#------------------------------------------------------------------------------ #$Date: 2024-08-05 20:53:04 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293730 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572005.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_1572005 loop_ _publ_author_name 'Wang, Patrick' 'Fares, Mohamed' 'Eladwy, Radwa A.' 'Bhuyan, Deep J.' 'Wu, Xin' 'Lewis, William' 'Loeb, Stephen J.' 'Macreadie, Lauren K.' 'Gale, Philip A.' _publ_section_title ; Platinum-based metal complexes as chloride transporters that trigger apoptosis. ; _journal_issue 29 _journal_name_full 'Chemical science' _journal_page_first 11584 _journal_page_last 11593 _journal_paper_doi 10.1039/d4sc02115k _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C64 H84 N12 O4 Pt, 2(B F4)' _chemical_formula_sum 'C64 H84 B2 F8 N12 O4 Pt' _chemical_formula_weight 1454.14 _chemical_name_systematic 'Hexyl complex' _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 iterative _audit_creation_date 2024-02-07 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-02-16 deposited with the CCDC. 2024-06-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.431(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.203(3) _cell_length_b 14.387(3) _cell_length_c 17.238(4) _cell_measurement_reflns_used 9985 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 31.340 _cell_measurement_theta_min 2.358 _cell_volume 3268.5(13) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0584 _diffrn_reflns_av_unetI/netI 0.0315 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 71595 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_min 1.845 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.226 _exptl_absorpt_correction_T_max 0.7464 _exptl_absorpt_correction_T_min 0.4435 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1457 before and 0.0765 after correction. The Ratio of minimum to maximum transmission is 0.5942. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour 'clear yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.477 _exptl_crystal_description tablet _exptl_crystal_F_000 1488 _exptl_crystal_preparation 'Evaporation of acetonitrile' _exptl_crystal_recrystallization_method 'From saturated solution of acetonitrile' _exptl_crystal_size_max 0.9 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.195 _refine_diff_density_max 1.041 _refine_diff_density_min -0.653 _refine_diff_density_rms 0.077 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 426 _refine_ls_number_reflns 7499 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0318 _refine_ls_R_factor_gt 0.0242 _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^)+(0.0134P)^2^+4.3065P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.0594 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6348 _reflns_number_total 7499 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02115k2.cif _cod_data_source_block pag22_s2540_fr248 _cod_depositor_comments 'Adding full bibliography for 1572002--1572006.cif.' _cod_original_cell_volume 3268.6(13) _cod_database_code 1572005 _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 0.671 _shelx_estimated_absorpt_t_min 0.239 _olex2_refinement_description ; 1.a Secondary CH2 refined with riding coordinates: C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A, H19B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B) 1.b Aromatic/amide H refined with riding coordinates: C2(H2), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C32(H32), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40) 1.c Idealised Me refined as rotating group: C20(H20A,H20B,H20C), C50(H50A,H50B,H50C) ; _shelx_res_file ; TITL pag22_s2540_fr248 in P21/c #14 pag22_s2540_fr248.res created by SHELXL-2018/3 at 14:22:16 on 