#------------------------------------------------------------------------------ #$Date: 2014-01-29 21:02:59 +0200 (Wed, 29 Jan 2014) $ #$Revision: 97951 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/33/18/4331894.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the Crystal Eye server at # http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the # Peter Murray-Rust laboratory. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_4331894 loop_ _publ_author_name 'Yamashita, Fumikazu' 'Kuniyasu, Hitoshi' 'Terao, Jun' 'Kambe, Nobuaki' _publ_section_title ; cis-to-trans Isomerization Promoted by Pyridine as a Crucial Step for the Selective Preparation oftrans-Pt(SAr)(Cl)(PAr‘3)2 ; _journal_issue 3 _journal_name_full 'Inorganic Chemistry' _journal_page_first 1399 _journal_page_last 1404 _journal_paper_doi 10.1021/ic051780l _journal_volume 45 _journal_year 2006 _chemical_formula_sum 'C43 H36 Br Cl3 P2 Pt S' _chemical_formula_weight 1028.12 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.714(2) _cell_angle_beta 88.574(2) _cell_angle_gamma 79.061(3) _cell_formula_units_Z 2 _cell_length_a 11.6513(5) _cell_length_b 12.5267(8) _cell_length_c 14.5392(8) _cell_measurement_reflns_used 15900 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 2.2 _cell_volume 2027.32(19) _computing_cell_refinement PROCESS-AUTO _computing_data_collection PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_publication_material 'teXsan Ver. 1.11' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF94 (PATTY)' _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 0.9935 _diffrn_measured_fraction_theta_max 0.9935 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 19612 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _exptl_absorpt_coefficient_mu 4.794 _exptl_absorpt_correction_T_max 0.487 _exptl_absorpt_correction_T_min 0.236 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.684 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _refine_diff_density_max 2.66 _refine_diff_density_min -1.87 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.913 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 460 _refine_ls_number_reflns 8358 _refine_ls_R_factor_gt 0.0403 _refine_ls_shift/su_max 0.0115 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1149 _reflns_number_gt 8358 _reflns_number_total 9213 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file ic051780lsup1.cif _[local]_cod_data_source_block yama4 _[local]_cod_cif_authors_sg_H-M 'P -1 ' _[local]_cod_chemical_formula_sum_orig 'C43 H36 Br Cl3 P2 Pt S ' _cod_original_cell_volume 2027.3(2) _cod_database_code 4331894 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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_calc_flag