#------------------------------------------------------------------------------ #$Date: 2022-10-29 12:08:26 +0300 (Sat, 29 Oct 2022) $ #$Revision: 278869 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711615.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7711615 loop_ _publ_author_name 'Cheng, Yang' 'Yang, Qingqing' 'He, Jiang' 'Zou, Wenjie' 'Liao, Keyu' 'Chang, Xiaoyong' 'Zou, Chao' 'Lu, Wei' _publ_section_title ; The energy gap law for NIR-phosphorescent Cr(III) complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D2DT02872G _journal_year 2022 _chemical_formula_moiety 'C36 H24 Cr N10, F6 P' _chemical_formula_sum 'C36 H24 Cr F6 N10 P' _chemical_formula_weight 793.62 _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-07-10 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2022-07-19 deposited with the CCDC. 2022-10-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.2442(12) _cell_length_b 32.934(3) _cell_length_c 8.7564(7) _cell_measurement_reflns_used 7325 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 59.00 _cell_measurement_theta_min 2.68 _cell_volume 3531.0(6) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_detector 'Bruker PHOTON 100 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker CMOS area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0973 _diffrn_reflns_av_unetI/netI 0.0651 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 14739 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 59.478 _diffrn_reflns_theta_max 59.478 _diffrn_reflns_theta_min 2.683 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.755 _exptl_absorpt_correction_T_max 0.7516 _exptl_absorpt_correction_T_min 0.4797 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1500 before and 0.0999 after correction. The Ratio of minimum to maximum transmission is 0.6382. The \l/2 correction factor is Not present.' _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.493 _exptl_crystal_description plate _exptl_crystal_F_000 1612 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.002 _refine_diff_density_max 0.859 _refine_diff_density_min -1.022 _refine_diff_density_rms 0.174 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.179 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 245 _refine_ls_number_reflns 2547 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.178 _refine_ls_R_factor_all 0.2018 _refine_ls_R_factor_gt 0.1936 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+163.6537P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4354 _refine_ls_wR_factor_ref 0.4383 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2218 _reflns_number_total 2547 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL cxy3021_0m_a.res in Pbcn cxy3021_0m.res created by SHELXL-2016/6 at 17:03:39 on 09-Jul-2020 CELL 1.54178 12.2442 32.9342 8.7564 90 90 90 ZERR 4 0.0012 0.0031 0.0007 0 0 0 LATT 1 SYMM 0.5+X,0.5-Y,-Z SYMM -X,+Y,0.5-Z SYMM 0.5-X,0.5-Y,0.5+Z SFAC C H Cr F N P UNIT 144 96 4 24 40 4 ISOR 0.005 0.01 C9 C1 L.S. 4 PLAN -99 0 0 SIZE 0.002 0.35 0.32 TEMP -173.15 HTAB CONF fmap 2 acta ABIN REM REM REM WGHT 0.000000 163.653717 FVAR 0.28096 CR1 3 0.500000 0.362969 0.250000 10.50000 0.06695 0.03408 = 0.02760 0.00000 0.00322 0.00000 P1 6 1.000000 0.359111 0.250000 10.50000 0.08784 0.06609 = 0.03857 0.00000 0.01472 0.00000 N1 5 0.428072 0.315889 0.124495 11.00000 0.04464 0.04121 = 0.02469 0.00862 -0.00181 0.00043 C1 1 0.475459 0.292719 0.020727 11.00000 0.02049 0.02965 = 0.02393 -0.00151 -0.00469 0.00128 N2 5 0.571862 0.304834 -0.056459 11.00000 0.08676 0.03598 = 0.02860 -0.00639 0.00814 -0.01103 C2 1 0.626215 0.338882 -0.032060 11.00000 0.05338 0.04874 = 0.03897 0.00420 -0.00033 0.00884 N3 5 0.615767 0.365015 0.089516 11.00000 0.09892 0.02933 = 0.02602 0.00499 0.00534 -0.01446 C3 1 0.681148 0.398109 0.063706 11.00000 0.08429 0.04217 = 0.02515 0.01170 -0.00786 0.00265 N4 5 0.700560 0.429670 0.148216 11.00000 0.07328 0.04297 = 0.03267 0.00042 0.00187 -0.00086 C4 1 0.662361 0.434212 0.296166 11.00000 0.09424 0.04113 = 0.02601 0.01487 -0.01165 0.00869 N5 5 0.594421 0.407896 0.363692 11.00000 0.06659 0.03958 = 0.02689 -0.00627 -0.00683 0.00516 C5 1 0.569717 0.413567 0.516346 11.00000 0.05118 0.04653 = 0.03035 -0.00461 -0.01173 -0.01191 AFIX 43 H5 2 0.523190 0.394628 0.565984 11.00000 -1.20000 AFIX 0 C6 1 0.610325 0.445687 0.598240 11.00000 0.07114 0.04847 = 0.03459 -0.01048 -0.00475 0.00002 