 1520544 3	1 7034545 4
_cell_oxdiff_twin_matrix_11	0.014	2	2.08	4	133 1513422 {-1.0078 - 1.0035}
_cell_oxdiff_twin_matrix_12	0.014	2	2.08	4	133 1513422 {-0.9504 - 0.5127}
_cell_oxdiff_twin_matrix_13	0.014	2	2.08	4	133 1513422 {-0.9624 - 1.986}
_cell_oxdiff_twin_matrix_21	0.014	2	2.08	4	133 1513422 {-1.1162 - 1.4597}
_cell_oxdiff_twin_matrix_22	0.014	2	2.08	4	133 1513422 {-1.0026 - 1.0064}
_cell_oxdiff_twin_matrix_23	0.014	2	2.08	4	133 1513422 {-0.6666 - 0.9752}
_cell_oxdiff_twin_matrix_31	0.014	2	2.08	4	133 1513422 {-1.0362 - 1.6973}
_cell_oxdiff_twin_matrix_32	0.014	2	2.08	4	133 1513422 {-0.8321 - 1.4141}
_cell_oxdiff_twin_matrix_33	0.014	2	2.08	4	133 1513422 {-1.0075 - 1.0107}
_cell_oxdiff_twin_number	0.013	1	1.00	1	59 1518063 2	2 4036250 3	1 7034545 4
_cell_oxdiff_volume	0.112	1	1.00	1	527 1502284 {0.0002 - 53793}
_cell_setting	0.000	1	1.00	1	1 7001468 MONOCLINIC
_cell_special_details	0.004	1	1.00	1	17 3500014 {text}	1 3500045 {line}
_cell_subsystem_code	0.002	2	2.00	2	9 2310031 1	9 2310031 2
_cell_subsystem_description	0.005	2	2.00	2	24 2100426 1-st subsystem	24 2100426 2-nd subsystem
_cell_subsystem_matrix_W_1_1	0.005	2	2.00	2	48 2100426 1	2 2100612 0
_cell_subsystem_matrix_W_1_2	0.005	2	2.00	2	49 2100426 0	1 2100612 -1
_cell_subsystem_matrix_W_1_3	0.005	2	2.00	2	50 2100426 0
_cell_subsystem_matrix_W_1_4	0.005	2	2.00	2	42 2100426 0	7 2104447 1	1 2100612 -0.5
_cell_subsystem_matrix_W_1_5	0.001	2	2.00	2	5 2100612 0	1 2100612 1
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_chemical_compound_name	0.000	1	1.00	1	1 2108280 azulene
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_chemical_formula	0.000	1	1.00	1	1 4312412 Sr 2+, C4 N4 Ni 2-, 5(H2 O)
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_chemical_melting_point_C	0.001	1	1.00	1	1 4000043 205	1 4021033 308-9	1 4000042 60
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_chemical_name	0.000	1	1.00	1	2 7125526 {text}
_chemical_name_commom	0.000	1	1.00	1	1 3500079 tetradecylammonium bromide
_chemical_name_common	10.727	1	1.00	2	7678 1100659 {text}	15887 1000002 {line}	25971 1000019 {word}	1117 1501662 {1.10422e-246 - 2.012e+07}
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_chemical_name_common:	0.000	1	1.00	1	1 4313665 bis{diazamethylazoniaphosphaadamantane}tetraiodo ruthenium(II) dihydrate
_chemical_name_common;	0.000	1	1.00	1	1 7702839 ruthenoquine
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_chemical_name_systematic;	0.000	1	1.00	1	1 4304586 4-(4-trifluormethylphenyl)-1,2,3,5-dithiadiazolyl;
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_cod_related_optimal_struct	0.007	1	1.00	1	33 1517077 {1.10122e+06 - 4.11165e+06}
_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	0.129	1	1.00	1	588 1512487 theoretical	17 1546034 powder diffraction	2 1544728 single crystal
_com_computing_data_collection	0.000	1	1.00	1	2 1507743 Bruker SMART
_comment	0.001	1	1.00	1	2 1519758 {text}	1 8103028 {line}
_comment_alert_responses	0.001	1	1.00	1	3 4334599 {text}
_comments	0.002	1	1.00	1	9 4038428 {text}
_commputing_cell_refinement	0.001	1	1.00	1	3 4024870 CrystalClear (Rigaku, 2001)
_comp_computing_data_collection	0.000	1	1.00	1	1 7014705 Bruker SMART
_complex3-fcf	0.000	1	1.00	1	1 4347295 {text}
_compound	0.002	1	1.00	1	4 7218670 name	1 4319072 [MoO(CNBut)4Cl][BPh4] at 100K	1 4319071 [MoO(CNBut)4Cl][BPh4] at 300K	1 4319074 [MoO(PMe3)4Cl][PF6] at 100K	1 4319073 [MoO(dmpe)2Cl]Cl.5H2O at 100K	1 4319075 [MoO(dmpe)2Cl][BPh4] at 200K	1 4319076 [MoO(dmpe)2Cl][PF6] at 100K
_compound_number	0.004	1	1.00	1	2 4303456 1	2 4074170 5	2 4071286 4	1 4314505 7	1 7007009  1 	1 4070283 4g[PF6]	1 4070282 3h[PF6]	1 4070281 3f[BPh4]	1 4070280 3b[BPh4]	1 4070279 3a[BPh4]	1 4337137 3a	1 4315353 3.CH2Cl2	1 4079730 3	1 4074169 2c	1 4074168 2b	1 7011658 2	1 4075657 13	1 4339317 10
_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	0.031	1	1.00	1	135 1518305 SADABS V2012/1 (Bruker AXS Inc.)	2 1544780 SADABS V2012/1 (Bruker AXS)	2 4513968 SADABS V2014/3 (Bruker AXS)	2 1552712 SADABS V2014/5 (Bruker AXS)	1 4033309 SADABS V2008/1 (Sheldrick)	1 7116273 SADABS V2014/3 (Sheldrick 2014)	1 4089195 SADABS V2014/4 (Bruker AXS Inc.)	1 1548576 SADABS V2014/5 (Bruker AXS Inc.)	1 4514745 SADABS V2016/2 - Bruker AXS area detector scaling and absorption correction
_computing.cell_refinement	0.003	1	1.00	1	15 1519000 APEX2 v2013.6--2 (Bruker AXS)
_computing.data_collection	0.003	1	1.00	1	15 1519000 APEX2 (Bruker AXS)	1 7157922 Bruker
_computing.data_reduction	0.003	1	1.00	1	15 1519000 SAINT V8.32B (Bruker AXS Inc., 2013)	1 7157922 SAINT
_computing.molecular_graphics	0.003	1	1.00	1	15 1519000 Bruker SHELXTL
_computing.publication_material	0.003	1	1.00	1	15 1519000 Bruker SHELXTL
_computing.structure_refinement	0.003	1	1.00	1	15 1519000 SHELXL--2013 (Sheldrick 2013)	1 4514745 SHELXL--2016/6 (Sheldrick, 2016)
_computing.structure_solution	0.003	1	1.00	1	15 1519000 SHELXS--97 (Sheldrick 2008)	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	0.003	1	1.00	1	12 4326125 Invariomtool (Huebschle et al, 2007)
_computing_bruker_data_scaling	0.016	1	1.00	1	1 7157879 {text}	76 1545899 {line}
_computing_cell_reduction	0.000	1	1.00	1	1 7024679 HKL2000 (Otwinowski & Minor, 1997)
_computing_cell_refinemen	0.000	1	1.00	1	1 4506222 {text}
_computing_cell_refinement	72.119	1	1.00	1	35034 1100809 {text}	271161 1000005 {line}	34347 1000000 {word}	3 4330512 {0.05 - 7303}
_computing_cell_refinement      	0.000	1	1.00	1	1 4038932 APEX3 v2017.3-0 (Bruker AXS, 2005-2017)
_computing_cell_refinement 	0.004	1	1.00	1	18 4518296       SAINT
_computing_cell_refinement???????	0.000	1	1.00	1	2 1505223 SAINT-Plus (Bruker, 1999)
_computing_cell_refinement\^a	0.003	1	1.00	1	12 7045120 \^A
_computing_cell_refinment_reference	0.015	1	1.00	1	72 1504366 {text}
_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_collecti	0.000	1	1.00	1	1 1504862 Collect (Bruker AXS BV, 1997-2004)
_computing_data_collection	70.777	1	1.00	2	36139 1000018 {text}	279884 1000000 {line}	18188 1000001 {word}	6 4033360 {0.05 - 6334}
_computing_data_collection      	0.000	1	1.00	1	1 4038932 Diamond I19 EH1 GDA (Allan et al., 2017), DIALS (Winter et al., 2018)
_computing_data_collection???????	0.000	1	1.00	1	2 1505223 SMART (Bruker, 1999)
_computing_data_collection\^a	0.001	1	1.00	1	5 7045120 \^A
_computing_data_collection_reference	0.015	1	1.00	1	72 1504366 {text}
_computing_data_correction	0.001	1	1.00	1	3 7004622 {text}
_computing_data_indexing	0.000	1	1.00	1	1 1500024 McMaille
_computing_data_merging	0.004	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	72.440	1	1.00	1	38245 1100809 {text}	266055 1000000 {line}	37760 1000019 {word}	3 4330512 {0.03 - 17.1385}
_computing_data_reduction       	0.000	1	1.00	1	1 4038932 cbf_to_sfrm.py (Johnson & Probert, 2016), SAINT V8.38A (Bruker AXS, 2017)
_computing_data_reduction2	0.000	1	1.00	1	1 4311698 Bruker SAINT v5.04
_computing_data_reduction????????	0.000	1	1.00	1	2 1505223 SAINT-Plus (Bruker, 1999)
_computing_data_reduction_reference	0.015	1	1.00	1	72 1504366 {text}
_computing_data_reductioon	0.000	1	1.00	1	2 7110420 STOE Software package
_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	0.003	1	1.00	1	10 4127935 Grade Web Server, http://grade.globalphasing.org	5 4127572 Grade Web Server, http.//grade.globalphasing.org
_computing_molecular_grap	0.000	1	1.00	1	1 7210582 hics
_computing_molecular_graphics	65.219	1	1.00	3	22758 1000001 {text}	262021 1000000 {line}	23188 1004000 {word}	1 4072394 {0 - 0}
_computing_molecular_graphics2	0.000	1	1.00	1	1 7203787 Ortep-3 for Windows (Farrugia, 1997)
_computing_molecular_graphics????	0.000	1	1.00	1	2 1505223 SHELXTL
_computing_molecular_model	0.003	1	1.00	1	13 4127572 DSR (Kratzert, 2015)
_computing_publication	0.001	1	1.00	1	4 4324231 SHELXL-97 (Sheldrick, 1997)	1 4125762 CIFTAB (Sheldrick, 2013)
_computing_publication_mate	0.000	1	1.00	1	2 7042474 WinGX publication routines (Farrugia, 2012)
_computing_publication_materia	0.000	1	1.00	1	1 7017135 {text}
_computing_publication_material	65.432	1	1.00	1	21504 1000001 {text}	247024 1000005 {line}	40441 1000000 {word}	1 4072394 {0 - 0}
_computing_publication_material2	0.000	1	1.00	1	1 7203787 WinGX publication routines (Farrugia, 1999)
_computing_publication_material??	0.000	1	1.00	1	2 1505223 SHELXTL
_computing_publication_materiall	0.000	1	1.00	1	1 7039660 WinGX publication routines (Farrugia, 1999)
_computing_publication_materimal	0.000	1	1.00	1	2 8102679 SHELXTL (Sheldrick, 2008)
_computing_publication_matybial	0.000	1	1.00	1	1 4332948 BrukYb SHELXTL
_computing_publishing_material	0.000	1	1.00	1	1 7051317 BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_r-bragg	0.000	1	1.00	1	1 7055456 1.413	1 1540393 1.447
_computing_refinement_gui	0.011	1	1.00	1	25 1518252 shelXle (Huebschle, 2014)	17 4086177 shelXle rev 647 (Hubschle et al, 2011)	12 1508353 shelXle (Huebschle et al, 2011)
_computing_special_details	0.009	1	1.00	1	41 1503541 {text}
_computing_structure_graphics	0.000	1	1.00	1	1 4309590 ORTEP-II (Johnson, 1976)
_computing_structure_refinemen	0.000	1	1.00	1	1 4311204 SHELXL-93 (Sheldrick, 1993)
_computing_structure_refinement	83.395	1	1.00	1	14797 1000001 {text}	362374 1000000 {line}	16621 1000019 {word}
_computing_structure_refinement??	0.000	1	1.00	1	2 1505223 SHELXTL
_computing_structure_smlution	0.000	1	1.00	1	1 7009328 xtal
_computing_structure_solut	0.000	1	1.00	1	1 4076415 SHELXS-97
_computing_structure_solutio	0.000	1	1.00	1	1 4506208 SHELXS-97 (Sheldrick, 2008)
_computing_structure_solution	78.028	1	1.00	1	17687 1100053 {text}	333411 1000000 {line}	17350 1100716 {word}
_computing_structure_solution????	0.000	1	1.00	1	2 1505223 SHELXTL (Bruker, 1999)
_computing_structure_solutions	0.002	1	1.00	1	8 4301002 SHELXS-97 (Sheldrick, 1990)	2 4308459 SHELXS-97 (Sheldrick, 1997)
_computingication_material	0.000	1	1.00	1	1 4080806 SHELXL97 (Sheldrick, 1997)
_contact_crystallographer_email	0.021	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	0.020	1	1.00	1	92 1501852 Richard Staples	3 7104777 Britt Vanchura
_conventional_r1_(i>2\s(i))	0.007	1	1.00	1	5 4070473 0.034	3 4068684 0.020	3 4314406 0.028	2 7000502 0.018	2 4314409 0.048	2 4314411 0.038	2 4065647 0.033	2 4070472 0.030	1 7113400 0.032	1 7702882 0.026	1 4314407 0.022	1 7002668 0.035	1 7001147 0.021	1 7001146 0.040	1 4070475 0.042	1 7702881 0.043	1 4314405 0.017	1 7002671 0.051	1 4070474 0.054
_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
_cumputing_publication_material	0.000	1	1.00	1	1 7043564 {text}
_d(hkl)_range	0.000	1	1.00	1	1 7010416 (12.453 - 0.809) 	1 7051011 (14.228 - 0.867)
_d_diffrn_detector_area_resol_mean	0.000	1	1.00	1	1 7155913 8.3333
_d_diffrn_measurement_device_type	0.000	1	1.00	1	1 1514541 Bruker APEX-II CCD	1 4001452 CCD area detector
_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	2 4504085 {text}
_data_compound	0.000	1	1.00	1	1 4505045 1	1 7207698 LiVOPO4.2H2O
_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
_data_structure_shelx_hkl_file	0.000	1	1.00	1	1 7223441 {text}
_database_code_amcsd	0.715	1	1.00	1	3374 1000148 {130 - 19792}
_database_code_depnum_ccdc_archive	0.000	1	1.00	1	1 7050321 CCDC 227344
_database_code_depnum_csd_archive	0.000	1	1.00	1	1 4307142 CSD 416090	1 4307143 CSD 416130
_database_code_depnum_icsd_archive	0.001	1	1.00	1	1 7224082 ICSD 430421	1 7224083 ICSD 430422	1 7224084 ICSD 430423	1 7224085 ICSD 430424
_database_code_name	0.000	1	1.00	1	1 4032020 JMC1
_definition	0.000	1	1.00	1	1 7022014 {text}
_details_about_the_squeezed_material	0.001	1	1.00	1	3 7233569 {text}
_detector_sample_distance_cm	0.008	1	1.00	1	24 4065647 6.00	11 4070473 5.00	3 7007799 4.00	1 4314406 6.50
_di_diffrn_measurement_device_type	0.000	1	1.00	1	1 4000975 IPDS2
_di_diffrn_source	0.000	1	1.00	1	1 1554084 micro-source
_dif_diffrn_radiation_source	0.001	1	1.00	1	2 7234096 Enhance (Mo) X-ray Source	1 7030185 Sealed Tube	1 4083114 TXS rotating anode
_diff_measd_fract_theta_full	0.000	1	1.00	1	1 4318840 0.992
_diff_measd_fract_theta_max	0.000	1	1.00	1	1 4318840 0.992
_diff_reflns_theta_full	0.000	1	1.00	1	1 4318840 27.50
_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-detector	0.001	1	1.00	1	5 7232044 scintillation counters
_diffrn.ambient_temp_esd	0.001	1	1.00	1	5 4037819 2.0
_diffrn_ambient__temperature	0.001	1	1.00	1	6 4024869 150(2)
_diffrn_ambient_environment	1.918	1	1.00	1	8 4115742 {text}	544 1504350 {line}	8506 1507947 {word}
_diffrn_ambient_pressure	0.801	1	1.00	1	110 1506829 {line}	5 1516355 {word}	3666 1000007 {0 - 3.78e+09}
_diffrn_ambient_pressure_gPa	0.001	1	1.00	1	1 2100635 0.0001	1 2100638 1.46	1 2100641 2.59	1 2100644 5.57	1 2100647 8.28
_diffrn_ambient_temperature	85.533	1	1.00	1	4 1507277 {line}	21 2001739 {word}	403864 1000000 {0 - 3548}
_diffrn_ambient_temperature_device	0.000	1	1.00	1	1 7704667 Oxford Cryostream 800
_diffrn_ambient_temperature_k	0.000	1	1.00	1	1 4317544 203
_diffrn_ambient_tempybature	0.000	1	1.00	1	1 4332948 293(2)
_diffrn_attenuator_code	0.005	1	1.27	4	19 1505699 1	2 4321857 13.364	2 1505699 2	2 1505699 3	2 1505699 4	1 4323408 yes
_diffrn_attenuator_scale	0.005	1	1.27	4	28 1505699 {0 - 91.4}
_diffrn_crystal_support	0.000	1	1.00	1	2 4114274 glass capillary
_diffrn_crystal_treatment	0.073	1	1.00	1	198 1504972 {text}	146 1540562 {line}
_diffrn_delta_phi	0.000	1	1.00	1	1 8100923 0.8
_diffrn_detector	6.224	1	1.00	1	49 1517954 {text}	27399 1100153 {line}	1944 1502195 {word}
_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_me	0.000	1	1.00	1	1 7025581 14.63
_diffrn_detector_area_resol_mea	0.000	1	1.00	1	1 4036775 8.3660
_diffrn_detector_area_resol_mean	25.300	1	1.00	1	75 1506722 {text}	2741 1502261 {line}	1910 1100771 {word}	114741 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	27 1519661 {text}	4 1100964 {line}
_diffrn_detector_distance-ccd	0.022	1	1.00	1	102 1502584 {4.89 - 11.95}
_diffrn_detector_dtime	0.090	1	1.00	1	367 1503680 1.195	43 1550069 0.000	10 7240684 0.004	2 4023366 1.215	1 7229459 0.004 (microseconds)	1 4078797 0.690(10)
_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	4.662	1	1.00	1	69 1517694 {text}	8891 1100964 {line}	13052 1100153 {word}
_diffrn_diffrn_measurement_device_type	0.000	1	1.00	1	1 4508206 Nonius cad4
_diffrn_low_temperature	0.000	1	1.00	1	2 4503914 120(2)
_diffrn_me	0.000	1	1.00	1	1 7210582 asured_fraction_theta_max
_diffrn_mea_surement_method	0.000	1	1.00	1	1 7154909 \f and \w scans
_diffrn_measd_fraction_theta_full	0.001	1	1.00	1	2 8101787 0.997	1 8102168 0.919	1 8101786 0.989	1 8102169 0.996
_diffrn_measd_fraction_theta_max	0.002	1	1.00	1	2 8101787 0.997	1 8102168 0.919	1 8101777 0.953	1 8101983 0.982	1 8101776 0.987	1 8101786 0.989	1 8102169 0.996
_diffrn_measured_fract_theta_max	0.000	1	1.00	1	1 4077823 99.6
_diffrn_measured_fraction	0.008	1	1.00	1	8 7000519 0.990	6 4084113 0.997	4 7000635 0.995	3 4345983 0.982	2 4345985 0.980	2 7000517 0.981	2 7013460 0.994	2 7015066 0.996	2 4084114 0.998	1 7013459 0.969	1 4345984 0.975	1 7000520 0.983	1 7000521 0.984	1 7015064 0.986	1 7015065 0.993
_diffrn_measured_fraction_t=d3eta_max	0.000	1	1.00	1	1 7009302 0.996
_diffrn_measured_fraction_theta_full	79.147	1	1.00	1	230 1504370 {line}	8 1502139 {word}	373495 1000004 {0 - 118551}
_diffrn_measured_fraction_theta_fuo27	0.000	1	1.00	1	1 4324245 0.995
_diffrn_measured_fraction_theta_max	79.145	1	1.00	1	1 2007673 {text}	17 1504370 {line}	3 7036784 {word}	373703 1000001 {0 - 140}
_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 1547744  1.00 degrees, -1.0 sec, detector distance 74.82 mm	1 7155446  2.00 degrees, -1.0 sec, detector distance 75.02 mm	1 7049137  1.00 degrees, 6.4 sec, detector distance 200.00 mm	1 4132029  1.00 degrees, 5.3 sec, detector distance 200.01 mm	1 7119442  1.00 degrees, 4.7 sec, detector distance 55.00 mm	1 7118400  1.00 degrees, 4.2 sec, detector distance 75.00 mm	1 4118449  1.00 degrees, 30.0 sec, detector distance 75.00 mm	1 7705661  1.00 degrees, 3.0 sec, detector distance 100.00 mm	1 4130408  1.00 degrees, 21.1 sec, detector distance 75.00 mm	1 7119443  1.00 degrees, 20.0 sec, detector distance 74.895 mm	1 7705664  1.00 degrees, 2.0 sec, detector distance 80.00 mm	1 4130411  1.00 degrees, 12.0 sec, detector distance      75.00 mm	1 7119441  1.00 degrees, 10.0 sec, detector distance 96.00 mm	1 7118401  1.00 degrees, 1.7 sec, detector distance 55.00 mm	1 7705662  1.00 degrees, 1.0 sec, detector distance 80.00 mm
_diffrn_measurement.device	0.000	1	1.00	1	1 4514745 Bruker Kappa APEX II CCD
_diffrn_measurement.method	0.002	1	1.00	1	9 1547744 \w scans
_diffrn_measurement_	0.000	1	1.00	1	2 2108457 phi scan
_diffrn_measurement_details	4.237	1	1.00	1	18511 1501666 {text}	1320 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
_diffrn_measurement_detector_type	0.003	1	1.00	1	16 2021898 PHOTON 100 CMOS
_diffrn_measurement_device	12.983	1	1.00	1	2492 1009024 {text}	52912 1000000 {line}	5904 1000024 {word}
_diffrn_measurement_device-type	0.012	1	1.00	1	20 1515493 Bruker Kappa Apex2	14 4074671 Enraf-nonius DIP2000	5 7027002   Enraf-nonius DIP2000 	4 4074669 Nonius KappaCCD	3 7025137 Enraf-Nonius CAD4	2 4319275 Enraf-nonius DIP2000 	2 4502077 Oxford Diffraction XCALIBUR	2 1502956 Rigaku Saturn724+	1 7212513 Bruker SMART	1 7204033 Bruker SMART CCD Area Detector	1 7027272 Stoe IPDS 
_diffrn_measurement_device_details	0.207	1	1.00	1	752 1502956 {text}	227 1516003 {line}
_diffrn_measurement_device_t	0.000	1	1.00	1	1 7000508 Enraf Nonius CAD4
_diffrn_measurement_device_typ	0.000	1	1.00	1	1 7106999 Rigaku Mercury375R (2x2 bin mode)	1 4503997 Rigaku RAXIS-RAPID
_diffrn_measurement_device_type	74.609	1	1.00	1	8574 1100895 {text}	325466 1000001 {line}	18262 1100110 {word}	2 1505056 {0 - 8.366}
_diffrn_measurement_device_type  	0.000	1	1.00	1	1 4038932 Dectris Pilatus 2M pixel-array photon-counting detector
_diffrn_measurement_device_type2	0.013	1	1.00	1	57 1540467 Rigaku AFC12 (Right)	3 4033904 Rigaku R-AXIS SPIDER IP	2 7056056 Rigaku AFC11
_diffrn_measurement_domega	0.013	1	1.00	1	47 4110002 0.30	6 4116932 1.1+0.35tg(theta)	4 4110004 0.50	1 7111085 0.3	1 4116017 0.3 	1 4327673 0.7 + 0.35 tan q	1 4327672 1.0 + 0.35 tan q	1 7050468 1.0+0.35tg(theta)	1 7027482 1.5+0.35tg(theta)
_diffrn_measurement_frame_size-ccd	0.022	1	1.00	1	97 1502584 512	5 1504719 1024
_diffrn_measurement_frame_time-ccd	0.022	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 4118046 40	4 4024142 45	3 4000728 8	3 1502584 25	3 4118047 5	3 4072165 53	2 4103325 90	2 7105625 60	1 4025390 120	1 4000729 12
_diffrn_measurement_frame_width-ccd	0.022	1	1.00	1	47 1504112 0.3	20 1502584 -0.30	10 1503594 -0.5	8 1508201 -0.3	8 4023560 0.5	5 4000728 0.30	4 1518718 512	2 1508202 -0.299988	1 4112060 0.2	1 1506736 0.3000
_diffrn_measurement_frames_number	0.000	1	1.00	1	1 7012830 36	1 7012832 45
_diffrn_measurement_method	75.483	1	1.00	1	2902 1100139 {text}	274833 1000000 {line}	78649 1000001 {word}	46 1506361 {0 - 16.2141}
_diffrn_measurement_method       	0.000	1	1.00	1	1 4038932 thin-slice \f and \w scans
_diffrn_measurement_method 	0.004	1	1.00	1	18 4518296       \w scans
_diffrn_measurement_method\^a	0.002	1	1.00	1	11 7045120 \^A
_diffrn_measurement_method_special_details	0.000	1	1.00	1	1 4313398 {text}
_diffrn_measurement_mrthod	0.000	1	1.00	1	1 4310285 area detector
_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	0.013	1	1.00	1	25 4110002 20	11 4110003 30	6 4505298 43	6 4327672 60	2 4503249 15	2 7114678 54	1 7009719 35	1 4327673 999	1 7027482 75	1 4116932 70	1 7011301 64.6	1 4311824 64	1 7027480 10	1 7011300 30.15	1 7203714 22	1 7011299 20.15	1 4110004 120
_diffrn_measurement_specimen_support	0.792	1	1.00	1	40 1550200 {text}	2824 1502419 {line}	875 1503608 {word}
_diffrn_measurement_specimen_suppport	0.015	1	1.00	1	63 1547384 magnetic support whith 10 micron nylon fiber cryoloop	4 4311857 magnetic support whith 20 micron nylon fiber cryoloop	4 1547388 magnetic support whith MicroMount
_diffrn_measurement_time	0.001	1	1.00	1	2 4076852 10	1 7009402 constant; 15.00&^o&0/min. in &Gw
_diffrn_measurement_total_frames-ccd	0.022	1	1.00	1	102 1502584 {310 - 6040}
_diffrn_measurement_total_time-ccd	0.022	1	1.00	1	102 1502584 {5 - 54}
_diffrn_measurement_type	0.000	1	1.00	1	1 7114928 Bruker
_diffrn_measurment_method	0.001	1	1.00	1	3 7057378 \w scan
_diffrn_msd_fraction_theta_full	0.000	1	1.00	1	1 8101984 0.984	1 8101775 0.985
_diffrn_msd_fraction_theta_max	0.000	1	1.00	1	1 8101984 0.984	1 8101775 0.985
_diffrn_number_total	0.101	1	1.00	1	479 1506511 {0 - 91378}
_diffrn_orient_matrix_11	0.001	1	1.00	1	1 7008964 -0.01956	1 7008963 -0.04358	1 7010171 0.01560	1 7051280 0.04271	1 7010172 0.08971
_diffrn_orient_matrix_12	0.001	1	1.00	1	1 7008964 -0.01988	1 7051280 -0.07382	1 7010172 0.03103	1 7010171 0.03399	1 7008963 0.03912
_diffrn_orient_matrix_13	0.001	1	1.00	1	1 7010171 0.00286	1 7008963 0.01161	1 7051280 0.03253	1 7010172 0.03761	1 7008964 0.04558
_diffrn_orient_matrix_21	0.001	1	1.00	1	1 7008964 -0.00623	1 7010172 -0.02996	1 7051280 0.02109	1 7008963 0.02245	1 7010171 0.03925
_diffrn_orient_matrix_22	0.001	1	1.00	1	1 7010171 -0.01355	1 7008964 -0.06695	1 7051280 0.04282	1 7008963 0.05833	1 7010172 0.05877
_diffrn_orient_matrix_23	0.001	1	1.00	1	1 7008963 -0.01851	1 7008964 -0.02010	1 7010171 0.00018	1 7010172 0.01984	1 7051280 0.09206