Pt Pt 0.34656(2) 0.20511(2) 0.21585(1) 0.02746(6) Uani 1.00 d Br Br 0.38737(7) 0.69439(7) 0.44482(5) 0.0652(2) Uani 1.00 d Cl(1) Cl 0.4052(1) 0.0106(1) 0.25639(10) 0.0382(3) Uani 1.00 d Cl(2) Cl 0.2409(4) 0.2965(3) 0.6280(3) 0.144(1) Uani 1.00 d Cl(3) Cl 0.2978(2) 0.1553(2) 0.8126(2) 0.0933(9) Uani 1.00 d S S 0.2952(1) 0.3953(1) 0.15807(10) 0.0369(3) Uani 1.00 d P(1) P 0.5447(1) 0.2134(1) 0.20767(8) 0.0263(3) Uani 1.00 d P(2) P 0.1476(1) 0.1976(1) 0.21321(9) 0.0309(3) Uani 1.00 d C(1) C 0.3287(5) 0.4687(5) 0.2411(4) 0.037(1) Uani 1.00 d C(2) C 0.3338(6) 0.5815(5) 0.2062(4) 0.044(2) Uani 1.00 d C(3) C 0.3508(6) 0.6478(5) 0.2668(4) 0.048(2) Uani 1.00 d C(4) C 0.3649(5) 0.6015(5) 0.3622(4) 0.046(2) Uani 1.00 d C(5) C 0.3606(6) 0.4900(6) 0.3986(4) 0.051(2) Uani 1.00 d C(6) C 0.3438(6) 0.4241(5) 0.3381(4) 0.048(2) Uani 1.00 d C(7) C 0.6276(5) 0.1193(4) 0.3096(3) 0.031(1) Uani 1.00 d C(8) C 0.7372(5) 0.0540(5) 0.3024(4) 0.042(2) Uani 1.00 d C(9) C 0.7951(6) -0.0168(6) 0.3819(5) 0.053(2) Uani 1.00 d C(10) C 0.7446(7) -0.0221(6) 0.4699(5) 0.056(2) Uani 1.00 d C(11) C 0.6369(7) 0.0427(6) 0.4777(4) 0.053(2) Uani 1.00 d C(12) C 0.5783(5) 0.1121(5) 0.3989(4) 0.041(1) Uani 1.00 d C(13) C 0.5925(4) 0.3456(4) 0.2012(3) 0.032(1) Uani 1.00 d C(14) C 0.5843(5) 0.4240(5) 0.1153(4) 0.041(1) Uani 1.00 d C(15) C 0.6191(7) 0.5249(6) 0.1089(5) 0.054(2) Uani 1.00 d C(16) C 0.6612(8) 0.5484(6) 0.1878(6) 0.064(2) Uani 1.00 d C(17) C 0.6676(9) 0.4716(7) 0.2742(6) 0.070(3) Uani 1.00 d C(18) C 0.6347(7) 0.3716(6) 0.2795(4) 0.054(2) Uani 1.00 d C(19) C 0.6067(4) 0.1748(4) 0.1014(3) 0.029(1) Uani 1.00 d C(20) C 0.5386(5) 0.1365(5) 0.0418(4) 0.039(1) Uani 1.00 d C(21) C 0.5855(6) 0.1074(6) -0.0387(4) 0.047(2) Uani 1.00 d C(22) C 0.6981(6) 0.1163(5) -0.0631(4) 0.045(2) Uani 1.00 d C(23) C 0.7656(5) 0.1571(6) -0.0074(4) 0.044(2) Uani 1.00 d C(24) C 0.7196(5) 0.1864(5) 0.0748(4) 0.039(1) Uani 1.00 d C(25) C 0.0767(4) 0.2820(5) 0.1037(4) 0.034(1) Uani 1.00 d C(26) C -0.0371(5) 0.3436(5) 0.1001(4) 0.043(2) Uani 1.00 d C(27) C -0.0922(5) 0.3958(6) 0.0135(5) 0.049(2) Uani 1.00 d C(28) C -0.0345(6) 0.3892(6) -0.0706(5) 0.052(2) Uani 1.00 d C(29) C 0.0781(6) 0.3306(6) -0.0663(4) 0.053(2) Uani 1.00 d C(30) C 0.1342(5) 0.2777(6) 0.0191(4) 0.047(2) Uani 1.00 d C(31) C 0.1069(4) 0.0623(5) 0.2185(4) 0.036(1) Uani 1.00 d C(32) C 0.1441(5) -0.0291(5) 0.2943(4) 0.042(2) Uani 1.00 d C(33) C 0.1106(6) -0.1303(5) 0.2988(5) 0.049(2) Uani 1.00 d C(34) C 0.0393(6) -0.1445(6) 0.2303(5) 0.054(2) Uani 1.00 d C(35) C 0.0003(6) -0.0532(6) 0.1549(5) 0.051(2) Uani 1.00 d C(36) C 0.0342(5) 0.0471(5) 0.1485(4) 0.044(2) Uani 1.00 d C(37) C 0.0625(4) 0.2473(5) 0.3077(4) 0.036(1) Uani 