#------------------------------------------------------------------------------ #$Date: 2026-06-16 00:01:03 +0100 (Tue, 16 Jun 2026) $ #$Revision: 306569 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721130.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_7721130 loop_ _publ_author_name 'Aljagthmi, Amjad' 'Babgi, Bandar' 'Iskandrani, Abrar S.' 'Alezi, Dalal' 'Ali, Ehab M. M.' 'jedidi, abdesslem' 'Al-Rashdi, Kamelah S.' 'Shkurenko, Aleksander' 'Eddaoudi, Mohamed' _publ_section_title ; Ligand Design Controls Biomolecule Binding and Cytotoxicity in Platinum(II) Complexes with ONS-Type Tridentate Ligands ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT01073C _journal_year 2026 _chemical_absolute_configuration ad _chemical_formula_moiety 'C15 H14 Cl N O2 Pt S' _chemical_formula_sum 'C15 H14 Cl N O2 Pt S' _chemical_formula_weight 502.87 _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2025/1 _audit_update_record ; 2026-04-29 deposited with the CCDC. 2026-06-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 43.6459(15) _cell_length_b 7.8087(3) _cell_length_c 17.2768(6) _cell_measurement_reflns_used 9698 _cell_measurement_temperature 150.0(1) _cell_measurement_theta_max 74.353 _cell_measurement_theta_min 4.051 _cell_volume 5888.2(4) _computing_cell_refinement 'SAINT V8.41 (Bruker AXS Inc., 2025)' _computing_data_collection 'APEX6 v2024.9-1 (Bruker AXS Inc., 2024)' _computing_data_reduction 'SAINT V8.41 (Bruker AXS Inc., 2025)' _computing_molecular_graphics 'DIAMOND (Crystal Impact GbR, 2009' _computing_structure_refinement 'SHELXL-2025/1 (Sheldrick, 2025)' _computing_structure_solution 'SHELXS-2008 (Sheldrick, 2008)' _diffrn_ambient_temperature 150.0(1) _diffrn_detector 'CMOS Area detector' _diffrn_detector_area_resol_mean 7.36 _diffrn_detector_type 'Bruker Photon III M28 detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE Photon III' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'multilayer mirrors' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0342 _diffrn_reflns_av_unetI/netI 0.0169 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 53 _diffrn_reflns_limit_h_min -53 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 53847 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.223 _diffrn_reflns_theta_min 4.051 _diffrn_source 'microfocus sealed X-ray tube' _exptl_absorpt_coefficient_mu 20.855 _exptl_absorpt_correction_T_max 0.1583 _exptl_absorpt_correction_T_min 0.0295 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0951 before and 0.0461 after correction. The Ratio of minimum to maximum transmission is 0.1864. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.269 _exptl_crystal_description rod _exptl_crystal_F_000 3808 _exptl_crystal_size_max 0.087 _exptl_crystal_size_mid 0.031 _exptl_crystal_size_min 0.013 _refine_diff_density_max 2.148 _refine_diff_density_min -0.665 _refine_diff_density_rms 0.256 _refine_ls_abs_structure_details ; Flack x determined using 1381 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.011(12) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 