AFIX 43 H6 2 0.592930 0.448715 0.703355 11.00000 -1.20000 AFIX 0 C7 1 0.677907 0.474029 0.524800 11.00000 0.11038 0.04100 = 0.04177 -0.00443 -0.02715 -0.01851 AFIX 43 H7 2 0.706141 0.496892 0.577881 11.00000 -1.20000 AFIX 0 C8 1 0.701836 0.467542 0.373234 11.00000 0.17037 0.03513 = 0.04741 0.00476 -0.01265 -0.03466 AFIX 43 H8 2 0.746608 0.486494 0.320603 11.00000 -1.20000 AFIX 0 C9 1 0.731663 0.391443 -0.083715 11.00000 0.03064 0.04066 = 0.03597 0.00050 -0.00297 0.00220 C10 1 0.815160 0.414516 -0.158942 11.00000 0.03025 0.08282 = 0.07007 0.02891 0.01978 0.02251 AFIX 43 H10 2 0.840526 0.439277 -0.116055 11.00000 -1.20000 AFIX 0 C11 1 0.859423 0.399888 -0.298291 11.00000 0.04193 0.08359 = 0.02737 0.01022 0.01447 0.00410 AFIX 43 H11 2 0.913777 0.414943 -0.351090 11.00000 -1.20000 AFIX 0 C12 1 0.821683 0.362981 -0.356427 11.00000 0.11177 0.08170 = 0.03324 0.00568 0.03399 0.04238 AFIX 43 H12 2 0.848593 0.353606 -0.451880 11.00000 -1.20000 AFIX 0 C13 1 0.745441 0.339599 -0.277556 11.00000 0.08361 0.05793 = 0.03728 -0.00051 -0.00521 0.01303 AFIX 43 H13 2 0.719730 0.314483 -0.316984 11.00000 -1.20000 AFIX 0 C14 1 0.709081 0.354578 -0.139810 11.00000 0.04710 0.05281 = 0.03405 0.01700 0.01566 0.00909 C15 1 0.442151 0.253963 -0.020292 11.00000 0.10064 0.03744 = 0.04654 -0.01105 0.03564 -0.00021 AFIX 43 H15 2 0.486108 0.237086 -0.083246 11.00000 -1.20000 AFIX 0 C16 1 0.345931 0.241469 0.032419 11.00000 0.09004 0.05363 = 0.03251 -0.00392 -0.03582 0.00459 AFIX 43 H16 2 0.320464 0.215267 0.004301 11.00000 -1.20000 AFIX 0 C17 1 0.280776 0.265542 0.127893 11.00000 0.03857 0.04487 = 0.04309 0.00489 -0.00419 -0.01426 AFIX 43 H17 2 0.210312 0.257609 0.162127 11.00000 -1.20000 AFIX 0 C18 1 0.330170 0.302692 0.168083 11.00000 0.06581 0.04328 = 0.03338 -0.00680 0.01670 0.00721 AFIX 43 H18 2 0.289351 0.320120 0.233015 11.00000 -1.20000 AFIX 0 F1 4 0.917199 0.390516 0.302908 11.00000 0.27781 0.10604 = 0.15432 0.06056 0.17073 0.11119 F2 4 1.042745 0.355060 0.414924 11.00000 0.15377 0.24094 = 0.06346 0.00040 -0.01920 -0.01452 F3 4 0.915440 0.323897 0.298927 11.00000 0.13693 0.10631 = 0.09046 0.00913 0.03644 -0.00766 HKLF 4 REM cxy3021_0m_a.res in Pbcn REM R1 = 0.1936 for 2218 Fo > 4sig(Fo) and 0.2018 for all 2547 data REM 245 parameters refined using 12 restraints END WGHT 0.0001 163.6447 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y, -z+1/2 HTAB C5 N3_$1 EQIV $3 -x+3/2, -y+1/2, z-1/2 HTAB C15 F3_$3 HTAB C18 N3_$1 HTAB C18 F3_$1 REM Highest difference peak 0.859, deepest hole -1.022, 1-sigma level 0.174 Q1 1 0.9022 0.3615 0.2732 11.00000 0.05 0.86 Q2 1 0.7827 0.3877 -0.4126 11.00000 0.05 0.76 Q3 1 0.5000 0.3928 0.2500 10.50000 0.05 0.74 Q4 1 1.0083 0.3956 0.1079 11.00000 0.05 0.65 Q5 1 1.0046 0.3316 0.1525 11.00000 0.05 0.63 Q6 1 0.4711 0.2079 -0.0127 11.00000 0.05 0.63 Q7 1 0.7823 0.3891 0.1460 11.00000 0.05 0.62 Q8 1 0.5673 0.4461 0.4855 11.00000 0.05 0.61 Q9 1 0.5269 0.4125 0.1167 11.00000 0.05 0.60 Q10 1 0.7368 0.4136 -0.1242 11.00000 0.05 0.59 Q11 1 0.6112 0.5098 0.3558 11.00000 0.05 0.58 Q12 1 0.5966 0.3941 0.2011 11.00000 0.05 0.57 Q13 1 0.9258 0.4875 0.1395 11.00000 0.05 0.57 Q14 1 0.9045 0.4101 -0.1919 11.00000 0.05 0.56 Q15 1 0.4390 0.2263 0.1057 11.00000 0.05 0.54 Q16 1 0.5854 0.2905 0.0280 11.00000 0.05 0.54 Q17 1 0.5418 0.2359 -0.1033 11.00000 0.05 0.54 Q18 1 0.8629 0.3397 0.1621 11.00000 0.05 0.54 Q19 1 0.9424 0.4251 -0.3800 11.00000 0.05 0.53 Q20 1 0.4778 0.3141 0.0914 11.00000 0.05 0.52 Q21 1 0.7971 0.4209 0.0029 11.00000 0.05 0.52 Q22 1 0.3580 0.2720 0.1335 11.00000 0.05 0.51 Q23 1 0.5836 0.3631 0.2383 11.00000 0.05 0.50 Q24 1 0.8436 0.3503 0.2290 11.00000 0.05 0.50 Q25 1 1.0707 0.3465 0.5618 11.00000 0.05 0.49 Q26 1 0.6377 0.4202 -0.0208 11.00000 0.05 0.49 Q27 1 0.9724 0.4863 0.0398 11.00000 0.05 0.48 Q28 1 0.8612 0.3712 -0.2646 11.00000 0.05 0.48 Q29 1 0.3636 0.3080 -0.0455 11.00000 0.05 0.47 Q30 1 0.6408 0.4004 -0.1877 11.00000 0.05 0.47 Q31 1 0.8252 0.3885 -0.1086 11.00000 0.05 0.47 Q32 1 0.4087 0.2393 0.0838 11.00000 0.05 0.46 Q33 1 0.7897 0.4732 -0.0035 11.00000 0.05 0.46 Q34 1 0.2157 0.2574 -0.0048 11.00000 0.05 0.46 Q35 1 0.4387 0.3524 0.1077 11.00000 0.05 0.46 Q36 1 0.4584 0.4404 0.6130 11.00000 0.05 0.46 Q37 1 0.6246 0.3099 0.1495 11.00000 0.05 0.46 Q38 1 0.3471 0.2508 0.3150 11.00000 0.05 0.46 Q39 1 0.7796 0.3460 -0.0319 11.00000 0.05 0.46 Q40 1 0.2411 0.3078 0.2014 11.00000 0.05 0.46 Q41 1 0.2569 0.2329 