1.00 d C(38) C 0.0763(7) 0.3474(7) 0.3277(6) 0.069(3) Uani 1.00 d C(39) C 0.0125(8) 0.3869(8) 0.3979(7) 0.086(3) Uani 1.00 d C(40) C -0.0690(8) 0.3306(8) 0.4481(6) 0.072(3) Uani 1.00 d C(41) C -0.0830(8) 0.2328(8) 0.4278(6) 0.073(3) Uani 1.00 d C(42) C -0.0196(7) 0.1915(6) 0.3576(5) 0.057(2) Uani 1.00 d C(43) C 0.3500(8) 0.2037(8) 0.7000(8) 0.090(4) Uani 1.00 d H(1) H 0.3254 0.6144 0.1367 0.0525 Uiso 1.00 calc H(2) H 0.3527 0.7286 0.2415 0.0574 Uiso 1.00 calc H(3) H 0.3696 0.4574 0.4684 0.0614 Uiso 1.00 calc H(4) H 0.3423 0.3432 0.3640 0.0582 Uiso 1.00 calc H(5) H 0.7741 0.0581 0.2393 0.0501 Uiso 1.00 calc H(6) H 0.8729 -0.0636 0.3759 0.0644 Uiso 1.00 calc H(7) H 0.7864 -0.0726 0.5275 0.0666 Uiso 1.00 calc H(8) H 0.6010 0.0395 0.5410 0.0636 Uiso 1.00 calc H(9) H 0.4999 0.1577 0.4056 0.0495 Uiso 1.00 calc H(10) H 0.5528 0.4070 0.0578 0.0487 Uiso 1.00 calc H(11) H 0.6142 0.5779 0.0501 0.0646 Uiso 1.00 calc H(12) H 0.6874 0.6208 0.1833 0.0775 Uiso 1.00 calc H(13) H 0.6947 0.4891 0.3293 0.0839 Uiso 1.00 calc H(14) H 0.6413 0.3157 0.3416 0.0650 Uiso 1.00 calc H(15) H 0.4557 0.1306 0.0581 0.0473 Uiso 1.00 calc H(16) H 0.5366 0.0794 -0.0798 0.0558 Uiso 1.00 calc H(17) H 0.7315 0.0934 -0.1215 0.0537 Uiso 1.00 calc H(18) H 0.8470 0.1655 -0.0259 0.0531 Uiso 1.00 calc H(19) H 0.7685 0.2160 0.1149 0.0469 Uiso 1.00 calc H(20) H -0.0789 0.3499 0.1602 0.0513 Uiso 1.00 calc H(21) H -0.1741 0.4387 0.0115 0.0589 Uiso 1.00 calc H(22) H -0.0743 0.4266 -0.1328 0.0633 Uiso 1.00 calc H(23) H 0.1205 0.3261 -0.1264 0.0638 Uiso 1.00 calc H(24) H 0.2164 0.2360 0.0203 0.0557 Uiso 1.00 calc H(25) H 0.1951 -0.0210 0.3454 0.0510 Uiso 1.00 calc H(26) H 0.1389 -0.1946 0.3527 0.0586 Uiso 1.00 calc H(27) H 0.0162 -0.2181 0.2342 0.0647 Uiso 1.00 calc H(28) H -0.0527 -0.0613 0.1050 0.0622 Uiso 1.00 calc H(29) H 0.0067 0.1102 0.0939 0.0520 Uiso 1.00 calc H(30) H 0.1329 0.3900 0.2915 0.0839 Uiso 1.00 calc H(31) H 0.0246 0.4588 0.4127 0.1023 Uiso 1.00 calc H(32) H -0.1157 0.3601 0.4981 0.0875 Uiso 1.00 calc H(33) H -0.1404 0.1903 0.4643 0.0876 Uiso 1.00 calc H(34) H -0.0331 0.1212 0.3428 0.0696 Uiso 1.00 calc H(35) H 0.3985 0.2532 0.6566 0.1605 Uiso 1.00 calc H(36) H 0.3769 0.1413 0.6726 0.1074 Uiso 1.00 calc loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt 0.0246(1) 0.0318(1) 0.0264(1) -0.00533(7) 0.00052(7) -0.00748(7) Br 0.0734(5) 0.0711(5) 0.0586(4) -0.0076(4) -0.0058(3) -0.0343(4) Cl(1) 0.0341(6) 0.0327(6) 0.0463(7) -0.0036(5) 0.0005(5) -0.0083(5) Cl(2) 0.163(3) 0.073(2) 0.187(4) -0.021(2) -0.066(3) -0.005(2) Cl(3) 0.084(2) 0.076(1) 0.133(2) -0.022(1) 0.017(1) -0.046(1) S 0.0383(7) 0.0339(7) 0.0354(6) -0.0037(5) -0.0053(5) -0.0035(5) P(1) 0.0254(6) 0.0316(6) 0.0245(5) -0.0086(5) 