#------------------------------------------------------------------------------ #$Date: 2021-05-15 07:00:53 +0300 (Sat, 15 May 2021) $ #$Revision: 265239 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242870.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_7242870 loop_ _publ_author_name 'Thushara, Nadini' 'Darshani, Taniya' 'Samarakoon, Sameera R.' 'Perera, Inoka C.' 'Fronczek, Frank R.' 'Sameera, W. M. C.' 'Perera, Theshini' _publ_section_title ; Synthesis, characterization and biological evaluation of dipicolylamine sulfonamide derivatized platinum complexes as potential anticancer agents ; _journal_issue 29 _journal_name_full 'RSC Advances' _journal_page_first 17658 _journal_page_last 17668 _journal_paper_doi 10.1039/D1RA00842K _journal_volume 11 _journal_year 2021 _chemical_formula_moiety 'C17 H22 Cl2 N4 O2 Pt S' _chemical_formula_sum 'C17 H22 Cl2 N4 O2 Pt S' _chemical_formula_weight 612.43 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-09-12 deposited with the CCDC. 2021-05-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.872(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.5316(5) _cell_length_b 9.5135(2) _cell_length_c 24.2020(9) _cell_measurement_reflns_used 5775 _cell_measurement_temperature 90.0(5) _cell_measurement_theta_max 36.19 _cell_measurement_theta_min 3.29 _cell_volume 4034.4(2) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 90.0(5) _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker Kappa APEX-II DUO' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'TRIUMPH curved graphite' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0647 _diffrn_reflns_av_unetI/netI 0.0756 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 33042 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 38.593 _diffrn_reflns_theta_min 3.291 _exptl_absorpt_coefficient_mu 7.345 _exptl_absorpt_correction_T_max 0.758 _exptl_absorpt_correction_T_min 0.570 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.017 _exptl_crystal_description needle _exptl_crystal_F_000 2368 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.040 _refine_diff_density_max 4.711 _refine_diff_density_min -2.794 _refine_diff_density_rms 0.271 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 244 _refine_ls_number_reflns 11296 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.979 _refine_ls_R_factor_all 0.0704 _refine_ls_R_factor_gt 0.0397 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0688 _refine_ls_wR_factor_ref 0.0767 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8144 _reflns_number_total 