0.1713 11.00000 0.05 0.45 Q42 1 0.7975 0.4609 -0.4198 11.00000 0.05 0.45 Q43 1 0.3594 0.2671 -0.0014 11.00000 0.05 0.45 Q44 1 0.7232 0.3771 -0.0984 11.00000 0.05 0.45 Q45 1 0.8609 0.3771 0.1679 11.00000 0.05 0.44 Q46 1 0.5219 0.3848 0.1413 11.00000 0.05 0.43 Q47 1 0.6036 0.5218 0.6547 11.00000 0.05 0.43 Q48 1 0.5930 0.5211 0.5018 11.00000 0.05 0.43 Q49 1 0.2402 0.3255 0.1982 11.00000 0.05 0.43 Q50 1 0.4348 0.3373 0.1528 11.00000 0.05 0.43 Q51 1 0.6645 0.3999 0.2968 11.00000 0.05 0.42 Q52 1 0.3489 0.2008 0.0210 11.00000 0.05 0.42 Q53 1 0.8865 0.4522 -0.1081 11.00000 0.05 0.42 Q54 1 0.8465 0.3593 0.3450 11.00000 0.05 0.42 Q55 1 0.8738 0.3208 0.3923 11.00000 0.05 0.41 Q56 1 1.1348 0.4220 0.0459 11.00000 0.05 0.41 Q57 1 0.6998 0.4027 -0.3009 11.00000 0.05 0.40 Q58 1 0.6565 0.4197 0.5881 11.00000 0.05 0.40 Q59 1 0.6456 0.3596 -0.1906 11.00000 0.05 0.40 Q60 1 0.7378 0.3682 -0.0415 11.00000 0.05 0.40 Q61 1 0.8206 0.3003 0.1683 11.00000 0.05 0.40 Q62 1 0.6543 0.3805 -0.4268 11.00000 0.05 0.40 Q63 1 0.3087 0.3126 0.0706 11.00000 0.05 0.39 Q64 1 0.6609 0.4957 0.5540 11.00000 0.05 0.39 Q65 1 0.6861 0.3455 0.1700 11.00000 0.05 0.39 Q66 1 0.7796 0.3386 0.3345 11.00000 0.05 0.39 Q67 1 0.1636 0.4933 0.1544 11.00000 0.05 0.38 Q68 1 1.0753 0.3869 -0.0310 11.00000 0.05 0.38 Q69 1 0.8624 0.3411 -0.4882 11.00000 0.05 0.38 Q70 1 0.5388 0.4898 0.4754 11.00000 0.05 0.38 Q71 1 0.9427 0.4158 0.2188 11.00000 0.05 0.38 Q72 1 0.6536 0.4859 0.4309 11.00000 0.05 0.37 Q73 1 0.6475 0.3572 -0.3915 11.00000 0.05 0.37 Q74 1 0.9008 0.4089 0.1359 11.00000 0.05 0.37 Q75 1 0.8593 0.4293 -0.4829 11.00000 0.05 0.36 Q76 1 0.8858 0.2815 0.1722 11.00000 0.05 0.36 Q77 1 1.1155 0.3164 0.5955 11.00000 0.05 0.36 Q78 1 0.5153 0.4581 0.2888 11.00000 0.05 0.36 Q79 1 0.7020 0.4517 0.1325 11.00000 0.05 0.35 Q80 1 0.2921 0.3397 -0.0234 11.00000 0.05 0.35 Q81 1 0.6560 0.3666 0.1629 11.00000 0.05 0.35 Q82 1 0.9060 0.3623 -0.4014 11.00000 0.05 0.35 Q83 1 0.7020 0.3807 -0.2843 11.00000 0.05 0.35 Q84 1 0.6070 0.4312 0.3419 11.00000 0.05 0.35 Q85 1 0.5134 0.3129 -0.0388 11.00000 0.05 0.35 Q86 1 0.7018 0.4888 0.6877 11.00000 0.05 0.34 Q87 1 0.5365 0.1781 0.1713 11.00000 0.05 0.34 Q88 1 0.9241 0.3113 0.1098 11.00000 0.05 0.34 Q89 1 0.7836 0.4407 0.3632 11.00000 0.05 0.34 Q90 1 0.7235 0.3276 -0.3663 11.00000 0.05 0.34 Q91 1 0.6805 0.3435 -0.2559 11.00000 0.05 0.33 Q92 1 0.7051 0.4517 0.6573 11.00000 0.05 0.32 Q93 1 0.6198 0.4325 0.2106 11.00000 0.05 0.32 Q94 1 0.8380 0.4112 0.3811 11.00000 0.05 0.32 Q95 1 0.3232 0.2787 0.2931 11.00000 0.05 0.32 Q96 1 0.4939 0.4109 0.5310 11.00000 0.05 0.32 Q97 1 0.7614 0.4104 -0.4739 11.00000 0.05 0.32 Q98 1 0.5548 0.5392 0.5469 11.00000 0.05 0.32 Q99 1 0.6518 0.5344 0.3056 11.00000 0.05 0.32 REM The information below was added by Olex2. REM REM R1 = 0.1936 for 2218 Fo > 4sig(Fo) and 0.2018 for all 16097 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.86, deepest hole -1.02 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.2018 REM R1_gt = 0.1936 REM wR_ref = 0.4383 REM GOOF = 1.179 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 16097 REM Reflections_gt = 2218 REM Parameters = n/a REM Hole = -1.02 REM Peak = 0.86 REM Flack = n/a ; _cod_data_source_file d2dt02872g2.cif _cod_data_source_block cxy3021_0m _cod_database_code 7711615 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.993 _shelx_estimated_absorpt_t_min 0.353 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 3.a Aromatic/amide H refined with riding coordinates: C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18) ; _shelx_fab_file ; 0 0 2 -2.6927 -0.0000 0 0 6 -3.4215 -0.0000 0 2 0 88.1522 -0.0000 0 2 1 8.3985 0.0000 0 2 2 1.6310 0.0000 0 2 3 5.1498 0.0000 0 2 4 -5.8651 -0.0000 0 2 5 -1.8291 -0.0000 0 2 6 -0.7265 -0.0000 0 2 7 1.6312 -0.0000 0 2 8 1.6756 0.0000 0 2 9 -0.0300 0.0000 0 4 0 74.8967 -0.0000 0 4 1 19.6770 0.0000 0 4 2 0.2380 -0.0000 0 4 3 4.5058 -0.0000 0 4 4 -3.3775 0.0000 0 4 5 -0.1415 0.0000 0 4 6 -3.4264 -0.0000 0 4 7 0.3515 -0.0000 0 4 8 2.9618 0.0000 0 4 9 1.0189 -0.0000 0 6 0 58.0109 -0.0000 0 6 1 18.3560 0.0000 0 6 2 -0.6715 0.0000 0 6 3 9.3387 0.0000 0 6 4 -3.1586 0.0000 0 6 5 -3.3169 -0.0000 0 6 6 -2.8906 -0.0000 0 6 7 1.5448 0.0000 0 6 8 1.2289 -0.0000 0 6 9 -0.3276 -0.0000 0 8 0 36.1642 -0.0000 0 8 1 17.5421 -0.0000 0 8 2 2.4005 0.0000 0 8 3 8.0303 -0.0000 0 8 4 -4.0252 0.0000 0 8 5 -1.3657 -0.0000 0 8 6 -2.6651 -0.0000 0 8 7 -2.0855 -0.0000 0 8 9 1.1735 0.0000 0 10 0 25.0491 -0.0000 0 10 1 15.2693 -0.0000 0 10 2 0.0058 0.0000 0 10 3 7.7705 -0.0000 0 10 4 -2.5828 0.0000 0 10 5 -2.7989 0.0000 0 10 6 -2.5779 -0.0000 0 10 9 -0.4496 -0.0000 0 12 0 15.2591 -0.0000 0 12 1 9.0284 0.0000 0 12 2 -0.0464 0.0000 0 12 3 7.8153 0.0000 0 12 4 -2.9372 0.0000 0 12 5 -1.6917 -0.0000 0 12 6 -0.4887 -0.0000 0 12 7 -3.4306 -0.0000 0 12 8 -1.5721 -0.0000 0 12 9 0.7410 0.0000 0 14 0 7.5143 0.0000 0 14 1 7.9803 0.0000 0 14 2 -0.0444 0.0000 0 14 3 7.1956 0.0000 0 14 4 -1.7229 -0.0000 0 14 5 -2.4294 -0.0000 0 14 6 -1.0038 -0.0000 0 14 7 -2.1961 -0.0000 0 14 8 -0.2335 -0.0000 0 16 0 3.9581 0.0000 0 16 1 6.6953 0.0000 0 16 2 -1.0031 -0.0000 0 16 3 5.5908 -0.0000 0 16 4 -1.7771 -0.0000 0 16 5 -1.6885 0.0000 0 16 6 0.7417 -0.0000 0 16 7 -0.8069 -0.0000 0 16 8 -1.3494 -0.0000 0 18 0 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0.0210 -0.0000 8 17 3 -0.5623 0.0000 8 17 4 -2.6190 0.0000 8 17 5 2.8430 -0.0000 8 17 6 1.8835 -0.0000 8 18 0 -1.0323 0.0000 8 18 1 -1.2176 0.0000 8 18 2 -0.6474 0.0000 8 18 3 -0.2575 0.0000 8 18 4 1.9175 0.0000 8 18 5 1.8399 -0.0000 8 18 6 -0.2581 0.0000 8 19 1 6.7595 -0.0000 8 19 2 0.7719 -0.0000 8 19 3 -1.3849 -0.0000 8 19 4 -1.5010 0.0000 8 19 5 3.1669 0.0000 8 19 6 -0.1900 -0.0000 8 20 0 2.4868 -0.0000 8 20 1 -2.3986 -0.0000 8 20 2 -3.3987 0.0000 8 20 3 1.0257 0.0000 8 20 4 1.2485 0.0000 8 20 5 0.9408 -0.0000 8 21 1 3.5378 0.0000 8 21 2 -0.6210 0.0000 8 21 3 -0.9203 0.0000 8 21 4 -2.3351 0.0000 8 21 5 2.8178 -0.0000 8 22 0 -2.1765 0.0000 8 22 1 -2.7317 0.0000 8 22 2 -0.4006 0.0000 8 22 3 0.3021 -0.0000 8 22 4 0.6856 0.0000 8 22 5 1.2109 -0.0000 8 23 1 -0.1455 0.0000 8 23 2 0.0405 0.0000 8 23 3 -0.3395 -0.0000 8 23 4 -0.6638 -0.0000 8 23 5 3.5384 -0.0000 8 24 0 -0.0463 0.0000 8 24 1 1.1628 -0.0000 8 24 2 -1.2602 0.0000 8 24 3 -0.6294 0.0000 8 24 4 0.8975 0.0000 8 25 1 -1.5146 0.0000 8 25 2 0.6328 -0.0000 8 25 3 -0.0413 -0.0000 8 25 4 -0.1577 0.0000 8 26 0 1.1924 -0.0000 8 26 1 -0.9840 -0.0000 8 26 2 -0.8226 0.0000 8 26 3 0.2485 0.0000 8 27 1 -2.5555 0.0000 8 27 2 0.0302 0.0000 8 27 3 0.0104 -0.0000 8 28 0 -0.9184 0.0000 8 28 1 0.7180 -0.0000 8 28 2 0.8643 -0.0000 8 29 1 -2.4035 0.0000 9 0 2 3.5204 0.0000 9 0 4 2.9510 0.0000 9 0 6 0.0639 0.0000 9 1 0 -0.0365 -0.0000 9 1 1 -2.0190 0.0000 9 1 2 -4.9380 0.0000 9 1 3 0.5283 0.0000 9 1 4 -0.3826 -0.0000 9 1 5 0.0025 -0.0000 9 1 6 1.8752 0.0000 9 1 7 -0.6023 -0.0000 9 2 1 -0.1617 -0.0000 9 2 2 -1.0552 -0.0000 9 2 3 -3.3278 -0.0000 9 2 4 6.9418 0.0000 9 2 5 1.0192 -0.0000 9 2 6 -0.0896 -0.0000 9 2 7 -0.2225 -0.0000 9 3 0 -0.2537 0.0000 9 3 1 -1.6720 0.0000 9 3 2 -2.3356 -0.0000 9 3 3 -1.1983 -0.0000 9 3 4 -1.7392 -0.0000 9 3 5 0.5071 -0.0000 9 3 6 1.2049 -0.0000 9 3 7 0.0182 0.0000 9 4 1 -4.5759 -0.0000 9 4 2 1.7351 -0.0000 9 4 3 0.2889 -0.0000 9 4 4 3.9683 -0.0000 9 4 5 0.5247 -0.0000 9 4 6 1.3290 0.0000 9 4 7 -2.0493 -0.0000 9 5 0 3.1443 -0.0000 9 5 1 -1.6082 -0.0000 9 5 2 -2.4321 0.0000 9 5 3 -0.5664 -0.0000 9 5 4 -1.4474 -0.0000 9 5 5 0.8462 -0.0000 9 5 6 1.0119 -0.0000 9 5 7 -0.2964 0.0000 9 6 1 -3.9257 -0.0000 9 6 2 3.5476 -0.0000 9 6 3 -5.0187 -0.0000 9 6 4 3.1031 -0.0000 9 6 5 3.8676 0.0000 9 6 6 0.3075 0.0000 9 6 7 -1.0450 -0.0000 9 7 0 3.8360 -0.0000 9 7 1 -1.5774 0.0000 9 7 2 -0.3659 -0.0000 9 7 3 1.9052 -0.0000 9 7 4 -2.8653 -0.0000 9 7 5 0.5676 0.0000 9 7 6 0.2330 -0.0000 9 7 7 -0.6416 0.0000 9 8 1 -7.3615 -0.0000 9 8 2 0.1316 -0.0000 9 8 3 -1.9330 -0.0000 9 8 4 3.6637 -0.0000 9 8 5 2.5014 -0.0000 9 8 6 2.4880 0.0000 9 8 7 0.1239 0.0000 9 9 0 2.1089 -0.0000 9 9 1 0.5873 -0.0000 9 9 2 1.1956 -0.0000 9 9 3 2.4329 -0.0000 9 9 4 -3.4520 0.0000 9 9 5 0.8761 0.0000 9 9 6 0.0071 -0.0000 9 10 1 -9.7648 0.0000 9 10 2 3.8419 -0.0000 9 10 3 -1.3510 -0.0000 9 10 4 -0.4083 -0.0000 9 10 5 5.0205 -0.0000 9 10 6 2.2632 0.0000 9 11 0 1.9455 -0.0000 9 11 1 3.7513 -0.0000 9 11 2 0.1160 -0.0000 9 11 3 3.0293 -0.0000 9 11 4 -2.6316 0.0000 9 11 5 -0.1624 0.0000 9 11 6 -0.2711 -0.0000 9 12 1 -8.6959 -0.0000 9 12 2 1.9245 0.0000 9 12 3 -2.5209 -0.0000 9 12 4 1.1663 0.0000 9 12 5 2.2683 -0.0000 9 12 6 0.7824 0.0000 9 13 0 1.1006 -0.0000 9 13 1 1.7577 -0.0000 9 13 2 0.1930 -0.0000 9 13 3 3.7148 -0.0000 9 13 4 -3.2691 0.0000 9 13 5 -0.8969 0.0000 9 13 6 0.1704 -0.0000 9 14 1 -9.8638 0.0000 9 14 2 1.6643 0.0000 9 14 3 0.4857 -0.0000 9 14 4 -0.6651 -0.0000 9 14 5 0.8634 -0.0000 9 14 6 3.1047 0.0000 9 15 0 -2.8278 