04-Jul-2023 REM reset to P21/c #14 CELL 0.71073 13.2034 14.3873 17.2377 90 93.4308 90 ZERR 2 0.003 0.0032 0.004 0 0.0056 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B F N O Pt UNIT 128 168 4 16 24 8 2 L.S. 12 PLAN 20 SIZE 0.195 0.27 0.9 TEMP -173.15 CONF HTAB N41 F65 HTAB N11 F62 HTAB N14 F63 HTAB N44 F65 BOND MORE -1 BOND $H fmap 2 acta SHEL 1000 0.77 REM REM REM WGHT 0.013400 4.306500 FVAR 0.08537 PT1 7 0.500000 0.000000 0.000000 10.50000 0.00991 0.01379 = 0.01225 0.00033 0.00225 0.00023 N1 5 0.435047 -0.036386 0.098730 11.00000 0.01214 0.01437 = 0.01396 -0.00036 0.00211 0.00040 C2 1 0.480651 -0.015574 0.167355 11.00000 0.01171 0.01353 = 0.01769 0.00000 0.00154 0.00126 AFIX 43 H2 2 0.543857 0.016084 0.168339 11.00000 -1.20000 AFIX 0 C3 1 0.440094 -0.038033 0.238572 11.00000 0.01322 0.01302 = 0.01646 0.00133 0.00276 0.00155 C4 1 0.490529 -0.016510 0.312696 11.00000 0.01453 0.01510 = 0.01862 0.00134 0.00197 0.00239 C5 1 0.442915 -0.040280 0.379145 11.00000 0.02157 0.02056 = 0.01397 0.00186 0.00326 0.00171 AFIX 43 H5 2 0.474590 -0.025903 0.428626 11.00000 -1.20000 AFIX 0 C6 1 0.348299 -0.085422 0.374599 11.00000 0.02326 0.02220 = 0.01800 0.00304 0.00911 -0.00104 AFIX 43 H6 2 0.317843 -0.101422 0.421336 11.00000 -1.20000 AFIX 0 C7 1 0.298932 -0.106934 0.305250 11.00000 0.01715 0.02059 = 0.02288 0.00080 0.00694 -0.00430 AFIX 43 H7 2 0.235089 -0.137538 0.303774 11.00000 -1.20000 AFIX 0 C8 1 0.343722 -0.083234 0.235694 11.00000 0.01601 0.01295 = 0.01880 0.00056 0.00427 0.00131 C9 1 0.297207 -0.103632 0.161694 11.00000 0.01403 0.01474 = 0.02298 -0.00028 0.00305 -0.00202 AFIX 43 H9 2 0.232803 -0.133269 0.157935 11.00000 -1.20000 AFIX 0 C10 1 0.343414 -0.081403 0.095873 11.00000 0.01512 0.01680 = 0.01643 -0.00249 0.00153 -0.00091 AFIX 43 H10 2 0.311546 -0.097394 0.046816 11.00000 -1.20000 AFIX 0 N11 5 0.585585 0.026722 0.313978 11.00000 0.01608 0.03189 = 0.01334 0.00052 0.00417 -0.00334 H11 2 0.615897 0.029172 0.272680 11.00000 -1.20000 C12 1 0.633731 0.073296 0.376444 11.00000 0.01603 0.02564 = 0.01729 0.00217 -0.00052 0.00068 O13 6 0.602133 0.074286 0.441594 11.00000 0.02766 0.04881 = 0.01674 -0.00421 0.00385 -0.01164 N14 5 0.718914 0.118853 0.358583 11.00000 0.02156 0.03473 = 0.01814 0.00168 0.00084 -0.00580 H14 2 0.735010 0.119656 0.313266 11.00000 -1.20000 C15 1 0.776920 0.172393 0.417357 11.00000 0.02114 0.02427 = 0.02729 0.00314 -0.00168 -0.00342 AFIX 23 H15A 2 0.729227 0.205059 0.450176 11.00000 -1.20000 H15B 2 0.816794 0.220144 0.391246 11.00000 -1.20000 AFIX 0 C16 1 0.848553 0.113825 0.469120 11.00000 0.02025 0.01997 = 0.02430 -0.00115 0.00133 -0.00201 AFIX 23 H16A 2 0.901187 0.086783 0.437335 11.00000 -1.20000 H16B 2 0.810092 0.061873 0.490883 11.00000 -1.20000 AFIX 0 C17 1 0.900029 0.169399 0.535676 11.00000 0.02174 0.02042 = 0.02413 -0.00155 0.00268 -0.00349 AFIX 23 H17A 2 0.939474 0.220711 0.513931 11.00000 -1.20000 H17B 2 0.847404 0.197301 0.566986 11.00000 -1.20000 AFIX 0 C18 1 0.970535 0.110028 0.588259 11.00000 0.03051 0.02295 = 0.02736 -0.00011 -0.00315 -0.00378 AFIX 23 H18A 2 0.929258 0.064088 0.615216 11.00000 -1.20000 H18B 2 1.016545 0.075115 0.555558 11.00000 -1.20000 AFIX 0 C19 1 1.034116 0.164446 0.648706 11.00000 0.04711 0.03340 = 0.03535 -0.00284 -0.01465 -0.00813 AFIX 23 H19A 2 0.988652 0.194555 0.684814 11.00000 -1.20000 H19B 2 1.071102 0.214098 0.622449 11.00000 -1.20000 AFIX 0 C20 1 1.110141 0.103789 0.695106 11.00000 0.07750 0.05110 = 0.05107 0.00424 -0.03915 -0.00835 AFIX 137 H20A 2 1.157202 0.075822 0.659947 11.00000 -1.50000 H20B 2 1.073989 0.054557 0.721371 11.00000 -1.50000 H20C 2 1.148221 0.141901 0.733900 11.00000 -1.50000 AFIX 0 N31 5 0.584965 -0.116820 0.007782 11.00000 0.01512 0.01439 = 0.01326 0.00044 0.00383 -0.00125 C32 1 0.680388 -0.111682 0.036426 