#------------------------------------------------------------------------------ #$Date: 2021-05-15 07:00:53 +0300 (Sat, 15 May 2021) $ #$Revision: 265239 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242869.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_7242869 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 'C22 H19 Cl2 N3 O2 Pt S' _chemical_formula_sum 'C22 H19 Cl2 N3 O2 Pt S' _chemical_formula_weight 655.45 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 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 97.188(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 25.9376(10) _cell_length_b 9.6371(3) _cell_length_c 17.6498(6) _cell_measurement_reflns_used 9997 _cell_measurement_temperature 100.0(5) _cell_measurement_theta_max 29.27 _cell_measurement_theta_min 2.26 _cell_volume 4377.1(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100.0(5) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _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 0.0425 _diffrn_reflns_av_unetI/netI 0.0413 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 40590 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 30.562 _diffrn_reflns_theta_min 2.257 _exptl_absorpt_coefficient_mu 6.776 _exptl_absorpt_correction_T_max 0.876 _exptl_absorpt_correction_T_min 0.632 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.989 _exptl_crystal_description needle _exptl_crystal_F_000 2528 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.020 _refine_diff_density_max 2.522 _refine_diff_density_min -1.195 _refine_diff_density_rms 0.162 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 371 _refine_ls_number_reflns 6705 _refine_ls_number_restraints 75 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.0501 _refine_ls_R_factor_gt 0.0298 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+5.0712P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0629 _refine_ls_wR_factor_ref 0.0697 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5248 _reflns_number_total 6705 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ra00842k2.cif _cod_data_source_block Himali45 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7242869 _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 0.272 _shelx_estimated_absorpt_t_max 0.876 _shelx_res_file ; shelxl.res created by SHELXL-2014/7 TITL Himali45 in C2/c CELL 0.71073 25.9376 9.6371 17.6498 90.000 97.188 90.000 ZERR 8.00 0.0010 0.0003 0.0006 0.000 0.004 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O S CL PT UNIT 176 152 24 16 8 16 8 MERG 2 ACTA 50 FLAT 0.005 C13 > C22 FLAT 0.005 C13A > C22A REM SADI C13 C14 C14 C15 C15 C16 C16 C17 C17 C18 C18 C19 C19 C20 C20 C21 C21 C22 REM C22 C13 C15 C20 C13A C14A C14A C15A C15A C16A C16A C17A C17A C18A = REM C18A C19A C19A C20A C20A C21A C21A C22A C22A C13A C15A C20A EADP C21 C21A EADP C22 C22A EADP C18 C18A ISOR 0.005 C15 > C20 FMAP 2 PLAN 10 SIZE 0.02 0.06 0.26 BOND $H L.S. 15 TEMP -173.00 WGHT 0.035300 5.071200 FVAR 0.09533 0.56983 PT1 7 0.740377 0.482910 0.453336 11.00000 0.01924 0.01660 = 0.02066 0.00388 0.00056 0.00117 CL1 6 0.770941 0.532186 0.577989 11.00000 0.03192 0.02383 = 0.02381 0.00289 -0.00423 -0.00359 CL2 6 0.819237 0.535379 0.413880 11.00000 0.02369 0.03055 = 0.03689 0.01029 0.00495 -0.00279 S1 5 0.577541 0.699680 0.319478 11.00000 0.02489 0.02231 = 0.04132 0.00298 -0.00602 0.00205 N1 3 0.670130 0.438275 0.486392 11.00000 0.02222 0.01958 = 0.01884 -0.00148 0.00195 0.00090 N2 3 0.634986 0.671798 0.365406 11.00000 0.02215 0.02671 = 0.03360 0.00366 -0.00337 0.00494 N3 3 0.713159 0.429875 0.344345 11.00000 0.02109 0.01956 = 0.02210 0.00379 0.00425 0.00009 C1 1 0.661688 0.311620 0.513944 11.00000 0.02784 0.02340 = 