_diffrn_orient_matrix_31	0.001	1	1.00	1	1 7008963 -0.03421	1 7051280 -0.07526	1 7010171 0.00040	1 7010172 0.00136	1 7008964 0.05651
_diffrn_orient_matrix_32	0.001	1	1.00	1	1 7008963 -0.01156	1 7008964 -0.01426	1 7010172 0.00059	1 7010171 0.00072	1 7051280 0.00519
_diffrn_orient_matrix_33	0.001	1	1.00	1	1 7008963 -0.05411	1 7010171 -0.11168	1 7008964 0.03084	1 7051280 0.03835	1 7010172 0.09087
_diffrn_orient_matrix_UB_11	5.272	1	1.00	3	2 4110614 {word}	24918 1100690 {-0.380768 - 7.50015e+07}
_diffrn_orient_matrix_UB_12	5.272	1	1.00	3	2 4110614 {word}	24918 1100690 {-0.309915 - 0.395119}
_diffrn_orient_matrix_UB_13	5.266	1	1.00	3	2 4110614 {word}	24892 1100690 {-0.426512 - 0.291049}
_diffrn_orient_matrix_UB_21	5.271	1	1.00	3	2 4110614 {word}	24917 1100690 {-0.357604 - 4}
_diffrn_orient_matrix_UB_22	5.271	1	1.00	3	2 4110614 {word}	24917 1100690 {-0.363866 - 0.31583}
_diffrn_orient_matrix_UB_23	5.271	1	1.00	3	2 4110614 {word}	24916 1100690 {-0.284726 - 0.306859}
_diffrn_orient_matrix_UB_31	5.272	1	1.00	3	2 4110614 {word}	24918 1100690 {-0.386373 - 4}
_diffrn_orient_matrix_UB_32	5.272	1	1.00	3	2 4110614 {word}	24919 1100690 {-0.382891 - 0.400693}
_diffrn_orient_matrix_UB_33	5.272	1	1.00	3	1 7114897 {line}	2 4110614 {word}	24919 1100690 {-0.409925 - 48065}
_diffrn_orient_matrix_type	2.595	1	1.00	3	340 1503680 {text}	9942 1501708 {line}	2001 1100798 {word}
_diffrn_orient_matrix_ub_11	0.001	1	1.00	1	1 4000324 -0.068785	1 4000234 -0.069178	1 7100075 0.01	1 4000445 0.061076
_diffrn_orient_matrix_ub_12	0.001	1	1.00	1	1 4000234 -0.048703	1 4000445 -0.067692	1 7100075 0	1 4000324 0.09586
_diffrn_orient_matrix_ub_13	0.001	1	1.00	1	1 7100075 0	1 4000234 0.002288	1 4000324 0.008525	1 4000445 0.03999
_diffrn_orient_matrix_ub_21	0.001	1	1.00	1	1 4000445 -0.026221	1 7100075 0	1 4000234 0.036006	1 4000324 0.045536
_diffrn_orient_matrix_ub_22	0.001	1	1.00	1	1 4000324 -0.009661	1 4000445 -0.061034	1 4000234 -0.091855	1 7100075 0.01
_diffrn_orient_matrix_ub_23	0.001	1	1.00	1	1 4000445 -0.038	1 7100075 0	1 4000234 0.022427	1 4000324 0.073198
_diffrn_orient_matrix_ub_31	0.001	1	1.00	1	1 4000234 -0.004304	1 7100075 0	1 4000445 0.070846	1 4000324 0.092908
_diffrn_orient_matrix_ub_32	0.001	1	1.00	1	1 7100075 0	1 4000445 0.001391	1 4000234 0.014177	1 4000324 0.039239
_diffrn_orient_matrix_ub_33	0.001	1	1.00	1	1 4000324 -0.029011	1 4000445 -0.051335	1 7100075 0.01	1 4000234 0.153658
_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}
_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 12.3400	1 7151244 13.4600	1 7151244 14.9700	1 7151244 15.0000
_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 4319196 -5	5 7151244 4	4 4319196 6	4 4319196 -3	4 7151244 -4	2 4319196 9	2 7213251 0	2 4319196 -9	2 4319196 -10	1 4319196 10	1 4319196 -8	1 4319196 -2	1 4319196 7
_diffrn_orient_refln_index_k	0.001	25	25.00	25	8 7151244 2	7 4319196 -1	7 7151244 3	6 4319196 -5	6 7151244 5	6 4319196 4	6 4319196 0	6 4319196 1	5 4319196 -2	5 4319196 -3	3 4319196 -4	3 7213251 6	2 4319196 7	2 4319196 -8	1 4319196 -9	1 4319196 -7	1 4319196 -6
_diffrn_orient_refln_index_l	0.001	25	25.00	25	75 4319196 {-16 - 16}
_diffrn_oxdiff_ac3_digest_frames	0.043	1	1.00	1	202 1546411 {text}
_diffrn_oxdiff_ac3_digest_hkl	0.042	1	1.00	1	196 1546411 {text}	2 4134157 {word}
_diffrn_oxdiff_ac4_digest_frames	0.005	1	1.00	1	22 1557397 {text}
_diffrn_oxdiff_ac4_digest_hkl	0.001	1	1.00	1	7 7049470 {text}
_diffrn_oxdiff_digest_frames	0.062	1	1.00	1	291 1552450 {text}
_diffrn_oxdiff_digest_hkl	0.062	1	1.00	1	291 1552450 {text}
_diffrn_oxdiff_twin_id	0.034	2	2.08	4	160 1518063 1	160 1518063 2	10 1548043 3	2 1548043 4
_diffrn_oxdiff_twin_integration_method	0.017	1	1.00	1	79 1542914 simultaneous
_diffrn_oxdiff_twin_ratio	0.034	2	2.08	4	332 1518063 {0.0203 - 0.9797}
_diffrn_oxdiff_twin_reflns_isolated	0.034	2	2.08	4	332 1518063 {0 - 101312}
_diffrn_oxdiff_twin_reflns_overlapped	0.034	2	2.08	4	332 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	0.003	1	1.00	1	1 2021861 0.18 GPa	1 2021862 0.49 GPa	1 2021853 0.69	1 2021863 0.98	1 2021864 1.34 GPa	1 2021854 1.5	1 2021858 16.43	1 2021865 2.1	1 2021866 2.39 GPa	1 2021855 2.69	1 2021859 20.27	1 2021856 4.56	1 2021857 7.4
_diffrn_radaition_monochromator	0.000	1	1.00	1	1 2311799 multilayer optics
_diffrn_radiarion_monochromator	0.000	1	1.00	1	1 7702808 graphite
_diffrn_radiation.monochromator	0.002	1	1.00	1	9 4033639 TRIUMPH curved--crystal	1 4514745 graphite	1 4087781 multilayer QUAZAR
_diffrn_radiation.type	0.000	1	1.00	1	1 4514745 Mo K\a
_diffrn_radiation_collimation	0.860	1	1.00	1	3122 1100139 {line}	109 1508316 {word}	832 1100925 {0.07 - 0.8}
_diffrn_radiation_details	0.001	1	1.00	1	5 7232044 {text}
_diffrn_radiation_detector	0.942	1	1.00	1	183 1516874 {text}	2603 1100139 {line}	1662 1501833 {word}
_diffrn_radiation_detector_dtime	0.003	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_mo?chromator	0.000	1	1.00	1	2 4331546 graphite
_diffrn_radiation_monoc4romator	0.000	1	1.00	1	1 7236683 mirror
_diffrn_radiation_monochromador	0.002	1	1.00	1	8 4316623 graphite
_diffrn_radiation_monochromator	69.197	1	1.00	2	91 1506722 {text}	27066 1000006 {line}	299579 1000000 {word}	17 1561127 {0.50018 - 1.5406}
_diffrn_radiation_monochromator  	0.000	1	1.00	1	1 4038932 double crystal silicon 111
_diffrn_radiation_monochromatoráá	0.000	1	1.00	1	1 4346186 QUAZAR multilayer optics
_diffrn_radiation_monochromator_	0.000	1	1.00	1	1 4349232 silicon 111
_diffrn_radiation_monochrometor	0.001	1	1.00	1	3 7010643 graphite
_diffrn_radiation_monochromotor	0.000	1	1.00	1	1 4125321 silicon 111
_diffrn_radiation_polarisn_norm	0.197	1	1.00	1	724 1100153 0	137 1546202 270	32 1100139 90	18 1559081 -90	14 4321988 90.0	2 4313441 0.00	1 7028208 100(2)
_diffrn_radiation_polarisn_ratio	0.121	1	1.00	1	2 7104463 {line}	569 1100000 {-0.148 - 166}
_diffrn_radiation_probe	7.643	1	1.00	2	34782 1100000 x-ray	1245 1100167 neutron	25 1508970 electron	20 2021853 synchrotron	8 2108763 MLZ SR9B (hot source)	5 7242652 x-rays	2 4003656 X-rays	2 4088548 X-rays-AND-NEUTRONS	1 7707169 Helios Multi--layer Optic	1 2108392 Synchrotron	1 4119149 neutron,x-ray
_diffrn_radiation_source	56.140	1	1.00	1	174 1502715 {text}	262834 1000000 {line}	2088 1501776 {word}
_diffrn_radiation_source         'undulator,	0.000	1	1.00	1	1 4038932 Beamline I19, Diamond Light Source, RAL'
_diffrn_radiation_source_type	0.001	1	1.00	1	1 4313309 ChemMatCARS APS beamline sector 15	1 1559590 Enhance (Mo) X-ray Source	1 7040807 SLS BEAMLINE X06DA	1 7700945 SuperNova (Mo) X-ray Source
_diffrn_radiation_type	85.112	1	1.00	3	261 1512558 {text}	40372 1000001 {line}	361600 1000000 {word}	4 1516109 {1.54056 - 726.369}
_diffrn_radiation_type           	0.000	1	1.00	1	1 4038932 synchrotron 
_diffrn_radiation_wavelength	85.511	1	1.00	5	1 7110465 {text}	57 1000024 {line}	234 1100913 {word}	404120 1000000 {-1 - 2.95891}
_diffrn_radiation_wavelength.id	0.000	2	2.00	2	1 7229636 K\a1	1 7229636 K\a2
_diffrn_radiation_wavelength.wavelength	0.000	2	2.00	2	1 7229636 1.54059	1 7229636 1.54439
_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	9 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 4117903 11-BM Advanced Photon Source	1 4129049 HB-2A, HFIR, ORNL	1 4129048 HB2A, HFIR, ORNL	1 4341975 High resolution synchrotron, 11-BM, APS, ANL	1 4341974 synchrotron and neutron, 11-BM , POWGEN
_diffrn_radiation_wavelength_determination	0.024	1	1.02	2	103 1547997 fundamental	10 7240684 estimated
_diffrn_radiation_wavelength_id	0.232	1	1.18	2	877 1501816 {word}	421 1501685 {0.71073 - 15197}
_diffrn_radiation_wavelength_wt	0.110	1	1.92	2	998 1100000 {0 - 1}
_diffrn_radiation_xray_symbol	0.148	1	1.00	2	593 1508313 K-L~3~	77 1513453 K-L~2,3~	26 1508316 Mo	3 4002661 Cu K-L~2~	3 4002661 Cu K-L~3~	1 1502284 K\a
_diffrn_radition_source	0.000	1	1.00	1	1 7121459 fine-focus sealed tube
_diffrn_raiation_monochromator	0.000	1	1.00	1	1 4084772 graphite
_diffrn_rdiation_source	0.000	1	1.00	1	1 7057384 Fine-focus sealed tube
_diffrn_refflns_theta_full	0.000	1	1.00	1	1 4342352 60
_diffrn_reffrns_number	0.000	1	1.00	1	1 4342352 393
_diffrn_reffrns_theta_max	0.000	1	1.00	1	1 4342352 60
_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	0.033	1457	56765.99	431403	1 7705257 {text}	56 7705257 {word}	8741906 1558171 {-60 - 9999}
_diffrn_refln_index_k	0.033	1457	56765.99	431403	4 7705257 {text}	54 7705257 {word}	8741905 1558171 {-45 - 21825}
_diffrn_refln_index_l	0.033	1457	56765.99	431403	3 7241138 {text}	53 7705257 {word}	8741907 1558171 {-63 - 21825}
_diffrn_refln_intensity_net	0.031	1457	56912.19	431403	3 7241138 {text}	55 7705257 {word}	8309122 1558171 {-3261.69 - 999999}
_diffrn_refln_intensity_u	0.031	1457	56912.19	431403	3 7241138 {text}	52 7705257 {word}	8309125 1558171 {-61 - 36525.7}
_diffrn_refln_scale_group_code	0.008	4841	31905.76	155988	1180513 1559792 {-2 - 191}
_diffrn_refln_scan_mode	0.003	1	1.00	1	10 2100858 ot	1 7027326 om	1 7027327 omega
_diffrn_refln_scan_mode_backgd	0.003	1	1.00	1	14 4000021 mo	1 4300084 MO
_diffrn_refln_scan_rate	0.093	1	1.00	1	190 1503375 10	121 1502888 5	58 1504215 20	27 1503374 30	18 1546800 1	6 2100858 4.88	6 1550262 60	5 4124566 2	2 4517465 0.05	2 4117328 15	2 4119684 3	1 4025418 10.0	1 4517463 4	1 1505507 40	1 4131382 8
_diffrn_refln_scan_width	0.101	1	1.00	1	1 7115128 {word}	475 1502252 {0.3 - 2.64}
_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	0.003	1	1.00	1	13 4033640 narrow--frame
_diffrn_reflns_2theta_max	0.003	1	1.00	1	3 4333664 150.00	3 1560610 160.00	3 7027276 24.99	3 7702395 25.00	1 7702396 25.05	1 7702398 25.15	1 7051011 48.4
_diffrn_reflns_2theta_min	0.001	1	1.00	1	3 1560610 10.00	3 4333664 30.00	1 7051011 2.9
_diffrn_reflns_Laue_measured_fraction_full	17.039	1	1.00	1	4 4035083 {line}	80453 1508696 {0 - 11}
_diffrn_reflns_Laue_measured_fraction_max	17.054	1	1.00	1	80528 1508696 {0 - 1.168}
_diffrn_reflns_av_R_equivalents	82.960	1	1.00	1	5 1555664 {text}	108 1100913 {line}	46 1100924 {word}	391579 1000000 {-2.082 - 42547.9}
_diffrn_reflns_av_\s	0.000	1	1.00	1	1 7114742 I/netI 0.027	1 7114743 I/netI 0.036
_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
_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 7028809 0.0237	1 7028810 0.0309	1 7028811 0.0310	1 7055165 0.0743
_diffrn_reflns_av_r_eqivalents	0.000	1	1.00	1	1 7204609 0.0197
_diffrn_reflns_av_sigmaI/netI	54.087	1	1.00	1	12 1100913 {line}	255388 1000000 {0 - 2.1178e+06}
_diffrn_reflns_av_sigmai/deti	0.008	1	1.00	1	36 1506511 {0.0294 - 0.3226}
_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 7010973 0.031	1 7010974 0.042	1 7010972 0.052	1 7010975 0.056	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	22.588	1	1.00	1	106660 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 7033936 0.0184	1 7033933 0.0223	1 7033930 0.0249	1 7033931 0.0471	1 7055002 0.0491	1 7033932 0.0497	1 7040456 0.0670	1 7033935 0.1088	1 7033937 0.1201	1 7033934 0.1636
_diffrn_reflns_av_unetl/neti	0.006	1	1.00	1	27 7021437 {0.0152 - 0.1045}
_diffrn_reflns_av_unetl/netl	0.001	1	1.00	1	1 7022760 0.0087	1 7022757 0.0143	1 7022759 0.0167	1 7022758 0.0382	1 1544296 0.0717	1 7033088 0.0962	1 7033397 0.1896
_diffrn_reflns_av_unetli/neti	0.001	1	1.00	1	1 7032065 0.0295	1 7034766 0.0430	1 4348308 0.0778	1 4348309 0.0871
_diffrn_reflns_av_uniti/neti	0.001	1	1.00	1	1 7109126 0.0381	1 7109124 0.0536	1 7109125 0.0719	1 7224651 0.0836
_diffrn_reflns_av_unneti/neti	0.001	1	1.00	1	1 7054949 0.0259	1 7218290 0.0319	1 7054951 0.0419	1 7054950 0.0508	1 7218289 0.0555
_diffrn_reflns_class_av_R_eq	0.014	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}
_diffrn_reflns_class_code	0.000	2	2.00	2	1 2107283 Main	1 2107283 Sat1
_diffrn_reflns_class_d_res_high	0.001	20	20.00	20	100 1502224 {0.75 - 100}
_diffrn_reflns_class_d_res_low	0.001	20	20.00	20	100 1502224 {0.73 - 3.56}
_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 19	5 1502224 9	5 1502224 8	5 1502224 7	5 1502224 6	5 1502224 5	5 1502224 4	5 1502224 3	5 1502224 20	5 1502224 2	5 1502224 1	5 1502224 18	5 1502224 17	5 1502224 16	5 1502224 15	5 1502224 14	5 1502224 13	5 1502224 12	5 1502224 11	5 1502224 10
_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_limit_max	0.000	1	1.00	1	1 4505824 0
_diffrn_reflns_h_limit_min	0.000	1	1.00	1	1 4505824 -13
_diffrn_reflns_h_max	0.006	1	1.00	1	3 7027273 11	3 7010005 14	2 7009338 0	2 7009334 8	2 7008963 22	2 7009337 18	2 7010006 13	2 7009335 10	1 7213342 15	1 7027372 16	1 7010007 12	1 7213343 19	1 7110713 20	1 7213341 21	1 7009333 24	1 7010171 30	1 7111199 31	1 4319154 -24	1 7010172 9
_diffrn_reflns_h_min	0.006	1	1.00	1	12 4319154 0	3 7009339 -14	2 7009335 -10	2 7027273 -11	2 7009337 -18	2 7009338 -20	2 7009334 -8	1 7010007 -12	1 7213342 -15	1 7027372 -16	1 7008963 -21
_diffrn_reflns_k_limit_max	0.000	1	1.00	1	1 4505824 15
_diffrn_reflns_k_limit_min	0.000	1	1.00	1	1 4505824 -15
_diffrn_reflns_k_max	0.006	1	1.00	1	10 7008963 0	3 7009335 14	2 4319154 15	2 7009334 17	2 7009339 18	1 7009337 11	1 7051280 12	1 7010007 13	1 7027273 16	1 7110713 22	1 7111200 23	1 7009336 24	1 7010004 25	1 7010171 32	1 7213341 8
_diffrn_reflns_k_min	0.006	1	1.00	1	15 7008963 0	3 4319154 -13	2 7009335 -14	1 7010172 -10	1 7213342 -12	1 7009333 -15	1 7027273 -16	1 7010006 -17	1 7051280 -2	1 7110714 -20	1 7010628 -22	1 7027275 -32
_diffrn_reflns_l_limit_max	0.000	1	1.00	1	1 4505824 17
_diffrn_reflns_l_limit_min	0.000	1	1.00	1	1 4505824 -17
_diffrn_reflns_l_max	0.006	1	1.00	1	4 7008963 0	3 7010005 16	3 4319154 19	2 7010172 10	2 7010628 22	2 7010004 14	2 7009334 17	2 7009333 18	1 7010006 34	1 7009337 31	1 7009338 23	1 7008964 2	1 7009336 15	1 7027275 13	1 7111200 12	1 7213343 11	1 7051280 1
_diffrn_reflns_l_min	0.006	1	1.00	1	12 7009334 0	3 7009335 -16	2 7008963 -23	1 7213343 -11	1 7111200 -12	1 7027275 -13	1 7010007 -14	1 4319154 -17	1 7009333 -18	1 7009339 -19	1 7110714 -22	1 7010006 -34	1 7010172 -4	1 7051280 -7	1 7010171 -9
_diffrn_reflns_laue_measured_fraction_full	1.201	1	1.00	1	3 4123821 {line}	5668 1519369 {0 - 1.212}
_diffrn_reflns_laue_measured_fraction_max	1.207	1	1.00	1	5698 1519369 {0 - 1.239}
_diffrn_reflns_limit_h_max	83.662	1	1.00	2	6 2001496 {line}	395048 1000000 {-1e+06 - 999}
_diffrn_reflns_limit_h_min	83.657	1	1.00	2	3 2001390 {line}	1 4350156 {word}	395030 1000000 {-999 - 1e+06}
_diffrn_reflns_limit_index_m_1_max	0.037	1	1.00	1	78 1101062 1	30 1550370 2	28 1545111 3	10 1559957 4	9 2104672 7	8 2104693 6	5 2104447 5	3 2104673 8	1 2100612 11	1 4303369 9
_diffrn_reflns_limit_index_m_1_min	0.037	1	1.00	1	78 1101062 -1	30 1550370 -2	29 1545111 -3	12 2104447 -5	9 1559957 -4	9 2104672 -7	3 2104673 -8	1 2100612 -11	1 2104693 -6	1 4303369 -9
_diffrn_reflns_limit_index_m_2_max	0.006	1	1.00	1	27 2100428 1	1 2104269 4	1 2104094 5	1 2100612 9
_diffrn_reflns_limit_index_m_2_min	0.006	1	1.00	1	29 2100428 -1	1 2100612 -9
_diffrn_reflns_limit_k_max	83.667	1	1.00	2	5 2001496 {line}	395073 1000000 {-1e+06 - 1425.99}
_diffrn_reflns_limit_k_min	83.663	1	1.00	2	2 2006113 {line}	1 4350156 {word}	395056 1000000 {-999 - 1e+06}
_diffrn_reflns_limit_l_max	83.667	1	1.00	2	5 2001496 {line}	2 2003784 {word}	395074 1000000 {-1e+06 - 2997}
_diffrn_reflns_limit_l_min	83.664	1	1.00	2	2 2006113 {line}	2 4350156 {word}	395059 1000000 {-999 - 1e+06}
_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 1540595 2242	1 1547006 4584	1 1532833 6503
_diffrn_reflns_number	83.747	1	1.00	1	1 4323893 {text}	28 2002964 {line}	39 1506751 {word}	395386 1000000 {-13 - 1.75983e+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	0.009	1	1.00	1	41 4065647 {8686 - 159930}
_diffrn_reflns_numbyb	0.000	1	1.00	1	1 4332948 1557
_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_ful	0.016	1	1.00	1	77 1512368 {0.718 - 1}
_diffrn_reflns_point_group_measured_fraction_full	18.222	1	1.00	1	86045 1508696 {0 - 25.035}
_diffrn_reflns_point_group_measured_fraction_max	18.259	1	1.00	1	86221 1508696 {0 - 26.372}
_diffrn_reflns_r_av_equivalents	0.000	1	1.00	1	1 7227317 0.0000
_diffrn_reflns_reduction_process	1.524	1	1.00	1	3763 1501708 {text}	3051 1100664 {line}	288 1507476 {word}	94 1507456 {0 - 213233}
_diffrn_reflns_reduction_process;	0.001	1	1.00	1	3 7208838 {text}
_diffrn_reflns_resolution_full	0.000	1	1.00	1	1 4001849 0.400	1 4106454 82.55
_diffrn_reflns_resolution_max	0.021	1	1.00	1	100 1504366 {0.39 - 1.82}
_diffrn_reflns_sigmai/neti	0.017	1	1.00	1	79 1508696 {0.0113 - 0.185}
_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	79.207	1	1.00	1	1 2009106 {text}	204 1504370 {line}	7 1505760 {word}	373806 1000004 {0 - 99999}
_diffrn_reflns_theta_fuo27	0.000	1	1.00	1	1 4324245 26.40
_diffrn_reflns_theta_max	83.733	1	1.00	1	25 1504370 {line}	3 2001253 {word}	395359 1000000 {0 - 225}
_diffrn_reflns_theta_min	81.085	1	1.00	1	14 1504370 {line}	4 2001253 {word}	382867 1000000 {-49 - 1050}
_diffrn_reflns_total	0.001	1	1.00	1	1 7238072 2087	1 7238073 3578	1 7238074 6743
_diffrn_reflns_transf_matrix_11	0.007	1	1.00	1	33 1543212 {-0.145599 - 0.151958}
_diffrn_reflns_transf_matrix_12	0.007	1	1.00	1	33 1543212 {-0.161054 - 0.145877}
_diffrn_reflns_transf_matrix_13	0.007	1	1.00	1	33 1543212 {-0.16744 - 0.081676}
_diffrn_reflns_transf_matrix_21	0.007	1	1.00	1	33 1543212 {-0.144516 - 0.093427}
_diffrn_reflns_transf_matrix_22	0.007	1	1.00	1	33 1543212 {-0.184591 - 0.192557}
_diffrn_reflns_transf_matrix_23	0.007	1	1.00	1	33 1543212 {-0.174197 - 0.161832}
_diffrn_reflns_transf_matrix_31	0.007	1	1.00	1	33 1543212 {-0.107439 - 0.145415}
_diffrn_reflns_transf_matrix_32	0.007	1	1.00	1	33 1543212 {-0.14115 - 0.148386}
_diffrn_reflns_transf_matrix_33	0.007	1	1.00	1	33 1543212 {-0.097056 - 0.085635}
_diffrn_reflns_twin_matrix	0.000	1	1.00	1	2 7024826 {text}
_diffrn_reflns_uneti/neti	0.002	1	1.00	1	2 7207321 0.004	2 1561412 0.039	1 7207320 0.003	1 4104052 0.010	1 4104049 0.011	1 4104051 0.012	1 4104050 0.013	1 1561411 0.035	1 1561413 0.036
_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	2 7120052 0.032	1 7056266 0.054	1 7034916 0.1511	1 7034912 0.1196	1 7048703 0.0871	1 4123699 0.0798	1 7122079 0.0742	1 4035658 0.0710	1 7048145 0.060	1 7229959 0.0563	1 7039191 0.0541	1 7057629 0.0000	1 4037446 0.0516	1 4346670 0.0456	1 7119771 0.045	1 7219709 0.0441	1 7047134 0.0440	1 7227915 0.0432	1 7226731 0.0346	1 4130331 0.0288
_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	0.014	3	10.21	24	694 1504366 {-120 - 330}
_diffrn_scan_exptime	0.014	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 4107727 30.00	13 1505438 3.00	12 4107821 8.00	11 4332838 110.00	9 1504934 6.00	9 4108538 12.00	8 4103785 4.00
_diffrn_scan_frames	0.014	3	10.21	24	694 1504366 {13 - 360}
_diffrn_scan_kappa	0.014	3	10.21	24	694 1504366 {-179 - 165}
_diffrn_scan_number	0.014	3	10.21	24	694 1504366 {1 - 24}
_diffrn_scan_omega	0.014	3	10.21	24	628 1504366 -	32 1504934 -40.00	28 1504368 40.00	2 4104261 -29.00	1 4304394 -69.00	1 7202433 0.00	1 4331725 41.00	1 4332634 51.00
_diffrn_scan_omega1	0.014	3	10.21	24	694 1504366 0.00
_diffrn_scan_phi	0.014	3	10.21	24	66 1504368 {word}	628 1504366 {-178 - 350}
_diffrn_scan_start	0.014	3	10.21	24	694 1504366 {-180 - 129}
_diffrn_scan_theta	0.014	3	10.21	24	694 1504366 {-90 - 107}
_diffrn_scan_theta1	0.014	3	10.21	24	694 1504366 0.00
_diffrn_scan_type	0.014	3	10.21	24	628 1504366 omega	66 1504368 phi
_diffrn_scan_width	0.014	3	10.21	24	674 1504366 1.00	20 4110621 0.75
_diffrn_source	14.187	1	1.00	1	217 1517954 {text}	63235 1100153 {line}	3536 1502702 {word}	4 2021967 {0 - 6853}
_diffrn_source 	0.004	1	1.00	1	18 4518296             Â&#x00A0 microfocus tube
_diffrn_source.source	0.001	1	1.00	1	3 7242396 Ius 2.0	1 4514745 fine--focus tube
_diffrn_source.type	0.001	1	1.00	1	3 7242396 microfocus
_diffrn_source\^a	0.002	1	1.00	1	8 7045120 \^A
_diffrn_source_current	1.650	1	1.00	1	98 1550980 {line}	422 1501970 {word}	7272 1100153 {0 - 1000}
_diffrn_source_details	0.008	1	1.00	1	34 1552212 thermal neutrons, supermirror guides	3 1560109 Allan et al. (2017)	2 7119892 synchrotron radiation	1 7112867 Generator Seifert ID3003
_diffrn_source_monochromator	0.015	1	1.00	1	36 1515947 MONTEL Multi-layer	33 1543045 Bruker TRIUMPH curved-graphite	3 1550214 graphite	1 7023135 mirror
_diffrn_source_power	1.395	1	1.00	1	15 4106849 {line}	122 1501970 {word}	6449 1100153 {0 - 55000}
_diffrn_source_size	0.202	1	1.00	1	458 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	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	5 4036683 12mm x 0.4 mm long fine-focus	4 2108325 0.6 \\times 0.6 cm^2^	2 1532833 0.4 x 12 mm fine focus	2 1540595 micro-focus filament	1 7240067 0.1 x 1 mm fine focus	1 4083425 12 mm x 0.4 mm long fine-focus	1 7112867 12 mm x 0.4mm long fine-focus	1 7702894 12mm x 0.4mm long fine-focus
_diffrn_source_source	0.006	1	1.00	1	20 1561669 Incoatc Ius 3.0 	6 7126146 microfocus sealed tube
_diffrn_source_take-off_angle	0.001	1	1.00	1	4 2108325 56.30	1 7112867 6	1 7233629 6.0
_diffrn_source_target	0.661	1	1.00	1	4 4002063 {text}	12 3000001 {line}	3106 1500040 {word}
_diffrn_source_type	4.284	1	1.00	1	7 1552237 {text}	19264 1100972 {line}	960 1500040 {word}
_diffrn_source_voltage	1.461	1	1.00	1	100 1550980 {line}	422 1501970 {word}	6379 1100153 {0 - 50000}
_diffrn_specimen_support	0.002	1	1.00	1	10 4072858 glass fibre
_diffrn_standard_number	0.000	1	1.00	1	1 7702210 0
_diffrn_standard_refln_index_h	1.026	1	2.99	134	1 4074665 {line}	1 2103810 {word}	14508 1008808 {-25 - 28}
