#------------------------------------------------------------------------------ #$Date: 2023-05-05 05:29:15 +0300 (Fri, 05 May 2023) $ #$Revision: 283327 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711611.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_7711611 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_issue 9 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 2561 _journal_page_last 2565 _journal_paper_doi 10.1039/d2dt02872g _journal_volume 52 _journal_year 2023 _chemical_formula_moiety 'C40 H32 Cr N10 O4, F6 P, 0.341(H2 O)' _chemical_formula_sum 'C40 H32.69 Cr F6 N10 O4.34 P' _chemical_formula_weight 919.94 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2021-05-28 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2022-07-19 deposited with the CCDC. 2022-10-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.583(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.7669(7) _cell_length_b 20.9991(12) _cell_length_c 15.8721(9) _cell_measurement_reflns_used 9448 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 68.38 _cell_measurement_theta_min 3.59 _cell_volume 4078.2(4) _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _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 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE' _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 0.0546 _diffrn_reflns_av_unetI/netI 0.0260 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 76035 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.477 _diffrn_reflns_theta_min 3.588 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.11 _diffrn_source_power 0.0555 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.417 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.4310 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1423 before and 0.0775 after correction. The Ratio of minimum to maximum transmission is 0.5723. The \l/2 correction factor is Not present. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.498 _exptl_crystal_description block _exptl_crystal_F_000 1882 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.790 _refine_diff_density_min -0.452 _refine_diff_density_rms 0.053 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 576 _refine_ls_number_reflns 7491 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0369 _refine_ls_R_factor_gt 0.0357 _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^)+(0.0564P)^2^+2.4693P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0979 _refine_ls_wR_factor_ref 0.0989 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7184 _reflns_number_total 7491 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2dt02872g2.cif _cod_data_source_block cxy3289_0m _cod_depositor_comments 'Adding full bibliography for 7711611--7711615.cif.' _cod_database_code 7711611 _shelx_shelxl_version_number 2018/3 _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 0.520 _shelx_estimated_absorpt_t_min 0.357 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Others Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1) 3.a Free rotating group: O5(H5A,H5B) 3.b Aromatic/amide H refined with riding coordinates: C1(H1), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C38(H38), C39(H39) 3.c Idealised Me refined as rotating group: C3(H3A,H3B,H3C), C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL cxy3289_0m_a.res in P2(1)/c cxy3289_0m.res created by SHELXL-2018/3 at 13:01:57 on 28-May-2021 CELL 1.54178 12.7669 20.9991 15.8721 90 106.583 90 ZERR 4 0.0007 0.0012 0.0009 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cr F N O P UNIT 160 130.75 4 24 40 17.38 4 L.S. 20 PLAN 40 0 0 SIZE 0.36 0.22 0.38 TEMP -173.15 CONF HTAB BOND $H fmap 2 acta MORE -1 ABIN REM REM REM WGHT 0.056400 2.469300 FVAR 0.21292 0.34130 CR1 3 0.321955 0.651760 0.647253 11.00000 0.01760 0.01521 = 0.01666 -0.00142 0.00517 -0.00001 P1 7 0.777043 0.652955 0.849195 11.00000 0.02422 0.02456 = 0.02720 0.00241 0.01050 0.00017 F1 4 0.860262 0.707679 0.896690 11.00000 0.04928 0.03997 = 0.04074 -0.01021 0.01466 -0.01415 F2 4 0.677610 0.702120 0.831873 11.00000 0.03991 0.03866 = 0.07451 0.02006 0.02991 0.01319 F3 4 0.795845 0.673142 0.757289 11.00000 0.03125 0.04912 = 0.02819 0.00778 0.00871 -0.00688 F4 4 0.758716 0.633050 0.941189 11.00000 0.04602 0.04738 = 0.03465 0.00631 0.02112 0.00040 F5 4 0.875982 0.603588 0.865964 11.00000 0.03630 0.04051 = 0.03986 0.00329 0.01330 0.01206 F6 4 0.693010 0.599145 0.799968 11.00000 0.04082 0.04149 = 0.04099 0.00448 0.00489 -0.01441 O1 6 0.527806 0.570745 0.962415 11.00000 0.03479 0.02190 = 0.02013 0.00160 0.00193 -0.00069 O2 6 0.681559 0.713500 0.574271 11.00000 0.02277 0.02678 = 0.03016 0.00801 0.00937 -0.00021 N1 5 0.243300 0.637279 0.512041 11.00000 0.02402 0.02198 = 0.02004 -0.00275 0.00403 0.00397 O3 6 0.140925 0.497090 0.385799 11.00000 0.05672 0.02900 = 0.02921 -0.00914 0.00029 0.00102 N3 5 0.403574 0.787416 0.766899 11.00000 0.02864 0.01695 = 0.02739 -0.00243 0.00868 -0.00174 N4 5 0.409988 0.671991 0.777810 11.00000 0.01943 0.01703 = 0.01940 -0.00254 0.00602 -0.00152 N5 5 0.339433 0.743033 0.620273 11.00000 0.02141 0.01834 = 0.02139 0.00066 0.00757 0.00185 N6 5 0.467847 0.623389 0.623004 11.00000 0.02090 0.01854 = 0.01709 -0.00001 0.00489 0.00031 N7 5 0.443515 0.508753 0.631138 11.00000 0.02701 0.01784 = 0.02526 -0.00290 0.00894 0.00022 N8 5 0.160495 0.573943 0.751382 11.00000 0.02223 0.02313 = 0.02421 0.00064 0.00727 -0.00113 N9 5 0.173901 0.672032 0.674554 11.00000 0.01875 0.02117 = 0.02050 -0.00214 0.00527 -0.00065 O4 6 -0.003602 0.812335 0.653693 11.00000 0.02782 0.02808 = 0.04806 0.00383 0.01698 0.00772 N11 5 0.300933 0.561826 0.677505 11.00000 0.01918 0.01841 = 0.01904 -0.00313 0.00471 -0.00156 C1 1 0.206872 0.578073 0.485793 11.00000 0.03594 0.02275 = 0.02524 -0.00247 0.00037 0.00394 AFIX 43 H1 2 0.203997 0.547867 0.529637 11.00000 -1.20000 AFIX 0 C2 1 0.173477 0.558812 0.398768 11.00000 0.03608 0.02688 = 0.03079 -0.00780 -0.00002 0.00770 C3 1 0.120691 0.472814 0.297354 11.00000 0.04530 0.04247 = 0.03281 -0.01449 -0.00091 0.00173 AFIX 137 H3A 2 0.056641 0.494164 0.258644 11.00000 -1.50000 H3B 2 0.107156 0.426868 0.297115 11.00000 -1.50000 H3C 2 0.184560 0.480955 0.276352 11.00000 -1.50000 AFIX 0 C4 1 0.176607 0.601583 0.333925 11.00000 0.05638 0.04299 = 0.02149 -0.00692 0.00257 0.01020 AFIX 43 H4 2 0.156521 0.589413 0.273785 11.00000 -1.20000 AFIX 0 C5 1 0.209720 0.662268 0.359310 11.00000 0.05233 0.04046 = 0.02193 0.00107 0.00774 0.00397 AFIX 43 H5 2 0.211433 0.692881 0.315655 11.00000 -1.20000 AFIX 0 C6 1 0.241191 0.680626 0.447790 11.00000 0.02611 0.02961 = 0.02214 0.00107 0.00674 0.00555 N12 5 0.261637 0.744719 0.462018 11.00000 0.02835 0.02829 = 0.02385 0.00284 0.00836 0.00149 C8 1 0.300168 0.771037 0.537708 11.00000 0.02049 0.02408 = 0.02608 0.00657 0.01080 0.00282 C9 1 0.302724 0.840380 0.548093 11.00000 0.02466 0.02347 = 0.03309 0.00622 0.01226 0.00193 C10 1 0.267447 0.888838 0.486733 11.00000 0.03362 0.03110 = 0.03888 0.01316 0.01320 0.00321 AFIX 43 H10 2 0.240618 0.879981 0.425643 11.00000 -1.20000 AFIX 0 C11 1 0.273144 0.950588 0.518594 11.00000 0.04532 0.02600 = 0.05694 0.01717 0.01890 0.00758 AFIX 43 H11 2 0.248218 0.984696 0.478565 11.00000 -1.20000 AFIX 0 C12 1 0.314492 0.963742 0.607769 11.00000 0.05544 0.01864 = 0.06465 0.00532 0.02745 0.00381 AFIX 43 H12 2 0.318901 1.006736 0.627094 11.00000 -1.20000 AFIX 0 C13 1 0.349641 0.915376 0.669523 11.00000 0.04588 0.01925 = 0.04581 0.00027 0.02022 0.00015 AFIX 43 H13 2 0.377199 0.924306 0.730544 11.00000 -1.20000 AFIX 0 C14 1 0.342380 0.853176 0.637342 11.00000 0.02785 0.01961 = 0.03505 0.00279 0.01350 0.00040 C15 1 0.365788 0.791427 0.682847 11.00000 0.02340 0.01582 = 0.02825 -0.00112 0.01043 -0.00040 C16 1 0.430664 0.731080 0.813685 11.00000 0.02081 0.01941 = 0.02362 -0.00327 0.00832 -0.00242 C17 1 0.484355 0.738309 0.903105 11.00000 0.02736 0.02144 = 0.02498 -0.00646 0.00818 -0.00344 AFIX 43 H17 2 0.496893 0.780017 0.927057 11.00000 -1.20000 AFIX 0 C18 1 0.519547 0.687027 0.957416 11.00000 0.02680 0.02633 = 0.02020 -0.00397 0.00616 -0.00307 AFIX 43 H18 2 0.555667 0.692539 1.018185 11.00000 -1.20000 AFIX 0 C19 1 0.500361 0.626853 0.920191 11.00000 0.02057 0.02220 = 0.02223 0.00015 0.00719 -0.00021 C20 1 0.583446 0.574240 1.054467 11.00000 0.04357 0.03022 = 0.02013 0.00232 0.00146 0.00100 AFIX 137 H20A 2 0.652866 0.596858 1.063135 11.00000 -1.50000 H20B 2 0.597712 0.531096 1.078552 11.00000 -1.50000 H20C 2 0.537822 0.597158 1.084685 11.00000 -1.50000 AFIX 0 C21 1 0.447349 0.621827 0.831307 11.00000 0.02135 0.01773 = 0.02216 -0.00250 0.00501 -0.00255 AFIX 43 H21 2 0.436500 0.580409 0.806239 11.00000 -1.20000 AFIX 0 C22 1 0.534404 0.670119 0.611250 11.00000 0.02205 0.01955 = 0.02002 0.00334 0.00432 0.00148 AFIX 43 H22 2 0.517288 0.712647 0.622895 11.00000 -1.20000 AFIX 0 C23 1 0.626260 0.660050 0.583239 11.00000 0.02095 0.02482 = 0.01843 0.00439 0.00285 -0.00045 C24 1 0.651792 0.598346 0.565513 11.00000 0.02513 0.03100 = 0.03357 -0.00230 0.01438 0.00130 AFIX 43 H24 2 0.711972 0.589609 0.543323 11.00000 -1.20000 AFIX 0 C25 1 0.586732 0.550083 0.581233 11.00000 0.03006 0.02341 = 0.03393 -0.00327 0.01386 0.00211 AFIX 43 H25 2 0.604081 0.507265 0.571269 11.00000 -1.20000 AFIX 0 C26 1 0.496178 0.562178 0.611330 11.00000 0.02379 0.02001 = 0.02080 -0.00258 0.00644 0.00097 C27 1 0.361395 0.509874 0.663228 11.00000 0.02400 0.01727 = 0.01986 -0.00316 0.00367 -0.00126 C28 1 0.319243 0.452139 0.695167 11.00000 0.02568 0.01940 = 0.02307 -0.00070 0.00382 -0.00346 C29 1 0.238339 0.471593 0.732081 11.00000 0.02268 0.02169 = 0.02257 0.00113 0.00171 -0.00416 C30 1 0.182193 0.428001 0.769196 11.00000 0.02506 0.02946 = 0.03216 0.00450 0.00547 -0.00580 AFIX 43 H30 2 0.126273 0.441235 0.794008 11.00000 -1.20000 AFIX 0 C31 1 0.211488 0.364297 0.768376 11.00000 0.03307 0.02706 = 0.03834 0.00622 0.00438 -0.01097 AFIX 43 H31 2 0.174526 0.333341 0.792954 11.00000 -1.20000 AFIX 0 C32 1 0.293509 0.344831 0.732479 11.00000 0.04353 0.01918 = 0.03832 0.00053 0.00535 -0.00557 AFIX 43 H32 2 0.311959 0.300959 0.733380 11.00000 -1.20000 AFIX 0 C33 1 0.349154 0.388601 0.695176 11.00000 0.03681 0.02021 = 0.03358 -0.00306 0.00845 -0.00164 AFIX 43 H33 2 0.405414 0.375466 0.670684 11.00000 -1.20000 AFIX 0 C34 1 0.228200 0.541207 0.721278 11.00000 0.01847 0.02091 = 0.01948 -0.00006 0.00205 -0.00351 C35 1 0.135212 0.637284 0.731261 11.00000 0.01981 0.02406 = 0.02100 -0.00219 0.00398 -0.00166 C36 1 0.125008 0.729127 0.646756 11.00000 0.02087 0.02422 = 0.02385 -0.00016 0.00522 0.00001 AFIX 43 H36 2 0.146585 0.751754 0.602622 11.00000 -1.20000 AFIX 0 C37 1 0.045953 0.755525 0.679551 11.00000 0.02130 0.02431 = 0.03222 -0.00272 0.00659 0.00159 C38 1 0.014897 0.722771 0.745390 11.00000 0.02489 0.02967 = 0.03631 -0.00606 0.01393 -0.00018 AFIX 43 H38 2 -0.035123 0.741125 0.772712 11.00000 -1.20000 AFIX 0 C39 1 0.058301 0.663700 0.769446 11.00000 0.02374 0.02937 = 0.02775 -0.00154 0.01126 -0.00311 AFIX 43 H39 2 0.036188 0.640171 0.812565 11.00000 -1.20000 AFIX 0 C40 1 0.025214 0.846413 0.585046 11.00000 0.03328 0.03095 = 0.04437 0.00767 0.01207 0.00886 AFIX 137 H40A 2 0.102063 0.859362 0.605689 11.00000 -1.50000 H40B 2 -0.021065 0.884294 0.569166 11.00000 -1.50000 H40C 2 0.014303 0.818831 0.533451 11.00000 -1.50000 AFIX 0 C41 1 0.774536 0.706244 0.542004 11.00000 0.02567 0.04087 = 0.03972 0.00352 0.01492 -0.00471 AFIX 137 H41A 2 0.828538 0.678809 0.582000 11.00000 -1.50000 H41B 2 0.807010 0.748086 0.538457 11.00000 -1.50000 H41C 2 0.751830 0.686859 0.483423 11.00000 -1.50000 AFIX 6 O5 6 0.435560 0.605602 0.398969 21.00000 0.03533 0.01843 = 0.03066 0.00478 0.01192 0.00583 H5A 2 0.472535 0.574869 0.384241 21.00000 -1.50000 H5B 2 0.400252 0.623102 