11.00000 0.01466 0.01535 = 0.01368 0.00023 0.00480 -0.00113 AFIX 43 H32 2 0.708140 -0.052229 0.048866 11.00000 -1.20000 AFIX 0 C33 1 0.742305 -0.190721 0.049174 11.00000 0.01586 0.01681 = 0.01557 0.00035 0.00664 0.00224 C34 1 0.844674 -0.184327 0.082139 11.00000 0.01592 0.01901 = 0.02162 0.00063 0.00604 0.00228 C35 1 0.899414 -0.265249 0.093830 11.00000 0.01617 0.02459 = 0.03319 0.00459 0.00493 0.00410 AFIX 43 H35 2 0.966790 -0.262740 0.116389 11.00000 -1.20000 AFIX 0 C36 1 0.856001 -0.351461 0.072526 11.00000 0.02570 0.01657 = 0.04340 0.00587 0.01125 0.00927 AFIX 43 H36 2 0.895592 -0.406105 0.080737 11.00000 -1.20000 AFIX 0 C37 1 0.759317 -0.359935 0.040529 11.00000 0.02579 0.01388 = 0.03857 -0.00031 0.00924 0.00158 AFIX 43 H37 2 0.732377 -0.419230 0.026499 11.00000 -1.20000 AFIX 0 C38 1 0.700262 -0.278987 0.028723 11.00000 0.01860 0.01580 = 0.02403 -0.00016 0.00846 0.00106 C39 1 0.598880 -0.281147 -0.002959 11.00000 0.02276 0.01476 = 0.03012 -0.00412 0.00371 -0.00390 AFIX 43 H39 2 0.568780 -0.338932 -0.017810 11.00000 -1.20000 AFIX 0 C40 1 0.544100 -0.201601 -0.012387 11.00000 0.01755 0.02088 = 0.02119 -0.00295 0.00116 -0.00330 AFIX 43 H40 2 0.476019 -0.204821 -0.033409 11.00000 -1.20000 AFIX 0 N41 5 0.883356 -0.096634 0.100601 11.00000 0.01302 0.01957 = 0.03558 -0.00419 0.00045 0.00380 H41 2 0.846705 -0.054794 0.107502 11.00000 -1.20000 C42 1 0.984508 -0.068822 0.100454 11.00000 0.01540 0.02634 = 0.02605 -0.00115 -0.00031 -0.00010 O43 6 1.054075 -0.123527 0.094302 11.00000 0.01654 0.02801 = 0.05261 -0.00365 0.00418 0.00209 N44 5 0.996137 0.024130 0.106552 11.00000 0.01530 0.02249 = 0.04511 -0.00456 -0.00124 -0.00019 H44 2 0.942856 0.059161 0.103366 11.00000 -1.20000 C45 1 1.094232 0.068931 0.101096 11.00000 0.02103 0.02588 = 0.03160 -0.00068 0.00118 -0.00504 AFIX 23 H45A 2 1.085500 0.124548 0.067544 11.00000 -1.20000 H45B 2 1.140314 0.025655 0.075778 11.00000 -1.20000 AFIX 0 C46 1 1.143623 0.098220 0.179406 11.00000 0.01677 0.02204 = 0.02703 -0.00088 0.00257 -0.00093 AFIX 23 H46A 2 1.155676 0.042606 0.212500 11.00000 -1.20000 H46B 2 1.097222 0.140130 0.205849 11.00000 -1.20000 AFIX 0 C47 1 1.244382 0.148048 0.169424 11.00000 0.01970 0.02083 = 0.02572 -0.00166 0.00372 -0.00244 AFIX 23 H47A 2 1.288812 0.106688 0.140593 11.00000 -1.20000 H47B 2 1.231120 0.204363 0.137410 11.00000 -1.20000 AFIX 0 C48 1 1.300456 0.176420 0.245129 11.00000 0.01924 0.02317 = 0.02562 -0.00207 0.00465 -0.00024 AFIX 23 H48A 2 1.310537 0.120914 0.278648 11.00000 -1.20000 H48B 2 1.258300 0.221205 0.272563 11.00000 -1.20000 AFIX 0 C49 1 1.403573 0.220592 0.232818 11.00000 0.02421 0.02361 = 0.02753 -0.00226 0.00644 -0.00431 AFIX 23 H49A 2 1.444355 0.177186 0.202850 11.00000 -1.20000 H49B 2 1.393221 0.278049 0.201749 11.00000 -1.20000 AFIX 0 C50 1 1.461782 0.244064 0.308540 11.00000 0.02502 0.02622 = 0.03518 -0.00221 0.00283 -0.00559 AFIX 137 H50A 2 1.531115 0.262461 0.298070 11.00000 -1.50000 H50B 2 1.463900 0.189498 0.342629 11.00000 -1.50000 H50C 2 1.428042 0.295437 0.333977 11.00000 -1.50000 AFIX 0 B61 3 0.737862 0.117500 0.147396 11.00000 0.02055 0.03148 = 0.02363 0.00195 0.00785 0.00777 F62 4 0.724461 0.033780 0.184100 11.00000 0.03106 0.03299 = 0.03404 0.00050 0.00705 -0.00239 F63 4 0.802336 0.172861 0.198074 11.00000 0.04980 0.04194 = 0.04507 -0.00630 -0.00578 -0.01105 F64 4 0.648393 0.161098 0.132721 11.00000 0.03158 0.04136 = 0.07189 -0.00568 -0.00095 0.01136 F65 4 0.787037 0.101348 0.080265 11.00000 0.03687 0.03847 = 0.02871 -0.00005 0.00872 -0.00319 HKLF 4 REM pag22_s2540_fr248 in P21/c #14 REM wR2 = 0.0594, GooF = S = 1.074, Restrained GooF = 1.074 for all data REM R1 = 0.0242 for 6348 Fo > 4sig(Fo) and 0.0318 for all 7499 data REM 426 parameters refined using 0 restraints END WGHT 0.0134 4.3062 REM Highest