_diffrn_standard_refln_index_k	1.026	1	2.99	134	1 4074665 {line}	1 2103810 {word}	14507 1008808 {-30 - 28}
_diffrn_standard_refln_index_l	1.026	1	2.99	134	2 4321291 {text}	1 4074665 {line}	11 2103810 {word}	14495 1008808 {-42 - 48}
_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 7013670 1.168	1 7013669 1.201	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_	0.000	1	1.00	1	1 7702533 none
_diffrn_standards_decay_%	17.210	1	1.00	3	34 1506711 {text}	2965 1100809 {line}	13272 1100133 {word}	64998 1000001 {-9800 - 22923}
_diffrn_standards_decay_%-	0.000	1	1.00	1	1 7216946 4.15
_diffrn_standards_decay_%s	0.001	1	1.00	1	5 7028687 0
_diffrn_standards_decay_\%	0.001	1	1.00	1	1 7051280 -0.61	1 7010172 -10.89	1 7010171 -2.15	1 7008963 -24.05	1 7008964 0.84
_diffrn_standards_decay_corr_max	0.045	1	1.00	1	213 1501916 {1 - 2.813}
_diffrn_standards_decay_corr_min	0.045	1	1.00	1	213 1501916 {0.547 - 1}
_diffrn_standards_interval	0.000	1	1.00	1	1 4077034 150
_diffrn_standards_interval_count	9.701	1	1.00	1	13 2003242 {text}	1232 1100809 {line}	3686 1100133 {word}	40876 1000001 {-0.3 - 1.29665e+09}
_diffrn_standards_interval_time	8.611	1	1.00	1	44 2008710 {text}	1369 1100809 {line}	4002 1100133 {word}	35244 1000001 {-15 - 72901}
_diffrn_standards_interval_time-s	0.000	1	1.00	1	1 4317544 3600
_diffrn_standards_monochromator	0.000	1	1.00	1	1 4110080 graphite
_diffrn_standards_number	24.927	1	1.00	2	24 2002005 {text}	2124 1000020 {line}	3831 1100133 {word}	111730 1000001 {0 - 431251}
_diffrn_standards_number         	0.000	1	1.00	1	1 4038932 0
_diffrn_standards_refln_index_h	0.001	3	3.00	3	5 7010970 0	4 7010973 -1	3 7010971 2	2 7010973 -2	2 7010971 1	1 7010970 -3	1 7010972 3
_diffrn_standards_refln_index_k	0.001	3	3.00	3	6 7010970 -3	3 7010971 1	3 7010975 3	1 7010972 -1	1 7010973 -2	1 7010970 -4	1 7010970 -6	1 7010972 0	1 7010972 2
_diffrn_standards_refln_index_l	0.001	3	3.00	3	7 7010970 0	5 7010971 -1	1 7010972 -2	1 7010971 -3	1 7010971 -4	1 7010973 1	1 7010970 2	1 7010970 5
_diffrn_standards_source	0.000	1	1.00	1	1 4110080 0.3 mm focus rotating anode
_diffrn_standars_interval_time	0.000	1	1.00	1	1 7052195 120 min
_diffrn_standars_number	0.000	1	1.00	1	1 7052195 3
_diffrn_temperature	0.001	1	1.00	1	2 7051106 193(2)	1 4311326 -173.15(2)	1 7203983 150	1 4317526 221(3)
_diffrn_theta_max	0.001	1	1.00	1	1 7010172 19.9991	1 7051280 22.4983	1 7008964 27.4970	1 7008963 27.5100	1 7010171 27.5481	1 4319154 27.6
_diffrn_twin_id	0.000	2	2.00	2	1 7109428 1	1 7109428 2
_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
_diiron(iii)	0.000	1	1.00	1	1 7110238 SRBPBP
_dirrrn_radiation_monochromator	0.000	1	1.00	1	1 7703461 mirror optics
_disorder_refine_details	0.000	1	1.00	1	1 7123810 {text}
_dx,g	0.000	1	1.00	1	1 1543882 cm-3 4.956
_e_exptl_absorpt_correction_type	0.000	1	1.00	1	1 7023586 multi-scan
_elnb_number	0.000	1	1.00	1	2 4038428 {text}
_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	0.000	1	1.00	1	1 4101711 cyclopropane.ci
_eof	0.000	1	1.00	1	1 1507432 Content-Type: application/x-unknown-content-type-cif_auto_file; name="sscolumn.cif" Content-Disposition: inline; filename="sscolumn.cif"
_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 {text}
_exptl.absorpt_correction_type	0.000	1	1.00	1	1 4514745 Multi--Scan
_exptl.absorpt_process_details	0.000	1	1.00	1	1 7157470 {text}
_exptl.bruker_absorpt_correction_t_ratio	0.000	1	1.00	1	1 4084232 0.763
_exptl_aabsorpt_process_details	0.000	1	1.00	1	2 7115009 none
_exptl_abosrpt_process_details	0.001	1	1.00	1	3 7027580  The correction was based on a series of psi-scans.	1 7011277 (North et al., 1968)
_exptl_absorp_coefficient_mu	0.000	1	1.00	1	1 7051317 0.948
_exptl_absorp_correction_type	0.003	1	1.00	1	13 7127251 none
_exptl_absorp_process_details	0.000	1	1.00	1	1 7203967 SADABS (G.M.Sheldrick,1997), R(int)=0.050 before correction
_exptl_absorpt__process_details	0.006	1	1.00	1	23 1502553 SCALEPACK (Otwinowski & Minor, 1997)	3 4024870 CrystalClear (Rigaku, 2001)	1 4025352 SADABS (Sheldrick 1996)
_exptl_absorpt_coefficient_mm	0.000	1	1.00	1	1 4319494 0.21
_exptl_absorpt_coefficient_mu	84.743	1	1.00	1	1 7014180 {text}	110 1100913 {line}	24 2001253 {word}	400025 1000000 {0 - 20081.8}
_exptl_absorpt_coefficient_mu_cm	0.030	1	1.00	1	141 4020133 {0.688 - 118.875}
_exptl_absorpt_correction_T_ave	0.000	1	1.00	1	1 4000324 0.8087	1 4000445 0.9371
_exptl_absorpt_correction_T_max	71.986	1	1.00	8	12 2001903 {text}	132 1505724 {line}	173 1540750 {word}	339614 1000000 {-183 - 9865}
_exptl_absorpt_correction_T_min	71.987	1	1.00	8	8 2001903 {text}	133 1505724 {line}	173 2001609 {word}	339622 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 4313663 1.28047	1 4313664 1.51202	1 4319469 2.283
_exptl_absorpt_correction_a_min	0.001	1	1.00	1	1 7014052 0.73	1 4313664 0.73269	1 4313663 0.86934	1 4319471 1.088	1 4319469 1.666
_exptl_absorpt_correction_detail	0.000	1	1.00	1	1 4313281 {text}	1 7015069 {line}
_exptl_absorpt_correction_details	0.004	1	1.00	1	5 4033928 {text}	12 1503742 {line}
_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 7207320 2.220	1 7207321 2.322	1 7207322 2.379	1 4511943 2.820
_exptl_absorpt_correction_nazim	0.004	1	1.00	1	9 4116932 3	1 4110002 10.1	1 7110428 2.63	1 7114679 2.85	1 7027481 2.89	1 7009718 3.2	1 7009719 4.1	1 7027483 4.6	1 4110004 4.73	1 7114678 4.94	1 7110926 6.12	1 4110003 7.1	1 7111085 SADABS
_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 7219541 0.50	1 7219542 0.58
_exptl_absorpt_correction_t-max	0.004	1	1.00	1	3 7009333 0.85	2 7027273 0.70	2 7009337 0.82	2 7213342 0.97	1 7027275 0.51	1 7110713 0.57	1 7110714 0.64	1 7009338 0.68	1 7027274 0.76	1 7009339 0.86	1 7010005 0.89	1 7009334 0.90	1 7009336 0.91	1 7009335 0.94	1 7010007 0.96	1 7213341 0.99
_exptl_absorpt_correction_t-min	0.004	1	1.00	1	2 7213341 0.88	2 7009333 0.78	2 7009337 0.53	1 7009339 0.66	1 7213342 0.91	1 7009334 0.86	1 7009336 0.80	1 7009335 0.77	1 7010006 0.75	1 7111200 0.71	1 7110714 0.21	1 7111199 0.57	1 7010007 0.54	1 7027273 0.50	1 7010004 0.44	1 7110713 0.40	1 7027275 0.38	1 7009338 0.25
_exptl_absorpt_correction_t_ave	0.055	1	1.00	1	1 7114669 {line}	259 1506415 {0.0081 - 1.0782}
_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 1560391 0.363	1 1561495 0.521	1 1561494 0.564	1 1560392 0.645	1 1560393 0.812
_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	80.558	1	1.00	3	478 1505250 {text}	8722 1000019 {line}	371203 1000000 {word}	1 4321651 {25 - 25}
_exptl_absorpt_empirical_details	0.002	1	1.00	1	8 7059381 {text}
_exptl_absorpt_empirical_full_max	0.001	1	1.00	1	1 7226612 1.255	1 7124056 1.299	1 7157575 1.375	1 7059381 1.394	1 7124057 1.430
_exptl_absorpt_empirical_full_min	0.001	1	1.00	1	1 7124057 0.731	1 7059381 0.732	1 7157575 0.768	1 7124056 0.836	1 7226612 0.905
_exptl_absorpt_factor_muR	0.000	1	1.00	1	1 4000445 0.023	1 4000324 0.042
_exptl_absorpt_factor_mur	0.041	1	1.00	1	195 1503185 {0 - 18.043}
_exptl_absorpt_process-details	0.000	1	1.00	1	1 7010142 Blessing, 1995
_exptl_absorpt_process_descript	0.001	1	1.00	1	5 4020133 psi-scan
_exptl_absorpt_process_detail	0.005	1	1.00	1	15 1503901 BRUKER SADABS	2 7037311 SADABS, BRUKER (2009)	1 7106563 BRUKER SADAABS	1 7057600 Bruker SADABS	1 7055636 SADABS	1 4123347 SADABS (Sheldrick, 2009)	1 7037310 SADABS-2014/5 (Krause et al., 2015) was used for absorption correction.
_exptl_absorpt_process_details	63.007	1	1.00	5	90046 1100139 {text}	150605 1000000 {line}	56858 1000005 {word}	16 4000406 {0.036891 - 40433}
_exptl_absorpt_process_details'sadabs;bruker,2000'	0.000	1	1.00	1	1 7242338 {text}
_exptl_absorpt_process_details)	0.000	1	1.00	1	1 1505873 (North, Phillips & Mathews, 1968)
_exptl_absorpt_process_detailssadabs	0.000	1	1.00	1	1 1544991 {text}
_exptl_absorpt_process_detais	0.001	1	1.00	1	2 7111266 SADABS (Sheldrick, Bruker, 2000)	1 7151363 (SADABS (Sheldrick, Bruker, 2000))
_exptl_absorpt_process_type	0.001	1	1.00	1	2 4318715 Empirical	1 7008252 sadabs
_exptl_absorpt_processn_detail	0.000	1	1.00	1	1 4305165 BRUKER SADABS
_exptl_absorpt_rmerge_after	0.010	1	1.00	1	49 1512865 {0.0093 - 0.1608}
_exptl_absorpt_rmerge_before	0.010	1	1.00	1	49 1512865 {0.0093 - 0.1867}
_exptl_absorpt_sadabs_corrected_reflns	0.001	1	1.00	1	2 4346110 116051	1 4346114 40562	1 4346112 47222	1 4346113 48021	1 4346111 48787
_exptl_absorpt_sadabs_input_reflns	0.001	1	1.00	1	2 4346110 116307	1 4346114 40876	1 4346112 47373	1 4346113 48336	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 4346113 0.111	1 4346111 0.112	1 4346112 0.118	1 4346114 0.125
_exptl_absorpt_sadabs_threshold	0.001	1	1.00	1	6 4346110 1.500
_exptl_absorpt_special_details	0.273	1	1.00	1	742 1519646 {text}	331 1518906 {line}	204 1545718 {word}	10 1549222 {0 - 0.9849}
_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 7057635 0.4723	1 4306100 0.9191	1 8101741 0.9763	1 4306099 0.9861	1 4318982 0.9938	1 7207531 0.9966	1 4318983 0.9993	1 7111092 0.9994
_exptl_absorption_process_details	0.000	1	1.00	1	1 7010138 Blessing, 1995	1 4073643 SADABS (Sheldrick, 1986)
_exptl_adsorpt_correction_type	0.000	1	1.00	1	1 7110353 none
_exptl_apsorpt_process_details	0.000	1	1.00	1	1 7114930 {text}
_exptl_aspecial_details	0.000	1	1.00	1	1 7700103 {text}
_exptl_atmosphere	0.004	1	1.00	1	10 1561947 Ar	7 1561949 air
_exptl_crystal_	0.000	1	1.00	1	1 7216589 orange/red
_exptl_crystal_F_000	83.700	1	1.00	1	10 2002080 {line}	8 2009390 {word}	395217 1000000 {-42 - 864435}
_exptl_crystal__size_mid	0.000	1	1.00	1	1 4310706 0.021
_exptl_crystal_collour	0.000	1	1.00	1	1 7059486 colorless
_exptl_crystal_color	0.004	1	1.00	1	8 4033604 colorless	3 1544183 orange	2 4515207 light blue	1 1544187 dark orange	1 7704357 ligh yellow	1 7045200 light yellow	1 4077685 pale yellow	1 1544184 red	1 1544188 reddish orange	1 4088976 yellow
_exptl_crystal_colour	78.847	1	1.00	2	340 1512096 {text}	36556 1000005 {line}	335357 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	1.990	1	1.00	1	8604 1502284 clear	570 1505958 metallic	202 1508313 dull	4 4034757 lusterous	2 4088669 Dark	2 4088668 Lusterous	2 4130749 dark	2 3500019 translucent	1 7007743  lustrous 	1 7109901 colorless	1 7122173 colourless	1 7060561 fluorescent	1 7044217 light	1 7237161 opaque	1 4088678 orange	1 7128030 pale
_exptl_crystal_colour_modifier	1.586	1	1.00	1	1 4117511 {text}	2 1550065 {line}	7488 1502284 {word}
_exptl_crystal_colour_primary	5.429	1	1.00	1	28 1544632 {line}	25610 1502015 {word}
_exptl_crystal_corlour	0.000	1	1.00	1	1 7233205 Colourless
_exptl_crystal_density_diffrn	90.655	1	1.00	1	7 2008093 {line}	6 2001722 {word}	428062 1000000 {0 - 1248.21}
_exptl_crystal_density_meas	2.248	1	1.00	1	8 1506707 {text}	70 1506813 {line}	197 1501942 {word}	10340 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	7 2001722 293	7 2003051 295(2)	4 2008093 295	2 4323287 290	2 4323288 298	1 7205030 573	1 7103044 0	1 7205029 523	1 7205028 473	1 7205027 423	1 7205026 373	1 4500892 298(2)	1 4323289 297	1 1555109 291(2)	1 7205024 173	1 7238096 100(2)	1 7152238 100
_exptl_crystal_density_method	56.540	1	1.00	1	74 1559712 {text}	263040 1000004 {line}	3853 1100871 {word}	15 1517986 {0.102 - 35.83}
_exptl_crystal_descriprion	0.000	1	1.00	1	1 8101846 block
_exptl_crystal_description	79.204	1	1.00	2	879 1512096 {text}	14537 1004013 {line}	358538 1000000 {word}	50 1544046 {0 - 36580}
_exptl_crystal_f_000'	0.010	1	1.00	1	48 1514408 {339.86 - 16732.8}
_exptl_crystal_face_index_h	2.201	1	10.57	78	109849 1100146 {-945 - 884}
_exptl_crystal_face_index_h_	0.006	6	9.19	18	239 1506322 {-19 - 24}
_exptl_crystal_face_index_k	2.208	1	10.56	78	2 4121360 {text}	110121 1100146 {-794 - 251}
_exptl_crystal_face_index_l	2.208	1	10.56	78	2 4121360 {text}	110121 1100146 {-168 - 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	2.208	1	10.56	78	3 1560124 {text}	1 4101840 {word}	110145 1100146 {-5 - 20}
_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	0.150	1	1.00	2	20 4067175 {text}	145 1502584 {line}	535 1502972 {word}	12 4128055 {1 - 15197}
_exptl_crystal_lustre	0.000	1	1.00	1	1 8102080 blank
_exptl_crystal_modifier	0.000	1	1.00	1	1 8102080 light
_exptl_crystal_preparation	0.955	1	1.00	1	704 1100672 {text}	2465 1100181 {line}	1340 1100179 {word}	2 4135331 {1 - 293}
_exptl_crystal_preparation'	0.000	1	1.00	1	1 7152186 C3H7NO'
_exptl_crystal_pressure_history	0.017	1	1.00	1	8 9006649 {text}	74 1008070 {line}
_exptl_crystal_primary	0.000	1	1.00	1	1 8102080 yellow
_exptl_crystal_radius	0.000	1	1.00	1	1 7241038 0.05
_exptl_crystal_recrystallisation_method	0.001	1	1.00	1	3 7210674 {text}
_exptl_crystal_recrystallization_method	2.794	1	1.00	1	463 1504399 {text}	11775 1502054 {line}	956 1503389 {word}	1 7705296 {293 - 293}
_exptl_crystal_size_length	0.007	1	1.00	1	23 7050146 0.35	3 4516713 0.000	3 1552818 0.500	1 4310706 0.07	1 8102080 0.2
_exptl_crystal_size_max	81.535	1	1.00	2	108 1506789 {line}	153 1505939 {word}	384752 1000000 {0 - 600}
_exptl_crystal_size_max_mm	0.000	1	1.00	1	1 4317544 0.40
_exptl_crystal_size_mid	81.488	1	1.00	2	93 1506789 {line}	129 1507115 {word}	384567 1000000 {0 - 450}
_exptl_crystal_size_mid_mm	0.000	1	1.00	1	1 4317544 0.36
_exptl_crystal_size_min	81.521	1	1.00	2	85 1506789 {line}	160 1507115 {word}	384701 1000000 {-0.13 - 400}
_exptl_crystal_size_min_mm	0.000	1	1.00	1	1 4317544 0.30
_exptl_crystal_size_rad	0.172	1	1.00	1	6 2003556 {line}	3 2003711 {word}	805 1008808 {0 - 26380}
_exptl_crystal_solvent	0.000	1	1.00	1	1 1505873 t-butyl methyl ether
_exptl_crystal_thermal_history	0.168	1	1.00	1	140 1001352 {text}	652 1000048 {line}
_exptl_crystals_number	0.001	1	1.00	1	5 4023465 1	1 4022331 4
_exptl_cystal_density_method	0.000	1	1.00	1	1 7008386 not measured
_exptl_mol_weight	0.000	1	1.00	1	1 1540393 376.42
_exptl_oxdiff_absorpt_process_details	0.002	1	1.00	1	11 1549821 {text}
_exptl_oxdiff_crystal_face_indexfrac_h	0.983	4	11.52	78	53450 1502196 {-183.855 - 184.851}
_exptl_oxdiff_crystal_face_indexfrac_k	0.983	4	11.52	78	53450 1502196 {-250.695 - 250.701}
_exptl_oxdiff_crystal_face_indexfrac_l	0.983	4	11.52	78	53450 1502196 {-167.901 - 167.901}
_exptl_oxdiff_crystal_face_x	0.983	4	11.53	78	53500 1502196 {-11.9592 - 11.9823}
_exptl_oxdiff_crystal_face_y	0.983	4	11.53	78	53500 1502196 {-12.4902 - 12.4888}
_exptl_oxdiff_crystal_face_z	0.983	4	11.53	78	53500 1502196 {-11.3187 - 11.2629}
_exptl_process_absorpt_detail	0.000	1	1.00	1	1 7024176 {text}
_exptl_sortav_scale_factor_index	0.000	14	14.00	14	1 2105299 1	1 2105299 10	1 2105299 11	1 2105299 12	1 2105299 13	1 2105299 14	1 2105299 2	1 2105299 3	1 2105299 4	1 2105299 5	1 2105299 6	1 2105299 7	1 2105299 8	1 2105299 9
_exptl_sortav_scale_factor_max	0.000	1	1.00	1	1 1546064 1.827
_exptl_sortav_scale_factor_min	0.000	1	1.00	1	1 1546064 0.637
_exptl_sortav_scale_factor_value	0.000	14	14.00	14	2 2105299 1.002	1 2105299 0.971	1 2105299 0.972	1 2105299 0.978	1 2105299 0.979	1 2105299 0.982	1 2105299 0.996	1 2105299 0.997	1 2105299 0.998	1 2105299 0.999	1 2105299 1.000	1 2105299 1.001	1 2105299 1.003
_exptl_special_detail	0.001	1	1.00	1	3 1560238 {text}
_exptl_special_details	0.017	1	1.00	1	81 1000020 {text}	1 3500045 {line}
_exptl_special_details:	0.000	1	1.00	1	2 8103018 {text}
_exptl_special_details;	0.000	1	1.00	1	1 1551741 {text}	1 4068356 {word}
_exptl_transmission_factor_max	0.788	1	1.00	1	37 1548370 {line}	14 1558194 {word}	3670 1513640 {0 - 121.202}
_exptl_transmission_factor_min	0.788	1	1.00	1	35 1548370 {line}	17 4034202 {word}	3668 1513640 {-18 - 1070}
_exptl_twin_indexing_details	0.000	1	1.00	1	1 4088848 CELL NOW, G. Sheldrick (2003)	1 4328410 RLATT, GEMINI, Bruker (2000)
_exptl_twin_twinlaw_details	0.002	1	1.00	1	2 1548573 -1 0 0 0 -1 0 0 0 -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	1 4037444 -1 0 0 0 -1 0 0.734 1.016 1	1 4089191 1 0 0 0 -1 0 -0.333 0 -1	1 7150911 1 0 0 0 -1 0 -0.5 0 -1	1 4328410 1 0 0 0 -1 0 0 0 -1	1 4088848 180 degree rotation around rec. axis (1 0 1)
_f(000)	0.000	1	1.00	1	1 4319983 1486	1 4319985 584
_fab_file	0.000	1	1.00	1	1 7043908 {text}
_frame_width_degrees	0.008	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	84.634	1	162.19	46422	1122 1501758 {word}	64816023 1000000 {0 - 16288}
_geom_angle_DHA	0.001	1	2.60	6	2 7051070 152.5	1 7051069 119.4	1 7702556 136.0	1 7125504 158.0	1 7702556 158.7	1 7702556 161.5	1 7125504 163.0	1 7702556 165.9	1 7702370 166(3)	1 7125504 171.7	1 7702556 173.8	1 7702556 176.6
_geom_angle_atom_site_label_1	84.662	1	162.34	46422	4 1545418 {text}	64900277 1000000 {word}	1171 1501458 {0 - 601}
_geom_angle_atom_site_label_2	84.662	1	162.34	46422	4 1545418 {text}	64900899 1000000 {word}	544 1501458 {1 - 601}
_geom_angle_atom_site_label_3	84.662	1	162.34	46422	4 1545418 {text}	64900310 1000000 {word}	1234 1501458 {0 - 1431}
_geom_angle_atom_site_symbol_1	0.001	56	102.00	181	306 1546958 {word}
_geom_angle_atom_site_symbol_2	0.001	56	102.00	181	306 1546958 {word}
_geom_angle_atom_site_symbol_3	0.001	56	102.00	181	306 1546958 {word}
_geom_angle_av	0.023	3	775.19	12342	82945 1101062 {0 - 200}
_geom_angle_max	0.023	3	775.19	12342	82945 1101062 {0 - 200}
_geom_angle_min	0.023	3	775.19	12342	82945 1101062 {0 - 200}
_geom_angle_publ_flag	11.730	1	97.39	9148	1 2009934 {line}	5393921 1000000 {word}	60 2011288 {0.1 - 3756}
_geom_angle_site_ssg_symmetry_1	0.017	2	503.05	4828	39741 1545111 {word}
_geom_angle_site_ssg_symmetry_3	0.017	4	516.48	4759	40802 1545111 {word}
_geom_angle_site_symmetry_1	30.401	1	37.97	42853	6300 1100919 {line}	4656720 1000000 {word}	787113 1004003 {0 - 77602}
_geom_angle_site_symmetry_2	0.566	1	130.21	8012	2715 1100919 {line}	336001 1501708 {word}	9463 1100780 {1 - 75602}
_geom_angle_site_symmetry_3	31.257	1	41.74	45457	10551 1100919 {line}	5345292 1000000 {word}	805345 1004003 {0 - 555147}
_geom_bond_atom_site_label_1	86.890	1	78.69	3798	32286313 1000000 {word}	264 1501458 {0.93 - 502}
_geom_bond_atom_site_label_2	86.890	1	78.69	3798	9 2242846 {line}	32286242 1000000 {word}	301 1507414 {1 - 601}
_geom_bond_atom_site_label_D	0.001	1	2.60	6	2 7051069 N(14)	2 7702556 N(2)	2 7702556 N(7)	2 7125504 O2	2 7125504 O3	1 7702370 N11	1 7702556 O(1)	1 7702556 O(2)
_geom_bond_atom_site_label_H	0.001	1	2.60	6	2 7051069 H(14n)	1 7702556 H(1O)	1 7702556 H(2NA)	1 7702556 H(2NB)	1 7702556 H(2O)	1 7702556 H(7NA)	1 7702556 H(7NB)	1 7702370 HN11	1 7125504 HO2a	1 7125504 HO2b	1 7125504 HO3a	1 7125504 HO3b
_geom_bond_atom_site_symbol_1	0.001	37	58.33	97	175 1546958 {word}
_geom_bond_atom_site_symbol_2	0.001	37	58.33	97	175 1546958 {word}
_geom_bond_distance	86.847	1	78.69	3798	330 1515283 {word}	32269743 1000000 {-949 - 2040}
_geom_bond_distance_DH	0.001	1	2.60	6	2 7702556 0.90	1 7702370 0.81(3)	1 7702556 0.84	1 7702556 0.85	1 7702556 0.94	1 7125504 0.954	1 7125504 0.955	1 7125504 0.956	1 7051069 0.96	1 7125504 0.968	1 7051070 1.04	1 7702556 1.14
_geom_bond_distance_av	0.042	1	82.64	1404	16363 1101062 {0 - 1344.1}
_geom_bond_distance_max	0.042	1	82.79	1404	16475 1101062 {0 - 48.98}
_geom_bond_distance_min	0.042	1	82.79	1404	16475 1101062 {0 - 6}
_geom_bond_multiplicity	0.005	1	2.77	22	33 2108252 1	13 6000605 2	7 7046432 4	7 1561896 6	1 7044485 8
_geom_bond_publ_flag	13.172	1	45.87	2356	2853117 1000000 {word}	137 2014448 {0.003 - 1565}
_geom_bond_site_ssg_symmetry_2	0.028	2	71.10	1337	9314 1545111 {word}
_geom_bond_site_symmetry_1	0.397	1	50.17	2236	1184 1100919 {line}	91852 1501708 {word}	1141 1506414 {0 - 65501}
_geom_bond_site_symmetry_2	33.458	1	11.94	3344	2636 1100919 {line}	1644246 1000000 {word}	239793 1004003 {0 - 655141}
_geom_contact_atom_site_label_1	2.666	1	303.96	7115	3827180 1100716 {word}
_geom_contact_atom_site_label_2	2.666	1	303.96	7115	3827178 1100716 {word}	2 2010980 {1 - 29}
_geom_contact_atom_site_label_a	0.001	1	2.60	6	3 7051069 Cl(1)	2 7702556 Cl(2)	1 7702556 Cl(3)	1 7702556 Cl(4)	1 7051070 O(1)	1 7702370 O1	1 7125504 O11	1 7125504 O14	1 7125504 O4	1 7125504 O5
_geom_contact_distance	2.666	1	303.96	7115	5 2005673 {word}	3827179 1100716 {0 - 32}
_geom_contact_distance_DA	0.001	1	2.60	6	1 7125504 2.563(4)	1 7125504 2.691(5)	1 7702370 2.702(2)	1 7125504 2.738(7)	1 7125504 2.750(7)	1 7051070 2.894(2)	1 7702556 2.996(9)	1 7702556 3.007(5)	1 7051069 3.179(6)	1 7702556 3.310(5)	1 7702556 3.33(1)	1 7702556 3.35(1)	1 7702556 3.470(8)
_geom_contact_distance_HA	0.001	1	2.60	6	1 7125504 1.652	1 7125504 1.791	1 7125504 1.796	1 7125504 1.823	1 7702556 1.89	1 7702370 1.91(3)	1 7051070 1.93	1 7702556 2.26	1 7702556 2.45	1 7702556 2.48	1 7702556 2.52	1 7702556 2.59	1 7051069 2.60
_geom_contact_publ_flag	1.567	1	329.16	5439	2290618 1100931 no	141014 1100931 yes	2918 1501635 n	602 2003383 y	2 2002093 non	1 4026405 *
_geom_contact_site_symmetry_1	0.153	1	48.21	1729	8208 1100919 {line}	24444 1502367 {word}	2106 1100919 {1 - 75703}
_geom_contact_site_symmetry_2	2.588	1	175.54	3814	23539 1100919 {line}	1885699 1100738 {word}	236093 1100716 {1 - 555118}
_geom_contact_site_symmetry_A	0.001	1	1.33	2	1 7125504 2_654	1 7051070 2_667	1 7702556 3	1 7702556 3_545
_geom_extra_table_head_d	0.001	1	1.00	1	3 2021811 {text}
_geom_extra_table_head_e	0.001	1	1.00	1	3 2021811 {text}
_geom_extra_tabled_col_1	0.001	7	7.00	7	2 2021811 1	2 2021811 2	2 2021811 3	2 2021811 4	2 2021811 5	2 2021811 6	2 2021811 No.	1 2021913 JEHFUY^a^	1 2021913 SAHKET^b^	1 2021913 XAQYEV01^c^	1 2021913 XAQYOF^d^	1 2021913 hydrogen trioxofluorophosphates	1 2021913 refcode	1 2021913 trioxofluorophosphates