0.0000 9 15 1 4.0077 -0.0000 9 15 2 2.2421 -0.0000 9 15 3 0.9333 -0.0000 9 15 4 -2.6549 0.0000 9 15 5 -0.9935 0.0000 9 15 6 -0.3965 -0.0000 9 16 1 -7.5453 0.0000 9 16 2 3.6483 0.0000 9 16 3 -0.2355 -0.0000 9 16 4 1.0002 -0.0000 9 16 5 -0.3355 -0.0000 9 17 0 2.3094 -0.0000 9 17 1 3.5132 -0.0000 9 17 2 -0.3875 -0.0000 9 17 3 0.3837 0.0000 9 17 4 -2.0143 -0.0000 9 17 5 -2.0578 0.0000 9 18 1 -4.5908 -0.0000 9 18 2 2.4713 0.0000 9 18 3 0.5069 0.0000 9 18 4 1.3458 0.0000 9 18 5 -3.8179 -0.0000 9 19 0 -0.0742 -0.0000 9 19 1 -0.4386 0.0000 9 19 2 2.5234 -0.0000 9 19 3 0.2355 -0.0000 9 19 4 -2.8049 -0.0000 9 19 5 -0.8679 0.0000 9 20 1 -2.7997 -0.0000 9 20 2 2.6426 0.0000 9 20 3 0.9359 -0.0000 9 20 4 1.9905 -0.0000 9 20 5 -1.4618 -0.0000 9 21 0 1.0833 -0.0000 9 21 1 2.9253 -0.0000 9 21 2 1.7202 -0.0000 9 21 3 -1.2215 0.0000 9 21 4 -1.6526 -0.0000 9 22 1 0.2658 -0.0000 9 22 2 2.6543 -0.0000 9 22 3 0.9676 -0.0000 9 22 4 2.1946 0.0000 9 23 0 3.6170 -0.0000 9 23 1 -0.8503 0.0000 9 23 2 -0.1054 -0.0000 9 23 3 0.4364 -0.0000 9 23 4 -1.8271 -0.0000 9 24 1 1.9869 -0.0000 9 24 2 0.7587 0.0000 9 24 3 0.1282 0.0000 9 25 0 -0.6100 0.0000 9 25 1 -0.5623 0.0000 9 25 2 1.1568 -0.0000 9 25 3 -0.1388 -0.0000 9 26 1 2.1467 -0.0000 9 26 2 0.1809 -0.0000 9 27 0 0.8490 -0.0000 9 27 1 0.5127 0.0000 10 0 0 2.7899 0.0000 10 0 2 7.5161 0.0000 10 0 4 -1.5258 -0.0000 10 0 6 0.3470 -0.0000 10 1 1 -0.6125 0.0000 10 1 2 -2.7979 0.0000 10 1 3 3.2205 0.0000 10 1 4 -3.6154 -0.0000 10 1 5 -1.4030 -0.0000 10 1 6 1.1328 -0.0000 10 2 0 3.6110 0.0000 10 2 1 2.4390 -0.0000 10 2 2 5.2929 0.0000 10 2 3 0.2271 0.0000 10 2 4 -0.6547 -0.0000 10 2 5 -0.6103 0.0000 10 2 6 1.3233 0.0000 10 3 1 3.1247 0.0000 10 3 2 0.2658 0.0000 10 3 3 0.7464 -0.0000 10 3 4 -5.0772 0.0000 10 3 5 -0.5902 0.0000 10 3 6 -0.0171 -0.0000 10 4 0 0.6571 0.0000 10 4 1 1.6840 0.0000 10 4 2 4.3601 0.0000 10 4 3 1.1823 0.0000 10 4 4 0.0344 -0.0000 10 4 5 -0.8613 0.0000 10 4 6 0.8335 0.0000 10 5 1 4.5460 0.0000 10 5 2 -4.0806 0.0000 10 5 3 2.7381 0.0000 10 5 4 -0.5269 0.0000 10 5 5 -3.0185 0.0000 10 5 6 -0.6188 -0.0000 10 6 0 -2.4464 0.0000 10 6 1 1.9058 0.0000 10 6 2 3.2671 -0.0000 10 6 3 -0.7210 0.0000 10 6 4 0.7120 -0.0000 10 6 5 -1.2910 -0.0000 10 6 6 0.7453 0.0000 10 7 1 4.4354 0.0000 10 7 2 -0.7393 0.0000 10 7 3 5.2450 -0.0000 10 7 4 -1.9837 0.0000 10 7 5 -2.8404 0.0000 10 7 6 -0.8944 -0.0000 10 8 0 -2.9486 0.0000 10 8 1 0.9591 0.0000 10 8 2 1.2600 0.0000 10 8 3 -2.4162 0.0000 10 8 4 1.8633 -0.0000 10 8 5 -0.9053 -0.0000 10 8 6 0.8505 0.0000 10 9 1 7.5492 -0.0000 10 9 2 -1.5650 0.0000 10 9 3 2.1267 -0.0000 10 9 4 1.7671 -0.0000 10 9 5 -2.8375 0.0000 10 9 6 -3.5674 -0.0000 10 10 0 -1.5366 0.0000 10 10 1 -2.1563 0.0000 10 10 2 0.2047 -0.0000 10 10 3 -2.6216 0.0000 10 10 4 1.9561 -0.0000 10 10 5 -0.6967 -0.0000 10 10 6 0.2825 0.0000 10 11 1 6.1966 -0.0000 10 11 2 -3.2876 0.0000 10 11 3 4.4784 -0.0000 10 11 4 2.1012 -0.0000 10 11 5 -3.2285 0.0000 10 12 0 -3.1514 0.0000 10 12 1 -2.7477 0.0000 10 12 2 1.6583 -0.0000 10 12 3 -3.1685 0.0000 10 12 4 1.5885 0.0000 10 12 5 0.4213 0.0000 10 13 1 5.7312 -0.0000 10 13 2 -1.5975 -0.0000 10 13 3 2.3665 0.0000 10 13 4 2.1004 -0.0000 10 13 5 0.4293 0.0000 10 14 0 0.7014 0.0000 10 14 1 -0.8707 0.0000 10 14 2 -0.9498 0.0000 10 14 3 -2.3146 0.0000 10 14 4 2.3750 -0.0000 10 14 5 0.6174 -0.0000 10 15 1 5.2156 -0.0000 10 15 2 -3.7230 -0.0000 10 15 3 1.2376 0.0000 10 15 4 1.9206 -0.0000 10 15 5 -0.8325 0.0000 10 16 0 -0.6111 0.0000 10 16 1 -3.8491 0.0000 10 16 2 -0.3770 0.0000 10 16 3 0.5672 0.0000 10 16 4 1.5792 -0.0000 10 17 1 2.4522 -0.0000 10 17 2 -4.0720 0.0000 10 17 3 0.5232 0.0000 10 17 4 -0.4965 0.0000 10 18 0 -3.5910 0.0000 10 18 1 1.1086 0.0000 10 18 2 0.0226 0.0000 10 18 3 -0.2694 0.0000 10 18 4 2.3440 0.0000 10 19 1 1.0659 -0.0000 10 19 2 -3.1244 -0.0000 10 19 3 -0.4100 0.0000 10 19 4 -0.5594 0.0000 10 20 0 -0.4113 0.0000 10 20 1 0.0010 -0.0000 10 20 2 -2.6506 0.0000 10 20 3 1.2799 0.0000 10 20 4 2.3486 0.0000 10 21 1 -0.1710 0.0000 10 21 2 -3.0296 0.0000 10 21 3 -1.1944 0.0000 10 22 0 -4.6716 0.0000 10 22 1 -0.4312 -0.0000 10 22 2 0.4114 0.0000 10 22 3 0.5642 -0.0000 10 23 1 -1.9866 0.0000 10 23 2 -1.7732 0.0000 10 24 0 -1.7704 0.0000 10 24 1 2.1015 -0.0000 11 0 2 6.5151 0.0000 11 0 4 1.1438 0.0000 11 1 0 -4.4849 -0.0000 11 1 1 -1.6784 0.0000 11 1 2 -6.2528 0.0000 11 1 3 -0.0961 -0.0000 11 1 4 2.1145 0.0000 11 1 5 0.6433 -0.0000 11 2 1 -0.9262 -0.0000 11 2 