0.0010(4) -0.0094(5) P(2) 0.0242(6) 0.0380(7) 0.0315(6) -0.0064(5) 0.0001(5) -0.0098(5) C(1) 0.031(3) 0.037(3) 0.038(3) 0.000(2) 0.001(2) -0.007(2) C(2) 0.055(3) 0.038(3) 0.036(3) -0.006(3) -0.001(2) -0.006(2) C(3) 0.058(4) 0.037(3) 0.046(3) -0.004(3) 0.002(3) -0.010(2) C(4) 0.046(3) 0.048(4) 0.046(3) 0.000(3) -0.003(3) -0.021(3) C(5) 0.061(4) 0.052(4) 0.037(3) -0.001(3) -0.002(3) -0.010(3) C(6) 0.066(4) 0.036(3) 0.037(3) -0.006(3) -0.005(3) 0.000(2) C(7) 0.035(3) 0.035(3) 0.027(2) -0.013(2) -0.002(2) -0.008(2) C(8) 0.035(3) 0.048(3) 0.040(3) -0.004(2) -0.002(2) -0.011(2) C(9) 0.050(4) 0.047(4) 0.057(4) 0.007(3) -0.017(3) -0.010(3) C(10) 0.068(4) 0.049(4) 0.045(3) -0.010(3) -0.025(3) 0.000(3) C(11) 0.070(4) 0.062(4) 0.028(3) -0.022(3) -0.004(3) -0.005(3) C(12) 0.040(3) 0.049(3) 0.033(3) -0.006(2) -0.003(2) -0.007(2) C(13) 0.030(2) 0.040(3) 0.029(2) -0.010(2) 0.007(2) -0.011(2) C(14) 0.048(3) 0.035(3) 0.040(3) -0.011(2) 0.008(2) -0.008(2) C(15) 0.065(4) 0.040(3) 0.058(4) -0.018(3) 0.014(3) -0.008(3) C(16) 0.080(5) 0.048(4) 0.079(5) -0.032(4) 0.016(4) -0.027(4) C(17) 0.102(7) 0.065(5) 0.059(4) -0.042(5) -0.009(4) -0.022(4) C(18) 0.075(5) 0.053(4) 0.043(3) -0.025(3) -0.005(3) -0.020(3) C(19) 0.029(2) 0.034(3) 0.027(2) -0.009(2) 0.004(2) -0.009(2) C(20) 0.042(3) 0.048(3) 0.034(3) -0.018(3) 0.001(2) -0.013(2) C(21) 0.059(4) 0.053(4) 0.036(3) -0.020(3) 0.006(3) -0.020(3) C(22) 0.052(3) 0.048(3) 0.035(3) -0.005(3) 0.010(2) -0.015(2) C(23) 0.033(3) 0.062(4) 0.038(3) -0.010(3) 0.014(2) -0.016(3) C(24) 0.033(3) 0.050(3) 0.037(3) -0.008(2) 0.005(2) -0.015(2) C(25) 0.028(2) 0.041(3) 0.035(3) -0.008(2) -0.004(2) -0.011(2) C(26) 0.036(3) 0.041(3) 0.050(3) -0.008(2) -0.004(2) -0.005(2) C(27) 0.034(3) 0.049(4) 0.057(4) 0.001(3) -0.013(3) -0.002(3) C(28) 0.052(4) 0.057(4) 0.044(3) -0.011(3) -0.014(3) -0.001(3) C(29) 0.051(4) 0.070(5) 0.035(3) -0.008(3) 0.000(3) -0.005(3) C(30) 0.035(3) 0.066(4) 0.038(3) -0.004(3) -0.005(2) -0.014(3) C(31) 0.025(2) 0.043(3) 0.039(3) -0.007(2) 0.004(2) -0.010(2) C(32) 0.037(3) 0.051(3) 0.040(3) -0.010(2) 0.004(2) -0.009(2) C(33) 0.050(3) 0.041(3) 0.054(4) -0.010(3) 0.010(3) -0.008(3) C(34) 0.047(4) 0.051(4) 0.072(4) -0.021(3) 0.016(3) -0.021(3) C(35) 0.038(3) 0.061(4) 0.062(4) -0.013(3) 0.001(3) -0.024(3) C(36) 0.039(3) 0.046(3) 0.048(3) -0.006(2) -0.012(2) -0.016(3) C(37) 0.028(2) 0.052(3) 0.031(2) -0.006(2) 0.002(2) -0.016(2) C(38) 0.061(4) 0.079(5) 0.088(5) -0.031(4) 0.040(4) -0.053(5) C(39) 0.087(6) 0.098(7) 0.105(7) -0.044(5) 0.043(5) -0.073(6) C(40) 0.074(5) 0.092(6) 0.061(4) -0.019(5) 0.030(4) -0.040(4) C(41) 0.069(5) 0.088(6) 0.068(5) -0.028(4) 0.044(4) -0.023(4) C(42) 0.062(4) 0.054(4) 0.063(4) -0.019(3) 0.018(3) -0.022(3) C(43) 0.081(7) 