11296 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ra00842k2.cif _cod_data_source_block Himali39 _cod_original_sg_symbol_H-M 'I 2/a' _cod_database_code 7242870 _shelx_shelxl_version_number 2014/7 _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 0.386 _shelx_estimated_absorpt_t_max 0.758 _shelx_res_file ; Himali39I2a.res created by SHELXL-2014/7 TITL Himali39I2a in I2/a CELL 0.71073 17.5316 9.5135 24.2020 90.000 91.872 90.000 ZERR 8.00 0.0005 0.0002 0.0009 0.000 0.002 0.000 LATT 2 SYMM -x+1/2, y, -z SFAC C H N O S CL PT UNIT 136 176 32 16 8 16 8 TEMP -183 SIZE 0.040 0.100 0.160 ACTA 50 CONF OMIT -4 0 12 L.S. 15 FMAP 2 PLAN -5 0 0.00 BOND $H CONF WGHT 0.029400 FVAR 0.03962 PT1 7 0.296524 0.516007 0.259993 11.00000 0.00990 0.01001 = 0.00734 0.00102 0.00040 0.00172 CL1 6 0.174016 0.478062 0.226456 11.00000 0.01227 0.01695 = 0.01355 -0.00207 -0.00159 0.00183 CL2 6 0.346295 0.477255 0.174345 11.00000 0.01604 0.01748 = 0.01085 0.00086 0.00277 0.00370 S1 5 0.407298 0.259376 0.430157 11.00000 0.01588 0.01677 = 0.00840 -0.00008 -0.00031 0.00200 O1 4 0.353693 0.301116 0.470404 11.00000 0.02398 0.02706 = 0.01192 -0.00281 0.00305 0.00676 O2 4 0.483992 0.310026 0.432026 11.00000 0.01961 0.02040 = 0.01639 -0.00022 -0.00422 -0.00081 N1 3 0.253669 0.547450 0.336035 11.00000 0.00979 0.01080 = 0.00915 0.00019 0.00176 -0.00012 N2 3 0.370505 0.311199 0.370496 11.00000 0.01375 0.01699 = 0.00835 0.00232 0.00029 0.00351 N3 3 0.402774 0.562193 0.288886 11.00000 0.01170 0.01245 = 0.00865 -0.00121 0.00056 0.00056 N4 3 0.412921 0.088386 0.433841 11.00000 0.01514 0.01781 = 0.01371 0.00251 0.00175 0.00320 C1 1 0.223705 0.675356 0.347381 11.00000 0.01406 0.01305 = 0.01503 -0.00125 -0.00003 0.00210 AFIX 43 H1 2 0.228901 0.749570 0.321512 11.00000 -1.20000 AFIX 0 C2 1 0.185784 0.700493 0.395641 11.00000 0.01749 0.01787 = 0.01383 -0.00211 0.00151 0.00266 AFIX 43 H2 2 0.165654 0.791030 0.403027 11.00000 -1.20000 AFIX 0 C3 1 0.177591 0.591657 0.433057 11.00000 0.01692 0.02314 = 0.01310 -0.00163 0.00262 0.00314 AFIX 43 H3 2 0.149877 0.605274 0.465712 11.00000 -1.20000 AFIX 0 C4 1 0.210530 0.462537 0.422026 11.00000 0.01585 0.01839 = 0.01326 0.00267 0.00336 -0.00051 AFIX 43 H4 2 0.206712 0.387631 0.447746 11.00000 -1.20000 AFIX 0 C5 1 0.248956 0.442721 0.373587 11.00000 0.01169 0.01374 = 0.00974 0.00286 0.00075 0.00110 C6 1 0.286890 0.304281 0.361374 11.00000 0.01433 0.01221 = 0.01195 0.00171 0.00197 0.00130 AFIX 23 H6A 2 0.265937 0.230501 0.385414 11.00000 -1.20000 H6B 2 0.275078 0.277703 0.322481 11.00000 -1.20000 AFIX 0 C7 1 0.420575 