0.349276 21.00000 -1.50000 AFIX 0 HKLF 4 REM cxy3289_0m_a.res in P2(1)/c REM wR2 = 0.0989, GooF = S = 1.039, Restrained GooF = 1.039 for all data REM R1 = 0.0357 for 7184 Fo > 4sig(Fo) and 0.0369 for all 7491 data REM 576 parameters refined using 0 restraints END WGHT 0.0564 2.4694 REM Instructions for potential hydrogen bonds HTAB C1 N11 EQIV $1 x, -y+3/2, z+1/2 HTAB C17 O5_$1 HTAB C18 O2_$1 EQIV $2 -x+1, -y+1, -z+2 HTAB C20 O1_$2 HTAB C21 N11 HTAB C22 N5 EQIV $3 -x+1, -y+1, -z+1 HTAB C24 O3_$3 HTAB C25 O5_$3 HTAB C36 N5 EQIV $4 x-1, y, z HTAB C38 F3_$4 HTAB C39 F5_$4 EQIV $5 x-1, -y+3/2, z-1/2 HTAB C40 F1_$5 REM Highest difference peak 0.790, deepest hole -0.452, 1-sigma level 0.053 Q1 1 0.0652 0.4955 0.3937 11.00000 0.05 0.79 Q2 1 0.7382 0.7121 0.8819 11.00000 0.05 0.57 Q3 1 0.2206 0.6544 0.6375 11.00000 0.05 0.53 Q4 1 0.9076 0.6689 0.8942 11.00000 0.05 0.49 Q5 1 0.8225 0.5891 0.8035 11.00000 0.05 0.46 Q6 1 0.6717 0.6399 0.8205 11.00000 0.05 0.44 Q7 1 0.4149 0.6488 0.6589 11.00000 0.05 0.41 Q8 1 0.1182 0.5504 0.4213 11.00000 0.05 0.33 Q9 1 0.1305 0.5836 0.3604 11.00000 0.05 0.29 Q10 1 0.2952 0.4595 0.7288 11.00000 0.05 0.26 Q11 1 0.3363 0.5393 0.6793 11.00000 0.05 0.25 Q12 1 0.1599 0.5691 0.5198 11.00000 0.05 0.25 Q13 1 0.8004 0.6016 0.9343 11.00000 0.05 0.25 Q14 1 0.2259 0.4526 0.7546 11.00000 0.05 0.24 Q15 1 0.3602 0.4764 0.6932 11.00000 0.05 0.23 Q16 1 0.4360 0.6505 0.8020 11.00000 0.05 0.21 Q17 1 0.6008 0.5778 0.5622 11.00000 0.05 0.21 Q18 1 0.2395 0.5009 0.7386 11.00000 0.05 0.21 Q19 1 0.3810 0.5118 0.6177 11.00000 0.05 0.21 Q20 1 0.0552 0.7348 0.6466 11.00000 0.05 0.21 Q21 1 0.1752 0.6329 0.3591 11.00000 0.05 0.20 Q22 1 0.1595 0.6074 0.7462 11.00000 0.05 0.20 Q23 1 0.4308 0.5067 0.6683 11.00000 0.05 0.20 Q24 1 0.5679 0.5573 0.6160 11.00000 0.05 0.19 Q25 1 0.3356 0.3677 0.7286 11.00000 0.05 0.19 Q26 1 0.3305 0.8488 0.5923 11.00000 0.05 0.19 Q27 1 0.3429 0.4265 0.7017 11.00000 0.05 0.19 Q28 1 0.3191 0.7213 0.6329 11.00000 0.05 0.19 Q29 1 0.2208 0.5659 0.7572 11.00000 0.05 0.19 Q30 1 0.2910 0.5541 0.7151 11.00000 0.05 0.18 Q31 1 0.3280 0.5821 0.6856 11.00000 0.05 0.18 Q32 1 0.3120 0.6382 0.5407 11.00000 0.05 0.18 Q33 1 0.5950 0.6656 0.6078 11.00000 0.05 0.18 Q34 1 0.2935 0.8598 0.5212 11.00000 0.05 0.18 Q35 1 0.4658 0.7320 0.8566 11.00000 0.05 0.18 Q36 1 0.6627 0.6533 0.8784 11.00000 0.05 0.17 Q37 1 0.3637 0.8829 0.6560 11.00000 0.05 0.17 Q38 1 0.0181 0.4956 0.1950 11.00000 0.05 0.17 Q39 1 0.4919 0.6282 0.8799 11.00000 0.05 0.17 Q40 1 0.6644 0.5804 1.0619 11.00000 0.05 0.17 ; _shelx_res_checksum 50012 _shelx_fab_file ; -15 0 2 -0.7358 0.0504 -15 0 4 -0.1099 -0.1195 -15 0 6 0.2176 -0.1672 -15 0 8 0.1095 -0.0079 -15 1 2 -0.0354 0.6002 -15 1 3 0.1346 -0.0502 -15 1 4 -0.0643 0.1188 -15 1 5 -0.0895 -0.0349 -15 1 6 -0.1871 -0.3084 -15 1 7 0.3680 0.1048 -15 1 8 -0.0513 -0.4099 -15 1 9 0.7347 0.1923 -15 2 2 -0.4028 0.0934 -15 2 3 0.1133 0.2923 -15 2 4 -0.1084 0.0496 -15 2 5 -0.0329 0.1674 -15 2 6 0.2323 0.0443 -15 2 7 -0.2344 -0.0907 -15 2 8 0.1319 0.2109 -15 2 9 -0.0807 -0.0826 -15 3 2 -0.1363 0.0553 -15 3 3 0.3409 0.0020 -15 3 4 -0.1134 0.0318 -15 3 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-1.1239 0.0781 10 1 2 0.2159 -0.1601 10 1 3 -0.0918 0.0847 10 1 4 -0.0173 -0.1606 10 1 5 -0.4065 0.0780 10 1 6 -0.0885 0.1685 10 1 7 -0.3213 0.2912 10 1 8 -0.0492 0.4392 10 1 9 0.4064 0.4881 10 1 10 -0.0023 0.2519 10 2 0 0.3273 0.1627 10 2 1 0.0371 -0.0250 10 2 2 -0.4215 -0.0169 10 2 3 0.0762 -0.1556 10 2 4 -0.9935 0.0099 10 2 5 -0.0171 0.1236 10 2 6 0.1594 0.0698 10 2 7 0.0090 0.3939 10 2 8 0.1732 0.0951 10 2 9 -0.0783 -0.0634 10 2 10 -0.0311 0.1397 10 3 0 -0.0497 -0.0042 10 3 1 -0.4833 -0.1565 10 3 2 0.0033 -0.0521 10 3 3 0.0101 -0.1333 10 3 4 0.0217 -0.0879 10 3 5 -0.5789 0.0219 10 3 6 0.0770 0.0778 10 3 7 -0.7736 -0.3164 10 3 8 -0.0137 0.2662 10 3 9 0.1048 -0.6940 10 3 10 -0.0869 0.1125 10 4 0 0.8275 0.0528 10 4 1 -0.0163 0.0169 10 4 2 0.1532 -0.1489 10 4 3 0.0291 0.0455 10 4 4 -0.5445 -0.1025 10 4 5 0.1177 -0.0553 10 4 6 0.0309 -0.1272 10 4 7 0.0374 -0.0628 10 4 8 -0.2579 -0.4942 10 4 9 -0.1560 0.1263 10 4 10 -0.1709 -0.3821 10 5 0 0.4960 0.0632 10 5 1 -0.3339 -0.0828 10 5 2 0.1578 0.0860 10 5 3 0.3686 -0.0363 10 5 4 0.0840 -0.0606 10 5 5 -0.5076 0.1765 10 5 6 -0.1155 -0.3430 10 5 7 -0.9764 0.2860 10 5 8 -0.1039 -0.0521 10 5 9 -0.0911 0.1152 10 6 0 0.5135 -0.0344 10 6 1 0.0993 0.0802 10 6 2 -0.1081 0.0055 10 6 3 0.2041 0.1031 10 6 4 -0.8363 0.0413 10 6 5 0.2785 0.1543 10 6 6 -0.1023 0.2886 10 6 7 0.2237 0.1367 10 6 8 -0.1125 0.4931 10 6 9 0.0019 0.1856 10 7 0 0.1532 0.0283 10 7 1 -0.5274 -0.1064 10 7 2 -0.0825 -0.0218 10 7 3 0.0177 0.0359 10 7 4 0.1263 0.0254 10 7 5 -0.5393 0.2538 10 7 6 0.2830 -0.0727 10 7 7 -0.6709 0.4818 10 7 8 0.1185 -0.2793 10 7 9 0.1125 0.3129 10 8 0 0.6465 -0.0901 10 8 1 -0.3996 -0.1561 10 8 2 0.1708 -0.0150 10 8 3 -0.0236 0.0214 10 8 4 -0.1428 -0.0261 10 8 5 0.5633 0.1816 10 8 6 0.3820 -0.1950 10 8 7 0.5802 0.0292 10 8 8 0.1240 -0.1610 10 8 9 0.0123 -0.3049 10 9 0 0.1428 -0.0873 10 9 1 -0.1996 0.0635 10 9 2 -0.0817 -0.0632 10 9 3 0.8586 -0.0040 10 9 4 -0.1015 -0.0513 10 9 5 0.4679 -0.1572 10 9 6 -0.1673 -0.2673 10 9 7 -0.3158 -0.0670 10 9 8 -0.1084 -0.4477 10 10 0 0.5655 0.1267 10 10 1 0.1379 -0.1102 10 10 2 0.7269 0.0895 10 10 3 0.2270 0.0610 10 10 4 0.5791 -0.2153 10 10 5 -0.0615 0.1282 10 10 6 0.7298 -0.4364 10 10 7 0.1090 0.1608 10 10 8 0.2743 -0.1315 10 11 0 0.6887 -0.0309 10 11 1 -0.1094 0.1834 10 11 2 0.4803 -0.0207 10 11 3 0.5613 -0.2071 10 11 4 -0.2776 0.0998 10 11 5 0.3589 -0.2998 10 11 6 -0.6377 0.1193 10 11 7 0.0397 0.0538 10 12 0 0.6574 0.1192 10 12 1 0.1034 -0.1488 10 12 2 0.5544 -0.0766 10 12 3 0.0292 0.1811 10 12 4 0.0710 -0.2813 10 12 5 -0.0139 0.4691 10 12 6 0.4215 -0.3999 10 12 7 0.2838 0.3466 10 13 0 0.0972 -0.1019 10 13 1 -0.1392 0.0703 10 13 2 -0.0442 -0.0688 10 13 3 0.1654 -0.2517 10 