0.070(6) 0.122(9) -0.016(5) 0.015(6) -0.027(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Br Br -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pt Pt -1.703 8.390 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Cl(1) Pt S 173.24(5) yes Cl(1) Pt P(1) 86.72(4) yes Cl(1) Pt P(2) 93.58(5) yes S Pt P(1) 91.42(5) yes S Pt P(2) 87.85(5) yes P(1) Pt P(2) 176.18(4) yes Pt S C(1) 111.2(2) yes Pt P(1) C(7) 111.8(2) yes Pt P(1) C(13) 120.4(2) yes Pt P(1) C(19) 110.6(2) yes C(7) P(1) C(13) 103.2(2) yes C(7) P(1) C(19) 108.0(2) yes C(13) P(1) C(19) 101.8(2) yes Pt P(2) C(25) 111.3(2) yes Pt P(2) C(31) 118.2(2) yes Pt P(2) C(37) 115.1(2) yes C(25) P(2) C(31) 102.1(2) yes C(25) P(2) C(37) 105.5(2) yes C(31) P(2) C(37) 103.1(3) yes S C(1) C(2) 116.5(4) yes S C(1) C(6) 124.9(5) yes C(2) C(1) C(6) 118.5(5) yes C(1) C(2) C(3) 120.7(5) yes C(1) C(2) H(1) 119.6 no C(3) C(2) H(1) 119.7 no C(2) C(3) C(4) 119.5(6) yes C(2) C(3) H(2) 120.3 no C(4) C(3) H(2) 120.3 no Br C(4) C(3) 118.9(5) yes Br C(4) C(5) 120.1(5) yes C(3) C(4) C(5) 121.0(6) yes C(4) C(5) C(6) 119.5(6) yes C(4) C(5) H(3) 120.4 no C(6) C(5) H(3) 120.2 no C(1) C(6) C(5) 120.9(6) yes C(1) C(6) H(4) 119.5 no C(5) C(6) H(4) 119.6 no P(1) C(7) C(8) 123.2(4) yes P(1) C(7) C(12) 118.3(4) yes C(8) C(7) C(12) 118.4(5) yes C(7) C(8) C(9) 120.6(5) yes C(7) C(8) H(5) 119.7 no C(9) C(8) H(5) 119.6 no C(8) C(9) C(10) 119.9(6) yes C(8) C(9) H(6) 120.0 no C(10) C(9) H(6) 120.1 no C(9) C(10) C(11) 119.8(6) yes C(9) C(10) H(7) 120.1 no C(11) C(10) H(7) 120.1 no C(10) C(11) C(12) 120.6(6) yes C(10) C(11) H(8) 119.8 no C(12) C(11) H(8) 119.6 no C(7) C(12) C(11) 120.6(6) yes C(7) C(12) H(9) 119.7 no C(11) C(12) H(9) 119.7 no P(1) C(13) C(14) 119.4(4) yes P(1) C(13) C(18) 122.0(4) yes C(14) C(13) C(18) 118.5(5) yes C(13) C(14) C(15) 120.4(6) yes C(13) C(14) H(10) 119.6 no C(15) C(14) H(10) 119.9 no C(14) C(15) C(16) 119.8(6) yes C(14) C(15) H(11) 120.3 no C(16) C(15) H(11) 119.9 no C(15) C(16) C(17) 120.1(6) yes C(15) C(16) H(12) 120.0 no C(17) C(16) H(12) 119.8 no C(16) C(17) C(18) 119.6(7) yes C(16) C(17) H(13) 119.9 no C(18) C(17) H(13) 120.5 no C(13) C(18) C(17) 121.4(7) yes C(13) C(18) H(14) 119.2 no C(17) C(18) H(14) 119.4 no P(1) C(19) C(20) 120.2(4) yes P(1) C(19) C(24) 121.3(4) yes C(20) C(19) C(24) 118.4(5) yes C(19) C(20) C(21) 120.2(5) yes C(19) C(20) H(15) 119.8 no C(21) C(20) H(15) 120.0 no C(20) C(21) C(22) 121.0(6) yes C(20) C(21) H(16) 119.3 no C(22) C(21) H(16) 119.6 no C(21) C(22) C(23) 119.9(5) yes C(21) C(22) H(17) 120.0 no C(23) C(22) H(17) 120.1 no C(22) C(23) C(24) 119.8(5) yes C(22) C(23) H(18) 120.0 no C(24) C(23) H(18) 120.1 no C(19) C(24) C(23) 120.6(5) yes C(19) C(24) H(19) 119.7 no