0.321602 0.323079 11.00000 0.01484 0.01289 = 0.01193 0.00072 -0.00065 0.00303 AFIX 23 H7A 2 0.392047 0.290426 0.289291 11.00000 -1.20000 H7B 2 0.464528 0.257431 0.329055 11.00000 -1.20000 AFIX 0 C8 1 0.449907 0.468994 0.314235 11.00000 0.01251 0.01472 = 0.01030 -0.00033 -0.00019 0.00165 C9 1 0.523461 0.508438 0.330705 11.00000 0.01238 0.02053 = 0.01741 0.00308 -0.00026 0.00193 AFIX 43 H9 2 0.556594 0.442034 0.348340 11.00000 -1.20000 AFIX 0 C10 1 0.548732 0.644119 0.321540 11.00000 0.01369 0.02319 = 0.01671 -0.00351 0.00121 -0.00247 AFIX 43 H10 2 0.599217 0.671161 0.332318 11.00000 -1.20000 AFIX 0 C11 1 0.499556 0.738943 0.296599 11.00000 0.01619 0.01506 = 0.01611 -0.00217 0.00290 -0.00388 AFIX 43 H11 2 0.515303 0.833077 0.290521 11.00000 -1.20000 AFIX 0 C12 1 0.426753 0.695739 0.280413 11.00000 0.01413 0.01380 = 0.01431 0.00003 0.00318 -0.00173 AFIX 43 H12 2 0.392847 0.761172 0.262978 11.00000 -1.20000 AFIX 0 C13 1 0.470924 0.015461 0.401245 11.00000 0.01699 0.01824 = 0.01311 -0.00094 0.00248 0.00146 AFIX 23 H13A 2 0.517025 0.074927 0.398755 11.00000 -1.20000 H13B 2 0.450449 -0.002575 0.363300 11.00000 -1.20000 AFIX 0 C14 1 0.491327 -0.122691 0.429543 11.00000 0.02189 0.02114 = 0.01493 0.00085 -0.00463 0.00467 AFIX 23 H14A 2 0.515640 -0.103316 0.466249 11.00000 -1.20000 H14B 2 0.528575 -0.174119 0.407243 11.00000 -1.20000 AFIX 0 C15 1 0.420887 -0.213900 0.436648 11.00000 0.03584 0.01559 = 0.01981 0.00055 -0.00574 -0.00262 AFIX 23 H15A 2 0.435181 -0.299994 0.457501 11.00000 -1.20000 H15B 2 0.399751 -0.242492 0.399915 11.00000 -1.20000 AFIX 0 C16 1 0.360599 -0.132594 0.467681 11.00000 0.02215 0.02051 = 0.02068 0.00776 -0.00186 -0.00360 AFIX 23 H16A 2 0.313709 -0.190135 0.469601 11.00000 -1.20000 H16B 2 0.379648 -0.114168 0.505955 11.00000 -1.20000 AFIX 0 C17 1 0.341623 0.006621 0.439116 11.00000 0.01769 0.02216 = 0.02028 0.00492 0.00188 -0.00269 AFIX 23 H17A 2 0.318009 -0.011159 0.402059 11.00000 -1.20000 H17B 2 0.304899 0.060314 0.461070 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM Himali39I2a in I2/a REM R1 = 0.0397 for 8144 Fo > 4sig(Fo) and 0.0704 for all 11296 data REM 244 parameters refined using 0 restraints END WGHT 0.0293 0.0000 REM Highest difference peak 4.711, deepest hole -2.794, 1-sigma level 0.271 Q1 1 0.3005 0.4515 0.2590 11.00000 0.05 4.71 Q2 1 0.3036 0.5814 0.2628 11.00000 0.05 3.15 Q3 1 0.3082 0.5188 0.2366 11.00000 0.05 2.35 Q4 1 0.2832 0.5152 0.2813 11.00000 0.05 2.21 Q5 1 0.1819 0.5554 0.2257 11.00000 0.05 1.41 ; _shelx_res_checksum 79644 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 