13 4 -0.3195 0.3133 10 13 5 0.0858 -0.3378 10 13 6 -0.3944 0.3933 10 14 0 0.6652 -0.0500 10 14 1 -0.4842 0.0620 10 14 2 0.6459 -0.1051 10 14 3 -0.3461 0.3303 10 14 4 0.1925 -0.0556 10 14 5 -0.1893 0.5337 10 14 6 -0.0400 -0.2728 10 15 0 -0.0036 0.0257 10 15 1 0.0551 -0.0816 10 15 2 0.0756 0.0929 10 15 3 0.2308 -0.2418 10 15 4 -0.3397 0.2978 10 15 5 0.0695 -0.1593 10 16 0 0.7452 -0.1575 10 16 1 -0.1603 0.3084 10 16 2 0.5996 -0.3415 10 16 3 -0.3244 0.5744 10 16 4 -0.0851 -0.0635 10 17 0 0.2146 -0.1218 10 17 1 -0.1084 -0.1461 10 17 2 0.0440 0.2815 10 17 3 -0.1702 -0.4537 10 18 0 0.2047 -0.0944 10 18 1 -0.3933 0.4754 11 0 0 -0.3739 0.0955 11 0 2 -0.2021 0.0585 11 0 4 -0.4428 0.0668 11 0 6 0.2229 0.3170 11 0 8 0.1011 0.6298 11 1 0 0.1628 -0.1028 11 1 1 -0.8715 0.0032 11 1 2 0.2678 -0.1600 11 1 3 -0.0786 0.0980 11 1 4 -0.1336 0.1880 11 1 5 -0.2097 0.1551 11 1 6 -0.1888 0.5433 11 1 7 -0.1831 0.3904 11 1 8 -0.0841 0.5189 11 2 0 0.1039 0.0554 11 2 1 0.3335 -0.1426 11 2 2 -0.3943 -0.0465 11 2 3 0.0407 -0.0395 11 2 4 -0.7909 0.0545 11 2 5 -0.2129 0.4598 11 2 6 0.1422 0.1226 11 2 7 -0.1488 0.6220 11 2 8 0.1074 0.1679 11 3 0 0.1601 -0.0432 11 3 1 -0.3892 -0.2709 11 3 2 0.0923 -0.0251 11 3 3 -0.1295 -0.1330 11 3 4 -0.0015 -0.0102 11 3 5 -0.2892 -0.0543 11 3 6 -0.0484 0.1570 11 3 7 -0.3624 -0.5093 11 3 8 -0.1207 0.2527 11 4 0 0.5587 0.0049 11 4 1 0.1013 -0.0155 11 4 2 0.0097 -0.1540 11 4 3 0.1426 -0.0271 11 4 4 -0.5246 -0.0917 11 4 5 0.0516 -0.1326 11 4 6 0.0702 -0.1750 11 4 7 -0.1072 -0.0816 11 4 8 -0.0467 -0.5515 11 5 0 0.4704 0.1197 11 5 1 -0.2253 -0.0400 11 5 2 0.2246 0.0105 11 5 3 0.1696 0.1166 11 5 4 0.2072 -0.3071 11 5 5 -0.4244 0.3020 11 5 6 -0.0715 -0.5457 11 5 7 -0.6411 0.2511 11 5 8 -0.1695 -0.1233 11 6 0 0.2394 0.0329 11 6 1 0.3071 0.0680 11 6 2 -0.1922 0.1485 11 6 3 0.4026 -0.0091 11 6 4 -0.9083 0.2625 11 6 5 0.3024 -0.0172 11 6 6 -0.1302 0.5198 11 6 7 0.1158 0.0352 11 6 8 0.0820 0.6021 11 7 0 0.2727 0.0915 11 7 1 -0.3440 0.0027 11 7 2 0.0831 -0.0767 11 7 3 -0.1091 0.2661 11 7 4 0.3565 -0.1695 11 7 5 -0.5731 0.5019 11 7 6 0.4202 -0.2583 11 7 7 -0.5166 0.6065 11 8 0 0.4196 -0.0385 11 8 1 -0.1544 -0.1697 11 8 2 0.0678 0.0017 11 8 3 0.2160 0.0127 11 8 4 -0.3223 -0.0090 11 8 5 0.6874 0.1056 11 8 6 0.1973 -0.1247 11 8 7 0.5369 -0.0712 11 9 0 0.1161 -0.0881 11 9 1 -0.0816 0.0518 11 9 2 -0.1009 -0.0905 11 9 3 0.7833 -0.0582 11 9 4 0.0152 -0.1512 11 9 5 0.3176 -0.2116 11 9 6 0.0820 -0.3726 11 9 7 -0.3861 -0.0881 11 10 0 0.2631 0.1300 11 10 1 0.1781 -0.1120 11 10 2 0.5379 -0.0746 11 10 3 0.1806 0.1450 11 10 4 0.4724 -0.4204 11 10 5 -0.1042 0.2029 11 10 6 0.5506 -0.4992 11 11 0 0.6156 -0.0020 11 11 1 -0.1631 0.0893 11 11 2 0.3505 0.0789 11 11 3 0.5496 -0.3291 11 11 4 -0.4215 0.2090 11 11 5 0.4052 -0.3228 11 11 6 -0.6193 0.2028 11 12 0 0.3566 0.1284 11 12 1 0.2245 -0.1042 11 12 2 0.2524 -0.1972 11 12 3 0.0528 0.3973 11 12 4 -0.0563 -0.3706 11 12 5 -0.1521 0.6721 11 13 0 0.1518 -0.0979 11 13 1 -0.1963 0.0248 11 13 2 -0.0933 0.0804 11 13 3 0.0241 -0.2796 11 13 4 -0.3760 0.4722 11 14 0 0.4985 -0.0102 11 14 1 -0.4781 0.0670 11 14 2 0.3360 -0.0947 11 14 3 -0.3660 0.4473 11 15 0 -0.1058 0.1565 11 15 1 -0.0906 -0.1270 11 15 2 -0.2278 0.2207 11 16 0 0.5155 -0.2365 11 16 1 -0.3326 0.4075 12 0 0 -0.5113 0.0495 12 0 2 0.0090 0.0915 12 0 4 -0.4225 0.2346 12 0 6 -0.1561 0.5099 12 1 0 0.3157 -0.2526 12 1 1 -0.5646 -0.0645 12 1 2 0.1752 0.0872 12 1 3 -0.0923 0.0925 12 1 4 -0.2343 0.6648 12 1 5 -0.1422 0.1357 12 1 6 -0.1561 0.7388 12 1 7 -0.1429 0.3032 12 2 0 -0.0947 -0.0755 12 2 1 0.4231 -0.1295 12 2 2 -0.2676 -0.0840 12 2 3 -0.1106 0.1657 12 2 4 -0.5210 -0.0219 12 2 5 -0.3085 0.6848 12 2 6 0.0974 -0.0143 12 2 7 -0.0961 0.6544 12 3 0 0.2322 -0.0003 12 3 1 -0.3102 -0.3821 12 3 2 0.0604 0.1475 12 3 3 -0.1334 -0.2966 12 3 4 -0.0685 0.1439 12 3 5 0.0773 -0.3365 12 3 6 -0.0809 0.1803 12 3 7 -0.0051 -0.7164 12 4 0 0.2666 -0.0400 12 4 1 0.1522 0.0106 12 4 2 -0.0569 -0.2065 12 4 3 0.1245 -0.0779 12 4 4 -0.3419 -0.2141 12 4 5 -0.0726 -0.1532 12 4 6 0.1824 -0.3215 12 5 0 0.2899 0.1857 12 5 1 -0.1685 0.0156 12 5 2 0.1774 -0.0333 12 5 3 0.0508 0.1477 12 5 4 0.2008 -0.4362 12 5 5 -0.1797 0.2491 12 5 6 -0.0866 -0.5812 12 6 0 -0.0269 0.1511 12 6 1 0.3586 -0.0200 12 6 2 -0.2342 0.3155 12 6 3 0.3810 -0.1960 12 6 4 -0.7992 0.4480 12 6 5 0.1395 -0.1445 12 6 6 -0.0509 0.6280 12 7 0 0.2028 0.0412 12 7 1 -0.2415 0.1710 12 7 2 0.1344 -0.2388 12 7 3 -0.1785 0.5147 12 7 4 0.4319 -0.3856 12 7 5 -0.4158 0.6924 12 7 6 0.3787 -0.3583 12 8 0 0.1651 0.0492 12 8 1 0.0460 -0.3119 12 8 2 -0.0610 0.1091 12 8 3 0.3344 -0.1376 12 8 4 -0.4245 0.1354 12 8 5 0.5836 -0.0280 12 9 0 -0.0072 -0.1932 12 9 1 -0.0135 0.0663 12 9 2 -0.0930 -0.1925 12 9 3 0.5878 0.0070 12 9 4 0.1742 -0.2789 12 9 5 0.1496 -0.1373 12 10 0 0.0453 0.1022 12 10 1 0.1435 -0.1299 12 10 2 0.3312 -0.1678 12 10 3 0.0920 0.1774 12 10 4 0.2609 -0.4639 12 11 0 0.3684 0.0447 12 11 1 -0.1331 -0.0190 12 11 2 0.1279 0.2009 12 11 3 0.5021 -0.3502 12 11 4 -0.4414 0.2766 12 12 0 0.0778 0.0893 12 12 1 0.2407 0.0244 12 12 2 0.0437 -0.3102 12 12 3 -0.0384 0.5640 12 13 0 0.1664 -0.0207 12 13 1 -0.2053 -0.0676 12 13 2 -0.1136 0.2653 12 14 0 0.2684 0.0313 12 14 1 -0.3543 0.0924 13 0 0 -0.4905 0.0488 13 0 2 0.1064 0.2272 13 0 4 -0.4616 0.3812 13 1 0 0.3122 -0.3054 13 1 1 -0.3299 -0.0615 13 1 2 0.0356 0.3959 13 1 3 -0.1561 0.0446 13 1 4 -0.2243 0.9155 13 1 5 -0.1335 -0.0089 13 2 0 -0.2005 -0.1493 13 2 1 0.3463 -0.0497 13 2 2 -0.1215 -0.1405 13 2 3 -0.2122 0.2502 13 2 4 -0.2568 -0.1999 13 2 5 -0.2051 0.6251 13 3 0 0.1890 0.1210 13 3 1 -0.2695 -0.5168 13 3 2 -0.0027 0.3402 13 3 3 -0.0681 -0.5869 13 3 4 -0.0606 0.2433 13 4 0 0.0470 -0.1414 13 4 1 0.1276 0.0844 13 4 2 -0.0473 -0.3546 13 4 3 0.0790 -0.0810 13 4 4 -0.1220 -0.3871 13 5 0 0.0311 0.2823 13 5 1 -0.1543 -0.0469 13 5 2 0.0774 0.0448 13 5 3 -0.0100 0.0086 13 5 4 0.1360 -0.3273 13 6 0 -0.1547 