_geom_extra_tabled_col_2	0.001	3	4.33	7	4 2021811 Intra	3 2021913 N	2 2021913   	2 2021811 Type	1 2021913 C	1 2021913 donor
_geom_extra_tabled_col_3	0.001	7	7.00	7	2 2021811 <i>D</i>---H...<i>A</i>	2 2021811 C23---H231...O31	2 2021811 C3---H31...O11	2 2021811 N28---H281...O27^iv^	2 2021811 N8---H81...O7^ii^	2 2021811 O27---H271...O31^iii^	2 2021811 O7---H71...O11^i^	1 2021913  	1 2021913   	1 2021913 0.859	1 2021913 0.86	1 2021913 0.860	1 2021913 0.970	1 2021913 D-H (\%A)
_geom_extra_tabled_col_4	0.001	7	7.00	7	4 2021811 0.952(8)	2 2021811 0.948(11)	2 2021811 0.949(8)	2 2021811 0.950(10)	2 2021811 0.958(9)	2 2021811 <i>D</i>---H	1 2021913  	1 2021913   	1 2021913 2.409	1 2021913 2.428	1 2021913 2.472	1 2021913 2.479	1 2021913 H...A (\%A)
_geom_extra_tabled_col_5	0.001	7	7.00	7	2 2021811 1.827(10)	2 2021811 1.868(12)	2 2021811 2.028(9)	2 2021811 2.072(8)	2 2021811 2.193(10)	2 2021811 2.562(9)	2 2021811 H...<i>A</i>	1 2021913  	1 2021913   	1 2021913 2.998(6)	1 2021913 2.999(6)	1 2021913 3.096(2)	1 2021913 3.2470(17)	1 2021913 D...A (\%A)
_geom_extra_tabled_col_6	0.001	7	7.00	7	2 2021811 2.661(5)	2 2021811 2.773(7)	2 2021811 2.803(8)	2 2021811 2.964(5)	2 2021811 3.021(5)	2 2021811 3.072(5)	2 2021811 <i>D</i>...<i>A</i>	1 2021913  	1 2021913   	1 2021913 124(5)	1 2021913 126.3(3)	1 2021913 129(2)	1 2021913 136.73(8)	1 2021913 D-H...A (\%)
_geom_extra_tabled_col_7	0.000	7	7.00	7	2 2021811 113.8(5)	2 2021811 121.0(6)	2 2021811 144.9(5)	2 2021811 158.9(5)	2 2021811 165.3(9)	2 2021811 174.6(9)	2 2021811 <i>D</i>---H...<i>A</i>
_geom_extra_tablee_col_1	0.001	13	14.00	16	5 2021913 {line}	13 2021811 {word}	24 2021811 {1 - 15}
_geom_extra_tablee_col_2	0.001	5	8.67	16	8 2021811 Intra	2 2021913 13/14	2 2021913 130/209	2 2021913 16658/26509	2 2021913 18/27	2 2021913 730/1079	2 2021913 8/10	2 2021811 Type	1 2021913     	1 2021913 N-H...F	1 2021913 O-H...F	1 2021913 hits/counts
_geom_extra_tablee_col_3	0.001	13	14.00	16	4 2021913 {line}	38 2021811 {word}
_geom_extra_tablee_col_4	0.001	13	14.00	16	4 2021913 {line}	12 2021811 {word}	26 2021811 {0.947 - 134.23}
_geom_extra_tablee_col_5	0.000	13	13.00	13	2 2021811 1.791(9)	2 2021811 1.845(8)	2 2021811 1.907(10)	2 2021811 2.090(11)	2 2021811 2.099(11)	2 2021811 2.100(6)	2 2021811 2.102(11)	2 2021811 2.125(12)	2 2021811 2.198(8)	2 2021811 2.217(10)	2 2021811 2.270(7)	2 2021811 2.287(7)	2 2021811 H...<i>A</i>
_geom_extra_tablee_col_6	0.000	13	13.00	13	2 2021811 2.648(5)	2 2021811 2.694(5)	2 2021811 2.701(6)	2 2021811 2.743(4)	2 2021811 2.856(6)	2 2021811 2.864(4)	2 2021811 2.873(4)	2 2021811 2.878(4)	2 2021811 2.963(7)	2 2021811 3.021(7)	2 2021811 3.036(7)	2 2021811 3.061(7)	2 2021811 <i>D</i>...<i>A</i>
_geom_extra_tablee_col_7	0.000	13	13.00	13	2 2021811 110.1(5)	2 2021811 119.9(8)	2 2021811 120.8(8)	2 2021811 123.6(7)	2 2021811 124.6(9)	2 2021811 144.6(7)	2 2021811 154.3(5)	2 2021811 158.7(7)	2 2021811 163.4(5)	2 2021811 166.5(4)	2 2021811 167.2(5)	2 2021811 178.6(7)	2 2021811 <i>D</i>---H...<i>A</i>
_geom_hbond_angle_DHA	19.791	1	5.35	720	1 7152378 {text}	140 1506351 {word}	500123 1000000 {0 - 1670}
_geom_hbond_angle_dha=	0.000	1	1.00	1	1 2108258 164
_geom_hbond_atom_site_label_A	19.803	1	5.36	720	10 2008695 {line}	500819 1000000 {word}	111 2011066 {0.86 - 12}
_geom_hbond_atom_site_label_D	19.803	1	5.36	720	16 2007880 {line}	500956 1000000 {word}	3 1503442 {2 - 7}
_geom_hbond_atom_site_label_H	19.797	1	5.35	720	3 2007403 {line}	500374 1000000 {word}	3 7056776 {10.881 - 121}
_geom_hbond_distance_DA	19.796	1	5.36	720	1 7152378 {text}	71 1506351 {word}	500665 1000000 {-0.2548 - 172}
_geom_hbond_distance_DH	19.780	1	5.35	720	1 7152378 {text}	77 1506351 {word}	499783 1000000 {-0.5125 - 98}
_geom_hbond_distance_HA	19.787	1	5.35	720	1 7152378 {text}	78 1506351 {word}	499973 1000000 {-0.4089 - 154}
_geom_hbond_footnote_a	0.001	1	1.00	1	3 1507207 {text}
_geom_hbond_publ_flag	5.905	1	5.06	215	1 7152378 {text}	1 2206869 {line}	141134 1000019 {word}
_geom_hbond_site_distance_da	0.001	2	6.14	10	43 1551803 {-0.1912 - 3.427}
_geom_hbond_site_distance_dh	0.001	2	6.14	10	43 1551803 {-0.0672 - 1.18}
_geom_hbond_site_distance_ha	0.001	2	6.14	10	43 1551803 {-0.2229 - 3.162}
_geom_hbond_site_symmetry_A	17.659	1	4.00	528	1 4026379 {text}	13 1506236 {line}	319784 1000000 {word}	13944 1100119 {0 - 14555}
_geom_hbond_site_symmetry_D	0.086	1	4.50	60	2 2011639 {line}	1765 1504399 {word}	63 2007547 {0 - 12.396}
_geom_hbond_site_symmetry_H	0.071	1	4.13	58	2 2011639 {line}	1363 1517451 {word}	18 2007547 {0 - 4}
_geom_shortbond_distance	0.000	18	19.50	21	26 4316712 {word}	13 4316712 {2.347 - 2.965}
_geom_special_details	0.024	1	1.00	1	112 1000020 {text}
_geom_table_footnote_d	0.001	1	1.00	1	3 2021811 {text}
_geom_table_footnote_e	0.001	1	1.00	1	3 2021811 {text}
_geom_torsion	42.305	1	129.54	15270	9 2004244 {line}	3590 1506181 {word}	25874006 1000020 {-1796 - 1778}
_geom_torsion_atom_site_label_1	42.305	1	129.54	15270	25877214 1000020 {word}	212 1507414 {1 - 421}
_geom_torsion_atom_site_label_2	42.305	1	129.54	15270	25876981 1000020 {word}	292 1508151 {0.924 - 202}
_geom_torsion_atom_site_label_3	42.306	1	129.54	15270	25877332 1000020 {word}	195 1507414 {1 - 40}
_geom_torsion_atom_site_label_4	42.306	1	129.54	15270	25877197 1000020 {word}	330 1507414 {1 - 421}
_geom_torsion_atom_site_symbol_1	0.000	47	106.00	165	212 1546958 {word}
_geom_torsion_atom_site_symbol_2	0.000	47	106.00	165	212 1546958 {word}
_geom_torsion_atom_site_symbol_3	0.000	47	106.00	165	212 1546958 {word}
_geom_torsion_atom_site_symbol_4	0.000	47	106.00	165	212 1546958 {word}
_geom_torsion_av	0.000	4	4.00	4	1 7238826 -1.4(14)	1 2310765 -46.8(3)	1 2310765 -8.8(3)	1 2310765 0.6(4)	1 2310765 0.8(3)	1 7238826 161.9(14)	1 7238826 178.6(13)	1 7238826 179.8(9)
_geom_torsion_max	0.000	4	4.00	4	1 7238826 -1.4(13)	1 2310765 15.1(4)	1 7238826 161.9(10)	1 7238826 178.6(18)	1 2310765 179.4(3)	1 2310765 179.6(3)	1 7238826 179.8(8)	1 2310765 9.0(3)
_geom_torsion_min	0.000	4	4.00	4	1 7238826 -1.4(14)	1 2310765 -15.6(4)	1 2310765 -179.9(3)	1 2310765 -180.00(6)	1 2310765 -9.8(3)	1 7238826 161.9(17)	1 7238826 178.6(16)	1 7238826 179.8(10)
_geom_torsion_publ_flag	4.831	1	86.10	15270	1964095 1000020 {word}
_geom_torsion_site_symmetry_1	10.601	1	27.11	8103	2368 1100919 {line}	1184051 1100685 {word}	170404 1100166 {-179.9 - 77602}
_geom_torsion_site_symmetry_2	0.337	1	114.58	3044	2204 1100919 {line}	178706 1100739 {word}	1504 1506414 {1 - 28}
_geom_torsion_site_symmetry_3	0.895	1	67.98	8675	2355 1100919 {line}	278159 1100739 {word}	6623 1501738 {1 - 77602}
_geom_torsion_site_symmetry_4	9.771	1	25.05	8043	2 2105056 {text}	2408 1100919 {line}	1013734 1100685 {word}	139821 1100166 {-179.793 - 77602}
_gsas_exptl_extinct_corr_t_max	0.120	1	1.00	1	564 1101016 1.00000	1 7233675 0.99988	1 4325395 0.99993	1 7233674 0.99999
_gsas_exptl_extinct_corr_t_min	0.120	1	1.00	1	563 1101016 1.00000	1 4325395 0.60962	1 7233675 0.73322	1 7211204 0.75531	1 7233674 0.83868
_gsas_i100_meas	0.094	15	694.53	8843	309759 1101016 {-7.04 - 100.19}
_gsas_proc_ls_prof_r_b_factor	0.010	1	1.00	1	49 1550780 {0.00887 - 0.13303}
_gsas_proc_ls_prof_wr_b_factor	0.010	1	1.00	1	49 1550780 {0.01732 - 0.24456}
_hbond_acceptor_comment	0.000	1	1.00	1	1 7208818 {text}
_hkl_file	0.001	1	1.00	1	4 7043908 {text}
_hkl_oxdiff_ba	0.041	2010	30611.06	188291	5938546 1546507 {1 - 90}
_hkl_oxdiff_f2	0.041	2010	30611.06	188291	5938546 1546507 {-11123.5 - 999999}
_hkl_oxdiff_h	0.041	2010	30611.06	188291	5938546 1546507 {-50 - 59}
_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	0.041	2010	30611.06	188291	5938546 1546507 {-61 - 58}
_hkl_oxdiff_l	0.041	2010	30611.06	188291	5938546 1546507 {-50 - 50}
_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	0.041	2010	30611.06	188291	5938546 1546507 {0.8908 - 39020.4}
_ht_res_file	0.000	1	1.00	1	1 7231663 {text}
_hydrogen_bond_table	0.000	1	1.00	1	1 1557387 {text}
_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 2.77 162 O850-H850...O750 0.82 1.97 2.77 164 O115-H115...O175 0.82 2.05 2.81 153 O950-H950...O175 0.82 2.66 3.18 122 N154-H154...O150 0.86 2.47 3.27 155 N654-H654...O850 0.86 2.53 3.18 132
_icur_refine_instructions_detail	0.000	1	1.00	1	1 4336878 {text}
_iffrn_radiation_type	0.000	1	1.00	1	1 7233260 MoK\a
_iffrn_reflns_number	0.000	1	1.00	1	1 4348318 5142
_ins_header	0.041	1	1.00	1	190 1546507 {text}	3 7045227 {line}
_iucr_geom_hbonds_special_details	0.003	1	1.00	1	16 2108616 {text}
_iucr_instruction_details	0.003	1	1.00	1	12 1549467 {text}
_iucr_instructions_refine_details	0.000	1	1.00	1	1 3500085 {text}
_iucr_instructions_refinement_details	0.000	1	1.00	1	1 7021744 {text}
_iucr_publ_object.content	0.000	1	1.00	1	1 2108461 {text}
_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-instructions_details	0.001	1	1.00	1	5 7033046 {text}
_iucr_refine_fcf_details	0.146	1	1.00	1	689 1546072 {text}
_iucr_refine_hkl_file	0.000	1	1.00	1	1 7038233 {text}
_iucr_refine_insrtructions_details	0.000	1	1.00	1	1 1549946 {text}
_iucr_refine_instructins_details	0.000	1	1.00	1	1 7230118 {text}
_iucr_refine_instruction_detail	0.000	1	1.00	1	1 4029602  
_iucr_refine_instruction_details	0.132	1	1.00	1	625 1501666 {text}
_iucr_refine_instruction_details_constraints	0.286	1	1.00	1	1350 1501931 {text}
_iucr_refine_instruction_details_restraints	0.284	1	1.00	1	1339 1501931 {text}
_iucr_refine_instructions	0.003	1	1.00	1	16 1515408 {text}
_iucr_refine_instructions_constraints	0.000	1	1.00	1	1 7055759 {text}
_iucr_refine_instructions_datails	0.000	1	1.00	1	1 7224801 {text}
_iucr_refine_instructions_details	4.659	1	1.00	1	21950 1502440 {text}	49 1513217 {line}
_iucr_refine_instructions_details_constrains	0.001	1	1.00	1	4 2300626 {text}
_iucr_refine_instructions_details_constraints	0.077	1	1.00	1	365 1512282 {text}
_iucr_refine_instructions_details_restraints	0.077	1	1.00	1	364 1512282 {text}
_iucr_refine_instructions_details_shelx_res_file	0.000	1	1.00	1	1 7223441 {text}
_iucr_refine_instructions_restraints	0.000	1	1.00	1	1 7055759 {text}
_iucr_refine_instructios_details	0.000	1	1.00	1	2 4088652 {text}
_iucr_refine_instructuions_details	0.000	1	1.00	1	1 7124625 {text}
_iucr_refine_istructions_details	0.000	1	1.00	1	1 7021491 {text}
_iucr_refine_reflections_details	0.139	1	1.00	1	646 1511967 {text}	8 1518718 {line}	3 1556247 {word}
_iucr_refine_squeeze_details	0.001	1	1.00	1	3 4127171 {text}
_iucr_refine_structure_details	0.000	1	1.00	1	1 1529206 {text}
_iucr_refinement_instructions_details	0.002	1	1.00	1	8 7210916 {text}
_iunc_refine_instructions_details	0.000	1	1.00	1	1 7023979 {text}
_jana_atom_site_adp_c_111	0.019	1	2.40	14	221 1519661 {-0.3 - 1.4}
_jana_atom_site_adp_c_112	0.019	1	2.40	14	221 1519661 {-0.42 - 0.69}
_jana_atom_site_adp_c_113	0.019	1	2.40	14	221 1519661 {-0.105 - 0.36}
_jana_atom_site_adp_c_122	0.019	1	2.40	14	221 1519661 {-0.69 - 0.05}
_jana_atom_site_adp_c_123	0.019	1	2.40	14	221 1519661 {-0.144 - 0.0143}
_jana_atom_site_adp_c_133	0.019	1	2.40	14	221 1519661 {-0.042 - 0.065}
_jana_atom_site_adp_c_222	0.019	1	2.40	14	221 1519661 {-1.4 - 0.079}
_jana_atom_site_adp_c_223	0.019	1	2.40	14	221 1519661 {-4 - 0.0083}
_jana_atom_site_adp_c_233	0.019	1	2.40	14	221 1519661 {-0.012 - 1.2}
_jana_atom_site_adp_c_333	0.019	1	2.40	14	221 1519661 {-0.14 - 1.47}
_jana_atom_site_adp_c_fourier_atom_site_label	0.002	10	23.00	140	80 2310788 Zn	20 1550371 Co1	10 1550371 C1	10 1550371 C2	10 1550371 C3	10 1550371 H1c	10 1550371 H1c1	10 1550371 H1c2	10 1550371 H1n	10 1550371 H2c	10 1550371 H2n	10 1550371 N2	10 1550371 O1	10 1550371 O2	10 1550371 O3
_jana_atom_site_adp_c_fourier_param_cos	0.002	10	23.00	140	230 1550371 {-0.004 - 0.004}
_jana_atom_site_adp_c_fourier_param_sin	0.002	10	23.00	140	230 1550371 {-0.0109 - 0.0179}
_jana_atom_site_adp_c_fourier_tens_elem	0.002	10	23.00	140	23 1550371 C111	23 1550371 C112	23 1550371 C113	23 1550371 C122	23 1550371 C123	23 1550371 C133	23 1550371 C222	23 1550371 C223	23 1550371 C233	23 1550371 C333
_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	0.019	1	2.40	14	221 1519661 {word}
_jana_atom_site_adp_c_type_symbol	0.019	1	2.40	14	221 1519661 {word}
_jana_atom_site_adp_d_1111	0.007	1	2.35	12	80 1519661 {-6.56 - 11}
_jana_atom_site_adp_d_1112	0.007	1	2.35	12	80 1519661 {-0.14 - 5.7}
_jana_atom_site_adp_d_1113	0.007	1	2.35	12	80 1519661 {-0.83 - 0.04}
_jana_atom_site_adp_d_1122	0.007	1	2.35	12	80 1519661 {-0.066 - 5.7}
_jana_atom_site_adp_d_1123	0.007	1	2.35	12	80 1519661 {-0.032 - 1.2}
_jana_atom_site_adp_d_1133	0.007	1	2.35	12	80 1519661 {-0.03 - 0.18}
_jana_atom_site_adp_d_1222	0.007	1	2.35	12	80 1519661 {-0.14 - 5.7}
_jana_atom_site_adp_d_1223	0.007	1	2.35	12	80 1519661 {-1.2 - 0.032}
_jana_atom_site_adp_d_1233	0.007	1	2.35	12	80 1519661 {-0.33 - 0.48}
_jana_atom_site_adp_d_1333	0.007	1	2.35	12	80 1519661 {-0.08 - 1.3}
_jana_atom_site_adp_d_2222	0.007	1	2.35	12	80 1519661 {-8.4 - 11}
_jana_atom_site_adp_d_2223	0.007	1	2.35	12	80 1519661 {-2.6 - 0.83}
_jana_atom_site_adp_d_2233	0.007	1	2.35	12	80 1519661 {-0.0034 - 4.5}
_jana_atom_site_adp_d_2333	0.007	1	2.35	12	80 1519661 {-2.6 - 0.022}
_jana_atom_site_adp_d_3333	0.007	1	2.35	12	80 1519661 {-0.22 - 2}
_jana_atom_site_adp_d_label	0.007	1	2.35	12	80 1519661 {word}
_jana_atom_site_adp_d_type_symbol	0.007	1	2.35	12	16 2108464 C	12 2108194 O	11 2021860 I	9 4002591 Gd	9 2021860 Pb	6 1519661 Li	5 7700629 In	3 2108326 F	2 2108464 N	1 7058491 Bi	1 7033026 La	1 7058491 Na	1 7700956 Pt	1 7058491 Sb	1 7058490 Se	1 7058491 Te
_jana_atom_site_adp_e_11111	0.001	1	2.33	4	4 2021860 0	1 7225168 0.00009(2)	1 2021860 0.0105(17)	1 2108194 0.41(5)
_jana_atom_site_adp_e_11112	0.001	1	2.33	4	4 2021860 0	1 7225168 0.0010(2)	1 2021860 0.0024(9)	1 2108194 0.20(3)
_jana_atom_site_adp_e_11113	0.001	1	2.33	4	4 2021860 0	1 7225168 -0.00014(11)	1 2021860 -0.0007(3)	1 2021860 0.0285(16)
_jana_atom_site_adp_e_11122	0.001	1	2.33	4	3 2021860 0	1 2021860 -0.0006(7)	1 2108194 0.0019(5)	1 7225168 0.0057(15)	1 2108194 0.04(4)
_jana_atom_site_adp_e_11123	0.001	1	2.33	4	2 2108194 0	1 2021860 -0.0003(4)	1 7225168 -0.0015(7)	1 2021860 -0.012(4)	1 2021860 0.0011(8)	1 2021860 0.0106(11)
_jana_atom_site_adp_e_11133	0.001	1	2.33	4	5 2021860 0	1 7225168 0.0006(5)	1 2021860 0.0015(3)
_jana_atom_site_adp_e_11222	0.001	1	2.33	4	4 2021860 0	1 2021860 -0.0006(7)	1 2108194 -0.04(5)	1 7225168 0.031(14)
_jana_atom_site_adp_e_11223	0.001	1	2.33	4	5 2021860 0	1 2021860 -0.00007(15)	1 7225168 -0.036(8)
_jana_atom_site_adp_e_11233	0.001	1	2.33	4	5 2021860 0	1 2021860 0.0004(3)	1 7225168 0.025(5)
_jana_atom_site_adp_e_11333	0.001	1	2.33	4	4 2021860 0	1 2021860 -0.00022(11)	1 2021860 0.0010(5)	1 7225168 0.006(4)
_jana_atom_site_adp_e_12222	0.001	1	2.33	4	3 2021860 0	1 2108194 -0.0042(18)	1 2108194 -0.21(6)	1 7225168 0.0(2)	1 2021860 0.0024(9)
_jana_atom_site_adp_e_12223	0.001	1	2.33	4	2 2108194 0	1 2021860 -0.0011(8)	1 2021860 -0.0106(11)	1 7225168 -0.84(9)	1 2021860 0.0003(4)	1 2021860 0.012(4)
_jana_atom_site_adp_e_12233	0.001	1	2.33	4	5 2021860 0	1 2021860 0.0004(3)	1 7225168 0.61(6)
_jana_atom_site_adp_e_12333	0.001	1	2.33	4	6 2021860 0	1 7225168 -0.27(5)
_jana_atom_site_adp_e_13333	0.001	1	2.33	4	5 2021860 0	1 7225168 -0.05(6)	1 2021860 0.0005(3)
_jana_atom_site_adp_e_22222	0.001	1	2.33	4	3 2021860 0	1 2108194 -0.013(4)	1 2108194 -0.41(5)	1 7225168 -20(4)	1 2021860 0.0105(17)
_jana_atom_site_adp_e_22223	0.001	1	2.33	4	4 2021860 0	1 2021860 -0.0007(3)	1 2021860 -0.0285(16)	1 7225168 -14.0(14)
_jana_atom_site_adp_e_22233	0.001	1	2.33	4	5 2021860 0	1 2021860 0.0015(3)	1 7225168 10.0(11)
_jana_atom_site_adp_e_22333	0.001	1	2.33	4	4 2021860 0	1 2021860 -0.00022(11)	1 2021860 -0.0010(5)	1 7225168 -8.1(9)
_jana_atom_site_adp_e_23333	0.001	1	2.33	4	5 2021860 0	1 2021860 0.0005(3)	1 7225168 3.9(8)
_jana_atom_site_adp_e_33333	0.001	1	2.33	4	5 2021860 0	1 2021860 0.0011(4)	1 7225168 6.4(10)
_jana_atom_site_adp_e_label	0.001	1	2.33	4	1 2021860 I1_1	1 2021860 I1_2	1 2021860 I2	1 2108194 O1	1 2108194 O2	1 7225168 Ox1	1 2021860 Pb1
_jana_atom_site_adp_e_type_symbol	0.001	1	2.33	4	3 2021860 I	3 2108194 O	1 2021860 Pb
_jana_atom_site_adp_f_111111	0.000	2	2.00	2	1 2108194 -0.008(5)	1 2108194 0
_jana_atom_site_adp_f_111112	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_111113	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_111122	0.000	2	2.00	2	1 2108194 -0.0019(13)	1 2108194 -0.07(3)
_jana_atom_site_adp_f_111123	0.000	2	2.00	2	1 2108194 -0.0006(2)	1 2108194 0
_jana_atom_site_adp_f_111133	0.000	2	2.00	2	1 2108194 0	1 2108194 0.0010(4)
_jana_atom_site_adp_f_111222	0.000	2	2.00	2	1 2108194 -0.10(4)	1 2108194 0
_jana_atom_site_adp_f_111223	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_111233	0.000	2	2.00	2	1 2108194 0	1 2108194 0.00049(18)
_jana_atom_site_adp_f_111333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_112222	0.000	2	2.00	2	1 2108194 -0.0026(13)	1 2108194 -0.07(3)
_jana_atom_site_adp_f_112223	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_112233	0.000	2	2.00	2	1 2108194 0	1 2108194 0.00049(18)
_jana_atom_site_adp_f_112333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_113333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_122222	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_122223	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_122233	0.000	2	2.00	2	1 2108194 0	1 2108194 0.00049(18)
_jana_atom_site_adp_f_122333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_123333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_133333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_222222	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_222223	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_222233	0.000	2	2.00	2	1 2108194 0	1 2108194 0.0010(4)
_jana_atom_site_adp_f_222333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_223333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_233333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_333333	0.000	2	2.00	2	2 2108194 0
_jana_atom_site_adp_f_label	0.000	2	2.00	2	1 2108194 O1	1 2108194 O2
_jana_atom_site_adp_f_type_symbol	0.000	2	2.00	2	2 2108194 O
_jana_atom_site_crenel_ortho_func_c	0.005	1	3.43	6	57 2108691 0.000000	4 2310039 0.500000	4 2310040 0.250000	1 2310748 0.110398	1 2310742 0.110601	1 2310743 0.110566	1 2310744 0.110521	1 2310745 0.110477	1 2310746 0.110453	1 2310747 0.110424	1 2310742 -0.105665	1 2310748 -0.106031	1 2310747 -0.105974	1 2310746 -0.105949	1 2310745 -0.105891	1 2310744 -0.105816	1 2310743 -0.105731
_jana_atom_site_crenel_ortho_func_eps	0.005	1	3.43	6	77 2108691 0.950000	2 2310042 0.850000
_jana_atom_site_crenel_ortho_func_id	0.005	1	3.43	6	23 2108691 1	14 2310735 2	14 2310735 3	14 2310735 4	7 2310742 5	7 2310742 6
_jana_atom_site_crenel_ortho_func_w	0.005	1	3.43	6	28 2310735 0.250000	14 2310742 0.035714	7 2310735 0.125000	7 2310742 0.142857	7 2310735 0.208333	7 2310742 0.214286	2 2310042 0.363636	2 2310040 0.375000	2 2310039 0.736842	2 2310041 0.769232	1 2108691 0.500000
_jana_atom_site_displace_crenel_ortho_atom_site_label	0.005	30	50.45	60	312 2310039 Bi	252 2310735 O2	252 2310735 O3	210 2310735 O1	84 2310735 La1
_jana_atom_site_displace_crenel_ortho_axis	0.005	30	50.45	60	370 2310039 x	370 2310039 y	370 2310039 z
_jana_atom_site_displace_crenel_ortho_id	0.005	30	50.45	60	396 2310039 1	252 2310735 4	126 2310735 3	126 2310742 5	126 2310742 6	84 2310735 2
_jana_atom_site_displace_crenel_ortho_param_coeff	0.005	30	50.45	60	1110 2310039 {-0.0343 - 0.03829}
_jana_atom_site_displace_crenel_ortho_param_order	0.005	30	50.45	60	192 2310039 1	192 2310039 2	150 2310039 3	150 2310039 4	129 2310039 5	129 2310039 6	24 2310039 10	24 2310039 7	24 2310039 8	24 2310039 9	18 2310039 11	18 2310039 12	12 2310039 13	12 2310039 14	6 2310042 15	6 2310042 16
_jana_atom_site_displace_legendre_atom_site_label	0.009	6	48.42	198	2082 2020662 {word}
_jana_atom_site_displace_legendre_axis	0.009	6	48.42	198	694 2020662 x	694 2020662 y	694 2020662 z
_jana_atom_site_displace_legendre_param_coeff	0.009	6	48.42	198	2082 2020662 {-1.34 - 1.24}
_jana_atom_site_displace_legendre_param_order	0.009	6	48.42	198	681 2020662 1	681 2020662 2	240 2020662 3	240 2020662 4	90 2020662 5	90 2020662 6	24 2310038 7	24 2310038 8	6 2310038 10	6 2310038 9
_jana_atom_site_displace_xharm_axis	0.000	60	60.00	60	40 2108550 x	40 2108550 y	40 2108550 z
_jana_atom_site_displace_xharm_param_coeff	0.000	60	60.00	60	120 2108550 {-0.0282 - 0.067}
_jana_atom_site_displace_xharm_param_order	0.000	60	60.00	60	36 2108550 1	36 2108550 2	24 2108550 3	24 2108550 4
_jana_atom_site_displace_xharm_site_label	0.000	60	60.00	60	24 2108550 H1o6w	24 2108550 H2o6w	24 2108550 O6w	12 2108550 O1b1	12 2108550 O1b2	12 2108550 O3s	12 2108551 O4s
_jana_atom_site_fourier_wave_vector_q1_coeff	0.030	1	4.67	40	672 1545111 {-1 - 40}
_jana_atom_site_fourier_wave_vector_q2_coeff	0.003	2	7.38	10	44 2107487 1	27 2107487 0	20 4001801 2	18 4002616 -1	9 4002616 -2
_jana_atom_site_occ_fourier_absolute	0.005	1	4.08	14	102 1549598 {0 - 1}
_jana_atom_site_occ_fourier_absolute_site_label	0.005	1	4.08	14	102 1549598 {word}
_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}
_jana_atom_site_u_crenel_ortho_param_order	0.003	12	18.00	24	84 2310735 1	84 2310735 2	42 2310742 3	42 2310742 4