0.29652(2) 0.51601(2) 0.25999(2) 0.00908(3) Uani 1 1 d . . . . . Cl1 Cl 0.17402(4) 0.47806(8) 0.22646(3) 0.01430(12) Uani 1 1 d . . . . . Cl2 Cl 0.34630(4) 0.47725(8) 0.17435(3) 0.01474(13) Uani 1 1 d . . . . . S1 S 0.40730(5) 0.25938(8) 0.43016(3) 0.01370(14) Uani 1 1 d . . . . . O1 O 0.35369(15) 0.3011(3) 0.47040(10) 0.0209(5) Uani 1 1 d . . . . . O2 O 0.48399(15) 0.3100(3) 0.43203(10) 0.0189(5) Uani 1 1 d . . . . . N1 N 0.25367(14) 0.5475(3) 0.33604(10) 0.0099(4) Uani 1 1 d . . . . . N2 N 0.37051(16) 0.3112(3) 0.37050(11) 0.0130(5) Uani 1 1 d . . . . . N3 N 0.40277(15) 0.5622(3) 0.28889(10) 0.0109(4) Uani 1 1 d . . . . . N4 N 0.41292(16) 0.0884(3) 0.43384(12) 0.0155(5) Uani 1 1 d . . . . . C1 C 0.22370(18) 0.6754(3) 0.34738(14) 0.0141(5) Uani 1 1 d . . . . . H1 H 0.2289 0.7496 0.3215 0.017 Uiso 1 1 calc R U . . . C2 C 0.1858(2) 0.7005(3) 0.39564(14) 0.0164(6) Uani 1 1 d . . . . . H2 H 0.1657 0.7910 0.4030 0.020 Uiso 1 1 calc R U . . . C3 C 0.1776(2) 0.5917(4) 0.43306(14) 0.0177(6) Uani 1 1 d . . . . . H3 H 0.1499 0.6053 0.4657 0.021 Uiso 1 1 calc R U . . . C4 C 0.21053(19) 0.4625(3) 0.42203(13) 0.0158(6) Uani 1 1 d . . . . . H4 H 0.2067 0.3876 0.4477 0.019 Uiso 1 1 calc R U . . . C5 C 0.24896(18) 0.4427(3) 0.37359(12) 0.0117(5) Uani 1 1 d . . . . . C6 C 0.28689(18) 0.3043(3) 0.36137(13) 0.0128(5) Uani 1 1 d . . . . . H6A H 0.2659 0.2305 0.3854 0.015 Uiso 1 1 calc R U . . . H6B H 0.2751 0.2777 0.3225 0.015 Uiso 1 1 calc R U . . . C7 C 0.42058(19) 0.3216(3) 0.32308(13) 0.0132(5) Uani 1 1 d . . . . . H7A H 0.3920 0.2904 0.2893 0.016 Uiso 1 1 calc R U . . . H7B H 0.4645 0.2574 0.3291 0.016 Uiso 1 1 calc R U . . . C8 C 0.44991(18) 0.4690(3) 0.31424(13) 0.0125(5) Uani 1 1 d . . . . . C9 C 0.52346(19) 0.5084(3) 0.33070(14) 0.0168(6) Uani 1 1 d . . . . . H9 H 0.5566 0.4420 0.3483 0.020 Uiso 1 1 calc R U . . . C10 C 0.5487(2) 0.6441(4) 0.32154(14) 0.0178(6) Uani 1 1 d . . . . . H10 H 0.5992 0.6712 0.3323 0.021 Uiso 1 1 calc R U . . . C11 C 0.49956(19) 0.7389(3) 0.29660(14) 0.0157(6) Uani 1 1 d . . . . . H11 H 0.5153 0.8331 0.2905 0.019 Uiso 1 1 calc R U . . . C12 C 0.42675(19) 0.6957(3) 0.28041(14) 0.0140(5) Uani 1 1 d . . . . . H12 H 0.3928 0.7612 0.2630 0.017 Uiso 1 1 calc R U . . . C13 C 0.47092(19) 0.0155(3) 0.40125(13) 0.0161(5) Uani 1 1 d . . . . . H13A H 0.5170 0.0749 0.3988 0.019 Uiso 1 1 calc R U . . . H13B H 0.4504 -0.0026 0.3633 0.019 Uiso 1 1 calc R U . . . C14 C 0.4913(2) -0.1227(4) 0.42954(15) 0.0194(6) Uani 1 1 d . . . . . H14A H 0.5156 -0.1033 0.4662 0.023 Uiso 1 1 calc R U . . . H14B H 0.5286 -0.1741 