0.1860 13 6 1 0.2481 -0.0899 13 6 2 -0.1538 0.3793 13 6 3 0.2159 -0.2658 13 6 4 -0.5588 0.5013 13 7 0 0.0329 -0.0771 13 7 1 -0.1568 0.2789 13 7 2 0.0844 -0.3359 13 7 3 -0.1437 0.6348 13 8 0 0.0192 0.1356 13 8 1 0.1614 -0.4926 13 8 2 -0.0698 0.2536 13 8 3 0.3007 -0.2803 13 9 0 -0.0793 -0.3746 13 9 1 -0.0001 0.1371 13 9 2 -0.0194 -0.2974 13 10 0 -0.0272 0.1304 13 10 1 0.1224 -0.1817 13 10 2 0.1797 -0.1303 13 11 0 0.1306 0.0531 13 11 1 -0.0575 -0.0489 14 0 0 -0.3676 0.1033 14 0 2 0.0943 0.3371 14 1 0 0.2188 -0.2732 14 1 1 -0.2000 -0.0104 14 1 2 -0.0649 0.5491 14 2 0 -0.2001 -0.1293 14 2 1 0.2049 -0.0319 14 2 2 -0.0032 -0.1858 14 3 0 0.1148 0.1994 14 3 1 -0.2571 -0.6017 14 3 2 -0.0197 0.3993 14 4 0 -0.0594 -0.2595 14 4 1 0.0963 0.1276 14 4 2 -0.0182 -0.4596 14 5 0 -0.1510 0.3767 14 5 1 -0.1663 -0.1793 14 6 0 -0.0923 0.0950 14 6 1 0.0957 -0.0656 14 7 0 -0.1005 -0.1358 14 8 0 0.0670 0.1460 0 0 0 0.0 0.0 ; _shelx_fab_checksum 22225 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.32195(2) 0.65176(2) 0.64725(2) 0.01643(9) Uani 1 1 d . . . . . P1 P 0.77704(4) 0.65295(2) 0.84920(3) 0.02467(12) Uani 1 1 d . . . . . F1 F 0.86026(11) 0.70768(6) 0.89669(8) 0.0430(3) Uani 1 1 d . . . . . F2 F 0.67761(11) 0.70212(6) 0.83187(10) 0.0482(3) Uani 1 1 d . . . . . F3 F 0.79585(9) 0.67314(6) 0.75729(7) 0.0361(3) Uani 1 1 d . . . . . F4 F 0.75872(11) 0.63305(6) 0.94119(8) 0.0407(3) Uani 1 1 d . . . . . F5 F 0.87598(10) 0.60359(6) 0.86596(8) 0.0384(3) Uani 1 1 d . . . . . F6 F 0.69301(10) 0.59915(6) 0.79997(8) 0.0425(3) Uani 1 1 d . . . . . O1 O 0.52781(11) 0.57075(6) 0.96242(8) 0.0268(3) Uani 1 1 d . . . . . O2 O 0.68156(10) 0.71350(6) 0.57427(8) 0.0262(3) Uani 1 1 d . . . . . N1 N 0.24330(12) 0.63728(7) 0.51204(9) 0.0225(3) Uani 1 1 d . . . . . O3 O 0.14093(14) 0.49709(7) 0.38580(9) 0.0408(4) Uani 1 1 d . . . . . N3 N 0.40357(12) 0.78742(7) 0.76690(10) 0.0242(3) Uani 1 1 d . . . . . N4 N 0.40999(11) 0.67199(7) 0.77781(9) 0.0185(3) Uani 1 1 d . . . . . N5 N 0.33943(12) 0.74303(7) 0.62027(9) 0.0201(3) Uani 1 1 d . . . . . N6 N 0.46785(11) 0.62339(7) 0.62300(9) 0.0190(3) Uani 1 1 d . . . . . N7 N 0.44352(12) 0.50875(7) 0.63114(10) 0.0231(3) Uani 1 1 d . . . . . N8 N 0.16050(12) 0.57394(7) 0.75138(10) 0.0231(3) Uani 1 1 d . . . . . N9 N 0.17390(11) 0.67203(7) 0.67455(9) 0.0202(3) Uani 1 1 d . . . . . O4 O -0.00360(11) 0.81234(7) 0.65369(10) 0.0334(3) Uani 1 1 d . . . . . N11 N 0.30093(11) 0.56183(7) 0.67750(9) 0.0190(3) Uani 1 1 d . . . . . C1 C 0.20687(16) 0.57807(9) 0.48579(13) 0.0297(4) Uani 1 1 d . . . . . H1 H 0.203997 0.547867 0.529637 0.036 Uiso 1 1 calc R U . . . C2 C 0.17348(17) 0.55881(10) 0.39877(13) 0.0332(4) Uani 1 1 d . . . . . C3 C 0.12069(19) 0.47281(12) 0.29735(14) 0.0427(5) Uani 1 1 d . . . . . H3A H 0.056641 0.494164 0.258644 0.064 Uiso 1 1 calc R U . . . H3B H 0.107156 0.426868 0.297115 0.064 Uiso 1 1 calc R U . . . H3C H 0.184560 0.480955 0.276352 0.064 Uiso 1 1 calc R U . . . C4 C 0.1766(2) 0.60158(11) 0.33393(14) 0.0421(5) Uani 1 1 d . . . . . H4 H 0.156521 0.589413 0.273785 0.050 Uiso 1 1 calc R U . . . C5 C 0.2097(2) 0.66227(11) 0.35931(13) 0.0388(5) Uani 1 1 d . . . . . H5 H 0.211433 0.692881 0.315655 0.047 Uiso 1 1 calc R U . . . C6 C 0.24119(15) 0.68063(9) 0.44779(12) 0.0260(4) Uani 1 1 d . . . . . N12 N 0.26164(13) 0.74472(8) 0.46202(10) 0.0266(3) Uani 1 1 d . . . . . C8 C 0.30017(14) 0.77104(9) 0.53771(12) 0.0227(4) Uani 1 1 d . . . . . C9 C 0.30272(15) 0.84038(9) 0.54809(13) 0.0262(4) Uani 1 1 d . . . . . C10 C 0.26745(17) 0.88884(10) 0.48673(14) 0.0339(4) Uani 1 1 d . . . . . H10 H 0.240618 0.879981 0.425643 0.041 Uiso 1 1 calc R U . . . C11 C 0.27314(19) 0.95059(10) 0.51859(17) 0.0419(5) Uani 1 1 d . . . . . H11 H 0.248218 0.984696 0.478565 0.050 Uiso 1 1 calc R U . . . C12 C 0.3145(2) 0.96374(10) 0.60777(17) 0.0441(6) Uani 1 1 d . . . . . H12 H 0.318901 1.006736 0.627094 0.053 Uiso 1 1 calc R U . . . C13 C 0.34964(19) 0.91538(9) 0.66952(15) 0.0355(5) Uani 1 1 d . . . . . H13 H 0.377199 0.924306 0.730544 0.043 Uiso 1 1 calc R U . . . C14 C 0.34238(16) 0.85318(8) 0.63734(13) 0.0266(4) Uani 1 1 d . . . . . C15 C 0.36579(14) 0.79143(8) 0.68285(12) 0.0219(4) Uani 1 1 d . . . . . C16 C 0.43066(14) 0.73108(8) 0.81368(11) 0.0209(3) Uani 1 1 d . . . . . C17 C 0.48436(15) 0.73831(9) 0.90311(12) 0.0244(4) Uani 1 1 d . . . . . H17 H 0.496893 0.780017 0.927057 0.029 Uiso 1 1 calc R U . . . C18 C 0.51955(15) 0.68703(9) 0.95742(11) 0.0246(4) Uani 1 1 d . . . . . H18 H 0.555667 0.692539 1.018185 0.029 Uiso 1 1 calc R U . . . C19 C 0.50036(14) 0.62685(8) 0.92019(11) 0.0214(3) Uani 1 1 d . . . . . C20 C 0.58345(18) 0.57424(10) 1.05447(12) 0.0329(4) Uani 1 1 d . . . . . H20A H 0.652866 0.596858 1.063135 0.049 Uiso 1 1 calc R U . . . H20B H 0.597712 0.531096 1.078552 0.049 Uiso 1 1 calc R U . . . H20C H 0.537822 0.597158 1.084685 0.049 Uiso 1 1 calc R U . . . C21 C 0.44735(14) 0.62183(8) 0.83131(11) 0.0207(3) Uani 1 1 d . . . . . H21 H 0.436500 0.580409 0.806239 0.025 Uiso 1 1 calc R U . . . C22 C 0.53440(14) 0.67012(8) 0.61125(11) 0.0209(3) Uani 1 1 d . . . . . H22 H 0.517288 0.712647 0.622895 0.025 Uiso 1 1 calc R U . . . C23 C 0.62626(14) 0.66005(8) 0.58324(11) 0.0220(4) Uani 1 1 d . . . . . C24 C 0.65179(15) 0.59835(9) 0.56551(13) 0.0287(4) Uani 1 1 d . . . . . H24 H 0.711972 0.589609 0.543323 0.034 Uiso 1 1 calc R U . . . C25 C 0.58673(16) 0.55008(9) 0.58123(13) 0.0282(4) Uani 1 1 d . . . . . H25 H 0.604081 0.507265 0.571269 0.034 Uiso 1 1 calc R U . . . C26 C 0.49618(14) 0.56218(8) 0.61133(11) 0.0215(3) Uani 1 1 d . . . . . C27 C 0.36140(14) 0.50987(8) 0.66323(11) 0.0209(3) Uani 1 1 d . . . . . C28 C 0.31924(15) 0.45214(8) 0.69517(11) 0.0234(4) Uani 1 1 d . . . . . C29 C 0.23834(14) 0.47159(8) 0.73208(11) 0.0233(4) Uani 1 1 d . . . . . C30 C 0.18219(16) 0.42800(9) 0.76920(13) 0.0295(4) Uani 1 1 d . . . . . H30 H 0.126273 0.441235 0.794008 