_jana_atom_site_u_crenel_ortho_tens_elem	0.003	12	18.00	24	42 2310735 U11	42 2310735 U12	42 2310735 U13	42 2310735 U22	42 2310735 U23	42 2310735 U33
_jana_atom_site_u_legendre_atom_site_label	0.002	12	24.00	60	36 2310759 F1	36 2310759 F2	24 2021892 Sr2	12 2108691 B	12 4127883 Mn1	12 2021892 O2a	12 2021892 O2a'	12 2021892 O3b	12 4344883 Pd1	12 4344883 Pd2	12 2021890 Sr
_jana_atom_site_u_legendre_param_coeff	0.002	12	24.00	60	192 2021890 {-0.046 - 0.108}
_jana_atom_site_u_legendre_param_order	0.002	12	24.00	60	90 2021890 1	90 2021890 2	6 2021892 3	6 2021892 4
_jana_atom_site_u_legendre_tens_elem	0.002	12	24.00	60	32 2021890 U11	32 2021890 U12	32 2021890 U13	32 2021890 U22	32 2021890 U23	32 2021890 U33
_jana_atom_site_u_xharm_atom_site_label	0.000	24	24.00	24	24 2108550 O6w	12 2108550 O3s	12 2108551 O4s
_jana_atom_site_u_xharm_param_coeff	0.000	24	24.00	24	48 2108550 {-0.013 - 0.012}
_jana_atom_site_u_xharm_param_order	0.000	24	24.00	24	24 2108550 1	24 2108550 2
_jana_atom_site_u_xharm_tens_elem	0.000	24	24.00	24	8 2108550 U11	8 2108550 U12	8 2108550 U13	8 2108550 U22	8 2108550 U23	8 2108550 U33
_jana_cell_commen_supercell_matrix_1_1	0.012	1	1.00	1	36 1559957 1	6 2310038 4	5 2107629 6	3 2021890 2	2 4127883 3	2 2310040 5	2 2310042 7	1 4134531 10
_jana_cell_commen_supercell_matrix_1_2	0.012	1	1.00	1	56 1559957 0	1 2021892 -2
_jana_cell_commen_supercell_matrix_1_3	0.012	1	1.00	1	45 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	56 1559957 0	1 2021892 1
_jana_cell_commen_supercell_matrix_2_2	0.012	1	1.00	1	28 2021890 1	8 2310735 12	7 2310742 14	7 1559957 4	2 2021892 2	2 2108431 3	1 4134531 10	1 2311738 5	1 4134532 6
_jana_cell_commen_supercell_matrix_2_3	0.012	1	1.00	1	57 1559957 0
_jana_cell_commen_supercell_matrix_3_1	0.012	1	1.00	1	45 1559957 0	8 2310039 1	4 2310038 -3
_jana_cell_commen_supercell_matrix_3_2	0.012	1	1.00	1	57 1559957 0
_jana_cell_commen_supercell_matrix_3_3	0.012	1	1.00	1	41 1559957 1	8 2310039 1.5	2 2310031 17	2 4002590 2	2 2310043 7	2 2310038 8
_jana_cell_commen_t_section_1	0.012	1	1.00	1	38 1559957 0	7 2310742 0.018	2 2310038 -0.25	2 2310043 0.006	2 2310042 0.011	2 2310040 0.016	1 2311738 0.05	1 2020662 0.062	1 2310761 0.125	1 4331459 0.167
_jana_cell_twin_matrix_1_1	0.022	2	2.36	4	146 1513367 1	71 1513367 -1	6 4000813 0.5	4 1519942 0	3 2105810 -0.5	2 1515541 -0.6	2 1513523 -1.0001	1 4345557 -0.0011	1 4338684 -0.2	1 4331459 -1.0108	1 7109033 0.0034	1 4131436 0.0737	1 7223083 1.0025	1 4508403 1.0036
_jana_cell_twin_matrix_1_2	0.022	2	2.36	4	209 1513367 0	9 4120993 1	8 7020652 -1	2 4000813 -0.5	2 1515541 -0.8	2 4000813 0.5	1 1513523 -0.0002	1 4508403 -0.0051	1 4345557 -1.0011	1 2105810 -1.5	1 7109033 -2.011	1 7224263 0.0003	1 4331459 0.0015	1 1556736 0.5333	1 2105810 1.5
_jana_cell_twin_matrix_1_3	0.022	2	2.36	4	241 1513367 {-1.5 - 3}
_jana_cell_twin_matrix_2_1	0.022	2	2.36	4	226 1513367 0	3 2105810 -0.5	3 2105810 0.5	2 1515541 -0.8	1 7223083 -0.0019	1 4331459 -0.0033	1 4508403 -0.0395	1 4345557 -0.9989	1 1513523 0.0004	1 7109033 0.4966	1 4120993 1
_jana_cell_twin_matrix_2_2	0.022	2	2.36	4	132 1513367 1	91 1513367 -1	8 2105810 -0.5	2 1515541 0.6	1 4335567 -0.541	1 4331459 -0.9988	1 4508403 -0.9993	1 1513523 -0.9999	1 7223083 -1.0026	1 4120993 0	1 4345557 0.0011	1 7109033 0.0061
_jana_cell_twin_matrix_2_3	0.022	2	2.36	4	226 1513367 0	2 4000813 -3	2 4000813 3	1 7109033 -0.0017	1 4331459 -0.0092	1 4335567 -0.462	1 7033026 -0.6708	1 4330637 -0.7538	1 1513523 0.0001	1 4508403 0.0008	1 7223083 0.0009	1 7224263 0.0019	1 4345557 0.1396	1 4330637 0.7538
_jana_cell_twin_matrix_3_1	0.022	2	2.36	4	216 1513367 0	4 4000813 0.1667	3 1519942 1	2 4001799 -0.4984	1 4510599 2	1 7036760 -0.0046	1 4338684 0.8	1 4001718 0.6632	1 4084480 0.5428	1 7223083 0.3573	1 4331459 0.011	1 7224263 0.0002	1 4510599 -2	1 1519942 -1	1 4131436 -0.9263	1 4337483 -0.6652	1 4084480 -0.5428	1 4330511 -0.5	1 1513523 -0.3408	1 4508403 -0.0164
_jana_cell_twin_matrix_3_2	0.022	2	2.36	4	231 1513367 0	2 4000813 -0.1667	2 4508403 0.0016	2 4000813 0.1667	1 4330637 -0.9949	1 4331459 0.0004	1 4330637 0.9949	1 4335567 1.531
_jana_cell_twin_matrix_3_3	0.022	2	2.36	4	125 1513367 1	97 1513367 -1	7 1519942 0	4 4001799 -0.5	1 4131436 -0.0737	1 4335567 -0.54	1 4508403 -0.9991	1 7223083 -1.0029	1 4338684 0.2	1 4001799 0.5	1 1513523 1.0003	1 4331459 1.0067
_jana_cell_twin_matrix_id	0.022	2	2.36	4	102 1513367 1	102 1513367 2	22 1519942 3	15 1519942 4
_jana_cell_twin_volume_fraction	0.022	2	2.36	4	241 1513367 {-0.04 - 1.04}
_jana_refln_twin_domain	0.002	1426	8538.64	30144	53496 4000813 1	30071 4001718 -2	4867 4000814 2	4725 4001799 -3	766 4000814 3
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_jhu_your_lab_here	0.013	1	1.00	1	62 1504366 NCB 240
_jhu_your_name_here	0.013	1	1.00	1	62 1504366 Dr. Amy A Sarjeant
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_kl_archive_comment	0.000	1	1.00	1	1 4087351 {text}
_kl_archive_schakal_comment	0.000	1	1.00	1	2 7009901 release 99 for Win32 systems
_kl_archive_shelxl_comment	0.003	1	1.00	1	15 4087351 release 97-2
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_lanl_internal_archive_date	0.001	1	1.00	1	4 7127612 10/1/2020
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_lanl_internal_solution_user	0.001	1	1.00	1	6 7127612 CAPG
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_local_nu_refine_ls_h_hetero_u	0.000	1	1.00	1	2 1559890 freely refined
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_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 1559890 DC-0068-027C	1 4028883 GSK2794585A
_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	2 7057369 {text}
_local_rwg_checkcif_response	0.000	1	1.00	1	1 7057370 {text}
_local_xraynumber	0.001	1	1.00	1	1 4028883 31476	1 7227481 PHX-15-012	1 7204493 X3789	1 1559890 n1290
_loop	0.000	1	1.00	1	2 4088484 {text}
_lot_number	0.000	1	1.00	1	2 4038428 {text}
_manchester_internal_archive_date	0.018	1	1.00	1	86 1552338 {word}
_manchester_internal_archive_user	0.004	1	1.00	1	19 1558284 AW	1 7127568 aw
_manchester_internal_coll_client	0.024	1	1.00	1	2 7122569 {line}	110 1552334 {word}
_manchester_internal_coll_date	0.023	1	1.00	1	109 1552334 {word}
_manchester_internal_coll_frame_method	0.019	1	1.00	1	80 1552335 \w scans	3 1552336 \w & \f scans	3 4349359 \w and \p scans	2 7706893 \w	2 1552334 \w and \f scans	1 4349355 \w and \p scans'
_manchester_internal_coll_frame_time	0.019	1	1.00	1	2 4349355 {line}	72 1552335 {word}	17 1552334 {1.22 - 75}
_manchester_internal_coll_frame_width	0.019	1	1.00	1	66 1552338 1	12 1552335 0.5	6 4347963 0.8	2 4349359 0.7	2 7046251 0.9	2 1552334 1.0	1 7036094 1.00
_manchester_internal_coll_name	0.018	1	1.00	1	85 1552334 {word}
_manchester_internal_coll_type	0.019	1	1.00	1	91 1552334 custom
_manchester_internal_coll_user	0.020	1	1.00	1	32 1552334 CAPG	27 1552338 FO	6 7045998 JDL	5 7125175 MP	4 4347965 CAPG/FO	4 7704216 JJL	3 7036098 AF	3 7704215 FO/JJL	3 7126384 PE	2 4085243 DPM	2 1560749 MG	2 7122569 Markus Zegke	1 1552336 CAPG/HN	1 7054851 FO/CAPG	1 7125179 FO/MP
_manchester_internal_diff_code	0.006	1	1.00	1	27 1558284 {word}
_manchester_internal_process_date	0.023	1	1.00	1	110 1552334 {word}
_manchester_internal_process_user	0.024	1	1.00	1	41 1552334 CAPG	32 1552338 FO	8 1560751 LTH	5 7704216 JJL	4 7126383 PE	3 4085246 CAPG/FO	3 7128206 JB	2 7704215 FO/JJL	2 7122569 Markus Zegke	2 7125177 MP	2 1560749 MG	2 7037880 AF	2 7127571 AW	1 1560753 LTH/AW	1 4085243 DPM	1 7127570 AW/LTH	1 1558284 AW/JB
_manchester_internal_refinement_date	0.024	1	1.00	1	112 1552334 {word}
_manchester_internal_refinement_user	0.024	1	1.00	1	36 1552338 FO	34 1552334 CAPG	9 4085246 CAPG/FO	7 1560752 LTH/AW	6 7704215 JJL	3 7127571 AW	2 7126383 PE/FO	2 7122569 Markus Zegke	2 1560749 MG	2 1560751 LTH	2 7126385 FO/PE	1 7128208 JB	1 7128206 JB/AW	1 7704217 FO/PJC	1 4085243 DPM/FO	1 7127570 AW/LTH	1 1558284 AW/JB	1 7037880 AF/FO
_manchester_internal_solution_date	0.023	1	1.00	1	110 1552334 {word}
_manchester_internal_solution_user	0.024	1	1.00	1	40 1552334 CAPG	34 1552338 FO	6 1560751 LTH	5 7704216 JJL	4 4085246 CAPG/FO	4 1560752 LTH/AW	4 7126383 PE	3 7128206 JB	2 7127571 AW	2 7704215 FO/JJL	2 1560749 MG	2 7122569 Markus Zegke	1 7037880 AF	1 1558284 AW/JB	1 4085243 DPM	1 7125178 MP
_manchester_internal_stl_name	0.004	1	1.00	1	1 7128206 UJB29	1 1560753 YLTH5	1 7127569 YLTH40	1 7127568 YLTH26	1 1560752 YLTH14	1 1560758 YLTH13	1 1560750 YEZ2	1 7122569 UMZ6	1 7122573 UMZ4	1 7128208 UJB32	1 1560749 DYEZ1	1 7128207 UJB16	1 7704670 THJO6	1 1558284 THJB2	1 1560756 GDFO2	1 7127570 DYLTH9	1 1560757 DYLTH4	1 1560755 DYLTH2	1 1560751 DYLTH1
_manchester_internal_stl_number	0.002	1	1.00	1	1 1560750 2	1 7122573 234	1 7122569 291	1 1560749 38	1 1560753 380	1 1560751 403	1 1560758 474	1 1560752 475	1 1560755 528	1 1560757 587
_manchester_internal_validation_date	0.021	1	1.00	1	97 1552338 {word}
_manchester_internal_validation_user	0.021	1	1.00	1	30 1552338 FO	11 4085243 Inigo J. Vitorica-Yrezabal	11 4347959 CAPG	11 7036089 IVY	7 1560752 LTH/AW	6 7704215 PJC	6 7045998 IVJY	3 7127571 AW	2 1560751 LTH	2 1560749 MG	2 7122569 Markus Zegke	1 7127570 AW/LTH	1 7128208 JB	1 7128206 JB/AW	1 1558284 AW/JB	1 7036100 18/06/2015	1 7704217 PJC/FO
_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 {text}
_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 {text}
_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 7203001 Bruker Smart Aepex CCD area detector	1 7206170 Bruker Smart Apex CCD area detector
_montpellier_compound_description	0.001	1	1.00	1	1 7104402 PDA-H-Co-BF4 2:1	1 7104400 PDA-H-Fe-BF4 2:1	1 7104403 PDA-OH-Zn-Tf 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	0.013	10	10.00	10	600 1518540 {0.4 - 156.01}
_montpellier_diffrn_reflns_class_completeness_shell	0.014	10	10.29	14	669 1502224 {0 - 100}
_montpellier_diffrn_reflns_class_cumul_completeness	0.014	10	10.29	14	669 1502224 {0 - 100}
_montpellier_diffrn_reflns_class_d_res_high	0.014	10	10.29	14	669 1502224 {0.61 - 100}
_montpellier_diffrn_reflns_class_d_res_low	0.014	10	10.29	14	669 1502224 {0.58 - 10}
_montpellier_diffrn_reflns_class_number	0.014	10	10.29	14	65 1502224 1	65 1502224 2	65 1502224 3	65 1502224 4	65 1502224 5	65 1502224 6	65 1502224 7	65 1502224 8	65 1502224 9	60 1518540 0	5 1502224 10	5 1502224 11	5 1502224 12	5 1502224 13	4 1502224 14
_montpellier_diffrn_reflns_class_redundancy	0.013	10	10.00	10	600 1518540 {1.1 - 23.9}
_montpellier_publication_code	0.001	1	1.00	1	1 7104402 12Co2+	1 7104400 12Fe2+	1 7104403 22Zn2+	1 7104398 32Zn2+	1 7104401 42Zn2+	1 7104399 52Zn2+
_montpellier_reflns_completeness_maxres	0.014	1	1.00	1	65 1502224 {75.17 - 99.97}
_montpellier_reflns_maxres	0.014	1	1.00	1	67 1502224 {0.58 - 1.19}
_montpellier_reflns_redundancy_maxres	0.013	1	1.00	1	60 1518540 {1.54 - 14.71}
_montpellier_structure_analysis_code	0.001	1	1.00	1	1 7104398 bar1	1 7104399 flo1	1 7104401 flo39	1 7104400 flo6	1 7104402 vdlee29	1 7104403 vdlee46
_ms	0.000	1	1.00	1	1 7055350 0.038
_nottingham_internal_archive_date	0.035	1	1.00	1	165 1507933 {word}
_nottingham_internal_coll_client	0.065	1	1.00	1	305 1507933 {word}
_nottingham_internal_coll_date	0.062	1	1.00	1	295 1507933 {word}
_nottingham_internal_coll_frame_method	0.064	1	1.00	1	125 1513249 \w scans	86 1518408 omega scans	52 1507933 \w	24 4037160 ofand \w scans	6 4026523 omega	2 1507935 \w SCANS	2 7032737 \w and \f	1 7155057 \f and \w scans	1 7109907 \w 	1 4025870 \w & \F scans	1 4026625 \w AND \f SCANS	1 4085416 \w and \f scans	1 4026918 \w and \p scans
_nottingham_internal_coll_frame_time	0.063	1	1.00	1	208 1507933 {line}	13 1507935 {word}	78 1513248 {0.5 - 200}
_nottingham_internal_coll_frame_width	0.064	1	1.00	1	62 1507933 {line}	242 1513248 {0.3 - 100}
_nottingham_internal_coll_instrument	0.025	1	1.00	1	39 1557080 GVB, PL13110001	32 1548132 GVA, PL13110002	16 1540563 SN, XDA 017/09	15 1557262 SN, XDA 017-09	10 1557263 XtalLAB PRO, A00000876	3 7229518 EH1, I19, DLS	2 7155891 SMART APEX	1 7239882 APEX	1 7242233 DLS I19	1 7155890 SuperNova
_nottingham_internal_coll_location	0.051	1	1.00	1	223 1513248 NOTTS	10 1518407 DLS	5 7029270 SOTON	3 7032740 NOTT
_nottingham_internal_coll_name	0.065	1	1.00	1	306 1507933 {word}
_nottingham_internal_coll_number	0.065	1	1.00	1	305 1507933 {8359 - 18637}
_nottingham_internal_coll_type	0.064	1	1.00	1	235 1513249 custom	24 1507934 sphere	23 1507933 hemisphere	8 1518408 CUSTOM	4 1507935 SPHERE	3 7108246 hemi	2 4081277 hemishpere	1 4117231 Diamond	1 7035828 HEMI	1 4333535 HEMISPHERE	1 7032747 hemisphare
_nottingham_internal_coll_user	0.065	1	1.00	1	4 7029270 {line}	302 1507933 {word}
_nottingham_internal_ncs_number	0.001	1	1.00	1	1 7116398 2011ncs0496	1 7239881 2012NCS0008	1 7029271 2012ncs0010	1 7029270 2012ncs0369
_nottingham_internal_process_date	0.063	1	1.00	1	298 1507933 {word}
_nottingham_internal_process_user	0.065	1	1.00	1	4 7029270 {line}	301 1507933 {word}
_nottingham_internal_refinement_date	0.061	1	1.00	1	289 1507933 {word}
_nottingham_internal_refinement_user	0.064	1	1.00	1	3 7047992 {line}	301 1507933 {word}
_nottingham_internal_self_archive_date	0.013	1	1.00	1	61 1540562 {word}
_nottingham_internal_self_validation_date	0.015	1	1.00	1	69 1540562 {word}
_nottingham_internal_self_validation_user	0.015	1	1.00	1	1 7058482 {line}	69 1518408 {word}
_nottingham_internal_solution_date	0.060	1	1.00	1	283 1507933 {word}
_nottingham_internal_solution_user	0.064	1	1.00	1	5 7029270 {line}	298 1507933 {word}
_nottingham_internal_validation_date	0.051	1	1.00	1	238 1507933 {word}	1 1557952 {2019 - 2019}
_nottingham_internal_validation_user	0.052	1	1.00	1	100 1519409 pczwl	43 1507933 WL	40 4026523 AJB	26 1557080 pczspa	22 1507934 wl	9 7122563 AW	2 4517607 pczajb	1 7236244 AEOC/AJB	1 7122562 Aw	1 7058482 JPT/AJB
_number_in_cell	0.000	4	4.00	4	1 4341173 176.00	1 4341173 22.98	1 4341173 5.02	1 4341173 92.00
_ole	0.000	1	1.00	1	1 7231198 x2_submission_special_instructions
_olex2_computing_structure_refinement_long	0.059	1	1.00	1	263 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	0.032	1	1.00	1	127 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	0.012	1	1.00	1	56 1546004 {word}
_olex2_date_sample_data_collection	0.638	1	1.00	1	11 1551161 {line}	2922 1520007 {word}	82 1542536 {1.09269e+09 - 1.5694e+09}
_olex2_date_sample_submission	0.178	1	1.00	1	11 1542291 {line}	801 1520614 {word}	27 1547172 {1.09235e+09 - 4.25459e+09}
_olex2_diffrn_ambient_temperature_device	0.232	1	1.00	1	1073 1517904 {line}	18 1550139 {word}	4 1558098 {123 - 293}
_olex2_exptl_crystal_mounting_method	0.553	1	1.00	1	26 1550723 {text}	2371 1517666 {line}	210 1519853 {word}	2 4135331 {1 - 293}
_olex2_refinement_descriptio	0.000	1	1.00	1	1 4350657 {text}
_olex2_refinement_description	7.431	1	1.00	1	35087 1511854 {text}	1 4030309 {line}	2 1546102 {word}
_olex2_submission_original_sample_id	0.441	1	1.00	1	204 1519692 {line}	1848 1517816 {word}	31 1559734 {1 - 160311}
_olex2_submission_special_instructions	6.531	1	1.00	1	1 7702969 {text}	30837 1517177 {line}	1 7702178 {word}
_olex_hkl_mask_file	0.000	1	1.00	1	1 7238864 {text}
_olex_mask_details	0.000	1	1.00	1	1 1513671 {text}
_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	0.003	1	1.00	1	1 4131844 10253	1 1559089 16588	1 7704700 17164	1 7042043 1788	1 7127571 4414	1 7125858 454	1 7706953 4854	1 4131421 5228	1 7047994 6514	1 7706954 6723	1 7047990 79077	1 1558358 9928
_oxdiff_exptl_absorpt_empirical_details	1.846	1	1.00	1	8679 1542556 {text}	37 1550884 {line}
_oxdiff_exptl_absorpt_empirical_full_max	1.776	1	1.00	1	8385 1542556 {1 - 743.218}
_oxdiff_exptl_absorpt_empirical_full_min	1.776	1	1.00	1	2 4515945 {line}	8382 1542556 {0.062 - 1}
_oxdiff_exptl_absorpt_spherical_max	0.002	1	1.00	1	1 1545320 0.026	1 1545319 0.083	1 4002997 0.134	1 7231632 0.142	1 4128938 0.216	1 4515002 0.484	1 7124462 0.661	1 7125856 0.833	1 1558100 0.910	1 1558102 0.943
_oxdiff_exptl_absorpt_spherical_min	0.002	1	1.00	1	1 1545320 0.008	1 7231632 0.053	1 1545319 0.056	1 4002997 0.092	1 4128938 0.179	1 4515002 0.477	1 7124462 0.637	1 7125856 0.831	1 1558100 0.910	1 1558102 0.943
_oxdiff_twin_integration_method	0.038	1	1.00	1	181 1543057 simultaneous
_oxdiff_twin_items	0.037	1	1.00	1	161 1543057 2	8 1551545 3	5 2108675 4
_oxdiff_twin_reflns_isolated	0.037	2	2.10	4	366 1543057 {0 - 148606}
_oxdiff_twin_reflns_overlapped	0.037	2	2.10	4	366 1543057 {474 - 223413}
_oxford_atom_site_label	0.001	1	1.43	4	3 2311722 C100	2 1502224 F100	1 4125255 F200	1 4125255 F300	1 4125255 F400	1 7019333 F500	1 7048826 H8
_oxford_atom_site_special_azimuth	0.001	1	1.75	4	1 4125255 -0.4918	1 4125255 -0.5801	1 1502224 0.320(3)	1 4125255 0.4239	1 4125255 0.5490	1 7048826 0.6336	1 7019333 0.9000
_oxford_atom_site_special_declination	0.001	1	1.75	4	1 4125255 -0.2558	1 4125255 -0.2712	1 7019333 -0.9000	1 7048826 -1.2769	1 4125255 0.1444	1 4125255 0.1902	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 7048826 1.0183	1 1502224 1.230(3)	1 4125255 1.279(15)	1 7019333 1.302(9)	1 4125255 1.334(14)	1 4125255 1.346(17)	1 4125255 1.36(2)	1 2311722 1.55(2)	1 2311723 1.59(3)	1 2311729 1.63(4)
_oxford_atom_site_special_uiso	0.001	1	1.43	4	1 7048826 0.042(5)	1 4125255 0.062(5)	1 4125255 0.068(5)	1 4125255 0.080(6)	1 4125255 0.086(9)	1 1502224 0.0894(11)	1 7019333 0.096(4)	1 2311722 0.103(19)	1 2311723 0.12(3)	1 2311729 0.16(4)
_oxford_bijvoet_difference	0.010	1	1.00	1	45 1548860 {-0.1 - 0.524}
_oxford_diffrn_Wilson_B_factor	0.988	1	1.00	1	1 4125259 {word}	4662 1501650 {-2.42 - 14.74}
_oxford_diffrn_Wilson_scale	0.988	1	1.00	1	1 4125259 {word}	4664 1501650 {0 - 70080.2}
_oxford_hooft_y	0.010	1	1.00	1	45 1548860 {-0.145 - 0.53}
_oxford_refine_ls_r_factor_all	0.005	1	1.00	1	24 1559304 {0.021 - 0.2496}
_oxford_refine_ls_r_factor_gt	0.000	1	1.00	1	1 7706910 0.0325
_oxford_refine_ls_r_factor_ref	0.866	1	1.00	1	4089 1501650 {0.0114 - 0.3193}
_oxford_refine_ls_scale	0.996	1	1.00	1	4704 1501650 {0.006 - 38}
_oxford_refine_ls_wr_factor_all	0.005	1	1.00	1	24 1559304 {0.0439 - 0.5572}
_oxford_refine_ls_wr_factor_gt	0.000	1	1.00	1	1 7706910 0.0310
_oxford_refine_reflns_threshold_expression	0.005	1	1.00	1	21 1560188 I>-3.0\s(I)	2 7128162 I>2.0\s(I)
_oxford_refine_reflns_threshold_expression_ref	0.032	1	1.00	1	99 1549887 I>-3.0\s(I)	36 1548860 I>-10.0\s(I)	8 1552212 I>3.0\s(I)	4 1558185 I>2.0\s(I)	1 4034612 I>-2.0\s(I)	1 7704206 I>-2.5\s(I)	1 7046602 I>0.0\s(I)	1 4003451 I>0.5\s(I)	1 4132993 I>1.0\s(I)
_oxford_refined_flack_x	0.009	1	1.00	1	42 1548860 {-0.3 - 0.68}
_oxford_refln_omitted_flag	0.129	1	8.79	87	5353 1512194 x
_oxford_refln_omitted_index_h	0.129	1	8.79	87	5353 1512194 {-54 - 42}
_oxford_refln_omitted_index_k	0.129	1	8.79	87	5353 1512194 {-21 - 50}
_oxford_refln_omitted_index_l	0.129	1	8.79	87	5353 1512194 {-49 - 46}
_oxford_reflns_number_all	0.867	1	1.00	1	4092 1501650 {18 - 80695}
_oxford_reflns_number_gt	0.000	1	1.00	1	1 7706910 7711
_oxford_reflns_threshold_expression	0.000	1	1.00	1	1 7706910 I>2.0\s(I)
_oxford_reflns_threshold_expression_ref	0.829	1	1.00	1	3915 1501650 {word}
_oxford_structure_analysis_title	0.609	1	1.00	1	1 7207733 {text}	2067 1501931 {line}	629 1501925 {word}	177 1502867 {1 - 220109}
_oxford_twin_element_scale_factors	0.047	1	2.09	4	3 4310120 {word}	464 1504240 {0 - 1.07}
_pd_ambient_temperature	0.000	1	1.00	1	1 4002217 298
_pd_block_diffractogram_id	0.118	1	1.33	6	1 7203770 {text}	4 4325887 {line}	731 1502702 {word}	8 1518873 {1 - 5}
_pd_block_id	0.255	1	1.00	1	5 1502690 {text}	24 4115657 {line}	1174 1000023 {word}
_pd_calc_intensity_net	0.053	398	11368.50	49576	2842124 1508527 {-38.74 - 6.43534e+06}
_pd_calc_intensity_total	0.117	805	6027.85	49575	3333403 1101016 {-7.53 - 9.04134e+06}
_pd_calc_method	0.245	1	1.00	1	1118 1100000 Rietveld Refinement	23 1520107 Rietveld refinement	15 1546043    Rietveld Refinement	1 1500040  Rietveld Refinement	1 8102912 Full-profile refinement	1 4001242 Rietveld
_pd_calib_2theta_offset'	0.000	1	1.00	1	1 4335253 0.0004(37)
_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 1561480 0.0178	1 4002660 0.098	1 4002658 0.100	1 4002659 0.103
_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	0.402	1	1.00	1	249 1512558 {text}	137 1515826 {line}	1512 1500024 {word}
_pd_char_particle_morphology	0.114	1	1.00	1	2 2104734 {text}	175 1515932 {line}	362 1507134 {word}
_pd_instr	0.000	1	1.00	1	1 4000911  'X'Pert Philips; Bragg-Brentano'
_pd_instr_2theta_monochr_pre	0.003	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
_pd_instr_beam_size_eq	0.002	1	1.00	1	6 1519661 25	4 7233626 20
_pd_instr_cons_illum_flag	0.002	1	1.00	1	11 2108692 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	29 1560794 130	6 1519661 5000	5 2017768 230	3 4002658 2500
_pd_instr_dist_spec/anal	0.000	1	1.00	1	1 2242824 240
_pd_instr_dist_spec/detc	0.040	1	1.00	1	69 2108160 800	36 1546928 600	19 1560794 220	16 1548977 2200	12 2018270 173	6 1519661 1120	6 2108650 965	5 2242861 240	4 7202540 1	3 4002658 980	3 4000425 130	2 4347865 250-450	2 2104734 761.2	1 2108439 300	1 2108258 48	1 2108259 50	1 7233629 240.00	1 7201829 890.	1 2242822 141.5
_pd_instr_dist_src/mono	0.010	1	1.00	1	34 1560794 260	6 1519661 17500	4 7233626 3000	3 4002658 11000
_pd_instr_dist_src/spec	0.030	1	1.00	1	69 2108160 12800	36 1546928 12600	16 1548977 40000	6 2242824 240	6 2108650 95000	4 7202540 100	2 2242822 141.5	2 4347865 6000	1 7233629 240.00	1 7201829 95000.