C(23) C(24) H(19) 119.7 no P(2) C(25) C(26) 122.5(4) yes P(2) C(25) C(30) 118.6(4) yes C(26) C(25) C(30) 118.6(5) yes C(25) C(26) C(27) 120.1(6) yes C(25) C(26) H(20) 119.9 no C(27) C(26) H(20) 120.0 no C(26) C(27) C(28) 120.7(6) yes C(26) C(27) H(21) 119.7 no C(28) C(27) H(21) 119.6 no C(27) C(28) C(29) 118.7(6) yes C(27) C(28) H(22) 120.6 no C(29) C(28) H(22) 120.7 no C(28) C(29) C(30) 121.5(6) yes C(28) C(29) H(23) 119.2 no C(30) C(29) H(23) 119.3 no C(25) C(30) C(29) 120.3(6) yes C(25) C(30) H(24) 119.8 no C(29) C(30) H(24) 119.9 no P(2) C(31) C(32) 121.0(4) yes P(2) C(31) C(36) 121.3(4) yes C(32) C(31) C(36) 117.6(5) yes C(31) C(32) C(33) 120.6(6) yes C(31) C(32) H(25) 119.7 no C(33) C(32) H(25) 119.7 no C(32) C(33) C(34) 121.4(6) yes C(32) C(33) H(26) 119.4 no C(34) C(33) H(26) 119.2 no C(33) C(34) C(35) 118.4(6) yes C(33) C(34) H(27) 120.6 no C(35) C(34) H(27) 120.9 no C(34) C(35) C(36) 120.9(6) yes C(34) C(35) H(28) 119.8 no C(36) C(35) H(28) 119.4 no C(31) C(36) C(35) 121.0(6) yes C(31) C(36) H(29) 119.5 no C(35) C(36) H(29) 119.5 no P(2) C(37) C(38) 119.2(4) yes P(2) C(37) C(42) 122.5(5) yes C(38) C(37) C(42) 118.2(5) yes C(37) C(38) C(39) 120.3(7) yes C(37) C(38) H(30) 119.6 no C(39) C(38) H(30) 120.1 no C(38) C(39) C(40) 121.3(7) yes C(38) C(39) H(31) 119.4 no C(40) C(39) H(31) 119.3 no C(39) C(40) C(41) 118.3(6) yes C(39) C(40) H(32) 121.0 no C(41) C(40) H(32) 120.7 no C(40) C(41) C(42) 121.3(7) yes C(40) C(41) H(33) 119.2 no C(42) C(41) H(33) 119.5 no C(37) C(42) C(41) 120.6(7) yes C(37) C(42) H(34) 119.7 no C(41) C(42) H(34) 119.8 no Cl(2) C(43) Cl(3) 111.0(5) yes Cl(2) C(43) H(35) 79.4 no Cl(2) C(43) H(36) 109.2 no Cl(3) C(43) H(35) 149.7 no Cl(3) C(43) H(36) 108.7 no H(35) C(43) H(36) 93.4 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Pt Cl(1) 2.341(1) yes Pt S 2.303(1) yes Pt P(1) 2.329(1) yes Pt P(2) 2.339(1) yes Br C(4) 1.907(6) yes Cl(2) C(43) 1.73(1) yes Cl(3) C(43) 1.75(1) yes S C(1) 1.768(6) yes P(1) C(7) 1.832(5) yes P(1) C(13) 1.827(5) yes P(1) C(19) 1.817(5) yes P(2) C(25) 1.816(5) yes P(2) C(31) 1.829(6) yes P(2) C(37) 1.830(5) yes C(1) C(2) 1.401(8) yes C(1) C(6) 1.394(8) yes C(2) C(3) 1.383(9) yes C(2) H(1) 0.999 no C(3) C(4) 1.376(9) yes C(3) H(2) 0.999 no C(4) C(5) 1.385(9) yes C(5) C(6) 1.378(9) yes C(5) H(3) 1.003 no C(6) H(4) 1.000 no C(7) C(8) 1.395(8) yes C(7) C(12) 1.397(7) yes C(8) C(9) 1.385(9) yes C(8) H(5) 0.998 no C(9) C(10) 1.39(1) yes C(9) H(6) 0.996 no C(10) C(11) 1.38(1) yes C(10) H(7) 0.999 no C(11) C(12) 1.375(8) yes C(11) H(8) 0.998 no C(12) H(9) 0.998 no C(13) C(14) 1.393(7) yes C(13) C(18) 1.380(8) yes C(14) C(15) 1.382(8) yes C(14) H(10) 1.003 no C(15) C(16) 1.37(1) yes C(15) H(11) 0.950 no C(16) C(17) 