2 2.4003 0.0000 11 2 3 -2.3827 -0.0000 11 2 4 3.6933 0.0000 11 2 5 1.0363 -0.0000 11 3 0 -3.6876 -0.0000 11 3 1 -2.0915 -0.0000 11 3 2 -4.6468 -0.0000 11 3 3 -1.0710 -0.0000 11 3 4 1.6520 -0.0000 11 3 5 0.4141 -0.0000 11 4 1 -4.5286 -0.0000 11 4 2 3.3038 -0.0000 11 4 3 -0.1290 0.0000 11 4 4 0.7049 -0.0000 11 4 5 1.1483 -0.0000 11 5 0 -0.2417 -0.0000 11 5 1 -2.2388 -0.0000 11 5 2 -4.1513 0.0000 11 5 3 -0.8146 -0.0000 11 5 4 0.8394 -0.0000 11 5 5 0.9036 -0.0000 11 6 1 -3.3562 -0.0000 11 6 2 2.9367 -0.0000 11 6 3 -4.7927 -0.0000 11 6 4 -0.4196 0.0000 11 6 5 2.6710 0.0000 11 7 0 1.8550 -0.0000 11 7 1 -1.9005 0.0000 11 7 2 -3.0399 0.0000 11 7 3 0.4413 -0.0000 11 7 4 0.5064 0.0000 11 7 5 1.0954 -0.0000 11 8 1 -4.6243 -0.0000 11 8 2 -0.3952 0.0000 11 8 3 -3.4244 0.0000 11 8 4 -1.2877 0.0000 11 8 5 0.8112 -0.0000 11 9 0 1.2737 -0.0000 11 9 1 -0.8330 -0.0000 11 9 2 -1.4831 0.0000 11 9 3 1.3581 -0.0000 11 9 4 -0.2643 0.0000 11 9 5 0.4159 -0.0000 11 10 1 -4.6362 0.0000 11 10 2 1.9015 -0.0000 11 10 3 -4.1513 0.0000 11 10 4 -4.0071 0.0000 11 10 5 2.3506 -0.0000 11 11 0 1.6245 -0.0000 11 11 1 2.0235 -0.0000 11 11 2 -1.7662 0.0000 11 11 3 0.6947 -0.0000 11 11 4 -0.0413 0.0000 11 11 5 0.2685 -0.0000 11 12 1 -2.6775 -0.0000 11 12 2 1.0749 0.0000 11 12 3 -4.6036 -0.0000 11 12 4 -2.8243 0.0000 11 13 0 1.9998 -0.0000 11 13 1 -0.3979 -0.0000 11 13 2 -1.8465 0.0000 11 13 3 1.2547 -0.0000 11 13 4 -0.3064 0.0000 11 14 1 -2.6629 0.0000 11 14 2 1.5841 -0.0000 11 14 3 -2.5665 0.0000 11 14 4 -3.6686 0.0000 11 15 0 -1.1579 0.0000 11 15 1 0.9333 -0.0000 11 15 2 0.7836 -0.0000 11 15 3 -1.0125 -0.0000 11 15 4 -0.8934 0.0000 11 16 1 -1.4343 -0.0000 11 16 2 3.0501 -0.0000 11 16 3 -1.5980 -0.0000 11 17 0 3.7031 -0.0000 11 17 1 0.4744 -0.0000 11 17 2 -1.3355 -0.0000 11 17 3 -1.4586 0.0000 11 18 1 -0.0482 0.0000 11 18 2 2.5160 0.0000 11 18 3 -0.2871 -0.0000 11 19 0 1.6563 -0.0000 11 19 1 -2.7160 0.0000 11 19 2 1.2557 -0.0000 11 20 1 0.0350 -0.0000 11 20 2 1.4868 -0.0000 11 21 0 2.3497 -0.0000 11 21 1 0.5831 -0.0000 12 0 0 3.4316 -0.0000 12 0 2 4.2857 0.0000 12 1 1 -0.1219 0.0000 12 1 2 -6.2013 -0.0000 12 1 3 1.8130 0.0000 12 2 0 3.8224 -0.0000 12 2 1 1.8792 -0.0000 12 2 2 3.3519 0.0000 12 2 3 0.8559 0.0000 12 2 4 -2.1265 -0.0000 12 3 1 2.8104 0.0000 12 3 2 -3.0487 -0.0000 12 3 3 -0.0840 -0.0000 12 3 4 -1.9365 -0.0000 12 4 0 1.8378 -0.0000 12 4 1 2.1063 0.0000 12 4 2 2.9796 0.0000 12 4 3 1.3157 0.0000 12 4 4 -1.5955 -0.0000 12 5 1 3.4521 0.0000 12 5 2 -4.1115 0.0000 12 5 3 1.5613 -0.0000 12 5 4 0.8210 -0.0000 12 6 0 0.0479 -0.0000 12 6 1 2.2403 0.0000 12 6 2 2.4348 0.0000 12 6 3 1.3640 0.0000 12 6 4 -1.2731 -0.0000 12 7 1 2.5591 0.0000 12 7 2 -0.2854 -0.0000 12 7 3 3.6197 -0.0000 12 7 4 0.2970 -0.0000 12 8 0 -0.9137 -0.0000 12 8 1 2.0918 0.0000 12 8 2 2.1687 0.0000 12 8 3 0.5764 0.0000 12 8 4 -1.4838 -0.0000 12 9 1 3.3579 -0.0000 12 9 2 0.1557 -0.0000 12 9 3 2.8836 -0.0000 12 10 0 0.3576 -0.0000 12 10 1 0.5466 -0.0000 12 10 2 1.0742 -0.0000 12 10 3 0.8527 0.0000 12 11 1 1.7055 0.0000 12 11 2 -0.4795 0.0000 12 11 3 4.5698 -0.0000 12 12 0 -1.5447 -0.0000 12 12 1 -0.1754 -0.0000 12 12 2 2.4822 0.0000 12 12 3 1.2779 0.0000 12 13 1 1.0242 -0.0000 12 13 2 0.1020 -0.0000 12 13 3 3.4418 0.0000 12 14 0 0.5654 0.0000 12 14 1 1.6899 -0.0000 12 14 2 0.5872 0.0000 12 15 1 1.1096 -0.0000 12 15 2 -0.8717 0.0000 12 16 0 -0.3968 0.0000 12 16 1 -0.9943 0.0000 12 16 2 0.5111 0.0000 12 17 1 0.4081 0.0000 13 0 2 6.0122 0.0000 13 1 0 -1.9104 0.0000 13 1 1 -0.9639 0.0000 13 1 2 -1.2945 -0.0000 13 2 1 -0.6827 -0.0000 13 2 2 3.2713 0.0000 13 3 0 -1.7208 0.0000 13 3 1 -1.3859 -0.0000 13 3 2 -0.9813 -0.0000 13 4 1 -2.6852 0.0000 13 4 2 2.8890 0.0000 13 5 0 -0.6869 -0.0000 13 5 1 -2.0090 -0.0000 13 5 2 -0.7454 0.0000 13 6 1 -1.6162 -0.0000 13 6 2 1.5838 -0.0000 13 7 0 -0.0797 -0.0000 13 7 1 -1.6565 -0.0000 13 7 2 -0.9022 -0.0000 13 8 1 -1.7594 -0.0000 13 9 0 -0.4866 0.0000 13 9 1 -1.9319 0.0000 13 10 1 -1.4071 -0.0000 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' 'x-1/2, y-1/2, -z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 0.500000 0.36297(11) 0.250000 0.0429(12) Uani 1 2 d S T P . . P1 P 1.000000 0.3591(2) 0.250000 0.064(2) Uani 1 2 d S T P . . N1 N 0.4281(12) 0.3159(4) 0.1245(14) 0.037(3) Uani 1 1 d . . . . . C1 C 0.4755(11) 0.2927(4) 0.0207(16) 0.025(3) Uani 1 1 d . U . . . N2 N 0.5719(14) 0.3048(4) -0.0565(15) 0.050(4) Uani 1 1 d . . . . . C2 C 0.6262(16) 