_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	20 1550389 Bragg-Brentano	19 1519661 Debye-Scherrer	12 4000157 32 detector neutron diffractometer with vertical focusing	1 7240753 Bragg?Brentano
_pd_instr_location	0.434	1	1.00	1	475 1502712 {text}	1571 1501685 {line}	3 1505696 {word}
_pd_instr_location;	0.000	1	1.00	1	1 1549372  BNL,NSLS-II, 28-ID
_pd_instr_monochr_post_spec	0.001	1	1.00	1	6 4112879 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 1561481 Ni filter	1 7233629 none
_pd_instr_radiation_probe	0.003	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	0.000	10860	11135.50	11411	22271 4129050 {6.0032 - 69.9848}
_pd_meas_2theta_fixed	0.040	1	1.00	1	105 1546928 90	16 1548977 10-70	14 2108650 168.33	11 2021821 90.00	9 4336775 168.3300	4 2108369 90.0000	4 4001304 145.00	4 7224240 154.000	4 2240655 168.329	3 2300161 148.	2 4003662 154.4000	2 4001328 168.56	2 7123214 121.6600	2 4329324 115.000	1 4109804 153.00	1 7123213 152.8270	1 7101267 35.00	1 4001562 50	1 4001086 144.000
_pd_meas_2theta_range_inc	0.596	1	1.00	1	2814 1100000 {-1 - 70.037}
_pd_meas_2theta_range_ma?	0.000	1	1.00	1	1 4513024 60
_pd_meas_2theta_range_max	0.628	1	1.00	1	2967 1100000 {0 - 205294}
_pd_meas_2theta_range_min	0.629	1	1.00	1	2968 1100000 {-10 - 31367}
_pd_meas_2theta_scan	0.023	71	8586.92	49575	935974 1517954 {0.0044 - 151.542}
_pd_meas_counts_total	0.052	1140	4974.62	23000	1218781 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 2108694 6/21/2018 10:02:36 AM	1 2108695 6/21/2018 10:34:26 AM	1 2108692 9/5/2018 10:06:54 AM	1 2108693 9/5/2018 3:29:38 PM
_pd_meas_info_author_name	0.001	1	1.00	1	2 4300180 Elisabeth Irran	1 4320809 Julius Schneider
_pd_meas_intensity_total	0.045	960	14819.05	58165	3126820 1101016 {-0.004 - 939401}
_pd_meas_number_of_points	0.530	1	1.00	1	2504 1100051 {0 - 67691}
_pd_meas_point_id	0.000	71	71.00	71	71 4335253 {1 - 71}
_pd_meas_scan_method	0.376	1	1.00	1	10 1548310 {line}	1762 1500040 {word}	3 1515826 {0.01 - 0.01}
_pd_meas_special_details	0.003	1	1.00	1	13 3500014 {text}	1 3500054 {line}
_pd_meas_step_count_time	0.000	1	1.00	1	1 7204516 30	1 7204517 35
_pd_meas_time_of_flight	0.006	3000	5178.33	14012	155350 2021821 {1000 - 127647}
_pd_meas_wavelength	0.001	1	1.00	1	1 7220629 0.61965(1)	1 4344045 0.70822(1)	1 4123491 0.77465(1)	1 4123492 0.77492(1)	1 4002013 0.99822	1 4123493 0.99990(1)
_pd_peak_2theta_centroid	0.001	8	129.83	197	779 2108692 {18.038 - 119.327}
_pd_peak_calc_intensity_net	0.000	57	57.00	57	57 6000257 {0.1 - 1000}
_pd_peak_d_spacing	0.001	8	119.43	197	836 2108692 {0.79864 - 4.914}
_pd_peak_id	0.001	8	129.83	197	779 2108692 {word}
_pd_peak_pk_height	0.001	8	129.83	197	779 2108692 {0 - 11558}
_pd_peak_pk_intensity	0.001	178	186.75	197	747 2108692 {0.0002 - 3949.5}
_pd_peak_width_2theta	0.001	8	129.83	197	779 2108692 {0.0817 - 1.601}
_pd_phase_block_id	0.017	1	1.90	12	153 2016475 {word}	1 1100000 {1 - 1}
_pd_phase_id	0.011	1	2.08	12	45 2104630 1	30 2104630 2	6 2104734 3	3 2104734 4	2 2104734 10	2 2104734 11	2 2104734 12	2 2104734 5	2 2104734 6	2 2104734 7	2 2104734 8	2 2104734 9	1 4334297 Ca4GaNbO8	1 1100000 PHASE	1 1101018 PHASE_1	1 1101019 Pt
_pd_phase_mass_%	0.010	1	2.13	12	98 2017951 {0.04 - 100}
_pd_phase_name	0.311	1	1.02	12	18 1502139 {text}	743 1502688 {line}	712 1000023 {word}	19 1561368 {1 - 600}
_pd_prep_conditions	0.001	1	1.00	1	3 4341306 {text}	2 2104943 {line}
_pd_prep_cool_rate	0.014	1	1.00	1	17 2016475 0	13 2300457 1	6 7119154 0.0	5 4342128 1 K per min	5 4517375 6	4 2300382 180	3 4508394 none	3 2104394 700	2 2104905 30000	2 2242532 30	1 7102029 360	1 4518481 5	1 2224050 5 K/min	1 7234194 300	1 4000425 furnace cooling	1 4329330 10000	1 1561592 quenching
_pd_prep_pressure	0.062	1	1.00	1	2 2227782 {line}	4 4001476 {word}	286 1505484 {0 - 4.08e+07}
_pd_prep_temperature	0.111	1	1.00	1	3 4000262 {line}	522 1505484 {25 - 1873}
_pd_proc_2theta_corrected	0.063	398	11127.08	49576	3315871 1508527 {0 - 163.905}
_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	0.499	1	1.00	1	2356 1100000 {-1 - 14.869}
_pd_proc_2theta_range_ma?	0.000	1	1.00	1	1 4513024 59.000000
_pd_proc_2theta_range_max	0.525	1	1.00	1	2477 1100000 {-0.04 - 199.974}
_pd_proc_2theta_range_min	0.524	1	1.00	1	2476 1100000 {-10.012 - 23.989}
_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	0.011	1238	6253.42	44570	312671 1559616 {0.218331 - 47.3509}
_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	0.047	1	1.00	1	143 1519661 {text}	7 2017368 {line}	74 1505484 {word}
_pd_proc_info_datetime	0.168	1	1.00	1	8 1100000 {line}	784 1101016 {word}
_pd_proc_info_excluded_regions	0.257	1	1.24	14	203 1520107 {text}	1065 1501685 {line}	215 1505484 {word}	24 1561459 {0 - 4}
_pd_proc_intensity_bgk_calc	0.001	2800	4699.60	5249	23498 2108692 {49.1028 - 2681.48}
_pd_proc_intensity_bkg_calc	0.099	56	5924.22	49575	2760687 1101016 {-8.46718e+08 - 1.32369e+06}
_pd_proc_intensity_bkg_fix	0.000	71	71.00	71	71 4335253 {-369 - 244}
_pd_proc_intensity_net	0.053	398	11368.50	49576	2842124 1508527 {-2907 - 6.44646e+06}
_pd_proc_intensity_total	0.021	1250	7602.48	30001	752646 1517476 {0 - 9.04787e+06}
_pd_proc_ls_background_function	0.491	1	1.00	10	1062 1101016 {text}	1179 1500024 {line}	85 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	0.167	1	1.02	4	804 1101016 {0 - 10.76}
_pd_proc_ls_pref_orient_corr	0.431	1	1.00	2	862 1502712 {text}	689 1502702 {line}	480 1500024 {word}	7 4334335 {-0.2691 - 100}
_pd_proc_ls_prof_R_factor	0.768	1	1.00	1	3628 1100117 {0 - 19.6585}
_pd_proc_ls_prof_chi2	0.118	1	1.00	1	558 1100167 {0.0024 - 18000}
_pd_proc_ls_prof_cr_factor	0.118	1	1.00	1	557 1100167 {0.01 - 83.2089}
_pd_proc_ls_prof_cwr_expected	0.116	1	1.00	1	548 1100167 {0.015269 - 311.306}
_pd_proc_ls_prof_cwr_factor	0.118	1	1.00	1	558 1100167 {0.013 - 94.4214}
_pd_proc_ls_prof_echi2	0.116	1	1.00	1	549 1100167 {0.0025 - 8778.44}
_pd_proc_ls_prof_r_bragg	0.001	1	1.00	1	1 8101135 0.03291	1 8101136 0.04844	1 8101055 0.08406
_pd_proc_ls_prof_r_expected	0.015	1	1.00	1	69 1520107 {0.02059 - 6.373}
_pd_proc_ls_prof_r_factor_on_f	0.001	1	1.00	1	1 8101549 0.0050	1 8100801 0.0121	1 8101615 0.0126	1 8100802 0.0140	1 8101617 0.0150	1 8101300 0.0193	1 8101616 0.0203
_pd_proc_ls_prof_r_factor_on_i	0.003	1	1.00	1	1 4327589 .0235	1 4327588 .089	1 8101549 0.0122	1 8103039 0.022	1 8101615 0.0248	1 8100801 0.0259	1 8100802 0.0278	1 8103041 0.028	1 8103040 0.031	1 8101300 0.0314	1 8101617 0.0333	1 8101616 0.0382
_pd_proc_ls_prof_r_wp_dash_factor	0.001	1	1.00	1	1 1545257 0.09705	1 1545258 0.10951	1 1545262 0.13632	1 1545259 0.14669	1 1545260 0.15339	1 1545261 0.15761
_pd_proc_ls_prof_r_wp_factor	0.001	1	1.00	1	1 1545259 0.01073	1 1545258 0.01615	1 1545257 0.02144	1 1545260 0.03131	1 1545262 0.03289	1 1545261 0.03566
_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	0.690	1	1.00	1	1 4504974 {text}	3258 1100117 {0 - 56.592}
_pd_proc_ls_prof_wR_factor	0.801	1	1.00	1	3784 1100117 {0 - 314}
_pd_proc_ls_prof_wr_e?pected	0.000	1	1.00	1	1 4513024 1.595400
_pd_proc_ls_profile_function	0.555	1	1.01	4	1134 1101016 {text}	449 1505484 {line}	1051 1500024 {word}	4 7040580 {5 - 7}
_pd_proc_ls_special_details	0.002	1	1.00	1	1 3500014 {text}	7 3500043 {line}
_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	0.158	439	7924.79	49576	5911891 1101016 {0 - 1.35481e+08}
_pd_proc_ls_weight_scheme	0.000	1	1.00	1	1 1101019 sqrt
_pd_proc_number_of_points	0.195	1	1.00	1	919 1101016 {0 - 67691}
_pd_proc_point_id	0.064	439	10720.65	49576	3259077 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	0.250	1	1.13	2	2 4074980 {line}	1327 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	0.003	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	154.20	197	771 2108692 {word}
_pd_refln_phase_id	0.003	11	630.29	2775	7481 1546048 1	735 4345406 4	363 1560770 0	178 1546048 2	43 4345406 3	24 4340937 PH01
_pd_refln_wavelength_id	0.024	24	835.96	3379	47026 1501685 1	46601 1501685 2
_pd_spec_description	0.000	1	1.00	1	1 2108647 {text}
_pd_spec_mount_mode	0.375	1	1.00	1	1031 1500040 transmission	707 1500024 reflection	13 4106802 Reflection	8 4002907 resflection	7 4074980 Transmission	1 7104640 flat sheet	1 2021759 reflection, \q-\q geometry	1 4133571 transmisson
_pd_spec_mounting	0.451	1	1.00	1	420 1500040 {text}	1643 1501685 {line}	67 1516384 {word}
_pd_spec_orientation	0.007	1	1.00	1	28 1519661 vertical	5 1561481 horizontal
_pd_spec_preparation	0.001	1	1.00	1	2 2104734 {text}	5 7201079 {line}
_pd_spec_shape	0.278	1	1.00	1	769 1502702 cylinder	428 1500024 flat_sheet	52 1515831 irregular	22 2017624 flat sheet	13 4106802 Flat sheet	5 4002217 capillary	4 2104386 flat	3 2108598 powder	3 7220735 block	3 4334518 Capillary	2 2108111 cyclinder	2 7111201 plate	1 4341500 disk	1 7226608 thin film	1 2104791 flat_plate	1 2104450 cylindrical	1 4511940 Flat_sheet	1 7102029 Cylinder
_pd_spec_size_axial	0.153	1	1.00	1	21 1548977 {line}	1 4000724 {word}	700 1500040 {0.01 - 70}
_pd_spec_size_equat	0.147	1	1.00	1	1 4074980 {line}	1 4000724 {word}	690 1500040 {0.001 - 50}
_pd_spec_size_thick	0.114	1	1.00	1	22 1506832 {line}	1 4000724 {word}	517 1500040 {0 - 40}
_plat015_alert_5_a	0.001	1	1.00	1	3 4338446 {text}
_plat018_alert_1_b	0.000	1	1.00	1	1 7220755 {text}
_plat019_alert_1_b	0.000	1	1.00	1	2 4130349 {text}
_plat026_alert_3_b	0.000	1	1.00	1	1 4132257 {text}
_plat027_alert_3_a	0.000	1	1.00	1	1 4125599 {text}
_plat028_alert_3_b	0.000	1	1.00	1	1 4344603 {text}
_plat029_alert_3_a	0.001	1	1.00	1	4 4088631 {text}
_plat029_alert_3_b	0.000	1	1.00	1	1 4110738 {text}
_plat043_alert_1_a	0.001	1	1.00	1	3 4120480 {text}
_plat043_alert_1_b	0.000	1	1.00	1	2 1547993 {text}
_plat049_alert_1_b	0.000	1	1.00	1	1 4125656 {text}
_plat051_alert_1_a	0.000	1	1.00	1	2 4120480 {text}
_plat051_alert_1_b	0.000	1	1.00	1	1 4129763 {text}
_plat094_alert_2_c	0.000	1	1.00	1	1 1508132 {text}
_plat112_alert_2_b	0.000	1	1.00	1	1 7014902 {text}
_plat201_alert_2_a	0.001	1	1.00	1	3 1518451 {text}
_plat201_alert_2_b	0.000	1	1.00	1	1 1547995 {text}
_plat230_alert_2_b	0.000	1	1.00	1	1 7060309 {text}
_plat231_alert_4_b	0.000	1	1.00	1	1 1508134 {text}
_plat231_alert_4_c	0.000	1	1.00	1	1 1508134 {text}
_plat234_alert_4_a	0.000	1	1.00	1	1 7118344 {text}
_plat234_alert_4_b	0.000	1	1.00	1	1 7118344 {text}
_plat234_alert_4_c	0.000	1	1.00	1	1 1508134 {text}
_plat241	0.000	1	1.00	1	1 7701257 {text}
_plat242	0.000	1	1.00	1	2 7058889 {text}
_plat244_alert_4_c	0.000	1	1.00	1	2 1508134 {text}
_plat250_alert_2_c	0.000	1	1.00	1	2 1508134 {text}
_plat306_alert_2_a	0.000	1	1.00	1	1 7052973 {text}
_plat306_alert_2_b	0.001	1	1.00	1	3 1547993 {text}
_plat340_alert_3_b	0.001	1	1.00	1	4 1547994 {text}
_plat340_alert_3_c	0.000	1	1.00	1	1 4110738 {text}
_plat341_alert_3_b	0.000	1	1.00	1	1 7118344 {text}
_plat342	0.000	1	1.00	1	1 7058889 {text}
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_publ_author_footnote	0.000	2	2.00	2	1 7100584 Nobuhiro Takeda 	1 7100584 Norihiro Tokitoh 
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_publ_contact	0.000	1	1.00	1	2 4032466 Alicia Ng
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_publ_contact_crystallographer_name	0.001	1	1.00	1	4 1514964 Richard Staples
_publ_contact_email	0.005	1	1.00	1	16 1550379 dwink@uic.edu	6 7124755 octy@xrlab.ineos.ac.ru	2 4032466 alicia.ng@bms.com
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_publ_contact_name	0.001	1	1.00	1	6 7124755 Fedyanin, Ivan V.
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_publ_journal	0.000	1	1.00	1	1 4002013 ‘Chemistry of Materials’
_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 Prof. R-factor CORRECTED for background	21 3500043 wProf.Expected CORRECTED for background	21 3500043 wProf.R-factor CORRECTED for background
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_publ_requested_journal	0.001	1	1.00	1	5 3500044 Inorganic Chemistry
_publ_requested_title	0.000	1	1.00	1	1 7227497 {text}
_publ_section_abstract	0.001	1	1.00	1	6 3500043 {text}
_publ_section_abstract_2	0.000	1	1.00	1	1 7153908 Self-Assembly via B-N Coordination Imparts Conformational Flexibility
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_publ_section_explt_refinement	0.001	1	1.00	1	2 7205026 373K	1 7205024 173K	1 7205025 298K	1 7205027 423K	1 7205028 473K	1 7205030 573K
_publ_section_expt1_refinement	0.000	1	1.00	1	1 7045754 The two triflate counter ions were disorderd and could not be modelled.  The associated electron density was therefore treat with SQUEEZE.