0.4072 0.023 Uiso 1 1 calc R U . . . C15 C 0.4209(2) -0.2139(4) 0.43665(16) 0.0239(8) Uani 1 1 d . . . . . H15A H 0.4352 -0.3000 0.4575 0.029 Uiso 1 1 calc R U . . . H15B H 0.3998 -0.2425 0.3999 0.029 Uiso 1 1 calc R U . . . C16 C 0.3606(2) -0.1326(4) 0.46768(16) 0.0212(7) Uani 1 1 d . . . . . H16A H 0.3137 -0.1901 0.4696 0.025 Uiso 1 1 calc R U . . . H16B H 0.3796 -0.1142 0.5060 0.025 Uiso 1 1 calc R U . . . C17 C 0.3416(2) 0.0066(4) 0.43912(15) 0.0200(6) Uani 1 1 d . . . . . H17A H 0.3180 -0.0112 0.4021 0.024 Uiso 1 1 calc R U . . . H17B H 0.3049 0.0603 0.4611 0.024 Uiso 1 1 calc R U . . . 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 0.00990(4) 0.01001(4) 0.00734(4) 0.00102(4) 0.00040(3) 0.00172(4) Cl1 0.0123(3) 0.0170(3) 0.0135(3) -0.0021(2) -0.0016(2) 0.0018(3) Cl2 0.0160(3) 0.0175(3) 0.0108(3) 0.0009(2) 0.0028(2) 0.0037(3) S1 0.0159(4) 0.0168(3) 0.0084(3) -0.0001(2) -0.0003(3) 0.0020(3) O1 0.0240(13) 0.0271(12) 0.0119(11) -0.0028(9) 0.0030(9) 0.0068(10) O2 0.0196(12) 0.0204(11) 0.0164(12) -0.0002(9) -0.0042(9) -0.0008(9) N1 0.0098(10) 0.0108(10) 0.0091(10) 0.0002(8) 0.0018(8) -0.0001(8) N2 0.0137(12) 0.0170(11) 0.0083(11) 0.0023(9) 0.0003(9) 0.0035(9) N3 0.0117(11) 0.0124(10) 0.0087(11) -0.0012(8) 0.0006(9) 0.0006(9) N4 0.0151(13) 0.0178(12) 0.0137(12) 0.0025(9) 0.0017(10) 0.0032(10) C1 0.0141(14) 0.0130(12) 0.0150(14) -0.0013(10) 0.0000(11) 0.0021(10) C2 0.0175(15) 0.0179(14) 0.0138(14) -0.0021(11) 0.0015(11) 0.0027(12) C3 0.0169(15) 0.0231(15) 0.0131(14) -0.0016(11) 0.0026(12) 0.0031(12) C4 0.0158(14) 0.0184(14) 0.0133(13) 0.0027(10) 0.0034(11) -0.0005(11) C5 0.0117(12) 0.0137(11) 0.0097(12) 0.0029(9) 0.0008(10) 0.0011(10) C6 0.0143(13) 0.0122(12) 0.0119(13) 0.0017(10) 0.0020(10) 0.0013(10) C7 0.0148(14) 0.0129(12) 0.0119(13) 0.0007(10) -0.0006(11) 0.0030(10) C8 0.0125(12) 0.0147(13) 0.0103(12) -0.0003(10) -0.0002(10) 0.0017(10) C9 0.0124(12) 0.0205(14) 0.0174(14) 0.0031(11) -0.0003(10) 0.0019(11) C10 0.0137(15) 0.0232(15) 0.0167(15) -0.0035(12) 0.0012(12) -0.0025(12) C11 0.0162(14) 0.0151(13) 0.0161(14) -0.0022(11) 0.0029(11) -0.0039(11) C12 0.0141(13) 0.0138(12) 0.0143(14) 0.0000(10) 0.0032(11) -0.0017(11) C13 0.0170(14) 0.0182(13) 0.0131(13) -0.0009(11) 0.0025(10) 0.0015(12) C14 0.0219(17) 0.0211(15) 0.0149(15) 0.0009(12) -0.0046(13) 0.0047(13) C15 0.036(2) 0.0156(14) 0.0198(17) 0.0005(12) -0.0057(15) -0.0026(14) C16 0.0221(17) 0.0205(15) 0.0207(17) 0.0078(12) -0.0019(14) -0.0036(13) C17 0.0177(14) 0.0222(16) 0.0203(15) 0.0049(12) 0.0019(12) -0.0027(12) 