difference peak 1.041, deepest hole -0.653, 1-sigma level 0.077 Q1 1 0.5047 0.0019 0.0484 11.00000 0.05 1.04 Q2 1 0.5607 0.0068 0.0195 11.00000 0.05 1.00 Q3 1 0.6583 0.1669 0.1978 11.00000 0.05 0.60 Q4 1 0.4408 -0.0015 0.0593 11.00000 0.05 0.58 Q5 1 0.6979 0.1911 0.0931 11.00000 0.05 0.46 Q6 1 0.9976 -0.0026 0.1589 11.00000 0.05 0.46 Q7 1 1.0422 -0.1438 0.1701 11.00000 0.05 0.40 Q8 1 0.7088 0.0825 0.1431 11.00000 0.05 0.38 Q9 1 0.4468 -0.0053 0.1283 11.00000 0.05 0.37 Q10 1 0.7226 -0.3200 0.0396 11.00000 0.05 0.36 Q11 1 0.6274 -0.1212 0.0291 11.00000 0.05 0.36 Q12 1 0.7055 -0.1532 0.0525 11.00000 0.05 0.35 Q13 1 0.3941 -0.0633 0.2363 11.00000 0.05 0.35 Q14 1 0.7247 -0.2369 0.0399 11.00000 0.05 0.34 Q15 1 0.3193 -0.0876 0.1990 11.00000 0.05 0.34 Q16 1 1.3657 0.2865 0.2370 11.00000 0.05 0.34 Q17 1 0.5374 0.0057 0.3175 11.00000 0.05 0.33 Q18 1 0.8041 -0.3487 0.0631 11.00000 0.05 0.33 Q19 1 0.3833 -0.0408 0.0854 11.00000 0.05 0.33 Q20 1 0.7715 0.1267 0.1450 11.00000 0.05 0.33 ; _shelx_res_checksum 94482 _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 Pt1 Pt 0.500000 0.000000 0.000000 0.01192(4) Uani 1 2 d S . P . . N1 N 0.43505(14) -0.03639(13) 0.09873(11) 0.0134(4) Uani 1 1 d . . . . . C2 C 0.48065(17) -0.01557(14) 0.16735(13) 0.0143(4) Uani 1 1 d . . . . . H2 H 0.543857 0.016084 0.168339 0.017 Uiso 1 1 calc R U . . . C3 C 0.44009(17) -0.03803(15) 0.23857(13) 0.0142(4) Uani 1 1 d . . . . . C4 C 0.49053(18) -0.01651(15) 0.31270(14) 0.0160(5) Uani 1 1 d . . . . . C5 C 0.44292(18) -0.04028(17) 0.37915(14) 0.0186(5) Uani 1 1 d . . . . . H5 H 0.474590 -0.025903 0.428626 0.022 Uiso 1 1 calc R U . . . C6 C 0.34830(19) -0.08542(17) 0.37460(14) 0.0208(5) Uani 1 1 d . . . . . H6 H 0.317843 -0.101422 0.421336 0.025 Uiso 1 1 calc R U . . . C7 C 0.29893(18) -0.10693(17) 0.30525(14) 0.0200(5) Uani 1 1 d . . . . . H7 H 0.235089 -0.137538 0.303774 0.024 Uiso 1 1 calc R U . . . C8 C 0.34372(17) -0.08323(15) 0.23569(14) 0.0158(4) Uani 1 1 d . . . . . C9 C 0.29721(17) -0.10363(16) 0.16169(14) 0.0172(5) Uani 1 1 d . . . . . H9 H 0.232803 -0.133269 0.157935 0.021 Uiso 1 1 calc R U . . . C10 C 0.34341(17) -0.08140(15) 0.09587(13) 0.0161(5) Uani 1 1 d . . . . . H10 H 0.311546 -0.097394 0.046816 0.019 Uiso 1 1 calc R U . . . N11 N 0.58559(16) 0.02672(16) 0.31398(12) 0.0203(4) Uani 1 1 d . . . . . H11 H 0.616(2) 0.029(2) 0.2727(18) 0.024 Uiso 1 1 d . U . . . C12 C 0.63373(18) 0.07330(17) 0.37644(14) 0.0197(5) Uani 1 1 d . . . . . O13 O 0.60213(14) 0.07429(15) 0.44159(10) 0.0310(4) Uani 1 1 d . . . . . N14 N 0.71891(17) 0.11885(16) 0.35858(13) 0.0248(5) Uani 1 1 d . . . . . H14 H 0.735(2) 0.120(2) 0.3133(18) 0.030 Uiso 1 1 d . U . . . C15 C 0.77692(19) 0.17239(18) 0.41736(15) 0.0244(5) Uani 1 1 d . . . . . H15A H 0.729227 0.205059 0.450176 0.029 Uiso 1 1 calc R U . . . H15B H 0.816794 0.220144 0.391246 0.029 Uiso 1 1 calc R U . . . C16 C 0.84855(19) 0.11383(17) 0.46912(15) 0.0215(5) Uani 1 1 d . . . . . H16A H 0.901187 0.086783 0.437335 0.026 Uiso 1 1 calc R U . . . H16B H 0.810092 0.061873 0.490883 0.026 Uiso 1 1 calc R U . . . C17 C 0.90003(19) 0.16940(17) 0.53568(15) 0.0220(5) Uani 1 1 d . . . . . H17A H 0.939474 0.220711 0.513931 0.026 Uiso 1 1 calc R U . . . H17B H 0.847404 0.197301 0.566986 0.026 Uiso 1 1 calc R U . . . C18 C 0.9705(2) 0.11003(18) 0.58826(16) 0.0271(6) Uani 1 1 d . . . . . H18A H 0.929258 0.064088 0.615216 0.033 Uiso 1 1 calc R U . . . H18B H 1.016545 0.075115 0.555558 0.033 Uiso 1 1 calc R U . . . C19 C 1.0341(3) 0.1644(2) 0.64871(18) 0.0393(7) Uani 1 1 d . . . . . H19A H 0.988652 0.194555 0.684814 0.047 Uiso 1 1 calc R U . . . H19B H 1.071102 0.214098 0.622449 0.047 Uiso 1 1 calc R U . . . C20 C 1.1101(3) 0.1038(3) 0.6951(2) 0.0616(11) Uani 1 1 d . . . . . H20A H 1.157202 0.075822 0.659947 0.092 