0.035 Uiso 1 1 calc R U . . . C31 C 0.21149(17) 0.36430(10) 0.76838(14) 0.0340(4) Uani 1 1 d . . . . . H31 H 0.174526 0.333341 0.792954 0.041 Uiso 1 1 calc R U . . . C32 C 0.29351(19) 0.34483(9) 0.73248(14) 0.0350(5) Uani 1 1 d . . . . . H32 H 0.311959 0.300959 0.733380 0.042 Uiso 1 1 calc R U . . . C33 C 0.34915(17) 0.38860(9) 0.69518(13) 0.0305(4) Uani 1 1 d . . . . . H33 H 0.405414 0.375466 0.670684 0.037 Uiso 1 1 calc R U . . . C34 C 0.22820(13) 0.54121(8) 0.72128(11) 0.0203(3) Uani 1 1 d . . . . . C35 C 0.13521(14) 0.63728(9) 0.73126(11) 0.0220(3) Uani 1 1 d . . . . . C36 C 0.12501(14) 0.72913(9) 0.64676(11) 0.0232(4) Uani 1 1 d . . . . . H36 H 0.146585 0.751754 0.602622 0.028 Uiso 1 1 calc R U . . . C37 C 0.04595(15) 0.75552(9) 0.67955(13) 0.0262(4) Uani 1 1 d . . . . . C38 C 0.01490(15) 0.72277(9) 0.74539(13) 0.0292(4) Uani 1 1 d . . . . . H38 H -0.035123 0.741125 0.772712 0.035 Uiso 1 1 calc R U . . . C39 C 0.05830(15) 0.66370(9) 0.76945(13) 0.0261(4) Uani 1 1 d . . . . . H39 H 0.036188 0.640171 0.812565 0.031 Uiso 1 1 calc R U . . . C40 C 0.02521(18) 0.84641(10) 0.58505(15) 0.0360(5) Uani 1 1 d . . . . . H40A H 0.102063 0.859362 0.605689 0.054 Uiso 1 1 calc R U . . . H40B H -0.021065 0.884294 0.569166 0.054 Uiso 1 1 calc R U . . . H40C H 0.014303 0.818831 0.533451 0.054 Uiso 1 1 calc R U . . . C41 C 0.77454(16) 0.70624(10) 0.54200(14) 0.0343(4) Uani 1 1 d . . . . . H41A H 0.828538 0.678809 0.582000 0.051 Uiso 1 1 calc R U . . . H41B H 0.807010 0.748086 0.538457 0.051 Uiso 1 1 calc R U . . . H41C H 0.751830 0.686859 0.483423 0.051 Uiso 1 1 calc R U . . . O5 O 0.4356(3) 0.60560(17) 0.3990(2) 0.0276(13) Uani 0.341(5) 1 d G . P . . H5A H 0.472535 0.574869 0.384241 0.041 Uiso 0.341(5) 1 d G U P . . H5B H 0.400252 0.623102 0.349276 0.041 Uiso 0.341(5) 1 d G U P . . 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 0.01760(15) 0.01521(15) 0.01666(15) -0.00142(10) 0.00517(11) -0.00001(10) P1 0.0242(2) 0.0246(2) 0.0272(2) 0.00241(17) 0.01050(19) 0.00017(17) F1 0.0493(7) 0.0400(7) 0.0407(7) -0.0102(5) 0.0147(6) -0.0142(6) F2 0.0399(7) 0.0387(7) 0.0745(9) 0.0201(7) 0.0299(7) 0.0132(6) F3 0.0313(6) 0.0491(7) 0.0282(6) 0.0078(5) 0.0087(5) -0.0069(5) F4 0.0460(7) 0.0474(7) 0.0346(6) 0.0063(5) 0.0211(5) 0.0004(6) F5 0.0363(6) 0.0405(7) 0.0399(6) 0.0033(5) 0.0133(5) 0.0121(5) F6 0.0408(7) 0.0415(7) 0.0410(7) 0.0045(5) 0.0049(5) -0.0144(6) O1 0.0348(7) 0.0219(6) 0.0201(6) 0.0016(5) 0.0019(5) -0.0007(5) O2 0.0228(6) 0.0268(7) 0.0302(7) 0.0080(5) 0.0094(5) -0.0002(5) N1 0.0240(7) 0.0220(7) 0.0200(7) -0.0027(6) 0.0040(6) 0.0040(6) O3 0.0567(10) 0.0290(7) 0.0292(7) -0.0091(6) 0.0003(7) 0.0010(7) N3 0.0286(8) 0.0169(7) 0.0274(8) -0.0024(6) 0.0087(6) -0.0017(6) N4 0.0194(7) 0.0170(7) 0.0194(7) -0.0025(5) 0.0060(5) -0.0015(5) N5 0.0214(7) 0.0183(7) 0.0214(7) 0.0007(6) 0.0076(6) 0.0019(5) N6 0.0209(7) 0.0185(7) 0.0171(6) 0.0000(5) 0.0049(5) 0.0003(5) N7 0.0270(8) 0.0178(7) 0.0253(7) -0.0029(6) 0.0089(6) 0.0002(6) N8 0.0222(7) 0.0231(7) 0.0242(7) 0.0006(6) 0.0073(6) -0.0011(6) N9 0.0188(7) 0.0212(7) 0.0205(7) -0.0021(6) 0.0053(5) -0.0006(6) O4 0.0278(7) 0.0281(7) 0.0481(8) 0.0038(6) 0.0170(6) 0.0077(5) N11 0.0192(7) 0.0184(7) 0.0190(7) -0.0031(5) 0.0047(5) -0.0016(5) C1 0.0359(10) 0.0227(9) 0.0252(9) -0.0025(7) 0.0004(8) 0.0039(8) C2 0.0361(11) 0.0269(10) 0.0308(10) -0.0078(8) 0.0000(8) 0.0077(8) C3 0.0453(13) 0.0425(13) 0.0328(11) -0.0145(9) -0.0009(9) 0.0017(10) C4 0.0564(14) 0.0430(13) 0.0215(9) -0.0069(9) 0.0026(9) 0.0102(10) C5 0.0523(13) 0.0405(12) 0.0219(10) 0.0011(8) 0.0077(9) 0.0040(10) C6 0.0261(9) 0.0296(10) 0.0221(9) 0.0011(7) 0.0067(7) 0.0055(7) N12 0.0283(8) 0.0283(8) 0.0238(8) 0.0028(6) 0.0084(6) 0.0015(6) C8 0.0205(8) 0.0241(9) 0.0261(9) 0.0066(7) 0.0108(7) 0.0028(7) C9 0.0247(9) 0.0235(9) 0.0331(10) 0.0062(7) 0.0123(8) 0.0019(7) C10 0.0336(10) 0.0311(10) 0.0389(11) 0.0132(9) 0.0132(9) 0.0032(8) C11 0.0453(12) 0.0260(10) 0.0569(14) 0.0172(10) 0.0189(11) 0.0076(9) C12 0.0554(14) 0.0186(10) 0.0646(16) 0.0053(10) 0.0274(12) 0.0038(9) C13 0.0459(12) 0.0193(9) 0.0458(12) 0.0003(8) 0.0202(10) 0.0001(8) C14 0.0278(9) 0.0196(9) 0.0350(10) 0.0028(7) 0.0135(8) 0.0004(7) C15 0.0234(8) 0.0158(8) 0.0283(9) -0.0011(7) 0.0104(7) -0.0004(6) C16 0.0208(8) 0.0194(8) 0.0236(8) -0.0033(7) 0.0083(7) -0.0024(6) C17 0.0274(9) 0.0214(9) 0.0250(9) -0.0065(7) 0.0082(7) -0.0034(7) C18 0.0268(9) 0.0263(9) 0.0202(8) -0.0040(7) 0.0062(7) -0.0031(7) C19 0.0206(8) 0.0222(9) 0.0222(8) 0.0001(7) 0.0072(7) -0.0002(7) C20 0.0436(11) 0.0302(10) 0.0201(9) 0.0023(7) 0.0015(8) 0.0010(8) C21 0.0213(8) 0.0177(8) 0.0222(8) -0.0025(7) 0.0050(7) -0.0026(6) C22 0.0221(8) 0.0195(8) 0.0200(8) 0.0033(7) 0.0043(7) 0.0015(7) C23 0.0209(8) 0.0248(9) 0.0184(8) 0.0044(7) 0.0029(7) -0.0004(7) C24 0.0251(9) 0.0310(10) 0.0336(10) -0.0023(8) 0.0144(8) 0.0013(8) C25 0.0301(10) 0.0234(9) 0.0339(10) -0.0033(8) 0.0139(8) 0.0021(7) C26 0.0238(8) 0.0200(8) 0.0208(8) -0.0026(7) 0.0064(7) 0.0010(7) C27 0.0240(8) 0.0173(8) 0.0199(8) -0.0032(6) 0.0037(7) -0.0013(7) C28 0.0257(9) 0.0194(9) 0.0231(8) -0.0007(7) 0.0038(7) -0.0035(7) C29 0.0227(8) 0.0217(9) 0.0226(8) 0.0011(7) 0.0017(7) -0.0042(7) C30 0.0251(9) 0.0295(10) 0.0322(10) 0.0045(8) 0.0055(8) -0.0058(7) C31 0.0331(10) 0.0271(10) 0.0383(11) 0.0062(8) 0.0044(9) -0.0110(8) C32 0.0435(12) 0.0192(10) 0.0383(11) 0.0005(8) 0.0054(9) -0.0056(8) C33 0.0368(10) 0.0202(9) 0.0336(10) -0.0031(8) 0.0084(8) -0.0016(8) C34 0.0185(8) 0.0209(8) 0.0195(8) -0.0001(6) 0.0021(6) -0.0035(6) C35 0.0198(8) 0.0241(9) 0.0210(8) -0.0022(7) 0.0040(7) -0.0017(7) C36 0.0209(8) 0.0242(9) 0.0238(8) -0.0002(7) 0.0052(7) 0.0000(7) C37 0.0213(8) 0.0243(9) 0.0322(9) -0.0027(7) 0.0066(7) 0.0016(7) C38 0.0249(9) 0.0297(10) 0.0363(10) -0.0061(8) 0.0139(8) -0.0002(8) C39 0.0237(9) 0.0294(9) 0.0278(9) -0.0015(8) 0.0113(7) -0.0031(7) C40 0.0333(11) 0.0309(11) 0.0444(12) 0.0077(9) 