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' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 N3 Pt1 N1 91.06(10) . . ? N3 Pt1 Cl1 176.44(7) . . ? N1 Pt1 Cl1 88.52(8) . . ? N3 Pt1 Cl2 88.52(7) . . ? N1 Pt1 Cl2 179.05(7) . . ? Cl1 Pt1 Cl2 91.96(3) . . ? O2 S1 O1 121.56(16) . . ? O2 S1 N4 106.23(15) . . ? O1 S1 N4 106.21(15) . . ? O2 S1 N2 105.64(15) . . ? O1 S1 N2 105.54(15) . . ? N4 S1 N2 111.69(15) . . ? C5 N1 C1 119.5(3) . . ? C5 N1 Pt1 122.2(2) . . ? C1 N1 Pt1 118.2(2) . . ? C7 N2 C6 120.1(3) . . ? C7 N2 S1 118.7(2) . . ? C6 N2 S1 118.6(2) . . ? C8 N3 C12 119.8(3) . . ? C8 N3 Pt1 124.1(2) . . ? C12 N3 Pt1 116.0(2) . . ? C13 N4 C17 113.3(3) . . ? C13 N4 S1 118.7(2) . . ? C17 N4 S1 118.6(2) . . ? N1 C1 C2 121.7(3) . . ? N1 C1 H1 119.1 . . ? C2 C1 H1 119.1 . . ? C1 C2 C3 119.0(3) . . ? C1 C2 H2 120.5 . . ? C3 C2 H2 120.5 . . ? C2 C3 C4 118.9(3) . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? C5 C4 C3 120.1(3) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? N1 C5 C4 120.7(3) . . ? N1 C5 C6 118.3(3) . . ? C4 C5 C6 121.0(3) . . ? N2 C6 C5 111.9(3) . . ? N2 C6 H6A 109.2 . . ? C5 C6 H6A 109.2 . . ? N2 C6 H6B 109.2 . . ? C5 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? N2 C7 C8 112.8(2) . . ? N2 C7 H7A 109.0 . . ? C8 C7 H7A 109.0 . . ? N2 C7 H7B 109.0 . . ? C8 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? N3 C8 C9 120.2(3) . . ? N3 C8 C7 118.0(3) . . ? C9 C8 C7 121.8(3) . . ? C10 C9 C8 120.3(3) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C11 C10 C9 118.9(3) . . ? C11 C10 H10 120.6 . . ? C9 C10 H10 120.6 . . ? C10 C11 C12 119.2(3) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? N3 C12 C11 121.5(3) . . ? N3 C12 H12 119.2 . . ? C11 C12 H12 119.2 . . ? N4 C13 C14 108.7(3) . . ? N4 C13 H13A 109.9 . . ? C14 C13 H13A 109.9 . . ? N4 C13 H13B 109.9 . . ? C14 C13 H13B 109.9 . . ? H13A C13 H13B 108.3 . . ? C13 C14 C15 111.3(3) . . ? C13 C14 H14A 109.4 . . ? C15 C14 H14A 109.4 . . ? C13 C14 H14B 109.4 . . ? C15 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? C14 C15 C16 110.1(3) . . ? C14 C15 H15A 109.6 . . ? C16 C15 H15A 109.6 . . ? C14 C15 H15B 109.6 . . ? C16 C15 H15B 109.6 . . ? H15A C15 H15B 108.2 . . ? C17 C16 C15 111.2(3) . . ? C17 C16 H16A 109.4 . . ? C15 C16 H16A 109.4 . . ? C17 C16 H16B 109.4 . . ? C15 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? N4 C17 C16 108.8(3) . . ? N4 C17 H17A 109.9 . . ? C16 C17 H17A 109.9 . . ? N4 C17 H17B 109.9 . . ? C16 C17 H17B 109.9 . . ? H17A C17 H17B 108.3 . . ? 