168 _refine_ls_number_reflns 2903 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.125 _refine_ls_R_factor_all 0.0418 _refine_ls_R_factor_gt 0.0418 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+8.0594P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1078 _refine_ls_wR_factor_ref 0.1078 _reflns_Friedel_coverage 0.925 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.991 _reflns_number_gt 2902 _reflns_number_total 2903 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01073c2.cif _cod_data_source_block Pt2 _cod_database_code 7721130 _shelx_shelxl_version_number 2025/1 _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_min 0.264 _shelx_estimated_absorpt_t_max 0.773 _shelx_res_file ; TITL Pt2 (Dalal_AS31) in Fdd2 #43 Pt2.res created by SHELXL-2025/1 at 18:35:11 on 23-Apr-2026 CELL 1.54178 43.6459 7.8087 17.2768 90 90 90 ZERR 16 0.0015 0.0003 0.0006 0 0 0 LATT -4 SYMM -X,-Y,+Z SYMM 0.25-X,0.25+Y,0.25+Z SYMM 0.25+X,0.25-Y,0.25+Z SFAC C H Cl N O Pt S UNIT 240 224 16 16 32 16 16 L.S. 5 PLAN 10 SIZE 0.013 0.087 0.031 TEMP -123.15 CONF BOND MORE -1 BOND $H fmap 2 53 acta WGHT 0.089700 8.059400 FVAR 0.01929 PT1 6 0.004461 0.756195 0.169711 11.00000 0.03836 0.04314 = 0.03790 -0.00198 0.00015 -0.00083 O1 5 0.045567 0.677700 0.132667 11.00000 0.03600 0.05823 = 0.04123 -0.00060 0.00279 0.00142 AFIX 66 C1 1 0.052309 0.638775 0.059019 11.00000 0.03871 0.04266 = 0.04569 -0.00141 0.00271 -0.00446 C2 1 0.031878 0.654060 -0.002309 11.00000 0.04348 0.04344 = 0.05011 -0.00063 0.00182 -0.00004 C3 1 0.040657 0.604183 -0.076287 11.00000 0.04760 0.05276 = 0.04170 -0.00486 -0.00358 -0.00152 AFIX 43 H3 2 0.026693 0.614629 -0.118202 11.00000 -1.20000 AFIX 65 C4 1 0.069868 0.539021 -0.088938 11.00000 0.05275 0.05340 = 0.03596 -0.00303 -0.00107 -0.00088 AFIX 43 H4 2 0.075868 0.504932 -0.139499 11.00000 -1.20000 AFIX 65 C5 1 0.090299 0.523735 -0.027611 11.00000 0.03857 0.04144 = 0.04104 0.00421 0.00264 -0.00041 C6 1 0.081520 0.573612 0.046368 11.00000 0.04464 0.04827 = 0.03824 -0.00107 -0.00494 0.00078 AFIX 43 H6 2 0.095484 0.563165 0.088283 11.00000 -1.20000 AFIX 0 C7 1 0.001346 0.728655 0.001032 11.00000 0.03890 0.05017 = 0.03833 0.00010 -0.00365 -0.00093 AFIX 43 H7 2 -0.009291 0.740462 -0.046645 11.00000 -1.20000 AFIX 0 N1 4 -0.013016 0.781585 0.064055 11.00000 0.03827 0.04220 = 0.04444 -0.00063 -0.00182 -0.00220 AFIX 66 C8 1 -0.043193 0.856135 0.056897 11.00000 0.03433 0.04192 = 0.05276 -0.00404 -0.00861 -0.00163 C9 1 -0.058837 0.887511 0.125526 11.00000 0.04263 0.04071 = 0.04650 -0.00406 -0.00169 -0.00374 C10 1 -0.087959 0.959423 0.123603 11.00000 0.04221 0.04999 = 0.05345 -0.00682 0.00430 0.00378 AFIX 43 H10 2 -0.098651 0.980867 0.170508 11.00000 -1.20000 AFIX 65 C11 1 -0.101439 0.999960 0.053050 11.00000 0.03725 0.05290 = 0.06847 -0.00275 -0.00501 0.00551 AFIX 43 H11 2 -0.121343 1.049109 0.051736 11.00000 -1.20000 AFIX 65 C12 1 -0.085795 0.968585 -0.015580 11.00000 0.05128 0.05668 = 0.05340 -0.00589 -0.01221 0.01256 AFIX 43 H12 2 -0.095008 0.996290 -0.063799 11.00000 -1.20000 AFIX 65 C13 1 -0.056673 0.896673 -0.013658 11.00000 0.04605 0.05563 = 0.04887 -0.00107 -0.00035 0.00698 AFIX 43 H13 2 -0.045981 0.875229 -0.060563 11.00000 -1.20000 AFIX 0 O2 5 0.118356 0.466625 -0.047043 11.00000 0.04150 0.05748 = 0.05015 -0.00312 0.00558 0.00305 C14 1 0.140774 0.450802 0.013438 11.00000 0.04527 0.06161 = 0.05166 -0.00273 -0.00153 -0.00030 AFIX 137 H14A 2 0.160625 0.420149 -0.009160 11.00000 -1.50000 H14B 2 0.134374 0.361367 0.049799 11.00000 -1.50000 H14C 2 0.142614 0.560099 0.040927 11.00000 -1.50000 AFIX 0 S1 7 -0.040357 0.846425 0.214337 11.00000 0.04272 0.04493 = 0.04196 -0.00436 0.00325 -0.00019 C15 1 -0.061012 0.655556 0.246442 11.00000 0.04445 0.04811 = 0.06113 -0.00526 0.01027 -0.00145 AFIX 137 H15A 2 -0.060102 0.567826 0.205945 11.00000 -1.50000 H15B 2 -0.082446 0.685188 0.256739 11.00000 -1.50000 H15C 2 -0.051560 0.611329 0.293853 11.00000 -1.50000 AFIX 0 CL1 3 0.023350 0.729931 0.294021 11.00000 0.04686 0.05785 = 0.03969 -0.00366 -0.00083 0.00282 HKLF 4 REM Pt2 (Dalal_AS31) in Fdd2 #43 REM wR2 = 0.1078, GooF = S = 1.126, Restrained GooF = 1.125 for all data REM R1 = 0.0418 for 2902 Fo > 4sig(Fo) and 0.0418 for all 2903 data REM 168 parameters refined using 1 restraints END WGHT 0.0897 8.0595 REM Highest difference peak 2.148, deepest hole -0.665, 1-sigma level 0.256 Q1 1 0.0034 0.7322 0.1295 11.00000 0.05 2.15 Q2 1 0.0024 0.7825 0.2092 11.00000 0.05 2.10 Q3 1 0.0133 0.7480 0.1405 11.00000 0.05 2.05 Q4 1 0.0063 0.6888 0.1415 11.00000 0.05 1.96 Q5 1 0.0126 0.7697 0.1992 11.00000 0.05 1.95 Q6 1 0.0043 0.8419 0.1586 11.00000 0.05 1.95 Q7 1 0.0061 0.8193 0.2013 11.00000 0.05 1.93 Q8 1 0.0046 0.8403 0.1803 11.00000 0.05 1.91 Q9 1 0.0044 0.6717 0.1862 11.00000 0.05 1.90 Q10 1 0.0066 0.8163 0.1414 11.00000 0.05 1.84 ; _shelx_res_checksum 17477 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x+1/4, y+1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+3/4, -y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 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 0.00446(2) 0.75620(5) 0.16971(7) 0.0398(2) Uani 1 1 d . . . . . O1 O 0.04557(14) 0.6777(8) 0.1327(3) 0.0452(12) Uani 1 1 d . . . . . C1 C 0.05231(13) 0.6388(7) 0.0590(2) 0.0424(16) Uani 1 1 d G . . . . C2 C 0.03188(10) 0.6541(7) -0.0023(3) 0.0457(17) Uani 1 1 d G . . . . C3 C 0.04066(12) 0.6042(7) -0.0763(2) 0.0474(17) Uani 1 1 d G . . . . H3 H 0.026693 0.614629 -0.118202 0.057 Uiso 1 1 calc R U . . . C4 C 0.06987(13) 0.5390(8) -0.0889(2) 0.0474(17) Uani 1 1 d G . . . . H4 H 0.075868 0.504932 -0.139499 0.057 Uiso 1 1 calc R U . . . C5 C 0.09030(10) 0.5237(7) -0.0276(3) 0.0403(19) Uani 1 1 d G . . . . C6 C 0.08152(12) 0.5736(7) 0.0464(3) 0.0437(16) Uani 1 1 d G . . . . H6 H 0.095484 0.563165 0.088283 0.052 Uiso 1 1 calc R U . . . C7 C 0.0013(3) 0.7287(17) 0.0010(10) 0.042(3) Uani 1 1 d . . . . . H7 H -0.009291 0.740462 -0.046645 0.051 Uiso 1 1 calc R U . . . N1 N -0.0130(2) 0.7816(10) 0.0641(5) 0.0416(16) Uani 1 1 d . . . . . C8 C -0.04319(10) 0.8561(7) 0.0569(3) 0.0430(17) Uani 1 1 d G . . . . C9 C -0.05884(13) 0.8875(8) 0.1255(2) 0.0433(16) Uani 1 1 d G . . . . C10 