0.0121(9) 0.0089(8) C41 0.0257(9) 0.0409(11) 0.0397(11) 0.0035(9) 0.0149(8) -0.0047(8) O5 0.035(2) 0.018(2) 0.031(2) 0.0048(15) 0.0119(17) 0.0058(15) 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' O O 0.0492 0.0322 '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 N4 Cr1 N1 174.62(6) . . ? N4 Cr1 N9 90.87(5) . . ? N5 Cr1 N1 88.28(6) . . ? N5 Cr1 N4 87.49(6) . . ? N5 Cr1 N6 94.26(6) . . ? N5 Cr1 N9 90.69(6) . . ? N6 Cr1 N1 87.83(6) . . ? N6 Cr1 N4 89.16(5) . . ? N6 Cr1 N9 175.05(6) . . ? N9 Cr1 N1 92.51(6) . . ? N11 Cr1 N1 92.91(6) . . ? N11 Cr1 N4 91.43(6) . . ? N11 Cr1 N5 177.61(6) . . ? N11 Cr1 N6 87.85(6) . . ? N11 Cr1 N9 87.20(6) . . ? F1 P1 F3 89.26(7) . . ? F2 P1 F1 90.29(8) . . ? F2 P1 F3 89.46(7) . . ? F2 P1 F4 90.57(7) . . ? F2 P1 F6 89.04(8) . . ? F4 P1 F1 90.46(7) . . ? F4 P1 F3 179.72(8) . . ? F4 P1 F6 90.51(7) . . ? F5 P1 F1 90.02(7) . . ? F5 P1 F2 179.64(9) . . ? F5 P1 F3 90.38(7) . . ? F5 P1 F4 89.60(7) . . ? F5 P1 F6 90.64(7) . . ? F6 P1 F1 178.83(8) . . ? F6 P1 F3 89.77(7) . . ? C19 O1 C20 116.36(14) . . ? C23 O2 C41 117.41(15) . . ? C1 N1 Cr1 117.84(12) . . ? C1 N1 C6 116.93(16) . . ? C6 N1 Cr1 124.46(12) . . ? C2 O3 C3 116.46(18) . . ? C15 N3 C16 125.02(15) . . ? C16 N4 Cr1 125.69(12) . . ? C21 N4 Cr1 117.12(11) . . ? C21 N4 C16 117.18(14) . . ? C8 N5 Cr1 125.22(12) . . ? C8 N5 C15 108.16(14) . . ? C15 N5 Cr1 124.62(11) . . ? C22 N6 Cr1 116.63(11) . . ? C22 N6 C26 117.81(15) . . ? C26 N6 Cr1 125.33(12) . . ? C27 N7 C26 125.10(15) . . ? C34 N8 C35 124.06(15) . . ? C35 N9 Cr1 123.20(12) . . ? C35 N9 C36 117.85(15) . . ? C36 N9 Cr1 117.82(11) . . ? C37 O4 C40 117.96(15) . . ? C27 N11 Cr1 125.92(11) . . ? C34 N11 Cr1 125.28(11) . . ? C34 N11 C27 108.69(14) . . ? N1 C1 H1 118.1 . . ? N1 C1 C2 123.87(19) . . ? C2 C1 H1 118.1 . . ? O3 C2 C1 115.06(19) . . ? O3 C2 C4 125.63(18) . . ? C4 C2 C1 119.30(19) . . ? O3 C3 H3A 109.5 . . ? O3 C3 H3B 109.5 . . ? O3 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4 121.3 . . ? C5 C4 C2 117.45(19) . . ? C5 C4 H4 121.3 . . ? C4 C5 H5 119.0 . . ? C4 C5 C6 121.9(2) . . ? C6 C5 H5 119.0 . . ? N1 C6 C5 120.39(18) . . ? N1 C6 N12 124.63(16) . . ? N12 C6 C5 114.85(17) . . ? C8 N12 C6 125.26(16) . . ? N5 C8 C9 108.87(15) . . ? N12 C8 N5 129.54(17) . . ? N12 C8 C9 121.52(16) . . ? C10 C9 C8 130.98(19) . . ? C14 C9 C8 107.29(16) . . ? C14 C9 C10 121.58(18) . . ? C9 C10 H10 121.4 . . ? C11 C10 C9 117.1(2) . . ? C11 C10 H10 121.4 . . ? C10 C11 H11 119.2 . . ? C10 C11 C12 121.5(2) . . ? C12 C11 H11 119.2 . . ? C11 C12 H12 119.2 . . ? C11 C12 C13 121.6(2) . . ? C13 C12 H12 119.2 . . ? C12 C13 H13 121.6 . . ? C12 C13 C14 116.8(2) . . ? C14 C13 H13 121.6 . . ? C9 C14 C13 121.43(18) . . ? C9 C14 C15 107.10(16) . . ? C13 C14 C15 131.41(19) . . ? N3 C15 N5 129.40(16) . . ? N3 C15 C14 122.02(16) . . ? N5 C15 C14 108.58(15) . . ? N3 C16 C17 115.23(15) . . ? N4 C16 N3 124.43(15) . . ? N4 C16 C17 120.33(16) . . ? C16 C17 H17 119.0 . . ? C18 C17 C16 122.04(16) . . ? C18 C17 H17 119.0 . . ? C17 C18 H18 121.3 . . ? C17 C18 C19 117.45(16) . . ? C19 C18 H18 121.3 . . ? O1 C19 C18 126.43(16) . . ? O1 C19 C21 114.92(15) . . ? C21 C19 C18 118.65(16) . . ? O1 C20 H20A 109.5 . . ? O1 C20 H20B 109.5 . . ? O1 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C21 C19 124.28(16) . . ? N4 C21 H21 117.9 . . ? C19 C21 H21 117.9 . . ? N6 C22 H22 118.0 . . ? N6 C22 C23 124.04(16) . . ? C23 C22 H22 118.0 . . ? O2 C23 C22 114.95(16) . . ? O2 C23 C24 126.44(17) . . ? C22 C23 C24 118.59(17) . . ? C23 C24 H24 121.2 . . ? C25 C24 C23 117.56(17) . . ? C25 C24 H24 121.2 . . ? C24 C25 H25 119.0 . . ? C24 C25 C26 121.99(17) . . ? C26 C25 H25 119.0 . . ? N6 C26 N7 124.52(15) . . ? N6 C26 C25 119.79(16) . . ? N7 C26 C25 115.63(16) . . ? N7 C27 N11 129.02(16) . . ? N7 C27 C28 122.58(16) . . ? N11 C27 C28 108.35(15) . . ? C29 C28 C27 106.99(15) . . ? C29 C28 C33 121.42(17) . . ? C33 C28 C27 131.56(17) . . ? C28 C29 C30 121.36(17) . . ? C28 C29 C34 107.13(15) . . ? C30 C29 C34 131.50(17) . . ? C29 C30 H30 121.4 . . ? C31 C30 C29 117.14(19) . . ? C31 C30 H30 121.4 . . ? C30 C31 H31 119.2 . . ? C32 C31 C30 121.57(18) . . ? C32 C31 H31 119.2 . . ? C31 C32 H32 119.5 . . ? C31 C32 C33 121.06(18) . . ? C33 C32 H32 119.5 . . ? C28 C33 C32 117.44(19) . . ? C28 C33 H33 121.3 . . ? C32 C33 H33 121.3 . . ? N8 C34 N11 129.38(16) . . ? N8 C34 C29 121.90(16) . . ? N11 C34 C29 108.71(15) . . ? N8 C35 C39 115.15(16) . . ? N9 C35 N8 124.39(16) . . ? N9 C35 C39 120.32(17) . . ? N9 C36 H36 118.4 . . ? N9 C36 C37 123.23(17) . . ? C37 C36 H36 118.4 . . ? O4 C37 C36 124.60(17) . . ? O4 C37 C38 116.78(16) . . ? C36 C37 C38 118.60(17) . . ? C37 C38 H38 120.8 . . ? C39 C38 C37 118.40(17) . . ? C39 C38 H38 120.8 . . ? C35 C39 H39 119.5 . . ? C38 C39 C35 120.95(17) . . ? C38 C39 H39 119.5 . . ? O4 C40 H40A 109.5 . . ? O4 C40 H40B 109.5 . . ? O4 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O2 C41 H41A 109.5 . . ? O2 C41 H41B 109.5 . . ? O2 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? H5A O5 H5B 104.5 . . ? 