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 N3 2.017(3) . ? Pt1 N1 2.033(2) . ? Pt1 Cl1 2.2996(8) . ? Pt1 Cl2 2.3048(7) . ? S1 O2 1.428(3) . ? S1 O1 1.432(3) . ? S1 N4 1.632(3) . ? S1 N2 1.638(3) . ? N1 C5 1.353(4) . ? N1 C1 1.357(4) . ? N2 C7 1.471(4) . ? N2 C6 1.477(4) . ? N3 C8 1.346(4) . ? N3 C12 1.356(4) . ? N4 C13 1.480(4) . ? N4 C17 1.481(4) . ? C1 C2 1.384(5) . ? C1 H1 0.9500 . ? C2 C3 1.386(5) . ? C2 H2 0.9500 . ? C3 C4 1.387(5) . ? C3 H3 0.9500 . ? C4 C5 1.384(4) . ? C4 H4 0.9500 . ? C5 C6 1.509(4) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.511(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.389(5) . ? C9 C10 1.385(5) . ? C9 H9 0.9500 . ? C10 C11 1.374(5) . ? C10 H10 0.9500 . ? C11 C12 1.385(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.519(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.524(5) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.527(6) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.526(5) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? 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 O2 S1 N2 C7 32.4(3) . . . . ? O1 S1 N2 C7 162.4(2) . . . . ? N4 S1 N2 C7 -82.7(3) . . . . ? O2 S1 N2 C6 -165.9(2) . . . . ? O1 S1 N2 C6 -36.0(3) . . . . ? N4 S1 N2 C6 79.0(2) . . . . ? O2 S1 N4 C13 -42.4(3) . . . . ? O1 S1 N4 C13 -173.2(2) . . . . ? N2 S1 N4 C13 72.3(3) . . . . ? O2 S1 N4 C17 173.3(3) . . . . ? O1 S1 N4 C17 42.6(3) . . . . ? N2 S1 N4 C17 -72.0(3) . . . . ? C5 N1 C1 C2 -2.4(5) . . . . ? Pt1 N1 C1 C2 172.6(3) . . . . ? N1 C1 C2 C3 -0.7(5) . . . . ? C1 C2 C3 C4 2.7(5) . . . . ? C2 C3 C4 C5 -1.8(5) . . . . ? C1 N1 C5 C4 3.4(5) . . . . ? Pt1 N1 C5 C4 -171.5(2) . . . . ? C1 N1 C5 C6 -176.4(3) . . . . ? Pt1 N1 C5 C6 8.8(4) . . . . ? C3 C4 C5 N1 -1.3(5) . . . . ? C3 C4 C5 C6 178.5(3) . . . . ? C7 N2 C6 C5 -103.3(3) . . . . ? S1 N2 C6 C5 95.3(3) . . . . ? N1 C5 C6 N2 76.4(4) . . . . ? C4 C5 C6 N2 -103.3(3) . . . . ? C6 N2 C7 C8 102.1(3) . . . . ? S1 N2 C7 C8 -96.5(3) . . . . ? C12 N3 C8 C9 -1.3(4) . . . . ? Pt1 N3 C8 C9 177.2(2) . . . . ? C12 N3 C8 C7 179.7(3) . . . . ? Pt1 N3 C8 C7 -1.8(4) . . . . ? N2 C7 C8 N3 -79.0(3) . . . . ? N2 C7 C8 C9 102.0(3) . . . . ? N3 C8 C9 C10 0.4(5) . . . . ? C7 C8 C9 C10 179.4(3) . . . . ? C8 C9 C10 C11 0.8(5) . . . . ? C9 C10 C11 C12 -1.2(5) . . . . ? C8 N3 C12 C11 0.9(4) . . . . ? Pt1 N3 C12 C11 -177.7(2) . . . . ? C10 C11 C12 N3 0.4(5) . . . . ? C17 N4 C13 C14 -60.1(4) . . . . ? S1 N4 C13 C14 153.8(2) . . . . ? N4 C13 C14 C15 56.8(4) . . . . ? C13 C14 C15 C16 -55.3(4) . . . . ? C14 C15 C16 C17 54.9(4) . . . . ? C13 N4 C17 C16 59.8(4) . . . . ? S1 N4 C17 C16 -154.1(3) . . . . ? C15 C16 C17 N4 -56.1(4) . . . . ?