C -0.08796(13) 0.9594(8) 0.1236(3) 0.0486(18) Uani 1 1 d G . . . . H10 H -0.098651 0.980867 0.170508 0.058 Uiso 1 1 calc R U . . . C11 C -0.10144(11) 1.0000(7) 0.0530(4) 0.053(3) Uani 1 1 d G . . . . H11 H -0.121343 1.049109 0.051736 0.063 Uiso 1 1 calc R U . . . C12 C -0.08580(15) 0.9686(8) -0.0156(3) 0.054(2) Uani 1 1 d G . . . . H12 H -0.095008 0.996290 -0.063799 0.065 Uiso 1 1 calc R U . . . C13 C -0.05667(14) 0.8967(9) -0.0137(3) 0.0502(19) Uani 1 1 d G . . . . H13 H -0.045981 0.875229 -0.060563 0.060 Uiso 1 1 calc R U . . . O2 O 0.11836(19) 0.4666(9) -0.0470(4) 0.0497(14) Uani 1 1 d . . . . . C14 C 0.1408(3) 0.4508(15) 0.0134(5) 0.0528(18) Uani 1 1 d . . . . . H14A H 0.160625 0.420149 -0.009160 0.079 Uiso 1 1 calc R U . . . H14B H 0.134374 0.361367 0.049799 0.079 Uiso 1 1 calc R U . . . H14C H 0.142614 0.560099 0.040927 0.079 Uiso 1 1 calc R U . . . S1 S -0.04036(4) 0.8464(2) 0.21434(13) 0.0432(4) Uani 1 1 d . . . . . C15 C -0.0610(2) 0.6556(11) 0.2464(5) 0.0512(19) Uani 1 1 d . . . . . H15A H -0.060102 0.567826 0.205945 0.077 Uiso 1 1 calc R U . . . H15B H -0.082446 0.685188 0.256739 0.077 Uiso 1 1 calc R U . . . H15C H -0.051560 0.611329 0.293853 0.077 Uiso 1 1 calc R U . . . Cl1 Cl 0.02335(8) 0.7299(3) 0.29402(13) 0.0481(5) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0384(3) 0.0431(3) 0.0379(3) -0.00198(13) 0.0002(3) -0.00083(13) O1 0.036(3) 0.058(3) 0.041(2) -0.001(3) 0.003(2) 0.001(3) C1 0.039(4) 0.043(3) 0.046(4) -0.001(3) 0.003(3) -0.004(3) C2 0.043(4) 0.043(4) 0.050(4) -0.001(3) 0.002(3) 0.000(4) C3 0.048(4) 0.053(4) 0.042(4) -0.005(3) -0.004(3) -0.002(3) C4 0.053(5) 0.053(3) 0.036(3) -0.003(3) -0.001(4) -0.001(4) C5 0.039(5) 0.041(3) 0.041(4) 0.004(3) 0.003(4) 0.000(3) C6 0.045(4) 0.048(4) 0.038(3) -0.001(3) -0.005(3) 0.001(4) C7 0.039(5) 0.050(6) 0.038(7) 0.000(4) -0.004(4) -0.001(3) N1 0.038(4) 0.042(3) 0.044(4) -0.001(3) -0.002(4) -0.002(4) C8 0.034(4) 0.042(3) 0.053(4) -0.004(3) -0.009(3) -0.002(3) C9 0.043(4) 0.041(3) 0.046(4) -0.004(3) -0.002(4) -0.004(3) C10 0.042(4) 0.050(4) 0.053(5) -0.007(4) 0.004(4) 0.004(4) C11 0.037(6) 0.053(6) 0.068(7) -0.003(3) -0.005(6) 0.006(3) C12 0.051(6) 0.057(4) 0.053(5) -0.006(4) -0.012(5) 0.013(5) C13 0.046(5) 0.056(5) 0.049(4) -0.001(3) 0.000(4) 0.007(4) O2 0.042(3) 0.057(3) 0.050(3) -0.003(3) 0.006(3) 0.003(3) C14 0.045(5) 0.062(4) 0.052(4) -0.003(4) -0.002(4) 0.000(5) S1 0.0427(9) 0.0449(8) 0.0420(8) -0.0044(7) 0.0032(8) -0.0002(8) C15 0.044(5) 0.048(4) 0.061(4) -0.005(3) 0.010(4) -0.001(4) Cl1 0.0469(12) 0.0578(11) 0.0397(11) -0.0037(8) -0.0008(11) 0.0028(9) 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' Cl Cl 0.3639 0.7018 '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' Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 O1 94.6(4) . . ? N1 Pt1 S1 87.1(3) . . ? O1 Pt1 S1 178.1(2) . . ? N1 Pt1 Cl1 178.2(3) . . ? O1 Pt1 Cl1 87.14(19) . . ? S1 Pt1 Cl1 91.13(11) . . ? C1 O1 Pt1 124.7(5) . . ? O1 C1 C2 124.3(4) . . ? O1 C1 C6 115.7(4) . . ? C2 C1 C6 120.0 . . ? C3 C2 C1 120.0 . . ? C3 C2 C7 113.6(8) . . ? C1 C2 C7 126.3(8) . . ? C2 C3 C4 