_publ_section_expt2_refinement	0.000	1	1.00	1	1 1507333 {text}
_publ_section_exptl	0.007	1	1.00	1	35 1549473 {text}
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_publcif_info_exptl_table_extra_item	0.091	1	1.09	11	431 1513587 sin_theta_over_lambda_max	7 2108511 F000	7 2021888 Specimen_density	4 2021923 Cell_measurement_theta_range	4 2021923 Specimen_colour	3 2108618 Cell_measurement_reflections	3 2021923 Crystal_shape	2 2108618 Radiation_source	2 2108618 Reflection_theta_range	2 2108618 Structure_factor_coefficient	2 2108770 hkl_range	1 1549601 Constraints	1 2108511 Restraints	1 2108618 Scan_method	1 7044990 Weighting_scheme
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_puting_data_collection	0.000	1	1.00	1	1 7025167 X-AREA (Stoe & Cie, 2007)
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_qcr_calc_gaussian_basis_set	0.001	1	1.00	1	2 2108404 def2-SVP	2 1559415 def2-TZVPP	1 8000469 cc-pVDZ
_qcr_calc_gaussian_basis_set_kind	0.001	1	1.00	1	5 1559415 cartesian
_qcr_calc_method	0.001	1	1.00	1	4 1559415 Hartree-Fock	1 8000469 B3LYP/ELMO R=4.0 A
_qcr_calc_spinorbital_kind	0.001	1	1.00	1	4 1559415 restricted
_qcr_calc_unit	0.000	1	1.00	1	2 2108404 See _atom_site_* in fragment.cif
_qcr_calc_unit_n_alpha_electrons	0.001	1	1.00	1	1 2108413 184	1 2108404 206	1 1559416 56	1 1559415 60	1 8000469 697
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_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 large as those based on F, and R- factors based on ALL data will be even larger. ;
_r_int	0.008	1	1.00	1	36 4065647 {0.0192 - 0.0909}
_radiation_source	0.000	1	1.00	1	1 7240458 Incoatec microfocus sealed tube
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_refin1e_diff_density_rms	0.000	1	1.00	1	1 1513262 0.030
_refin_special_details	0.000	1	1.00	1	1 4087300 {text}
_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 1532833 110	1 1540595 36
_refine_comments	0.000	1	1.00	1	1 7240536 {text}
_refine_date	0.001	1	1.00	1	4 2108696 29- 6-2020
_refine_detail	0.000	1	1.00	1	1 7018963 {text}
_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
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_refine_diff_density_max'	0.000	1	1.00	1	1 4512223 1.016
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_refine_diff_density_min	83.544	1	1.00	1	12 2009446 {text}	117 2001191 {line}	26 1502777 {word}	394341 1000000 {-119186 - 28.6}
_refine_diff_density_min'	0.000	1	1.00	1	1 4512223 -0.486
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_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	63.412	1	1.00	1	15 4065079 {text}	150 1548358 {line}	5 4021738 {word}	299264 1000004 {0 - 16.132}
_refine_diff_density_rms'	0.000	1	1.00	1	1 4512223 0.099
_refine_diff_density_rms_atom	0.001	1	1.00	1	1 2108404 0.0056	1 2108413 0.0073	1 7701297 0.0270	1 7701296 0.0449
_refine_friedel_coverage	0.002	1	1.00	1	1 4106837 0.33	1 1508533 0.660	1 4308053 0.695	1 4308052 0.792	1 4117440 0.818	1 4024152 0.821	1 1502284 0.88	1 4118494 0.906
_refine_goodness_of_fit	0.000	1	1.00	1	1 1502139 1.287
_refine_instructions_details	0.002	1	1.00	1	9 7034861 {text}
_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	0.243	1	1.00	1	2 2300558 {text}	1147 1101016 {0 - 11.91}
_refine_ls_R_I_factor	0.372	1	1.00	1	1 7227893 {word}	1756 1100167 {0.001 - 74.9612}
_refine_ls_R_factor_all	81.171	1	1.00	1	5 2004387 {line}	18 1552848 {word}	383269 1000000 {0 - 514.787}
_refine_ls_R_factor_gt	80.809	1	1.00	1	5 2002964 {line}	7 1552848 {word}	381572 1000000 {0 - 399}
_refine_ls_R_factor_obs	3.622	1	1.00	2	4 2000490 {text}	31 2000404 {line}	10 2001142 {word}	17060 1004003 {0 - 9.75}
_refine_ls_abs_structure_	0.000	1	1.00	1	1 7110969 0.30(8)
_refine_ls_abs_structure_Flack	14.627	1	1.00	1	8 2009025 {text}	90 1200000 {line}	209 1100658 {word}	68762 1000006 {-21.9 - 17.9}
_refine_ls_abs_structure_Rogers	0.015	1	1.00	1	2 2004096 {line}	7 4020113 {word}	61 1552798 {-0.8 - 1.4}
_refine_ls_abs_structure_details	15.152	1	1.00	2	20836 1100914 {text}	49899 1000006 {line}	813 1501682 {word}	2 2009322 {-0.031 - 0}
_refine_ls_abs_structure_flack+	0.001	1	1.00	1	1 7007146 0.011(14)	1 7007980 0.06(6)	1 7005034 0.260(12)	1 7013797 0.48(17)
_refine_ls_abs_structure_flack-	0.001	1	1.00	1	1 7013797 0.52(17)	1 7005034 0.740(12)	1 7007980 0.94(6)	1 7007146 0.989(14)
_refine_ls_abs_structure_flack_su	0.000	1	1.00	1	1 7154564 0.000
_refine_ls_abs_structure_hooft	0.017	1	1.00	1	1 4126799 {line}	80 1502601 {-0.6 - 0.49}
_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 1508353 -0.02(3)	1 4123360 -0.07(5)	1 4123361 0.06(5)
_refine_ls_absolute_structure_rogers	0.000	1	1.00	1	1 1505873 +1.21(9)
_refine_ls_coordinate_system	0.010	1	1.00	1	45 2108404 cartesian
_refine_ls_d_res_high	0.306	1	1.00	1	1444 1101081 {0.3554 - 5000}
_refine_ls_d_res_low	0.294	1	1.00	1	1390 1101081 {0 - 28.4286}
_refine_ls_d_res_max	0.000	1	1.00	1	1 1508618 0.84
_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	13.012	1	1.00	6	9 2006165 {text}	623 1100913 {line}	2017 1000018 {word}	58801 1000000 {-16700 - 6.918e+07}
_refine_ls_extinction_expression	10.672	1	1.00	1	255 1501708 {text}	452 1100107 {line}	49687 1000006 {word}
_refine_ls_extinction_metho	0.000	1	1.00	1	1 7114743 Zachariasen(1967) type 2 Gaussian isotropic
_refine_ls_extinction_method	83.202	1	1.00	1	1293 1100810 {text}	17367 1000000 {line}	374221 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	3.658	1	1.00	1	14 1552848 {word}	17258 1000000 {0 - 5022.95}
_refine_ls_goodness_of_fit_gt	0.310	1	1.00	1	2 2243265 {line}	2 1552848 {word}	1459 1100148 {0 - 307.679}
_refine_ls_goodness_of_fit_obs	3.340	1	1.00	1	1 2005338 {text}	25 2001404 {line}	13 2001199 {word}	15733 1004003 {0 - 194189}
_refine_ls_goodness_of_fit_ref	80.478	1	1.00	1	1 4113723 {word}	380019 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	81.503	1	1.00	1	673 1100142 {text}	5671 1100804 {line}	378516 1000000 {word}
_refine_ls_hydrogen_treatment_special	0.000	1	1.00	1	2 7013282 {text}
_refine_ls_hydrogen_treatment_special_details	0.001	1	1.00	1	3 4078328 {text}
_refine_ls_inverse_abs_structure_flack	0.000	1	1.00	1	1 1100676 0.93(2)
_refine_ls_kind	0.001	1	1.00	1	5 1559415 Hirshfeld atom refinement (HAR)	2 7701296 X-ray wavefunction refinement
_refine_ls_matrix_type	80.808	1	1.00	1	383 1501807 {line}	381196 1000000 {word}
_refine_ls_method_description	0.001	1	1.00	1	5 1559415 {text}
_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	2.120	1	1.00	1	1 2003446 {line}	17 1552848 {word}	9993 1000024 {-1683 - 6777}
_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 4112662 2859	1 4309423 8959
_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	84.784	1	1.00	1	21 2001168 {line}	2 1552848 {word}	400331 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 7126999 23	1 7118775 24	1 4348164 37	1 7044780 46	1 7236918 53
_refine_ls_number_reflections	0.000	1	1.00	1	1 1505873 2165
_refine_ls_number_reflns	84.229	1	1.00	1	15 2001232 {line}	10 1552848 {word}	397706 1000000 {0 - 339265}
_refine_ls_number_restraint	0.000	1	1.00	1	1 1512203 0
_refine_ls_number_restraints	81.887	1	1.00	1	5 2003446 {line}	11 1552848 {word}	386654 1000000 {-16 - 5.38976e+08}
_refine_ls_number_structural_parameters	0.002	1	1.00	1	1 7044780 150	1 7118775 21	1 7234185 25	1 7236918 29	1 7120280 3	1 4348164 34	1 7126999 39	1 7120179 8
_refine_ls_numbyb_parametybs	0.000	1	1.00	1	1 4332948 19
_refine_ls_numbyb_reflns	0.000	1	1.00	1	1 4332948 127
_refine_ls_numbyb_restraints	0.000	1	1.00	1	1 4332948 0
_refine_ls_platon_squeeze_details	0.001	1	1.00	1	3 7234015 {text}
_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 7015608 0.048	1 7015607 0.051	1 7015609 0.055	1 7015606 0.057	1 7015605 0.068	1 7001146 0.070	1 7702880 0.095
_refine_ls_r2_factor_gt	0.001	1	1.00	1	1 7015608 0.048	1 7015607 0.051	1 7015609 0.055	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_f_factor	0.012	1	1.00	1	57 1529442 {0 - 0.52617}
_refine_ls_r_factor	0.000	1	1.00	1	1 4303203 0.056	1 7114277 0.101
_refine_ls_r_factor_all	0.003	1	1.00	1	1 3000037 0.0093	1 3000039 0.0152	1 3000035 0.0173	1 3000030 0.0185	1 3000028 0.0203	1 3000034 0.0205	1 3000032 0.0220	1 3000033 0.0224	1 3000027 0.0246	1 3000038 0.0253	1 3000031 0.0258	1 3000029 0.0260	1 3000036 0.0262	1 3000025 0.0407	1 3000026 0.0615
_refine_ls_r_factor_ao27	0.000	1	1.00	1	1 4324245 0.0786
_refine_ls_r_factor_free	0.000	1	1.00	1	1 4102923 0.1569
_refine_ls_r_factor_gt	0.003	1	1.00	1	1 3000037 0.0089	1 3000039 0.0142	1 3000035 0.0172	1 3000034 0.0184	1 3000030 0.0185	1 3000028 0.0192	1 3000032 0.0194	1 3000033 0.0223	1 3000027 0.0227	1 3000038 0.0231	1 3000031 0.0236	1 3000029 0.0238	1 3000036 0.0259	1 3000025 0.0377	1 3000026 0.0414
_refine_ls_r_factor_i	0.001	1	1.00	1	1 4336175 0.0596	1 7204517 0.061	1 7204516 0.070	1 4109354 0.0818
_refine_ls_r_factor_obs+	0.001	1	1.00	1	1 7007980 0.0394	1 7007146 0.0571	1 7013797 0.0641	1 7005034 0.0646
_refine_ls_r_factor_obs-	0.001	1	1.00	1	1 7007980 0.0411	1 7013797 0.0642	1 7005034 0.0726	1 7007146 0.0882
_refine_ls_r_factor_ref	0.083	1	1.00	1	390 1100752 {0.0259 - 0.2405}
_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 4024199 0.770	1 4024200 0.833
_refine_ls_restrained_S_all	77.429	1	1.00	1	7 4310360 {word}	365615 1000000 {0 - 23899.7}
_refine_ls_restrained_S_gt	0.009	1	1.00	1	1 4310360 {word}	42 1100148 {0.947 - 1.309}
_refine_ls_restrained_S_obs	2.208	1	1.00	1	2 2010272 {word}	10425 1000000 {0 - 2188}
_refine_ls_restrained_s_	0.000	1	1.00	1	1 7213489 1.354
_refine_ls_restrained_s_ao27	0.000	1	1.00	1	1 4324245 1.050
_refine_ls_restrained_s_ref	0.001	1	1.00	1	1 4307740 1.040	1 7025839 1.056	1 7003825 1.072	1 4307741 1.086	1 4032020 1.104	1 7025838 1.113	1 4302553 1.140
_refine_ls_shift/esd_max	3.412	1	1.00	1	1 4116989 {text}	87 2001215 {line}	293 1000024 {word}	15730 1004003 {-19.018 - 280}
_refine_ls_shift/esd_mean	2.550	1	1.00	1	4 2006624 {line}	26 2002986 {word}	12011 1000000 {-0.2 - 3.24}
_refine_ls_shift/esd_min	0.001	1	1.00	1	2 7010970 0.0030	1 7010972 0.0060	1 7010974 0.0082	1 7010975 0.0110	1 7010973 0.0180
_refine_ls_shift/su_conv_tol	0.001	1	1.00	1	4 2108404 0.0100	1 8000469 0.0150
_refine_ls_shift/su_max	80.830	1	1.00	1	5 4102830 {text}	59 1100887 {line}	3284 1000000 {word}	378335 1000001 {-5.223 - 16149}
_refine_ls_shift/su_max_lt	0.229	1	1.00	1	1047 2016525 0.001	18 2218193 0.000	8 2017197 0.002	2 2017068 .001	2 2221252 0.004	1 2225724 0.0001	1 2221261 0.0005	1 2222265 0.003
_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 2108404 0.0004
_refine_ls_shift/su_max_par	0.001	1	1.00	1	1 8000469 {text}	4 2108404 {line}
_refine_ls_shift/su_mean	76.891	1	1.00	1	17 1100891 {line}	1661 1501848 {word}	361403 1000004 {-0.002 - 12.52}
_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	3 7213219 {text}	1 2300393 {line}
_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	83.867	1	1.00	1	22 2001482 {line}	396000 1000000 {word}	1 4074665 {511 - 511}
_refine_ls_structure_factor_coeff	0.001	1	1.00	1	5 2108404 F
_refine_ls_structure_factorcoef	0.000	1	1.00	1	1 7226934 Fsqd
_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	45 1559415 0.1E-02
_refine_ls_twin_fraction	0.000	1	1.00	1	1 7024826 0.37	1 7039824 0.47
_refine_ls_wR_factor_all	4.417	1	1.00	1	7 2004387 {line}	6 4110027 {word}	20843 1000000 {0 - 1474}
_refine_ls_wR_factor_gt	76.613	1	1.00	1	3 1552848 {word}	361763 1000004 {0 - 601}
_refine_ls_wR_factor_obs	3.671	1	1.00	1	27 2000404 {line}	13 2001142 {word}	17294 1004003 {0 - 7.65436e+06}
_refine_ls_wR_factor_ref	80.413	1	1.00	1	3 2006913 {text}	7 1552848 {word}	379702 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 7016862 calc w=1/[\s^2^(Fo^2^)+(0.0206P)^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 4339429 calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] 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 4305163 calc w=1/[\s^2^(Fo^2^)+(0.1055P)^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 7150919 calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+6.8009P] where P=(Fo^2^+2Fc^2^)/3
_refine_ls_weighting_details	83.049	1	1.00	1	14481 1100676 {text}	374338 1000000 {line}	3340 1100913 {word}	1 4504393 {0.0163 - 0.0163}
_refine_ls_weighting_details=20	0.000	1	1.00	1	1 7050972 calc w==1/[\s^2^(Fo^2^)+(0.0870P)^2^+4.1873P] where P==(Fo^2^+2Fc^2^)/3
_refine_ls_weighting_scheme	84.045	1	1.00	1	1041 2000644 {text}	328 1100809 {line}	395495 1000000 {word}
_refine_ls_weighting_scheme_1	0.001	1	1.00	1	1 7011754 0.0204	1 4076852 0.0790	1 4319888 0.0802	1 7011755 0.0970	1 7009402 0.1528
_refine_ls_weighting_scheme_2	0.001	1	1.00	1	1 4319888 0.2183	1 7011754 1.2150	1 7011755 1.7566	1 4076852 4.3267	1 7009402 4.9246
_refine_ls_weighting_scheme_details	0.000	1	1.00	1	1 1506810 calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+10.5695P] where P=(Fo^2^+2Fc^2^)/3	1 7114930 w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+20.8156P] where P=(Fo^2^+2Fc^2^)/3
_refine_ls_weighting_sheme	0.000	1	1.00	1	1 4129801 1/[Y~i~]	1 7151363 calc
_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 4024199 0.052	1 4024200 0.081
_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 7015607 0.069	1 7015606 0.078	1 7015609 0.090	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_gt	0.003	1	1.00	1	1 3000037 0.0208	1 3000039 0.0362	1 3000034 0.0419	1 3000032 0.0450	1 3000035 0.0455	1 3000030 0.0480	1 3000028 0.0497	1 3000033 0.0517	1 3000027 0.0573	1 3000038 0.0599	1 3000029 0.0601	1 3000031 0.0605	1 3000036 0.0614	1 3000026 0.0976	1 3000025 0.1093
_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 7007980 0.0942	1 7007146 0.1212	1 7013797 0.1301	1 7005034 0.1524
_refine_ls_wr_factor_obs-	0.001	1	1.00	1	1 7007980 0.0986	1 7013797 0.1300	1 7005034 0.1715	1 7007146 0.1906
_refine_ls_wr_factor_ref	0.003	1	1.00	1	1 3000037 0.0208	1 3000039 0.0367	1 3000034 0.0427	1 3000035 0.0456	1 3000032 0.0466	1 3000030 0.0480	1 3000028 0.0502	1 3000033 0.0517	1 3000027 0.0581	1 3000038 0.0607	1 3000029 0.0611	1 3000031 0.0614	1 3000036 0.0616	1 3000026 0.1036	1 3000025 0.1116
_refine_method	0.001	1	1.00	1	4 2108696 generated from Wien2k code
_refine_p_factor	0.000	1	1.00	1	2 7009401 where P=(Fo&^2&0+2Fc&^2&0)/3
_refine_qcr_psi_constraint	0.001	1	1.00	1	5 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 7706910 I>3.0\s(I)
_refine_rp_factor	0.000	1	1.00	1	1 1502139 0.0571
_refine_specail_details	0.000	1	1.00	1	1 7006892 {text}
_refine_special_conditions	0.000	1	1.00	1	1 4072589 {text}
_refine_special_deatils	0.000	1	1.00	1	1 4066553 {text}
_refine_special_detail	0.000	1	1.00	1	2 1517282 {text}
_refine_special_details	0.016	1	1.00	1	67 1000020 {text}	8 3500043 {line}
_refine_special_details;	0.000	1	1.00	1	1 4309475 {text}
_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	0.001	1	1.00	1	6 1561959 {text}
_refinement_detail	0.001	1	1.00	1	6 7018958 {text}
_refinement_special_details	0.004	1	1.00	1	13 4082143 {text}	6 1513723 {line}
_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 4070474 2465	1 4070475 3229	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}
_refln.status	0.000	731	731.00	731	731 2108428 o
_refln_F_calc	0.008	45	3885.57	21157	143766 1501615 {0 - 1420}
_refln_F_meas	0.007	45	3037.65	20526	94167 1501615 {-6.91 - 1420}
_refln_F_sigma	0.004	114	4234.10	20526	88916 1501615 {0 - 137.91}
_refln_F_squared_calc	0.309	6	3451.19	53580	5028378 1101016 {0 - 1.16166e+11}
_refln_F_squared_meas	1.120	6	24274.65	546438	1 7127478 {text}	84 7127478 {word}	128339989 1101016 {-267511 - 1.16166e+11}
_refln_F_squared_sigma	0.977	6	26909.76	546438	1 7127478 {text}	79 4089644 {word}	124107729 1501653 {-1.5 - 4.80997e+07}
_refln_d_spacing	0.110	6	711.47	9025	370676 1101016 {0.21888 - 51.8852}
_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	1.149	6	23715.85	546438	1 7127478 {text}	79 7127478 {word}	128658403 1101016 {-97 - 266834}
_refln_index_k	1.149	6	23715.85	546438	1 7127478 {text}	72 7127478 {word}	128658410 1101016 {-69 - 15847}
_refln_index_l	1.149	6	23715.85	546438	1 7127478 {text}	69 7127478 {word}	128658413 1101016 {-167 - 15847}
_refln_index_m_1	0.007	44	12455.52	53580	411032 1559957 {-17 - 7}
_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	0.003	199	6429.77	30200	83587 1501470 {0 - 264411}
_refln_intensity_meas	0.003	122	6385.85	30200	83016 1501470 {-1515.3 - 334571}
_refln_intensity_sigma	0.003	199	6907.83	30200	82894 1501470 {0.4 - 27725.1}
_refln_mult	0.005	11	7234.18	38335	152336 1546048 2	2781 1546048 8	2121 1546048 4	1301 4003656 6	293 4128798 48	249 4003656 24	46 4003656 12	25 4345406 16
_refln_observed_status	0.308	6	3589.92	53580	4548248 1101016 o	657969 1501470 <	6676 4003136 180.0	6642 4003136 0.0	155 1553304 l	59 1542882 x
_refln_phase_calc	0.086	11	872.08	24326	353192 1101016 {-180 - 360}
_refln_refinement_weight	0.005	170	2518.55	8748	55408 1553304 {0 - 307.4}
_refln_scale_group_code	0.273	627	27645.10	378637	35271 1548350 {word}	35654556 1513249 {-4 - 925}
_refln_sint/lambda	0.004	8038	22494.39	45645	404899 2108622 {0.01831 - 1.3204}
_refln_xd_refine_code	0.001	8038	16993.25	25152	65260 2108622 0	2626 2108622 -4	68 2108622 -6	19 2108622 -2
_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	18.190	1	1.00	1	1 4024627 {word}	85892 1100919 {0 - 647}
_reflns_Friedel_fraction_full	3.561	1	1.00	1	1 1560526 {text}	16814 1508696 {0 - 1.161}
_reflns_Friedel_fraction_max	3.561	1	1.00	1	16814 1508696 {0 - 1.103}
_reflns_d_resolution_high	0.336	1	1.00	1	1588 1100139 {0.219 - 9999}
_reflns_d_resolution_low	0.320	1	1.00	1	1509 1100139 {0 - 51.885}
_reflns_d_spacing_max	0.000	1	1.00	1	1 4335253 11.856631
_reflns_d_spacing_min	0.000	1	1.00	1	1 4335253 1.089737
_reflns_friedel_fraction	0.001	1	1.00	1	3 1520745 {text}	2 1546102 {word}
_reflns_friedel_fraction_full	0.227	1	1.00	1	1071 1519405 {0 - 1.004}
_reflns_friedel_fraction_max	0.227	1	1.00	1	1071 1519405 {0 - 1.006}
_reflns_friedl_coverage	0.004	1	1.00	1	1 7012669 0.8651	1 7012821 0.9345	1 7011817 0.9228	1 7702581 0.9202	1 4319513 0.9131	1 7702582 0.9024	1 7113885 0.8976	1 7012663 0.8941	1 4317461 0.8912	1 7012668 0.8755	1 7113883 0.7584	1 4319512 0.8572	1 7012666 0.8398	1 7012664 0.8331	1 7012661 0.8330	1 7011818 0.8250	1 7012662 0.8240	1 7113884 0.8231	1 7012820 0.8045	1 7702571 0.7728
_reflns_limit_h_max	1.930	1	1.00	1	9115 1000001 {-2 - 103}
_reflns_limit_h_min	1.930	1	1.00	1	9115 1000001 {-78 - 24}
_reflns_limit_k_max	1.930	1	1.00	1	9115 1000001 {-7 - 99}
_reflns_limit_k_min	1.930	1	1.00	1	9115 1000001 {-72 - 12}
_reflns_limit_l_max	1.930	1	1.00	1	9115 1000001 {-10 - 174}
_reflns_limit_l_min	1.930	1	1.00	1	9115 1000001 {-92 - 37}
_reflns_ls_number_total	0.000	1	1.00	1	1 4338393 27373
_reflns_number_all	0.003	1	1.00	1	1 7013827 14741	1 7013828 15419	1 7128162 1606	1 4085610 2292	1 4085611 2651	1 7052438 2924	1 8101748 3392	1 8101778 5451	1 4310772 6740	1 4310773 7100	1 7052436 7731	1 7151190 7805	1 1561134 8251
_reflns_number_gt	80.346	1	1.00	1	6 2007413 {line}	6 4321519 {word}	379384 1000000 {0 - 206248}
_reflns_number_obs	0.003	1	1.00	1	2 4319367 5571	1 7115248 10797	1 7203935 2320	1 4116908 3179	1 4313949 4199	1 7204127 4662	1 7702343 5555	1 4319214 8702	1 4319217 8727	1 4319218 9546	1 4319219 9661
_reflns_number_observed	3.414	1	1.00	1	8 2004226 {line}	5 2001239 {word}	16108 1004003 {0 - 613697}
_reflns_number_total	83.913	1	1.00	1	29 2003508 {line}	16 2001199 {word}	396195 1000000 {0 - 273344}
_reflns_number_unique	0.001	1	1.00	1	1 7110706 1158	1 4002072 1828	1 8102964 248	1 4317826 2827	1 4311402 6555
_reflns_numbyb_gt	0.000	1	1.00	1	1 4332948 125
_reflns_numbyb_total	0.000	1	1.00	1	1 4332948 127
_reflns_observed_criteria	0.000	1	1.00	1	1 7051317 >1.5\s(I)
_reflns_observed_criterion	3.414	1	1.00	1	4 2001543 {text}	739 1100914 {line}	15041 1004003 {word}	338 1507291 {0 - 5}
_reflns_observed_expression	0.000	1	1.00	1	1 7125507 >2.0sigma(I)
_reflns_odcompleteness_completeness	3.107	1	1.00	1	1 7112665 {line}	14669 1502284 {13.16 - 100}
_reflns_odcompleteness_iscentric	3.106	1	1.00	1	14644 1502284 1	21 1507867 0	1 7112665  1
_reflns_odcompleteness_theta	3.107	1	1.00	1	1 7112665 {line}	14670 1502284 {10.18 - 86.18}
_reflns_scale_group_code	0.024	1	12.25	578	921 1548350 {word}	475 1502189 {1 - 111}
_reflns_scale_meas_F	0.033	1	1.01	3	160 1502189 {0.085617 - 13.2974}
_reflns_scale_meas_intensity	0.001	52	184.14	578	1289 1548348 {203.633 - 1425.93}
_reflns_shell_number_unique_all	0.007	1	1.00	1	34 1549798 {1770 - 20716}
_reflns_special_details	0.014	1	1.00	1	65 3500018 {text}
_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	80.305	1	1.00	1	8 1540706 {text}	94142 1100107 {line}	285043 1000000 {word}	11 2002953 {0 - 5016}
_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 {text}
_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 {text}
_restr_U_iso_atom_site_label	0.003	1	13.40	94	201 1558258 {word}
_restr_U_iso_weight_param	0.003	1	13.40	94	105 1558258 0.0100	29 1560374 0.0020	18 1560303 0.1000	14 7059674 0.0050	11 1560374 0.0010	10 1560374 0.2000	6 1560303 0.0030	6 1560303 0.0300	2 7705528 0.0200
_restr_U_rigid_U_parallel	0.003	1	23.23	180	302 1560303 {0.0143 - 0.24}
_restr_U_rigid_atom_site_label_1	0.003	1	23.23	180	302 1560303 {word}
_restr_U_rigid_atom_site_label_2	0.003	1	23.23	180	302 1560303 {word}
_restr_U_rigid_diff	0.003	1	23.23	180	302 1560303 {-0.0288 - 0.0206}
_restr_U_rigid_target_weight_param	0.003	1	23.23	180	249 1560303 0.0100	17 7706339 0.0030	16 7706339 0.0060	11 7059589 0.0010	9 7240173 0.0020
_restr_U_similar_atom_site_label_1	0.003	1	27.69	108	360 1560269 {word}
_restr_U_similar_atom_site_label_2	0.003	1	27.69	108	360 1560269 {word}
_restr_U_similar_weight_param	0.003	1	27.69	108	159 1560303 0.0400	115 1560269 0.0100	50 7705140 0.0800	17 7706339 0.0030	17 7240173 0.0200	2 7240175 0.0010
_restr_angle_atom_site_label_1	0.026	1	12.33	114	1529 1548348 {word}
_restr_angle_atom_site_label_2	0.026	1	12.33	114	1529 1548348 {word}
_restr_angle_atom_site_label_3	0.026	1	12.33	114	1529 1548348 {word}
_restr_angle_diff	0.000	2	4.50	7	1 4515367 -0.1132	1 4515367 -0.7150	1 4515367 -1.0938	1 4515367 -1.4040	1 4515367 -1.4367	1 4515367 -1.4567	1 4515367 -3.6939	1 7240175 -4.7394	1 7240175 -7.6007
_restr_angle_site_symmetry_1	0.003	1	3.67	11	9 4515367 1	7 7040395 3_555	6 7040395 2_555	6 7229210 2_577	4 7040395 16_455	4 7040395 4_555	3 4513662 2_6555	3 1561505 5_566	3 7045623 6_556	2 7040395 11_555	2 1551668 1_555	2 7040395 9_555	1 7057830 2_465	1 4132051 2_665	1 1559807 3_665	1 7057829 4_575
_restr_angle_site_symmetry_2	0.001	1	2.67	7	9 4515367 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	3.58	13	120 1551668 {word}	9 4515367 {1 - 1}
_restr_angle_target	0.026	1	12.33	114	1529 1548348 {56.25 - 180}
_restr_angle_target_weight_param	0.026	1	12.33	114	1212 1549947 0.01	94 1548348 0.5	92 1561231 0.1	44 2107629 1	36 2021792 0.05	16 7242318 1.5	14 4516480 0.2	9 4515367 1.1459	7 2108616 0.02	3 2243601 0.001	2 1551668 0.04
_restr_chirality_atom_site_label_1	0.001	1	7.00	16	35 4038760 {word}
_restr_chirality_atom_site_label_2	0.001	1	7.00	16	35 4038760 {word}
_restr_chirality_atom_site_label_3	0.001	1	7.00	16	35 4038760 {word}
_restr_chirality_atom_site_label_4	0.001	1	7.00	16	35 4038760 {word}
_restr_chirality_diff	0.001	1	7.00	16	8 4038760 0.0001	4 4038761 -0.0001	4 4038761 -0.0000	3 4038760 0.0000	3 4038760 0.0002	1 4517678 -0.0017	1 4517678 -0.0045	1 7705140 -0.1468	1 7705140 -0.2238	1 4038760 -0.0006	1 4038761 -0.0003	1 4038761 -0.0002	1 4517678 0.0004	1 4038760 0.0005	1 4038760 0.0008	1 7705140 0.0136	1 7705140 0.0442	1 7705140 0.2628
_restr_chirality_site_symmetry_1	0.001	1	7.00	16	35 4038760 1
_restr_chirality_site_symmetry_2	0.001	1	7.00	16	35 4038760 1
_restr_chirality_site_symmetry_3	0.001	1	7.00	16	35 4038760 1
_restr_chirality_site_symmetry_4	0.001	1	7.00	16	35 4038760 1