Uiso 1 1 calc R U . . . H20B H 1.073989 0.054557 0.721371 0.092 Uiso 1 1 calc R U . . . H20C H 1.148221 0.141901 0.733900 0.092 Uiso 1 1 calc R U . . . N31 N 0.58497(14) -0.11682(13) 0.00778(11) 0.0141(4) Uani 1 1 d . . . . . C32 C 0.68039(17) -0.11168(16) 0.03643(13) 0.0144(4) Uani 1 1 d . . . . . H32 H 0.708140 -0.052229 0.048866 0.017 Uiso 1 1 calc R U . . . C33 C 0.74230(17) -0.19072(16) 0.04917(13) 0.0159(4) Uani 1 1 d . . . . . C34 C 0.84467(18) -0.18433(16) 0.08214(14) 0.0187(5) Uani 1 1 d . . . . . C35 C 0.89941(19) -0.26525(18) 0.09383(16) 0.0245(5) Uani 1 1 d . . . . . H35 H 0.966790 -0.262740 0.116389 0.029 Uiso 1 1 calc R U . . . C36 C 0.8560(2) -0.35146(17) 0.07253(17) 0.0282(6) Uani 1 1 d . . . . . H36 H 0.895592 -0.406105 0.080737 0.034 Uiso 1 1 calc R U . . . C37 C 0.7593(2) -0.35993(17) 0.04053(16) 0.0258(6) Uani 1 1 d . . . . . H37 H 0.732377 -0.419230 0.026499 0.031 Uiso 1 1 calc R U . . . C38 C 0.70026(18) -0.27899(16) 0.02872(14) 0.0192(5) Uani 1 1 d . . . . . C39 C 0.59888(19) -0.28115(16) -0.00296(15) 0.0225(5) Uani 1 1 d . . . . . H39 H 0.568780 -0.338932 -0.017810 0.027 Uiso 1 1 calc R U . . . C40 C 0.54410(19) -0.20160(17) -0.01239(14) 0.0199(5) Uani 1 1 d . . . . . H40 H 0.476019 -0.204821 -0.033409 0.024 Uiso 1 1 calc R U . . . N41 N 0.88336(16) -0.09663(15) 0.10060(14) 0.0228(5) Uani 1 1 d . . . . . H41 H 0.847(2) -0.055(2) 0.1075(18) 0.027 Uiso 1 1 d . U . . . C42 C 0.98451(18) -0.06882(18) 0.10045(15) 0.0227(5) Uani 1 1 d . . . . . O43 O 1.05407(14) -0.12353(13) 0.09430(13) 0.0323(5) Uani 1 1 d . . . . . N44 N 0.99614(17) 0.02413(16) 0.10655(15) 0.0278(5) Uani 1 1 d . . . . . H44 H 0.943(2) 0.059(2) 0.1034(18) 0.033 Uiso 1 1 d . U . . . C45 C 1.09423(19) 0.06893(19) 0.10110(16) 0.0262(6) Uani 1 1 d . . . . . H45A H 1.085500 0.124548 0.067544 0.031 Uiso 1 1 calc R U . . . H45B H 1.140314 0.025655 0.075778 0.031 Uiso 1 1 calc R U . . . C46 C 1.14362(18) 0.09822(17) 0.17941(15) 0.0219(5) Uani 1 1 d . . . . . H46A H 1.155676 0.042606 0.212500 0.026 Uiso 1 1 calc R U . . . H46B H 1.097222 0.140130 0.205849 0.026 Uiso 1 1 calc R U . . . C47 C 1.24438(19) 0.14805(17) 0.16942(15) 0.0220(5) Uani 1 1 d . . . . . H47A H 1.288812 0.106688 0.140593 0.026 Uiso 1 1 calc R U . . . H47B H 1.231120 0.204363 0.137410 0.026 Uiso 1 1 calc R U . . . C48 C 1.30046(19) 0.17642(18) 0.24513(15) 0.0225(5) Uani 1 1 d . . . . . H48A H 1.310537 0.120914 0.278648 0.027 Uiso 1 1 calc R U . . . H48B H 1.258300 0.221205 0.272563 0.027 Uiso 1 1 calc R U . . . C49 C 1.4036(2) 0.22059(18) 0.23282(15) 0.0249(5) Uani 1 1 d . . . . . H49A H 1.444355 0.177186 0.202850 0.030 Uiso 1 1 calc R U . . . H49B H 1.393221 0.278049 0.201749 0.030 Uiso 1 1 calc R U . . . C50 C 1.4618(2) 0.24406(19) 0.30854(16) 0.0288(6) Uani 1 1 d . . . . . H50A H 1.531115 0.262461 0.298070 0.043 Uiso 1 1 calc R U . . . H50B H 1.463900 0.189498 0.342629 0.043 Uiso 1 1 calc R U . . . H50C H 1.428042 0.295437 0.333977 0.043 Uiso 1 1 calc R U . . . B61 B 0.7379(2) 0.1175(2) 0.14740(17) 0.0250(6) Uani 1 1 d . . . . . F62 F 0.72446(12) 0.03378(12) 0.18410(10) 0.0325(4) Uani 1 1 d . . . . . F63 F 0.80234(15) 0.17286(13) 0.19807(11) 0.0459(5) Uani 1 1 d . . . . . F64 F 0.64839(14) 0.16110(13) 0.13272(12) 0.0484(5) Uani 1 1 d . . . . . F65 F 0.78704(13) 0.10135(12) 0.08026(9) 0.0344(4) 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 Pt1 0.00991(6) 0.01379(6) 0.01225(6) 0.00033(5) 0.00225(4) 0.00023(5) N1 0.0121(9) 0.0144(8) 0.0140(9) -0.0004(7) 0.0021(7) 0.0004(7) C2 0.0117(10) 0.0135(11) 0.0177(11) 0.0000(8) 0.0015(8) 0.0013(8) C3 0.0132(10) 0.0130(10) 0.0165(11) 0.0013(9) 0.0028(8) 0.0015(9) C4 0.0145(11) 0.0151(11) 0.0186(11) 0.0013(8) 0.0020(9) 0.0024(8) C5 0.0216(12) 0.0206(11) 0.0140(11) 0.0019(9) 0.0033(9) 0.0017(10) C6 0.0233(12) 