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 2.1158(15) . ? Cr1 N4 2.0996(14) . ? Cr1 N5 1.9903(14) . ? Cr1 N6 2.0932(14) . ? Cr1 N9 2.0998(14) . ? Cr1 N11 1.9856(14) . ? P1 F1 1.6002(13) . ? P1 F2 1.5981(13) . ? P1 F3 1.6016(12) . ? P1 F4 1.5989(12) . ? P1 F5 1.5966(12) . ? P1 F6 1.5999(13) . ? O1 C19 1.351(2) . ? O1 C20 1.433(2) . ? O2 C23 1.355(2) . ? O2 C41 1.429(2) . ? N1 C1 1.351(2) . ? N1 C6 1.361(2) . ? O3 C2 1.359(3) . ? O3 C3 1.446(2) . ? N3 C15 1.285(2) . ? N3 C16 1.387(2) . ? N4 C16 1.359(2) . ? N4 C21 1.352(2) . ? N5 C8 1.393(2) . ? N5 C15 1.393(2) . ? N6 C22 1.345(2) . ? N6 C26 1.362(2) . ? N7 C26 1.389(2) . ? N7 C27 1.290(2) . ? N8 C34 1.298(2) . ? N8 C35 1.384(2) . ? N9 C35 1.357(2) . ? N9 C36 1.365(2) . ? O4 C37 1.358(2) . ? O4 C40 1.436(3) . ? N11 C27 1.392(2) . ? N11 C34 1.379(2) . ? C1 H1 0.9500 . ? C1 C2 1.385(3) . ? C2 C4 1.375(3) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4 0.9500 . ? C4 C5 1.367(3) . ? C5 H5 0.9500 . ? C5 C6 1.400(3) . ? C6 N12 1.377(3) . ? N12 C8 1.286(2) . ? C8 C9 1.465(3) . ? C9 C10 1.392(3) . ? C9 C14 1.388(3) . ? C10 H10 0.9500 . ? C10 C11 1.386(3) . ? C11 H11 0.9500 . ? C11 C12 1.390(4) . ? C12 H12 0.9500 . ? C12 C13 1.394(3) . ? C13 H13 0.9500 . ? C13 C14 1.396(3) . ? C14 C15 1.473(2) . ? C16 C17 1.397(2) . ? C17 H17 0.9500 . ? C17 C18 1.372(3) . ? C18 H18 0.9500 . ? C18 C19 1.387(3) . ? C19 C21 1.384(2) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C22 C23 1.384(3) . ? C23 C24 1.384(3) . ? C24 H24 0.9500 . ? C24 C25 1.378(3) . ? C25 H25 0.9500 . ? C25 C26 1.394(3) . ? C27 C28 1.474(2) . ? C28 C29 1.387(3) . ? C28 C33 1.388(3) . ? C29 C30 1.393(3) . ? C29 C34 1.473(2) . ? C30 H30 0.9500 . ? C30 C31 1.390(3) . ? C31 H31 0.9500 . ? C31 C32 1.389(3) . ? C32 H32 0.9500 . ? C32 C33 1.393(3) . ? C33 H33 0.9500 . ? C35 C39 1.407(3) . ? C36 H36 0.9500 . ? C36 C37 1.377(3) . ? C37 C38 1.400(3) . ? C38 H38 0.9500 . ? C38 C39 1.368(3) . ? C39 H39 0.9500 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? O5 H5A 0.8700 . ? O5 H5B 0.8703 . ? 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 C2 -167.04(16) . . . . ? Cr1 N1 C6 C5 165.32(16) . . . . ? Cr1 N1 C6 N12 -19.1(2) . . . . ? Cr1 N4 C16 N3 -5.3(2) . . . . ? Cr1 N4 C16 C17 175.88(12) . . . . ? Cr1 N4 C21 C19 -175.60(13) . . . . ? Cr1 N5 C8 N12 -11.8(3) . . . . ? Cr1 N5 C8 C9 165.05(12) . . . . ? Cr1 N5 C15 N3 14.7(3) . . . . ? Cr1 N5 C15 C14 -164.81(12) . . . . ? Cr1 N6 C22 C23 -171.05(13) . . . . ? Cr1 N6 C26 N7 -13.7(2) . . . . ? Cr1 N6 C26 C25 169.32(13) . . . . ? Cr1 N9 C35 N8 -26.0(2) . . . . ? Cr1 N9 C35 C39 158.61(13) . . . . ? Cr1 N9 C36 C37 -162.05(14) . . . . ? Cr1 N11 C27 N7 2.4(3) . . . . ? Cr1 N11 C27 C28 -179.99(11) . . . . ? Cr1 N11 C34 N8 -0.2(3) . . . . ? Cr1 N11 C34 C29 -179.22(11) . . . . ? O1 C19 C21 N4 177.82(15) . . . . ? O2 C23 C24 C25 178.26(17) . . . . ? N1 C1 C2 O3 179.16(18) . . . . ? N1 C1 C2 C4 -0.1(3) . . . . ? N1 C6 N12 C8 10.3(3) . . . . ? O3 C2 C4 C5 178.7(2) . . . . ? N3 C16 C17 C18 -177.84(16) . . . . ? N4 C16 C17 C18 1.1(3) . . . . ? N5 C8 C9 C10 -176.40(19) . . . . ? N5 C8 C9 C14 -0.8(2) . . . . ? N6 C22 C23 O2 179.07(15) . . . . ? N6 C22 C23 C24 0.4(3) . . . . ? N7 C27 C28 C29 174.64(16) . . . . ? N7 C27 C28 C33 -3.4(3) . . . . ? N8 C35 C39 C38 -170.84(17) . . . . ? N9 C35 C39 C38 5.0(3) . . . . ? N9 C36 C37 O4 179.54(16) . . . . ? N9 C36 C37 C38 0.8(3) . . . . ? O4 C37 C38 C39 176.21(17) . . . . ? N11 C27 C28 C29 -3.14(19) . . . . ? N11 C27 C28 C33 178.83(18) . . . . ? C1 N1 C6 C5 -4.4(3) . . . . ? C1 N1 C6 N12 171.21(17) . . . . ? C1 C2 C4 C5 -2.1(3) . . . . ? C2 C4 C5 C6 1.0(4) . . . . ? C3 O3 C2 C1 -171.34(18) . . . . ? C3 O3 C2 C4 7.9(3) . . . . ? C4 C5 C6 N1 2.3(3) . . . . ? C4 C5 C6 N12 -173.7(2) . . . . ? C5 C6 N12 C8 -173.84(19) . . . . ? C6 N1 C1 C2 3.4(3) . . . . ? C6 N12 C8 N5 6.7(3) . . . . ? C6 N12 C8 C9 -169.87(17) . . . . ? N12 C8 C9 C10 0.8(3) . . . . ? N12 C8 C9 C14 176.43(17) . . . . ? C8 N5 C15 N3 179.27(18) . . . . ? C8 N5 C15 C14 -0.26(19) . . . . ? C8 C9 C10 C11 174.8(2) . . . . ? C8 C9 C14 C13 -176.76(18) . . . . ? C8 C9 C14 C15 0.6(2) . . . . ? C9 C10 C11 C12 1.4(3) . . . . ? C9 C14 C15 N3 -179.79(17) . . . . ? C9 C14 C15 N5 -0.2(2) . . . . ? C10 C9 C14 C13 -0.6(3) . . . . ? C10 C9 C14 C15 176.72(17) . . . . ? C10 C11 C12 C13 -1.6(4) . . . . ? C11 C12 C13 C14 0.7(3) . . . . ? C12 C13 C14 C9 0.4(3) . . . . ? C12 C13 C14 C15 -176.2(2) . . . . ? C13 C14 C15 N3 -2.8(3) . . . . ? C13 C14 C15 N5 176.8(2) . . . . ? C14 C9 C10 C11 -0.3(3) . . . . ? C15 N3 C16 N4 -7.4(3) . . . . ? C15 N3 C16 C17 171.46(17) . . . . ? C15 N5 C8 N12 -176.27(18) . . . . ? C15 N5 C8 C9 0.62(19) . . . . ? C16 N3 C15 N5 2.7(3) . . . . ? C16 N3 C15 C14 -177.83(17) . . . . ? C16 N4 C21 C19 3.0(2) . . . . ? C16 C17 C18 C19 0.3(3) . . . . ? C17 C18 C19 O1 -179.50(17) . . . . ? C17 C18 C19 C21 0.0(2) . . . . ? C18 C19 C21 N4 -1.7(3) . . . . ? C20 O1 C19 C18 -0.9(3) . . . . ? C20 O1 C19 C21 179.62(16) . . . . ? C21 N4 C16 N3 176.17(16) . . . . ? C21 N4 C16 C17 -2.6(2) . . . . ? C22 N6 C26 N7 171.91(16) . . . . ? C22 N6 C26 C25 -5.1(2) . . . . ? C22 C23 C24 C25 -3.2(3) . . . . ? C23 C24 C25 C26 1.9(3) . . . . ? C24 C25 C26 N6 2.3(3) . . . . ? C24 C25 C26 N7 -174.93(17) . . . . ? C26 N6 C22 C23 3.8(2) . . . . ? C26 N7 C27 N11 6.6(3) . . . . ? C26 N7 C27 C28 -170.66(16) . . . . ? C27 N7 C26 N6 -0.2(3) . . . . ? C27 N7 C26 C25 176.93(17) . . . . ? C27 N11 C34 N8 176.15(17) . . . . ? C27 N11 C34 C29 -2.92(18) . . . . ? C27 C28 C29 C30 -179.55(16) . . . . ? C27 C28 C29 C34 1.33(19) . . . . ? C27 C28 C33 C32 178.81(19) . . . . ? C28 C29 C30 C31 0.6(3) . . . . ? C28 C29 C34 N8 -178.23(16) . . . . ? C28 C29 C34 N11 0.91(19) . . . . ? C29 C28 C33 C32 1.0(3) . . . . ? C29 C30 C31 C32 0.3(3) . . . . ? C30 C29 C34 N8 2.8(3) . . . . ? C30 C29 C34 N11 -178.08(18) . . . . ? C30 C31 C32 C33 -0.5(3) . . . . ? C31 C32 C33 C28 -0.1(3) . . . . ? C33 C28 C29 C30 -1.3(3) . . . . ? C33 C28 C29 C34 179.61(16) . . . . ? C34 N8 C35 N9 3.3(3) . . . . ? C34 N8 C35 C39 178.88(16) . . . . ? C34 N11 C27 N7 -173.85(17) . . . . ? C34 N11 C27 C28 3.74(18) . . . . ? C34 C29 C30 C31 179.47(18) . . . . ? C35 N8 C34 N11 11.7(3) . . . . ? C35 N8 C34 C29 -169.34(16) . . . . ? C35 N9 C36 C37 6.2(3) . . . . ? C36 N9 C35 N8 166.43(16) . . . . ? C36 N9 C35 C39 -9.0(2) . . . . ? C36 C37 C38 C39 -5.0(3) . . . . ? C37 C38 C39 C35 2.2(3) . . . . ? C40 O4 C37 C36 2.4(3) . . . . ? C40 O4 C37 C38 -178.85(18) . . . . ? C41 O2 C23 C22 -177.45(16) . . . . ? C41 O2 C23 C24 1.1(3) . . . . ? 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 0.000 0.000 127.4 5.6 ? 2 0.000 0.000 0.500 54.7 1.9 ? 3 0.000 0.500 0.500 127.4 5.6 ? 4 0.000 0.500 0.000 54.7 1.9 ?