_restr_chirality_volume_target	0.001	1	7.00	16	35 4038760 0.0000
_restr_chirality_weight_param	0.001	1	7.00	16	29 4038760 0.0020	5 7705140 0.1000	1 7060228 0.0010
_restr_distance_atom_site_label_1	0.078	1	8.31	78	3048 1517022 {word}
_restr_distance_atom_site_label_2	0.078	1	8.31	78	3048 1517022 {word}
_restr_distance_atom_site_symmetry_2	0.000	4	4.00	4	4 1551668 1_555
_restr_distance_details	0.003	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 7036857 SHELXL DANG	1 7038290 generAted by SHELX DFIX	1 7035536 generated by SHELXL EXYZ
_restr_distance_diff	0.025	1	5.47	40	651 1517022 {-1.3857 - 2.5}
_restr_distance_site_symmetry_1	0.001	1	1.43	3	3 1561505 5_566	2 7057829 4_575	1 7045624 16_655	1 4344956 1_565	1 1543782 2_655	1 2021792 3_755	1 7045622 3_766
_restr_distance_site_symmetry_2	0.031	1	5.14	40	245 1517022 {word}	516 1517022 {1 - 1}
_restr_distance_target	0.078	1	8.31	78	3 7029950 {word}	3045 1517022 {-999 - 3.4}
_restr_distance_target_weight_param	0.077	1	8.32	78	3 7029950 {word}	3032 1517022 {0 - 1.54}
_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	7.50	33	90 1560261 {word}
_restr_equal_angle_atom_site_label_2	0.003	2	7.50	33	90 1560261 {word}
_restr_equal_angle_atom_site_label_3	0.003	2	7.50	33	90 1560261 {word}
_restr_equal_angle_class_class_id	0.003	2	7.50	33	40 1560261 1	33 7036084 15	12 7057828 0	3 4003641 4	2 4002450 2
_restr_equal_angle_class_target_weight_param	0.003	2	7.50	33	77 4002450 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 2_465	3 7057828 4_565
_restr_equal_distance_atom_site_label_1	0.018	2	17.95	294	1540 1517023 {word}	4 7029950 {0.01 - 0.01}
_restr_equal_distance_atom_site_label_2	0.018	2	17.95	294	1540 1517023 {word}	4 7029950 {0.01 - 0.01}
_restr_equal_distance_class_average	0.010	1	7.89	147	363 1517023 {0.9244 - 3.1755}
_restr_equal_distance_class_class_id	0.018	1	9.87	147	829 1517023 {1 - 147}
_restr_equal_distance_class_details	0.000	1	1.50	2	1 7035536 generated by SHELXL SADI	1 7036857 refined bonding Cl-O distance	1 7036857 refined non-bonding O-O distance
_restr_equal_distance_class_diff_max	0.010	1	7.89	147	363 1517023 {0 - 0.4091}
_restr_equal_distance_class_esd	0.010	1	7.89	147	363 1517023 {0 - 0.4091}
_restr_equal_distance_class_id	0.010	2	22.19	294	1043 1517023 {1 - 147}
_restr_equal_distance_class_target_weight_param	0.018	1	9.94	147	291 2021964 0.001	153 4038760 0.0020	105 4088137 0.01	100 1517023 0.0200	52 7044419 0.0400	40 1517023 0.0100	34 4088548 0.005	20 7229210 0.008	12 4088548 0.003	8 7059673 0.0010	5 4119732 0.0050	2 7035536 0.02	1 4038760 0.0002	1 4038760 0.0040	1 7036857 0.04
_restr_equal_distance_details	0.000	1	1.50	2	1 7057659 {text}	2 7035536 {line}
_restr_equal_distance_site_symmetry_1	0.000	6	6.00	6	6 7057659 1_555
_restr_equal_distance_site_symmetry_2	0.011	1	20.55	294	1016 1517023 1	4 7057659 1_555	4 7700431 6_553	2 7040395 11_455	2 7040395 12_555	2 7040395 15_555	2 7040395 16_455	2 7700431 1_455	2 7057659 2_555	2 7040395 2_565	2 7229210 2_577	2 7040395 5_555	2 7045624 5_666	2 7040395 6_565	1 7154286 3_656	1 7700431 6_453
_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}
_restr_parameter_class_class_id	0.001	1	3.40	6	5 1561480 1	3 7028752 2	3 7028752 3	2 7028752 4	2 7028752 5	2 7028752 6
_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 4	2 7036855 5	2 7036855 6
_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 1561480 1.000000	1 1561481 1.500000
_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 1	5 1561480 2	5 1561480 3	5 1561480 4	4 1561481 5	3 7028752 6	2 7028752 10	2 7028752 11	2 7028752 12	2 7028752 7	2 7028752 8	2 7028752 9
_restr_rigid_body_atom_site_label	0.000	25	25.00	25	2 7109553 C3	2 7109553 C4	2 7109553 O2	2 7109553 O1	2 7109553 H3A	2 7109553 H4A	2 7109553 H5A	1 7109553 O3	1 7109553 C1	1 7109553 N4	1 7109553 N3	1 7109553 N2	1 7109553 N1	1 7109553 H3wb	1 7109553 H3wa	1 7109553 C6	1 7109553 C5	1 7109553 C2
_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	0.003	2	117.50	768	1410 1559798 {word}
_restr_rigu_atom_site_label_2	0.003	2	117.50	768	1410 1559798 {word}
_restr_rigu_target_weight_param	0.003	2	117.50	768	794 4038760 0.001000	400 4038760 0.002000	118 4038760 0.000200	62 1559798 0.004000	36 7705546 0.010000
_restr_rigu_u13_diff	0.003	2	117.50	768	1410 1559798 {-0.100979 - 0.041564}
_restr_rigu_u23_diff	0.003	2	117.50	768	1410 1559798 {-0.06737 - 0.039118}
_restr_rigu_u33_diff	0.003	2	117.50	768	1410 1559798 {-0.025595 - 0.03249}
_restr_special_details	0.001	1	1.00	1	4 7028752 {text}
_restr_torsion_angle_target	0.003	2	6.62	25	62 1561505 0	19 1561505 180	2 7221149 114	2 7221149 123	1 7221149 -180
_restr_torsion_atom_site_label_1	0.003	2	6.62	25	86 1561505 {word}
_restr_torsion_atom_site_label_2	0.003	2	6.62	25	86 1561505 {word}
_restr_torsion_atom_site_label_3	0.003	2	6.62	25	86 1561505 {word}
_restr_torsion_atom_site_label_4	0.003	2	6.62	25	86 1561505 {word}
_restr_torsion_site_symmetry_1	0.000	1	2.00	3	1 4344945 2_665	1 4344945 3_555	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 2_655	1 4344945 3_565
_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 2_655	1 4344945 2_665	1 4344945 3_555	1 4344945 3_565	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 2_665	1 4344945 3_555	1 4344945 3_665	1 2021793 5_675
_restr_torsion_weight_param	0.003	2	6.62	25	82 1561505 0.01	4 7221149 0.05
_restr_u_iso_atom_site_label	0.013	1	12.69	79	774 1517023 {word}
_restr_u_iso_weight_param	0.013	1	12.88	79	371 4125161 0.0100	118 4087932 0.0200	87 4088452 0.1000	40 1550725 0.0050	39 1550763 0.0020	30 4348970 0.0010	21 4083866 0.01	18 4342018 0.2000	17 1517023 0.0500	12 7028752 0.02	8 4336250 0.0250	6 4083866 0.03	4 4125161 0.0400	1 7056599 0.0030	1 7702111 0.0040
_restr_u_rigid_atom_site_label_1	0.007	1	14.46	76	506 1549782 {word}
_restr_u_rigid_atom_site_label_2	0.007	1	14.46	76	506 1549782 {word}
_restr_u_rigid_details	0.000	12	21.00	30	42 7028752 SHELXL DELU
_restr_u_rigid_diff	0.007	1	14.46	76	506 1549782 {-0.068 - 0.4005}
_restr_u_rigid_target_weight_param	0.007	1	14.46	76	315 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 4121613 0.0020	2 7702111 0.0040
_restr_u_rigid_u_parallel	0.007	1	14.46	76	506 1549782 {-0.1226 - 0.4242}
_restr_u_similar_atom_site_label_1	0.008	1	7.97	29	311 1516109 {word}
_restr_u_similar_atom_site_label_2	0.008	1	7.97	29	311 1516109 {word}
_restr_u_similar_atom_site_label_3	0.000	4	4.00	4	1 7022014 C15	1 7022014 C21	1 7022014 C3	1 7022014 C9
_restr_u_similar_atom_site_label_4	0.000	4	4.00	4	1 7022014 C10	1 7022014 C16	1 7022014 C22	1 7022014 C4
_restr_u_similar_atom_site_label_5	0.000	4	4.00	4	1 7022014 C11	1 7022014 C17	1 7022014 C23	1 7022014 C5
_restr_u_similar_atom_site_label_6	0.000	3	3.00	3	1 7022014 C12	1 7022014 C18	1 7022014 C24
_restr_u_similar_weight_param	0.008	1	8.08	29	117 1517023 0.0400	70 7038087 0.0200	65 1516109 0.0100	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
_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
_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	0.003	1	1.00	1	1 4518171 0.26	1 4518170 0.37	1 4502991 0.39	1 4502992 0.51	1 4502989 0.54	1 4502990 0.87	1 7234840 1.05	1 7041189 1.56	1 7234838 1.65	1 7234837 1.74	1 7234836 1.81	1 7234839 1.91	1 7234841 1.93	1 7234835 2.06	1 1551036 3.32
_rinta01_alert_3_c	0.000	1	1.00	1	1 1508136 {text}
_rwg_local_checkcif_report	0.001	1	1.00	1	3 4349785 {text}
_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
_shel_hkl_file	0.000	1	1.00	1	1 1551333 {text}
_shelx1_res_file	0.000	1	1.00	1	1 4511813 {text}
_shelx_estimated_absorpt_t_max	11.773	1	1.00	1	11 1546859 {line}	12 1551205 {word}	55568 1508696 {0 - 144.245}
_shelx_estimated_absorpt_t_min	11.773	1	1.00	1	11 1546859 {line}	12 4340895 {word}	55571 1508696 {0 - 23.84}
_shelx_f_calc_maximum	0.016	1	1.00	1	77 1508396 {61.17 - 2691.59}
_shelx_f_squared_multiplier	0.029	1	1.00	1	133 1508396 1.000	3 3000203 1	1 4072869 100.000
_shelx_fab_checksum	1.572	1	1.00	1	7 4125625 {line}	7416 1513351 {1 - 99979}
_shelx_fab_file	1.742	1	1.00	1	8226 1513351 {text}	1 7126791 {-28 - -28}
_shelx_fcf_file	0.002	1	1.00	1	10 4037494 {text}
_shelx_hkl_checksum	8.836	1	1.00	1	2 4089283 {text}	64 1544824 {line}	41660 1508696 {0 - 878232}
_shelx_hkl_file	8.850	1	1.00	1	41783 1508696 {text}	8 2020817 {word}	1 7707002 {0 - 0}
_shelx_hkl_file_presqueezed	0.000	1	1.00	1	2 7035408 {text}
_shelx_ins_file	0.000	1	1.00	1	2 7031791 {text}
_shelx_original_hkl_file	0.003	1	1.00	1	12 7031694 {text}
_shelx_refln_list_code	0.016	1	1.00	1	75 1508396 4	1 4342998 6
_shelx_res_checksum	17.363	1	1.00	1	20 2019848 {text}	5 4089444 {line}	81964 1508696 {1 - 99998}
_shelx_res_file	17.414	1	1.00	1	82222 1508696 {text}	6 2020817 {word}
_shelx_res_file_2n	0.000	1	1.00	1	1 4033928 {text}
_shelx_res_file_md5	0.001	1	1.00	1	1 4119192 4176293f1cd3a2bc37f381d093bce8d3	1 4119194 5750e4aacec650335c09092f42a2211c	1 7108758 a96b61e39cd56ae4bf144b7c9c8f6f13	1 7218613 bf06eadec392d8bcef26fcb903049ecb	1 4333620 f60ddea27637b9d9703ff1df429e7aad
_shelx_shelxl_version_number	11.580	1	1.00	1	2 2311792 {line}	54672 1518013 {word}	7 1544761 {97 - 20183}
_shelx_space_group_comment	18.554	1	1.00	1	87612 1508696 {text}	1 1546102 {word}
_shelx_title	0.014	1	1.00	1	64 1508396 {line}
_shelxl-olex2_refinement_description	0.000	1	1.00	1	1 7021919 {text}
_shelxl_hkl	0.000	1	1.00	1	1 7236466 {text}
_shelxl_hkl_file	0.063	1	1.00	1	297 1516609 {text}
_shelxl_refinement_description	0.000	1	1.00	1	1 7021918 {text}
_shelxl_res_file	0.065	1	1.00	1	306 1516609 {text}
_shelxl_version_number	5.600	1	1.00	1	1 1540381 {text}	24894 1508696 {word}	1546 1542456 {2.012e-06 - 2014}
_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 {text}
_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
_smmetry_cell_setting	0.000	1	1.00	1	1 7110079 trigonal
_smtbx_masks_special_details	0.056	1	1.00	1	261 1513724 {text}	5 7034397 {line}
_smtbx_masks_void_average_x	0.562	1	4.93	429	13064 1503625 {-0.999 - 1}
_smtbx_masks_void_average_y	0.562	1	4.93	429	13064 1503625 {-0.999 - 1}
_smtbx_masks_void_average_z	0.562	1	4.93	429	13064 1503625 {-1 - 1}
_smtbx_masks_void_content	0.091	1	2.49	17	4 7046200 {text}	770 1549502 {line}	292 1546100 {word}
_smtbx_masks_void_count_electrons	0.562	1	4.93	429	13064 1503625 {-14.6 - 68478.9}
_smtbx_masks_void_nr	0.562	1	4.93	429	13064 1503625 {1 - 429}
_smtbx_masks_void_probe_radius	0.065	1	1.00	1	286 1550823 1.2	4 4134821 0.2	3 1558079 0.3	2 4134697 0.1	2 1558080 0.5	2 4038761 0.6	2 7047524 1.0	2 7127410 1.1	2 7123659 1.5	1 7123723 0.9	1 7122897 1.227	1 7704445 1.24
_smtbx_masks_void_truncation_radius	0.065	1	1.00	1	297 1550823 1.2	3 4134821 0.2	2 7126706 0.8	2 7127410 1.1	1 4134824 0.1	1 7123723 1.0	1 7705850 1.3	1 7123659 1.5
_smtbx_masks_void_volume	0.562	1	4.93	429	13064 1503625 {0 - 398145}
_solution_special_details	0.001	1	1.00	1	4 3000203 {text}
_solved_by	0.008	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 {text}
_solvent_exptl_crystal_recrystallization_method	0.094	1	1.00	1	146 1543372 {line}	296 1543194 {word}
_solvent_mask_void_average_x	0.000	1	2.50	4	2 1560620 0.250	1 1560619 -0.058	1 1560620 -0.250	1 1560620 0.750
_solvent_mask_void_average_y	0.000	1	2.50	4	2 1560620 0.250	2 1560620 0.750	1 1560619 -0.152
_solvent_mask_void_average_z	0.000	1	2.50	4	1 1560619 -0.238	1 1560620 -0.544	1 1560620 -0.661	1 1560620 -0.718	1 1560620 -0.948
_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 2	1 1560620 3	1 1560620 4
_solvent_mask_void_volume	0.000	1	2.50	4	2 1560620 227.2	2 1560620 833.3	1 1560619 2787.8
_space_group	0.005	1	1.00	1	5 7232978 P21/c	4 7232977 Pnma	3 7231803 C1c1	3 7231798 P4nc	3 7231800 Pnnm	2 7231799 P-1	2 7231805 Pmc21	1 7231797 P1121	1 7239987 P12/m1
_space_group.IT_number	0.036	1	1.00	1	168 1502888 {1 - 176}
_space_group.centring_type	0.091	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 {text}
_space_group_IT_number	98.787	1	1.00	1	466474 1000000 {1 - 230}
_space_group_crystal_system	22.168	1	1.00	1	52417 1000003 monoclinic	28269 1004005 triclinic	16561 1000031 orthorhombic	2820 1010312 tetragonal	2487 1010267 trigonal	1178 1000028 cubic	937 1100919 hexagonal	6 1551317 rhombohedral	1 4037824 Orthorhombic'	1 1548414 Rombohedral	1 7125639 Triclinic'
_space_group_name_H-M_alt	26.765	1	1.00	1	126352 1000003 {line}	33 1548138 {word}
_space_group_name_Hall	26.801	1	1.00	1	126542 1000003 {line}	11 4105758 {word}
_space_group_name_h-m	0.005	1	1.00	1	9 7126474 P41212	4 2108697 P -1	2 2108696 P 1	1 4003009  	I a -3 d	1 7702880 A b m 2	1 1561171 C 2/c	1 4002908 I -43m	1 4088982 P 21/c	1 4002907 P 64	1 4003579 P b c a	1 1561170 P m n a
_space_group_ssg_IT_number	0.000	1	1.00	1	1 2101146 64.3
_space_group_ssg_name	0.050	1	1.00	1	3 2102944 {line}	234 1101062 {word}
_space_group_ssg_name_IT	0.000	1	1.00	1	1 2101146 A b m a (\a 0 1) 0 0 0	1 2104389 P 21/m (0 \b 0) s 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	2.847	1	7.07	192	95101 1000003 {1 - 192}
_space_group_symop_operation_xyz	23.098	1	6.70	192	567867 1000003 {line}	163429 1000020 {word}
_space_group_symop_ssg_id	0.057	2	11.77	36	3179 1101062 {1 - 36}
_space_group_symop_ssg_operation_algebraic	0.057	2	11.77	36	3179 1101062 {word}
_space_grpup_name_hall	0.001	1	1.00	1	1 1540018 -C 2yc	1 1540020 -P 2ac 2n	1 1540019 -c 2yc
_squeeze	0.000	1	1.00	1	1 7117286 {text}
_squeeze_void_nr	0.000	1	1.00	1	1 7024644 1
_structure_special_details	0.001	1	1.00	1	5 7041760 {text}
_submission_special_instructions	0.000	1	1.00	1	1 7059624 No special instructions were received
_summetry_space_group_name_hall	0.000	1	1.00	1	1 4089549 -P 2ybc
_sydney_internal_check_and_archive_date	0.002	1	1.00	1	3 4038891 2019-05-23	1 1558359 2019-02-27	1 1558360 2019-03-05	1 1558358 2019-03-11	1 1558874 2020-01-22	1 1558873 2020-01-30
_sydney_internal_check_user	0.002	1	1.00	1	8 1558358 wlew0588
_sydney_internal_client_code	0.002	1	1.00	1	3 1558358 SNB	3 4038891 mkr	2 1558873 xwu
_sydney_internal_client_email	0.002	1	1.00	1	3 4038891 mkor7275@uni.sydney.edu.au	3 1558358 stuart.berry@sydney.edu.au	2 1558873 xiwu7916@chem.usyd.edu.au
_sydney_internal_client_name	0.002	1	1.00	1	3 4038891 Marat Korsik	3 1558358 Stuart Berry	2 1558873 Xin Wu
_sydney_internal_collection_date	0.002	1	1.00	1	2 1558358 2019-02-25	1 4038893 2018-05-07	1 4038891 2018-08-01	1 1558359 2019-02-21	1 4038892 2019-05-03	1 1558874 2020-01-21	1 1558873 2020-01-24
_sydney_internal_collection_user	0.002	1	1.00	1	7 1558358 wlew0588	1 4038891 petert
_sydney_internal_process_date	0.002	1	1.00	1	1 1558359 2019-02-25	1 1558360 2019-02-26	1 1558358 2019-03-06	1 4038892 2019-05-06	1 4038893 2019-05-22	1 4038891 2019-05-23	1 1558874 2020-01-22	1 1558873 2020-01-28
_sydney_internal_process_user	0.002	1	1.00	1	8 1558358 wlew0588
_sydney_internal_refine_date	0.002	1	1.00	1	1 1558359 2019-02-26	1 1558360 2019-03-05	1 1558358 2019-03-11	1 4038892 2019-05-07	1 4038893 2019-05-22	1 4038891 2019-05-23	1 1558874 2020-01-22	1 1558873 2020-01-28
_sydney_internal_refine_user	0.002	1	1.00	1	8 1558358 wlew0588
_sydney_internal_solution_date	0.002	1	1.00	1	1 1558359 2019-02-25	1 1558360 2019-03-01	1 1558358 2019-03-11	1 4038892 2019-05-07	1 4038893 2019-05-22	1 4038891 2019-05-23	1 1558874 2020-01-22	1 1558873 2020-01-28
_sydney_internal_solution_user	0.002	1	1.00	1	8 1558358 wlew0588
_sydney_internal_submission_code	0.002	1	1.00	1	1 1558358 kaj19_s1741_2	1 1558359 kaj19_s1742	1 1558360 kaj19_s1746	1 4038893 mht18_s1612	1 4038891 mht18pt5_s1649	1 4038892 mht19_s1787	1 1558873 pag20_s1972	1 1558874 pag20_s1973
_sydney_internal_submission_date	0.002	1	1.00	1	2 1558358 2019-02-15	1 4038891 2015-07-30	1 4038893 2017-11-28	1 1558359 2019-02-14	1 4038892 2019-05-01	1 1558874 2020-01-13	1 1558873 2020-01-14
_sydney_internal_submission_number	0.002	1	1.00	1	1 4038893 s1612	1 4038891 s1649	1 1558358 s1741	1 1558359 s1742	1 1558360 s1746	1 4038892 s1787	1 1558873 s1972	1 1558874 s1973
_sydney_internal_supervisor_code	0.002	1	1.00	1	3 1558358 kaj	3 4038891 mht	2 1558873 pag
_sydney_internal_supervisor_name	0.002	1	1.00	1	3 1558358 Kate Jolliffe	3 4038891 Matt Todd	2 1558873 Phil Gale
_symmetrt_space_group_name_hall	0.000	1	1.00	1	1 4087372 -P 2ybc
_symmetry_Int_Tables_number	9.406	1	1.00	1	44416 1000002 {1 - 230}
_symmetry_Int_tables_number	0.003	1	1.00	1	14 4100921 225
_symmetry__symmetry_cell_setting	0.000	1	1.00	1	1 4508847 Monoclinic
_symmetry_cell_setting	66.659	1	1.00	1	46 1504358 {line}	314691 1000000 {word}	28 1506535 {-1 - 14}
_symmetry_equiv_id	0.000	4	4.00	4	1 4101711 1	1 4101711 2	1 4101711 3	1 4101711 4
_symmetry_equiv_pos_as_xyz	76.016	1	10.85	192	1535991 1000000 {line}	2359298 1000001 {word}
_symmetry_equiv_pos_site_id	3.488	1	11.20	192	184438 1000023 {-324 - 324}
_symmetry_hall_group_name_h-m	0.001	1	1.00	1	1 7237443 -I22	1 7225441 -P 1	1 7227075 -P 2ybc	1 1554877 -P2ybc	1 7117278 P 2yb
_symmetry_inl_tables_number	0.000	1	1.00	1	1 1551416 14	1 1551368 190
_symmetry_int_tables_number	0.002	1	1.00	1	6 4060012 2	2 4000446 55	1 4100741 61	1 4100980 62
_symmetry_point_group_name_h-m	0.000	1	1.00	1	1 4503808 42
_symmetry_sapce_group_name_hall	0.000	1	1.00	1	1 7044280 -P 1
_symmetry_space_goup_name_hall	0.000	1	1.00	1	1 4037169 -p 2ac 2ab
_symmetry_space_group_it_number	0.000	1	1.00	1	1 7059039 14
_symmetry_space_group_name_H-M	90.809	1	1.00	1	428716 1000000 {line}	88 1100001 {word}
_symmetry_space_group_name_HALL	0.000	1	1.00	1	1 4100569 -P 1
_symmetry_space_group_name_Hall	88.524	1	1.00	1	417971 1000000 {line}	40 2013030 {word}
_symmetry_space_group_name_h-m	0.003	1	1.00	1	8 3000032 P 4/n m m :2	4 3000027 P 32 2 1	2 3000025 C m c a	1 3000030 R 3 2 :H
_symmetry_space_group_name_h-m_alt	0.014	1	1.00	1	1 2108330 {text}	65 1548511 {line}	1 4037083 {word}
_symmetry_space_group_name_h-m_hall	0.000	1	1.00	1	1 1553057 -P 2yn
_symmetry_space_group_name_hal	0.000	1	1.00	1	1 7229762 P 2ac 2ab	1 1551707 P21/c
_symmetry_space_group_name_hall	0.004	1	1.00	1	8 3000032 -P 4a 2a	4 3000027 P 32 2"	2 3000025 -C 2ac 2	2 4060599 -P 1	1 4100192 I -4 2bw	1 4300638 P 2c -2ac	1 3000030 R 3 2"
_symmetry_space_group_name_mrl	0.000	1	1.00	1	1 1532833 P2_12_12_1
_symmetry_space_group_number	0.001	1	1.00	1	2 2108696 1	2 2108697 2	1 1556102 19
_symmetry_space_hall_group_name	0.000	1	1.00	1	1 7226481 P 2c -2n
_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_alert_3_a	0.001	1	1.00	1	5 4120480 {text}
_thetm01_alert_3_a_compound_3	0.000	1	1.00	1	1 1554028 {text}
_thetm01_alert_3_b	0.001	1	1.00	1	4 4129763 {text}
_time_per_frame_seconds	0.008	1	1.00	1	13 4068684 10	8 4314407 20	8 7002668 25	4 4065647 30	3 4314405 15	2 4070475 35	1 4070473 40
_title	0.001	1	1.00	1	4 1549481 {text}
_total_number_of_frames	0.008	1	1.00	1	39 4065647 {750 - 5460}
_twin_dimensionality	0.001	1	1.00	1	4 4083865 triperiodic
_twin_formation_mechanism	0.001	1	1.00	1	4 4083865 gt
_twin_individual_id	0.502	1	2.09	6	2371 1529316 2	2370 1529316 1	128 1544071 3	69 1549655 4	16 1551903 5	12 2107629 6	1 7039485 platon_squeeze_details
_twin_individual_mass_fraction_refined	0.501	2	2.10	6	1 7039485 {text}	4961 1529316 {-17.8232 - 18.8232}
_twin_individual_twin_lattice_type	0.042	1	2.09	4	199 1543057 nmt	196 1543057 ref	15 4003409 mt_II	1 7116132 pmt
_twin_individual_twin_matrix_11	0.086	1	2.32	6	945 1543057 {-1.0198 - 1.0765}
_twin_individual_twin_matrix_12	0.086	1	2.32	6	945 1543057 {-2.0274 - 1.5313}
_twin_individual_twin_matrix_13	0.086	1	2.32	6	945 1543057 {-1.81 - 3}
_twin_individual_twin_matrix_21	0.086	1	2.32	6	945 1543057 {-1.5 - 3}
_twin_individual_twin_matrix_22	0.086	1	2.32	6	945 1543057 {-1.0063 - 1.0848}
_twin_individual_twin_matrix_23	0.086	1	2.32	6	945 1543057 {-1 - 1.0026}
_twin_individual_twin_matrix_31	0.086	1	2.32	6	945 1543057 {-1.5036 - 1.3875}
_twin_individual_twin_matrix_32	0.086	1	2.32	6	945 1543057 {-2 - 1.416}
_twin_individual_twin_matrix_33	0.086	1	2.32	6	945 1543057 {-1.0272 - 1.0488}
_twin_info	0.000	1	1.00	1	2 4132528 {text}
_twin_information	0.003	1	1.00	1	13 1546779 {text}
_twin_morphology	0.001	1	1.00	1	3 7035533 simple	1 4083865 contact
_twin_refln_F_squared_calc	0.001	1204	11969.83	24490	71819 1561655 {0 - 1.38898e+06}
_twin_refln_F_squared_meas	0.001	1204	11969.83	24490	71819 1561655 {-5274.62 - 941641}
_twin_refln_F_squared_sigma	0.001	1204	11969.83	24490	71819 1561655 {0.61 - 9198}
_twin_refln_datum_id	0.012	168	11947.69	148673	692966 1543782 {1 - 74521}
_twin_refln_f_squared_calc	0.011	168	11945.13	148673	621147 1543782 {0 - 7.46733e+06}
_twin_refln_f_squared_meas	0.011	168	11945.13	148673	621147 1543782 {-13255 - 1.30642e+07}
_twin_refln_f_squared_sigma	0.011	168	11945.13	148673	621147 1543782 {0 - 198638}
_twin_refln_include_status	0.012	168	11947.69	148673	493995 1543782 o	198971 1543782 <
_twin_refln_index_h	0.012	168	11947.69	148673	692966 1543782 {-75 - 75}
_twin_refln_index_k	0.012	168	11947.69	148673	692966 1543782 {-55 - 55}
_twin_refln_index_l	0.012	168	11947.69	148673	692966 1543782 {-43 - 43}
_twin_refln_index_m_1	0.001	953	8927.75	24490	15033 1551314 0	8246 1551314 -1	7867 1551314 1	1173 2020662 -3	1133 2020662 -2	714 2020662 2	657 2020662 -4	477 2020662 3	411 2020662 4
_twin_refln_individual_id	0.012	168	11947.69	148673	304805 1543782 1	264460 1543782 2	65300 2020662 3	44844 3000243 4	6822 7226833 5	6735 7226833 6
_twin_special_details	0.044	1	1.00	1	203 1543057 {text}	3 4033495 {line}
_undecafluorodiantimonate	0.000	1	1.00	1	1 4302502 {text}
_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	5 1555505 {text}
_verf_plat242_alert_2_a	0.000	1	1.00	1	1 7104974 {text}
_verf_plat306_alert_2_a	0.001	1	1.00	1	3 4314627 {text}
_verf_plat340_alert_3_b	0.000	1	1.00	1	1 1555505 {text}
_verf_plat413_alert_2_b	0.000	1	1.00	1	1 1555505 {text}
_verf_plat430_alert_2_a	0.000	1	1.00	1	1 4315672 {text}
_verf_plat430_alert_2_b	0.000	1	1.00	1	2 4315672 {text}
_verf_plat431_alert_2_a	0.000	1	1.00	1	1 7104974 {text}
_verf_plat601_alert_2_a	0.000	1	1.00	1	1 7104974 {text}
_verf_rfacr01_alert_3_a	0.000	1	1.00	1	1 4121359 {text}
_verf_rlat084_alert_3_a	0.000	1	1.00	1	1 4121359 {text}
_verf_rlat222_alert_3_a	0.000	1	1.00	1	1 4121359 {text}
_verf_rlat234_alert_3_a	0.000	1	1.00	1	1 4121359 {text}
_verf_rlatr241_alert_2_a	0.000	1	1.00	1	1 4121359 {text}
_verf_thetm01_alert_3_a	0.001	1	1.00	1	6 1555505 {text}
_vfr_plat_420	0.000	1	1.00	1	2 7022600 {text}
_vfr_plat_910	0.000	1	1.00	1	1 7022601 {text}
_vfr_plat_973	0.000	1	1.00	1	1 7022601 {text}
_vref_plat213_alert_2_a	0.000	1	1.00	1	1 7229212 {text}
_vrf	0.001	1	1.00	1	4 1515251 {text}
_vrf-plat029_7a	0.000	1	1.00	1	1 4031295 {text}
_vrf-plat434_serc051-r1-rf	0.000	1	1.00	1	1 4345970 {text}
_vrf_plat088_indole	0.000	1	1.00	1	1 3500112 {text}
_vrf_plat088_thiana	0.000	1	1.00	1	1 3500113 {text}
_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	0.027	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	0.003	1	1.00	1	4 4112006 13.0	2 4072050 8.0	1 4070965 11.900	1 7150374 13.3	1 7111230 13.5	1 7007642 7.9	1 7111229 7.95	1 4072051 8.3
_vrn_publ_code_meas_time_hour	0.027	1	1.00	1	129 4001132 {5 - 25.6}
_vrn_publ_code_number_frames	0.005	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 4112978 18	1 4070499 94
_vrn_publ_code_void_volume	0.020	1	1.00	1	93 4001619 {0 - 1485.6}
_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 2108694 0.062119	1 4340937 0.09(3)	1 2108692 0.143924	1 2108693 0.500480	1 2108695 0.948956
_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 2108694 0.053494	1 2108692 0.055017	1 2108695 0.080536	1 4340937 0.144(1)	1 2108693 0.169821
_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 2108694 0.000480	1 2108695 0.000635	1 2108692 0.000880	1 2108693 0.001282
_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	0.010	1	1.00	1	45 1549467 {text}
_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
_z	0.000	1	1.00	1	1 1543882 1