1.39(1) yes C(16) H(12) 0.998 no C(17) C(18) 1.363(10) yes C(17) H(13) 0.953 no C(18) H(14) 1.002 no C(19) C(20) 1.408(7) yes C(19) C(24) 1.387(7) yes C(20) C(21) 1.374(8) yes C(20) H(15) 1.001 no C(21) C(22) 1.368(9) yes C(21) H(16) 0.998 no C(22) C(23) 1.382(9) yes C(22) H(17) 1.004 no C(23) C(24) 1.394(7) yes C(23) H(18) 0.998 no C(24) H(19) 0.999 no C(25) C(26) 1.397(8) yes C(25) C(30) 1.393(8) yes C(26) C(27) 1.389(9) yes C(26) H(20) 1.002 no C(27) C(28) 1.393(9) yes C(27) H(21) 0.999 no C(28) C(29) 1.372(10) yes C(28) H(22) 0.998 no C(29) C(30) 1.380(9) yes C(29) H(23) 1.001 no C(30) H(24) 0.999 no C(31) C(32) 1.402(8) yes C(31) C(36) 1.408(8) yes C(32) C(33) 1.383(9) yes C(32) H(25) 0.998 no C(33) C(34) 1.38(1) yes C(33) H(26) 0.997 no C(34) C(35) 1.40(1) yes C(34) H(27) 0.998 no C(35) C(36) 1.371(9) yes C(35) H(28) 0.999 no C(36) H(29) 0.993 no C(37) C(38) 1.390(9) yes C(37) C(42) 1.384(9) yes C(38) C(39) 1.377(9) yes C(38) H(30) 0.992 no C(39) C(40) 1.38(1) yes C(39) H(31) 1.007 no C(40) C(41) 1.36(1) yes C(40) H(32) 0.995 no C(41) C(42) 1.384(10) yes C(41) H(33) 1.000 no C(42) H(34) 0.993 no C(43) H(35) 1.018 no C(43) H(36) 0.955 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 Cl(1) C(43) 3.485(9) 2_656 Cl(3) C(8) 3.505(7) 2_656 C(8) C(43) 3.57(1) 2_656 C(9) C(43) 3.56(1) 2_656 C(11) C(11) 3.55(1) 2_656 C(26) C(28) 3.531(9) 2_565 C(27) C(28) 3.566(10) 2_565 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_publ_flag Pt S C(1) C(2) 162.1(4) yes Pt S C(1) C(6) -21.5(6) yes Pt P(1) C(7) C(8) 138.5(4) yes Pt P(1) C(7) C(12) -41.1(5) yes Pt P(1) C(13) C(14) -78.8(4) yes Pt P(1) C(13) C(18) 100.0(5) yes Pt P(1) C(19) C(20) -5.3(5) yes Pt P(1) C(19) C(24) 172.0(4) yes Pt P(2) C(25) C(26) -142.9(4) yes Pt P(2) C(25) C(30) 42.7(5) yes Pt P(2) C(31) C(32) 57.9(5) yes Pt P(2) C(31) C(36) -124.2(4) yes Pt P(2) C(37) C(38) 46.6(6) yes Pt P(2) C(37) C(42) -136.4(5) yes Br C(4) C(3) C(2) -179.6(5) yes Br C(4) C(5) C(6) 179.7(5) yes Cl(1) Pt S C(1) -143.0(4) yes Cl(1) Pt P(1) C(7) -45.9(2) yes Cl(1) Pt P(1) C(13) -167.3(2) yes Cl(1) Pt P(1) C(19) 74.5(2) yes Cl(1) Pt P(2) C(25) -128.7(2) yes Cl(1) Pt P(2) C(31) -11.0(2) yes Cl(1) Pt P(2) C(37) 111.3(2) yes S Pt P(1) C(7) 140.6(2) yes S Pt P(1) C(13) 19.2(2) yes S Pt P(1) C(19) -99.0(2) yes S Pt P(2) C(25) 44.7(2) yes S Pt P(2) C(31) 162.4(2) yes S Pt P(2) C(37) -75.3(2) yes S C(1) C(2) C(3) 175.2(5) yes S C(1) C(6) C(5) -174.8(5) yes P(1) Pt S C(1) -69.1(2) yes P(1) Pt P(2) C(25) -34.2(7) yes P(1) Pt P(2) C(31) 83.5(7) yes P(1) Pt P(2) C(37) -154.2(7) yes P(1) C(7) C(8) C(9) -179.1(5) yes P(1) C(7) C(12) C(11) 179.9(5) yes P(1) C(13) C(14) C(15) 179.5(5) yes P(1) C(13) C(18) C(17) -178.5(7) yes