0.0222(12) 0.0180(12) 0.0030(9) 0.0091(10) -0.0010(10) C7 0.0171(11) 0.0206(12) 0.0229(12) 0.0008(10) 0.0069(10) -0.0043(9) C8 0.0160(11) 0.0130(10) 0.0188(11) 0.0006(9) 0.0043(9) 0.0013(9) C9 0.0140(11) 0.0147(10) 0.0230(12) -0.0003(9) 0.0031(9) -0.0020(9) C10 0.0151(11) 0.0168(11) 0.0164(11) -0.0025(9) 0.0015(9) -0.0009(9) N11 0.0161(10) 0.0319(11) 0.0133(10) 0.0005(8) 0.0042(8) -0.0033(8) C12 0.0160(11) 0.0256(12) 0.0173(12) 0.0022(10) -0.0005(9) 0.0007(10) O13 0.0277(10) 0.0488(12) 0.0167(9) -0.0042(8) 0.0038(8) -0.0116(9) N14 0.0216(11) 0.0347(12) 0.0181(10) 0.0017(9) 0.0008(9) -0.0058(9) C15 0.0211(12) 0.0243(12) 0.0273(13) 0.0031(11) -0.0017(10) -0.0034(10) C16 0.0202(12) 0.0200(12) 0.0243(13) -0.0012(10) 0.0013(10) -0.0020(10) C17 0.0217(12) 0.0204(12) 0.0241(13) -0.0015(10) 0.0027(10) -0.0035(10) C18 0.0305(14) 0.0229(13) 0.0274(14) -0.0001(11) -0.0032(11) -0.0038(11) C19 0.0471(19) 0.0334(16) 0.0353(16) -0.0028(13) -0.0147(14) -0.0081(14) C20 0.078(3) 0.051(2) 0.051(2) 0.0042(18) -0.039(2) -0.008(2) N31 0.0151(9) 0.0144(9) 0.0133(9) 0.0004(7) 0.0038(7) -0.0012(7) C32 0.0147(11) 0.0153(10) 0.0137(10) 0.0002(8) 0.0048(8) -0.0011(8) C33 0.0159(11) 0.0168(11) 0.0156(11) 0.0003(9) 0.0066(9) 0.0022(9) C34 0.0159(11) 0.0190(11) 0.0216(12) 0.0006(9) 0.0060(9) 0.0023(9) C35 0.0162(12) 0.0246(13) 0.0332(14) 0.0046(11) 0.0049(10) 0.0041(10) C36 0.0257(14) 0.0166(12) 0.0434(16) 0.0059(11) 0.0113(12) 0.0093(10) C37 0.0258(13) 0.0139(11) 0.0386(15) -0.0003(10) 0.0092(11) 0.0016(10) C38 0.0186(12) 0.0158(11) 0.0240(12) -0.0002(9) 0.0085(10) 0.0011(9) C39 0.0228(12) 0.0148(11) 0.0301(14) -0.0041(10) 0.0037(10) -0.0039(10) C40 0.0176(12) 0.0209(12) 0.0212(12) -0.0030(10) 0.0012(9) -0.0033(10) N41 0.0130(10) 0.0196(10) 0.0356(13) -0.0042(9) 0.0005(9) 0.0038(8) C42 0.0154(12) 0.0263(13) 0.0260(13) -0.0012(10) -0.0003(10) -0.0001(10) O43 0.0165(9) 0.0280(10) 0.0526(13) -0.0037(9) 0.0042(8) 0.0021(8) N44 0.0153(10) 0.0225(11) 0.0451(15) -0.0046(10) -0.0012(10) -0.0002(9) C45 0.0210(13) 0.0259(13) 0.0316(14) -0.0007(11) 0.0012(11) -0.0050(11) C46 0.0168(12) 0.0220(12) 0.0270(13) -0.0009(10) 0.0026(10) -0.0009(10) C47 0.0197(12) 0.0208(12) 0.0257(13) -0.0017(10) 0.0037(10) -0.0024(10) C48 0.0192(12) 0.0232(12) 0.0256(13) -0.0021(10) 0.0046(10) -0.0002(10) C49 0.0242(13) 0.0236(12) 0.0275(13) -0.0023(10) 0.0064(11) -0.0043(10) C50 0.0250(14) 0.0262(13) 0.0352(15) -0.0022(12) 0.0028(12) -0.0056(11) B61 0.0206(14) 0.0315(15) 0.0236(14) 0.0019(12) 0.0079(11) 0.0078(12) F62 0.0311(9) 0.0330(8) 0.0340(9) 0.0005(7) 0.0070(7) -0.0024(7) F63 0.0498(11) 0.0419(10) 0.0451(11) -0.0063(9) -0.0058(9) -0.0110(9) F64 0.0316(10) 0.0414(10) 0.0719(14) -0.0057(10) -0.0010(9) 0.0114(8) F65 0.0369(9) 0.0385(9) 0.0287(8) 0.0000(7) 0.0087(7) -0.0032(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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 Pt1 N1 180.0 . 3_655 ? N1 Pt1 N31 89.46(7) 3_655 3_655 ? N1 Pt1 N31 89.46(7) . . ? N1 Pt1 N31 90.54(7) 3_655 . ? N1 Pt1 N31 90.54(7) . 3_655 ? N31 Pt1 N31 180.00(6) . 3_655 ? C2 N1 Pt1 119.93(15) . . ? C2 N1 C10 119.37(19) . . ? C10 N1 Pt1 120.70(15) . . ? N1 C2 H2 118.3 . . ? N1 C2 C3 123.3(2) . . ? C3 C2 H2 118.3 . . ? C2 C3 C4 123.1(2) . . ? C2 C3 C8 117.4(2) . . ? C8 C3 C4 119.6(2) . . ? C5 C4 C3 118.3(2) . . ? C5 C4 N11 123.3(2) . . ? N11 C4 C3 118.5(2) . . ? C4 C5 H5 119.5 . . ? C4 C5 C6 121.0(2) . . ? C6 C5 H5 119.5 . . ? C5 C6 H6 119.0 . . ? C7 C6 C5 122.0(2) . . ? C7 C6 H6 119.0 . . ? C6 C7 H7 120.4 . . ? C6 C7 C8 119.2(2) . . ? C8 C7 H7 120.4 . . ? C7 C8 C3 119.9(2) . . ? C7 C8 C9 122.4(2) . . ? C9 C8 C3 117.7(2) . . ? C8 C9 H9 119.6 . . ? C10 C9 C8 120.8(2) . . ? C10 C9 H9 119.6 . . ? N1 C10 H10 119.3 . . ? C9 C10 N1 121.4(2) . . ? C9 C10 H10 119.3 . . ? C4 N11 H11 