0.3389(5) -0.032(2) 0.047(5) Uani 1 1 d . . . . . N3 N 0.6158(14) 0.3650(4) 0.0895(15) 0.051(4) Uani 1 1 d . . . . . C3 C 0.6811(17) 0.3981(5) 0.0637(18) 0.051(5) Uani 1 1 d . . . . . N4 N 0.7006(14) 0.4297(4) 0.1482(16) 0.050(4) Uani 1 1 d . . . . . C4 C 0.6624(19) 0.4342(5) 0.2962(19) 0.054(5) Uani 1 1 d . . . . . N5 N 0.5944(13) 0.4079(4) 0.3637(15) 0.044(4) Uani 1 1 d . . . . . C5 C 0.5697(15) 0.4136(5) 0.5163(18) 0.043(4) Uani 1 1 d . . . . . H5 H 0.523190 0.394628 0.565984 0.051 Uiso 1 1 calc R . . . . C6 C 0.6103(16) 0.4457(5) 0.598(2) 0.051(5) Uani 1 1 d . . . . . H6 H 0.592930 0.448715 0.703355 0.062 Uiso 1 1 calc R . . . . C7 C 0.678(2) 0.4740(5) 0.525(2) 0.064(6) Uani 1 1 d . . . . . H7 H 0.706141 0.496892 0.577881 0.077 Uiso 1 1 calc R . . . . C8 C 0.702(2) 0.4675(6) 0.373(2) 0.084(9) Uani 1 1 d . . . . . H8 H 0.746608 0.486494 0.320603 0.101 Uiso 1 1 calc R . . . . C9 C 0.7317(13) 0.3914(5) -0.0837(18) 0.036(4) Uani 1 1 d . U . . . C10 C 0.8152(14) 0.4145(7) -0.159(2) 0.061(6) Uani 1 1 d . . . . . H10 H 0.840526 0.439277 -0.116055 0.073 Uiso 1 1 calc R . . . . C11 C 0.8594(15) 0.3999(6) -0.2983(18) 0.051(5) Uani 1 1 d . . . . . H11 H 0.913777 0.414943 -0.351090 0.061 Uiso 1 1 calc R . . . . C12 C 0.822(2) 0.3630(7) -0.356(2) 0.076(7) Uani 1 1 d . . . . . H12 H 0.848593 0.353606 -0.451880 0.091 Uiso 1 1 calc R . . . . C13 C 0.7454(19) 0.3396(6) -0.278(2) 0.060(5) Uani 1 1 d . . . . . H13 H 0.719730 0.314483 -0.316984 0.072 Uiso 1 1 calc R . . . . C14 C 0.7091(14) 0.3546(5) -0.1398(19) 0.045(5) Uani 1 1 d . . . . . C15 C 0.4422(19) 0.2540(5) -0.020(2) 0.062(6) Uani 1 1 d . . . . . H15 H 0.486108 0.237086 -0.083246 0.074 Uiso 1 1 calc R . . . . C16 C 0.3459(19) 0.2415(6) 0.032(2) 0.059(6) Uani 1 1 d . . . . . H16 H 0.320464 0.215267 0.004301 0.070 Uiso 1 1 calc R . . . . C17 C 0.2808(14) 0.2655(5) 0.128(2) 0.042(4) Uani 1 1 d . . . . . H17 H 0.210312 0.257609 0.162127 0.051 Uiso 1 1 calc R . . . . C18 C 0.3302(16) 0.3027(5) 0.1681(19) 0.047(5) Uani 1 1 d . . . . . H18 H 0.289351 0.320120 0.233015 0.057 Uiso 1 1 calc R . . . . F1 F 0.9172(19) 0.3905(5) 0.303(2) 0.179(11) Uani 1 1 d . . . . . F2 F 1.0427(16) 0.3551(7) 0.4149(18) 0.153(8) Uani 1 1 d . . . . . F3 F 0.9154(14) 0.3239(5) 0.2989(17) 0.111(5) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr1 0.067(3) 0.034(2) 0.028(2) 0.000 0.003(2) 0.000 P1 0.088(6) 0.066(5) 0.039(4) 0.000 0.015(4) 0.000 N1 0.045(9) 0.041(8) 0.025(7) 0.009(6) -0.002(7) 0.000(7) C1 0.020(5) 0.030(5) 0.024(5) -0.002(4) -0.005(4) 0.001(4) N2 0.087(12) 0.036(8) 0.029(8) -0.006(6) 0.008(8) -0.011(8) C2 0.053(12) 0.049(10) 0.039(10) 0.004(8) 0.000(9) 0.009(9) N3 0.099(13) 0.029(7) 0.026(7) 0.005(6) 0.005(8) -0.014(8) C3 0.084(15) 0.042(10) 0.025(9) 0.012(8) -0.008(9) 0.003(10) N4 0.073(11) 0.043(8) 0.033(8) 0.000(7) 0.002(8) -0.001(8) C4 0.094(16) 0.041(10) 0.026(9) 0.015(8) -0.012(10) 0.009(11) N5 0.067(10) 0.040(8) 0.027(7) -0.006(6) -0.007(7) 0.005(7) C5 0.051(11) 0.047(10) 0.030(9) -0.005(8) -0.012(9) -0.012(8) C6 0.071(14) 0.048(11) 0.035(10) -0.010(8) -0.005(10) 0.000(10) C7 0.110(19) 0.041(10) 0.042(11) -0.004(9) -0.027(12) -0.019(11) C8 0.17(3) 0.035(10) 0.047(12) 0.005(9) -0.013(15) -0.035(13) C9 0.031(5) 0.041(5) 0.036(5) 0.000(4) -0.003(4) 0.002(4) C10 0.030(10) 0.083(14) 0.070(14) 0.029(12) 0.020(10) 0.023(10) C11 0.042(11) 0.084(14) 0.027(9) 0.010(9) 0.014(8) 0.004(10) C12 0.11(2) 0.082(16) 0.033(11) 0.006(11) 0.034(12) 0.042(15) C13 0.084(15) 0.058(11) 0.037(10) -0.001(9) -0.005(12) 0.013(12) C14 0.047(11) 0.053(10) 0.034(9) 0.017(8) 0.016(8) 0.009(9) C15 0.101(17) 0.037(10) 0.047(12) -0.011(9) 0.036(12) 0.000(11) C16 0.090(17) 0.054(12) 0.033(10) -0.004(9) -0.036(11) 0.005(11) C17 0.039(11) 0.045(10) 0.043(10) 0.005(8) -0.004(8) -0.014(8) C18 0.066(13) 0.043(10) 0.033(9) -0.007(8) 0.017(10) 0.007(9) F1 0.28(2) 0.106(11) 0.154(16) 0.061(11) 0.171(18) 0.111(14) F2 0.154(18) 0.24(2) 0.063(10) 0.000(13) -0.019(11) -0.015(16) F3 0.137(14) 0.106(11) 0.090(11) 0.009(9) 0.036(11) -0.008(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cr1 N1 84.5(7) . 3_655 ? N1 Cr1 N5 92.3(5) . 3_655 ? N1 Cr1 N5 171.8(6) . . ? N1 Cr1 N5 92.3(5) 3_655 . ? N1 Cr1 N5 171.8(6) 3_655 3_655 ? N3 Cr1 N1 87.4(5) 3_655 3_655 ? N3 Cr1 N1 95.5(6) 3_655 . ? N3 Cr1 N1 87.4(5) . . ? N3 Cr1 N1 95.5(6) . 3_655 ? N3 Cr1 N3 176.1(8) 3_655 . ? N3 Cr1 N5 91.9(6) . 