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? O2 C5 C4 115.0(5) . . ? O2 C5 C6 125.0(5) . . ? C4 C5 C6 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? N1 C7 C2 126.3(13) . . ? N1 C7 H7 116.9 . . ? C2 C7 H7 116.9 . . ? C7 N1 C8 119.2(9) . . ? C7 N1 Pt1 122.9(9) . . ? C8 N1 Pt1 117.9(6) . . ? C9 C8 C13 120.0 . . ? C9 C8 N1 116.5(5) . . ? C13 C8 N1 123.5(5) . . ? C8 C9 C10 120.0 . . ? C8 C9 S1 119.1(3) . . ? C10 C9 S1 120.8(3) . . ? C9 C10 C11 120.0 . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C10 C11 C12 120.0 . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C8 120.0 . . ? C12 C13 H13 120.0 . . ? C8 C13 H13 120.0 . . ? C5 O2 C14 117.8(7) . . ? O2 C14 H14A 109.5 . . ? O2 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? O2 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C9 S1 C15 100.8(4) . . ? C9 S1 Pt1 99.1(2) . . ? C15 S1 Pt1 106.3(3) . . ? S1 C15 H15A 109.5 . . ? S1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? S1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? 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 Pt1 N1 1.988(9) . ? Pt1 O1 2.001(6) . ? Pt1 S1 2.218(2) . ? Pt1 Cl1 2.310(3) . ? O1 C1 1.341(6) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C2 C7 1.455(13) . ? C3 C4 1.3900 . ? C3 H3 0.9500 . ? C4 C5 1.3900 . ? C4 H4 0.9500 . ? C5 O2 1.346(9) . ? C5 C6 1.3900 . ? C6 H6 0.9500 . ? C7 N1 1.32(2) . ? C7 H7 0.9500 . ? N1 C8 1.445(11) . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C9 S1 1.763(4) . ? C10 C11 1.3900 . ? C10 H10 0.9500 . ? C11 C12 1.3900 . ? C11 H11 0.9500 . ? C12 C13 1.3900 . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? O2 C14 1.437(13) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? S1 C15 1.828(9) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? 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 O1 C1 C2 2.6(8) . . . . ? Pt1 O1 C1 C6 -175.0(3) . . . . ? O1 C1 C2 C3 -177.5(6) . . . . ? C6 C1 C2 C3 0.0 . . . . ? O1 C1 C2 C7 6.3(9) . . . . ? C6 C1 C2 C7 -176.2(8) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C7 C2 C3 C4 176.7(7) . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 O2 -177.1(6) . . . . ? C3 C4 C5 C6 0.0 . . . . ? O2 C5 C6 C1 176.8(7) . . . . ? C4 C5 C6 C1 0.0 . . . . ? O1 C1 C6 C5 177.7(6) . . . . ? C2 C1 C6 C5 0.0 . . . . ? C3 C2 C7 N1 177.7(10) . . . . ? C1 C2 C7 N1 -5.9(16) . . . . ? C2 C7 N1 C8 178.8(9) . . . . ? C2 C7 N1 Pt1 -3.4(16) . . . . ? C7 N1 C8 C9 171.4(8) . . . . ? Pt1 N1 C8 C9 -6.5(7) . . . . ? C7 N1 C8 C13 -8.8(11) . . . . ? Pt1 N1 C8 C13 173.3(3) . . . . ? C13 C8 C9 C10 0.0 . . . . ? N1 C8 C9 C10 179.8(5) . . . . ? C13 C8 C9 S1 -176.4(5) . . . . ? N1 C8 C9 S1 3.5(6) . . . . ? C8 C9 C10 C11 0.0 . . . . ? S1 C9 C10 C11 176.3(5) . . . . ? C9 C10 C11 C12 0.0 . . . . ? C10 C11 C12 C13 0.0 . . . . ? C11 C12 C13 C8 0.0 . . . . ? C9 C8 C13 C12 0.0 . . . . ? N1 C8 C13 C12 -179.8(6) . . . . ? C4 C5 O2 C14 178.9(6) . . . . ? C6 C5 O2 C14 2.0(10) . . . . ? C8 C9 S1 C15 -108.1(4) . . . . ? C10 C9 S1 C15 75.6(4) . . . . ? C8 C9 S1 Pt1 0.6(4) . . . . ? C10 C9 S1 Pt1 -175.7(3) . . . . ?