119(2) . . ? C12 N11 C4 126.5(2) . . ? C12 N11 H11 115(2) . . ? O13 C12 N11 123.5(2) . . ? O13 C12 N14 122.5(2) . . ? N14 C12 N11 113.9(2) . . ? C12 N14 H14 119(2) . . ? C12 N14 C15 120.6(2) . . ? C15 N14 H14 120(2) . . ? N14 C15 H15A 108.9 . . ? N14 C15 H15B 108.9 . . ? N14 C15 C16 113.6(2) . . ? H15A C15 H15B 107.7 . . ? C16 C15 H15A 108.9 . . ? C16 C15 H15B 108.9 . . ? C15 C16 H16A 109.1 . . ? C15 C16 H16B 109.1 . . ? C15 C16 C17 112.7(2) . . ? H16A C16 H16B 107.8 . . ? C17 C16 H16A 109.1 . . ? C17 C16 H16B 109.1 . . ? C16 C17 H17A 109.1 . . ? C16 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? C18 C17 C16 112.5(2) . . ? C18 C17 H17A 109.1 . . ? C18 C17 H17B 109.1 . . ? C17 C18 H18A 108.7 . . ? C17 C18 H18B 108.7 . . ? H18A C18 H18B 107.6 . . ? C19 C18 C17 114.4(2) . . ? C19 C18 H18A 108.7 . . ? C19 C18 H18B 108.7 . . ? C18 C19 H19A 109.1 . . ? C18 C19 H19B 109.1 . . ? C18 C19 C20 112.7(3) . . ? H19A C19 H19B 107.8 . . ? C20 C19 H19A 109.1 . . ? C20 C19 H19B 109.1 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C32 N31 Pt1 119.28(15) . . ? C32 N31 C40 119.6(2) . . ? C40 N31 Pt1 121.00(16) . . ? N31 C32 H32 118.6 . . ? N31 C32 C33 122.8(2) . . ? C33 C32 H32 118.6 . . ? C32 C33 C34 122.2(2) . . ? C32 C33 C38 117.9(2) . . ? C38 C33 C34 119.9(2) . . ? C35 C34 C33 118.4(2) . . ? C35 C34 N41 123.4(2) . . ? N41 C34 C33 118.2(2) . . ? C34 C35 H35 119.8 . . ? C34 C35 C36 120.3(2) . . ? C36 C35 H35 119.8 . . ? C35 C36 H36 118.6 . . ? C37 C36 C35 122.7(2) . . ? C37 C36 H36 118.6 . . ? C36 C37 H37 120.6 . . ? C36 C37 C38 118.7(2) . . ? C38 C37 H37 120.6 . . ? C37 C38 C33 119.9(2) . . ? C37 C38 C39 122.7(2) . . ? C39 C38 C33 117.5(2) . . ? C38 C39 H39 119.6 . . ? C40 C39 C38 120.8(2) . . ? C40 C39 H39 119.6 . . ? N31 C40 H40 119.3 . . ? C39 C40 N31 121.4(2) . . ? C39 C40 H40 119.3 . . ? C34 N41 H41 121(2) . . ? C34 N41 C42 126.8(2) . . ? C42 N41 H41 112(2) . . ? O43 C42 N41 122.8(2) . . ? O43 C42 N44 124.3(2) . . ? N44 C42 N41 112.9(2) . . ? C42 N44 H44 119(2) . . ? C42 N44 C45 122.1(2) . . ? C45 N44 H44 118(2) . . ? N44 C45 H45A 108.8 . . ? N44 C45 H45B 108.8 . . ? N44 C45 C46 113.6(2) . . ? H45A C45 H45B 107.7 . . ? C46 C45 H45A 108.8 . . ? C46 C45 H45B 108.8 . . ? C45 C46 H46A 109.4 . . ? C45 C46 H46B 109.4 . . ? C45 C46 C47 111.0(2) . . ? H46A C46 H46B 108.0 . . ? C47 C46 H46A 109.4 . . ? C47 C46 H46B 109.4 . . ? C46 C47 H47A 108.7 . . ? C46 C47 H47B 108.7 . . ? H47A C47 H47B 107.6 . . ? C48 C47 C46 114.3(2) . . ? C48 C47 H47A 108.7 . . ? C48 C47 H47B 108.7 . . ? C47 C48 H48A 109.1 . . ? C47 C48 H48B 109.1 . . ? C47 C48 C49 112.7(2) . . ? H48A C48 H48B 107.8 . . ? C49 C48 H48A 109.1 . . ? C49 C48 H48B 109.1 . . ? C48 C49 H49A 109.1 . . ? C48 C49 H49B 109.1 . . ? H49A C49 H49B 107.8 . . ? C50 C49 C48 112.6(2) . . ? C50 C49 H49A 109.1 . . ? C50 C49 H49B 109.1 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? F62 B61 F63 107.2(2) . . ? F62 B61 F65 108.5(2) . . ? F64 B61 F62 111.0(2) . . ? F64 B61 F63 109.8(2) . . ? F64 B61 F65 111.8(2) . . ? F65 B61 F63 108.3(2) . . ? 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 Pt1 N1 2.0201(19) . ? Pt1 N1 2.0201(19) 3_655 ? Pt1 N31 2.0208(19) 3_655 ? Pt1 N31 2.0207(19) . ? N1 C2 1.329(3) . ? N1 C10 1.371(3) . ? C2 H2 0.9500 . ? C2 C3 1.406(3) . ? C3 C4 1.439(3) . ? C3 C8 1.427(3) . ? C4 C5 1.382(3) . ? C4 N11 1.400(3) . ? C5 H5 0.9500 . ? C5 C6 1.406(3) . ? C6 H6 0.9500 . ? C6 C7 1.363(3) . ? C7 H7 0.9500 . ? C7 C8 1.410(3) . ? C8 C9 1.413(3) . ? C9 H9 0.9500 . ? C9 C10 1.358(3) . ? C10 H10 0.9500 . ? N11 H11 0.84(3) . ? N11 C12 1.389(3) . ? C12 O13 1.221(3) . ? C12 N14 1.353(3) . ? N14 H14 0.82(3) . ? N14 C15 1.454(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.516(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.525(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.522(4) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C19 