3_655 ? N3 Cr1 N5 85.4(6) . . ? N3 Cr1 N5 91.9(6) 3_655 . ? N3 Cr1 N5 85.4(6) 3_655 3_655 ? N5 Cr1 N5 91.8(8) 3_655 . ? F1 P1 F1 94.3(15) 3_755 . ? F1 P1 F2 90.0(11) . . ? F1 P1 F2 96.8(12) 3_755 . ? F1 P1 F2 90.0(11) 3_755 3_755 ? F1 P1 F2 96.8(12) . 3_755 ? F1 P1 F3 176.5(9) 3_755 . ? F1 P1 F3 176.5(9) . 3_755 ? F1 P1 F3 88.9(9) 3_755 3_755 ? F1 P1 F3 88.9(9) . . ? F2 P1 F2 170.1(19) 3_755 . ? F2 P1 F3 84.7(10) 3_755 3_755 ? F2 P1 F3 88.2(11) 3_755 . ? F2 P1 F3 88.2(11) . 3_755 ? F2 P1 F3 84.7(10) . . ? F3 P1 F3 88.0(12) . 3_755 ? C1 N1 Cr1 127.1(11) . . ? C1 N1 C18 113.8(14) . . ? C18 N1 Cr1 118.0(11) . . ? N1 C1 N2 122.1(13) . . ? N1 C1 C15 125.5(15) . . ? C15 C1 N2 112.4(14) . . ? C2 N2 C1 125.5(14) . . ? N2 C2 N3 127.6(17) . . ? N2 C2 C14 122.6(16) . . ? N3 C2 C14 109.8(16) . . ? C2 N3 Cr1 126.1(12) . . ? C3 N3 Cr1 123.9(12) . . ? C3 N3 C2 108.4(15) . . ? N3 C3 C9 106.0(15) . . ? N4 C3 N3 130.5(17) . . ? N4 C3 C9 123.5(17) . . ? C3 N4 C4 123.9(17) . . ? N5 C4 N4 123.6(17) . . ? N5 C4 C8 121.2(17) . . ? C8 C4 N4 115.2(19) . . ? C4 N5 Cr1 125.6(11) . . ? C4 N5 C5 118.4(15) . . ? C5 N5 Cr1 115.3(12) . . ? C6 C5 N5 122.0(17) . . ? C5 C6 C7 119.2(17) . . ? C8 C7 C6 117.7(17) . . ? C7 C8 C4 121(2) . . ? C10 C9 C3 129.3(17) . . ? C14 C9 C3 112.1(15) . . ? C14 C9 C10 117.3(16) . . ? C11 C10 C9 119(2) . . ? C12 C11 C10 118.8(18) . . ? C13 C12 C11 121.5(17) . . ? C14 C13 C12 116.9(19) . . ? C9 C14 C2 103.0(15) . . ? C9 C14 C13 125.4(17) . . ? C13 C14 C2 130.9(18) . . ? C16 C15 C1 117.1(17) . . ? C15 C16 C17 122.4(18) . . ? C16 C17 C18 113.3(17) . . ? N1 C18 C17 126.7(16) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr1 N1 2.095(14) 3_655 ? Cr1 N1 2.095(13) . ? Cr1 N3 1.997(15) . ? Cr1 N3 1.997(15) 3_655 ? Cr1 N5 2.125(14) . ? Cr1 N5 2.125(14) 3_655 ? P1 F1 1.521(14) 3_755 ? P1 F1 1.521(14) . ? P1 F2 1.542(16) . ? P1 F2 1.542(16) 3_755 ? P1 F3 1.613(16) . ? P1 F3 1.613(16) 3_755 ? N1 C1 1.321(19) . ? N1 C18 1.33(2) . ? C1 N2 1.42(2) . ? C1 C15 1.39(2) . ? N2 C2 1.32(2) . ? C2 N3 1.37(2) . ? C2 C14 1.48(2) . ? N3 C3 1.37(2) . ? C3 N4 1.30(2) . ? C3 C9 1.45(2) . ? N4 C4 1.39(2) . ? C4 N5 1.34(2) . ? C4 C8 1.38(3) . ? N5 C5 1.38(2) . ? C5 C6 1.37(2) . ? C6 C7 1.40(3) . ? C7 C8 1.38(3) . ? C9 C10 1.43(2) . ? C9 C14 1.34(2) . ? C10 C11 1.42(3) . ? C11 C12 1.40(3) . ? C12 C13 1.39(3) . ? C13 C14 1.38(2) . ? C15 C16 1.33(3) . ? C16 C17 1.40(3) . ? C17 C18 1.41(2) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cr1 N1 C1 N2 -21(2) . . . . ? Cr1 N1 C1 C15 155.4(15) . . . . ? Cr1 N1 C18 C17 -162.0(14) . . . . ? Cr1 N3 C3 N4 16(3) . . . . ? Cr1 N3 C3 C9 -165.2(11) . . . . ? Cr1 N5 C5 C6 -169.1(14) . . . . ? N1 C1 N2 C2 2(2) . . . . ? N1 C1 C15 C16 10(3) . . . . ? C1 N1 C18 C17 7(2) . . . . ? C1 N2 C2 N3 14(3) . . . . ? C1 N2 C2 C14 -164.6(15) . . . . ? C1 C15 C16 C17 -1(3) . . . . ? N2 C1 C15 C16 -172.6(16) . . . . ? N2 C2 N3 Cr1 -9(3) . . . . ? N2 C2 N3 C3 -175.2(18) . . . . ? N2 C2 C14 C9 171.6(17) . . . . ? N2 C2 C14 C13 1(3) . . . . ? C2 N3 C3 N4 -177(2) . . . . ? C2 N3 C3 C9 1(2) . . . . ? N3 C2 C14 C9 -8(2) . . . . ? N3 C2 C14 C13 -178.5(19) . . . . ? N3 C3 N4 C4 6(3) . . . . ? N3 C3 C9 C10 -173.2(17) . . . . ? N3 C3 C9 C14 -6(2) . . . . ? C3 N4 C4 N5 -5(3) . . . . ? C3 N4 C4 C8 173(2) . . . . ? C3 C9 C10 C11 174.2(17) . . . . ? C3 C9 C14 C2 8.3(19) . . . . ? C3 C9 C14 C13 179.9(18) . . . . ? N4 C3 C9 C10 6(3) . . . . ? N4 C3 C9 C14 172.3(18) . . . . ? N4 C4 N5 Cr1 -16(3) . . . . ? N4 C4 N5 C5 174.1(17) . . . . ? N4 C4 C8 C7 -175(2) . . . . ? C4 N5 C5 C6 2(3) . . . . ? N5 C4 C8 C7 4(4) . . . . ? N5 C5 C6 C7 1(3) . . . . ? C5 C6 C7 C8 -1(3) . . . . ? C6 C7 C8 C4 -1(4) . . . . ? C8 C4 N5 Cr1 165.9(17) . . . . ? C8 C4 N5 C5 -4(3) . . . . ? C9 C3 N4 C4 -172.5(17) . . . . ? C9 C10 C11 C12 -1(3) . . . . ? C10 C9 C14 C2 176.8(15) . . . . ? C10 C9 C14 C13 -12(3) . . . . ? C10 C11 C12 C13 -3(3) . . . . ? C11 C12 C13 C14 0(3) . . . . ? C12 C13 C14 C2 176.8(19) . . . . ? C12 C13 C14 C9 8(3) . . . . ? C14 C2 N3 Cr1 169.8(11) . . . . ? C14 C2 N3 C3 4(2) . . . . ? C14 C9 C10 C11 8(2) . . . . ? C15 C1 N2 C2 -174.9(18) . . . . ? C15 C16 C17 C18 -3(3) . . . . ? C16 C17 C18 N1 0(3) . . . . ? C18 N1 C1 N2 170.3(14) . . . . ? C18 N1 C1 C15 -13(2) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.302 0.750 11.8 0.3 ? 2 0.000 0.500 -0.218 149.0 49.0 ? 3 0.000 0.698 0.250 11.8 0.3 ? 4 0.500 0.000 -0.281 149.0 49.0 ? 5 0.500 0.198 0.250 11.8 0.3 ? 6 0.500 0.802 0.750 11.8 0.3 ?