P(1) C(19) C(20) C(21) 179.9(5) yes P(1) C(19) C(24) C(23) -179.6(5) yes P(2) Pt S C(1) 114.7(2) yes P(2) Pt P(1) C(7) -140.6(7) yes P(2) Pt P(1) C(13) 98.0(7) yes P(2) Pt P(1) C(19) -20.2(7) yes P(2) C(25) C(26) C(27) -172.2(5) yes P(2) C(25) C(30) C(29) 172.7(6) yes P(2) C(31) C(32) C(33) 178.5(5) yes P(2) C(31) C(36) C(35) -177.4(5) yes P(2) C(37) C(38) C(39) 179.4(8) yes P(2) C(37) C(42) C(41) -179.2(7) yes C(1) C(2) C(3) C(4) 1.1(10) yes C(1) C(6) C(5) C(4) -1(1) yes C(2) C(1) C(6) C(5) 1.5(10) yes C(2) C(3) C(4) C(5) -0.9(10) yes C(3) C(2) C(1) C(6) -1.4(9) yes C(3) C(4) C(5) C(6) 1(1) yes C(7) P(1) C(13) C(14) 155.8(4) yes C(7) P(1) C(13) C(18) -25.5(6) yes C(7) P(1) C(19) C(20) 117.3(5) yes C(7) P(1) C(19) C(24) -65.3(5) yes C(7) C(8) C(9) C(10) 0(1) yes C(7) C(12) C(11) C(10) 0(1) yes C(8) C(7) P(1) C(13) -90.7(5) yes C(8) C(7) P(1) C(19) 16.6(5) yes C(8) C(7) C(12) C(11) 0.3(9) yes C(8) C(9) C(10) C(11) 0(1) yes C(9) C(8) C(7) C(12) 0.5(9) yes C(9) C(10) C(11) C(12) 0(1) yes C(12) C(7) P(1) C(13) 89.7(5) yes C(12) C(7) P(1) C(19) -163.0(4) yes C(13) P(1) C(19) C(20) -134.4(5) yes C(13) P(1) C(19) C(24) 43.0(5) yes C(13) C(14) C(15) C(16) 0(1) yes C(13) C(18) C(17) C(16) -1(1) yes C(14) C(13) P(1) C(19) 43.9(5) yes C(14) C(13) C(18) C(17) 0(1) yes C(14) C(15) C(16) C(17) 0(1) yes C(15) C(14) C(13) C(18) 0.7(9) yes C(15) C(16) C(17) C(18) 1(1) yes C(18) C(13) P(1) C(19) -137.4(5) yes C(19) C(20) C(21) C(22) -0.8(10) yes C(19) C(24) C(23) C(22) 0.2(10) yes C(20) C(19) C(24) C(23) -2.2(9) yes C(20) C(21) C(22) C(23) -1(1) yes C(21) C(20) C(19) C(24) 2.5(9) yes C(21) C(22) C(23) C(24) 1(1) yes C(25) P(2) C(31) C(32) -179.6(4) yes C(25) P(2) C(31) C(36) -1.8(5) yes C(25) P(2) C(37) C(38) -76.5(6) yes C(25) P(2) C(37) C(42) 100.4(6) yes C(25) C(26) C(27) C(28) -1.1(10) yes C(25) C(30) C(29) C(28) 0(1) yes C(26) C(25) P(2) C(31) 90.1(5) yes C(26) C(25) P(2) C(37) -17.3(5) yes C(26) C(25) C(30) C(29) -1.9(9) yes C(26) C(27) C(28) C(29) 0(1) yes C(27) C(26) C(25) C(30) 2.2(9) yes C(27) C(28) C(29) C(30) 0(1) yes C(30) C(25) P(2) C(31) -84.3(5) yes C(30) C(25) P(2) C(37) 168.3(5) yes C(31) P(2) C(37) C(38) 176.7(6) yes C(31) P(2) C(37) C(42) -6.3(6) yes C(31) C(32) C(33) C(34) -0.8(9) yes C(31) C(36) C(35) C(34) -1.6(10) yes C(32) C(31) P(2) C(37) -70.3(5) yes C(32) C(31) C(36) C(35) 0.6(9) yes C(32) C(33) C(34) C(35) -0.2(10) yes C(33) C(32) C(31) C(36) 0.6(8) yes C(33) C(34) C(35) C(36) 1(1) yes C(36) C(31) P(2) C(37) 107.6(5) yes C(37) C(38) C(39) C(40) -2(1) yes C(37) C(42) C(41) C(40) 1(1) yes C(38) C(37) C(42) C(41) -2(1) yes C(38) C(39) C(40) C(41) 1(1) yes C(39) C(38) C(37) C(42) 2(1) yes C(39) C(40) C(41) C(42) -1(1) yes C(39) C(40) C(41) C(42) -1(1) yes