1.516(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.521(5) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? N31 C32 1.327(3) . ? N31 C40 1.370(3) . ? C32 H32 0.9500 . ? C32 C33 1.410(3) . ? C33 C34 1.437(3) . ? C33 C38 1.422(3) . ? C34 C35 1.379(3) . ? C34 N41 1.391(3) . ? C35 H35 0.9500 . ? C35 C36 1.406(4) . ? C36 H36 0.9500 . ? C36 C37 1.365(4) . ? C37 H37 0.9500 . ? C37 C38 1.410(3) . ? C38 C39 1.415(3) . ? C39 H39 0.9500 . ? C39 C40 1.358(3) . ? C40 H40 0.9500 . ? N41 H41 0.79(3) . ? N41 C42 1.394(3) . ? C42 O43 1.219(3) . ? C42 N44 1.349(3) . ? N44 H44 0.86(3) . ? N44 C45 1.455(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C45 C46 1.523(4) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C46 C47 1.530(3) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C47 C48 1.517(3) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C48 C49 1.529(3) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C49 C50 1.513(4) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? B61 F62 1.377(3) . ? B61 F63 1.426(4) . ? B61 F64 1.348(3) . ? B61 F65 1.380(3) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N11 H11 F62 0.84(3) 2.16(3) 2.979(3) 167(3) . yes N14 H14 F63 0.82(3) 2.35(3) 3.136(3) 160(3) . yes N41 H41 F65 0.79(3) 2.42(3) 3.131(3) 152(3) . yes N44 H44 F65 0.86(3) 2.16(3) 2.985(3) 160(3) . yes 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 Pt1 N1 C2 C3 179.64(16) . . . . ? Pt1 N1 C10 C9 -177.83(17) . . . . ? Pt1 N31 C32 C33 175.15(16) . . . . ? Pt1 N31 C40 C39 -176.00(19) . . . . ? N1 C2 C3 C4 179.1(2) . . . . ? N1 C2 C3 C8 -1.7(3) . . . . ? C2 N1 C10 C9 1.3(3) . . . . ? C2 C3 C4 C5 178.8(2) . . . . ? C2 C3 C4 N11 -1.7(3) . . . . ? C2 C3 C8 C7 -179.6(2) . . . . ? C2 C3 C8 C9 1.2(3) . . . . ? C3 C4 C5 C6 0.8(3) . . . . ? C3 C4 N11 C12 162.6(2) . . . . ? C3 C8 C9 C10 0.5(3) . . . . ? C4 C3 C8 C7 -0.4(3) . . . . ? C4 C3 C8 C9 -179.6(2) . . . . ? C4 C5 C6 C7 -0.6(4) . . . . ? C4 N11 C12 O13 7.5(4) . . . . ? C4 N11 C12 N14 -171.8(2) . . . . ? C5 C4 N11 C12 -17.9(4) . . . . ? C5 C6 C7 C8 -0.1(4) . . . . ? C6 C7 C8 C3 0.6(3) . . . . ? C6 C7 C8 C9 179.8(2) . . . . ? C7 C8 C9 C10 -178.7(2) . . . . ? C8 C3 C4 C5 -0.3(3) . . . . ? C8 C3 C4 N11 179.2(2) . . . . ? C8 C9 C10 N1 -1.8(3) . . . . ? C10 N1 C2 C3 0.5(3) . . . . ? N11 C4 C5 C6 -178.6(2) . . . . ? N11 C12 N14 C15 178.8(2) . . . . ? C12 N14 C15 C16 82.1(3) . . . . ? O13 C12 N14 C15 -0.4(4) . . . . ? N14 C15 C16 C17 -173.8(2) . . . . ? C15 C16 C17 C18 179.1(2) . . . . ? C16 C17 C18 C19 172.2(2) . . . . ? C17 C18 C19 C20 -174.8(3) . . . . ? N31 C32 C33 C34 -178.3(2) . . . . ? N31 C32 C33 C38 1.3(3) . . . . ? C32 N31 C40 C39 0.7(3) . . . . ? C32 C33 C34 C35 178.9(2) . . . . ? C32 C33 C34 N41 -1.1(3) . . . . ? C32 C33 C38 C37 -179.9(2) . . . . ? C32 C33 C38 C39 -0.1(3) . . . . ? C33 C34 C35 C36 1.1(4) . . . . ? C33 C34 N41 C42 -150.2(2) . . . . ? C33 C38 C39 C40 -0.7(4) . . . . ? C34 C33 C38 C37 -0.3(3) . . . . ? C34 C33 C38 C39 179.5(2) . . . . ? C34 C35 C36 C37 -0.6(4) . . . . ? C34 N41 C42 O43 -10.8(4) . . . . ? C34 N41 C42 N44 168.2(2) . . . . ? C35 C34 N41 C42 29.8(4) . . . . ? C35 C36 C37 C38 -0.4(4) . . . . ? C36 C37 C38 C33 0.8(4) . . . . ? C36 C37 C38 C39 -179.0(3) . . . . ? C37 C38 C39 C40 179.1(2) . . . . ? C38 C33 C34 C35 -0.7(3) . . . . ? C38 C33 C34 N41 179.3(2) . . . . ? C38 C39 C40 N31 0.5(4) . . . . ? C40 N31 C32 C33 -1.6(3) . . . . ? N41 C34 C35 C36 -178.9(2) . . . . ? N41 C42 N44 C45 -174.8(2) . . . . ? C42 N44 C45 C46 -102.7(3) . . . . ? O43 C42 N44 C45 4.2(4) . . . . ? N44 C45 C46 C47 -177.9(2) . . . . ? C45 C46 C47 C48 -177.9(2) . . . . ? C46 C47 C48 C49 176.5(2) . . . . ? C47 C48 C49 C50 -176.9(2) . . . . ?