0.02091 0.00328 0.00182 0.00033 AFIX 43 H1 2 0.688125 0.243308 0.514320 11.00000 -1.20000 AFIX 0 C2 1 0.616063 0.277216 0.541681 11.00000 0.03312 0.03375 = 0.03078 0.01276 0.00360 -0.00355 AFIX 43 H2 2 0.611123 0.186969 0.561196 11.00000 -1.20000 AFIX 0 C3 1 0.577705 0.376402 0.540551 11.00000 0.02519 0.05162 = 0.03878 0.00981 0.00859 0.00116 AFIX 43 H3 2 0.546185 0.356222 0.560519 11.00000 -1.20000 AFIX 0 C4 1 0.585584 0.504846 0.510200 11.00000 0.02845 0.03700 = 0.03362 0.00317 0.01009 0.01013 AFIX 43 H4 2 0.558857 0.572729 0.507460 11.00000 -1.20000 AFIX 0 C5 1 0.632189 0.535891 0.483617 11.00000 0.02719 0.02174 = 0.02567 -0.00140 0.00306 0.00075 C6 1 0.641734 0.675649 0.449727 11.00000 0.02285 0.02296 = 0.03200 -0.00134 -0.00117 0.00480 AFIX 23 H6A 2 0.617301 0.744130 0.467120 11.00000 -1.20000 H6B 2 0.677508 0.706366 0.468318 11.00000 -1.20000 AFIX 0 C7 1 0.679571 0.667263 0.321794 11.00000 0.03015 0.02058 = 0.02849 0.00883 -0.00170 0.00272 AFIX 23 H7A 2 0.710882 0.700613 0.354580 11.00000 -1.20000 H7B 2 0.673049 0.730949 0.277623 11.00000 -1.20000 AFIX 0 C8 1 0.689881 0.523549 0.293276 11.00000 0.02424 0.02337 = 0.02501 0.00479 0.00098 -0.00041 C9 1 0.675337 0.482865 0.218235 11.00000 0.03328 0.03549 = 0.02524 0.00728 -0.00030 0.00335 AFIX 43 H9 2 0.659790 0.548357 0.182141 11.00000 -1.20000 AFIX 0 C10 1 0.683157 0.349023 0.195541 11.00000 0.04094 0.04172 = 0.02107 -0.00356 0.00549 0.00665 AFIX 43 H10 2 0.673766 0.322068 0.143884 11.00000 -1.20000 AFIX 0 C11 1 0.704986 0.253672 0.249190 11.00000 0.03411 0.03062 = 0.02890 -0.00294 0.00819 0.00537 AFIX 43 H11 2 0.709520 0.159553 0.235449 11.00000 -1.20000 AFIX 0 C12 1 0.719921 0.298462 0.322742 11.00000 0.02674 0.02451 = 0.02846 0.00025 0.00738 0.00523 AFIX 43 H12 2 0.735543 0.234069 0.359410 11.00000 -1.20000 AFIX 0 PART 1 O1 4 0.541044 0.697131 0.381302 21.00000 0.02282 0.03336 = 0.03130 0.00837 0.00596 0.00328 O2 4 0.569543 0.611700 0.259612 21.00000 0.03169 0.02680 = 0.03169 -0.00208 -0.00721 -0.00053 SAME C13A C14A C15A C16A C17A C18A C19A C20A C21A C22A C13 1 0.579221 0.873265 0.289043 21.00000 0.02525 0.01664 = 0.03437 0.00259 0.00384 0.00447 C14 1 0.559467 0.896754 0.214592 21.00000 0.02158 0.03455 = 0.03577 0.01354 0.01125 0.00540 AFIX 43 H14 2 0.551469 0.820789 0.180861 21.00000 -1.20000 AFIX 0 C15 1 0.550939 1.034719 0.187813 21.00000 0.03380 0.04098 = 0.04129 0.01471 0.01159 0.01037 C16 1 0.530246 1.059804 0.109502 21.00000 0.04954 0.05416 = 0.05236 0.01331 0.00692 0.00533 AFIX 43 H16 2 0.522052 0.986062 0.074333 21.00000 -1.20000 AFIX 0 C17 1 0.522969 1.197012 0.088342 21.00000 0.06684 0.06919 = 0.06545 0.02628 0.01484 0.00566 AFIX 43 H17 2 0.509309 1.218818 0.037264 21.00000 -1.20000 AFIX 0 C18 1 0.535746 1.308104 0.142462 21.00000 0.04670 0.05723 = 0.06252 0.00907 0.02764 0.00665 AFIX 43 H18 2 0.530147 1.401435 0.126150 21.00000 -1.20000 AFIX 0 C19 1 0.554463 1.283870 0.211984 21.00000 0.05017 0.04661 = 0.07219 0.01221 0.02414 0.00540 AFIX 43 H19 2 0.562435 1.359324 0.246079 21.00000 -1.20000 AFIX 0 C20 1 0.563522 1.144525 0.238963 21.00000 0.03201 0.03896 = 0.05690 0.01394 0.01881 0.00198 C21 1 0.584255 1.115171 0.318279 21.00000 0.01857 0.02732 = 0.07926 -0.00345 0.01860 -0.00459 AFIX 43 H21 2 0.592344 1.189405 0.353160 21.00000 -1.20000 AFIX 0 C22 1 0.591964 0.981676 0.342146 21.00000 0.03148 0.03135 = 0.03103 -0.00339 0.00418 0.00374 AFIX 43 H22 2 0.605633 0.961663 0.393450 21.00000 -1.20000 AFIX 0 PART 2 O1A 4 0.542002 0.618387 0.346225 -21.00000 0.02089 0.03039 = 0.05389 0.00059 -0.01097 -0.00049 O2A 4 0.584340 0.681127 0.231134 -21.00000 0.03866 0.03878 = 0.03099 -0.00787 -0.00672 0.00979 C13A 1 0.566348 0.875237 0.328795 -21.00000 0.02323 0.02721 = 0.02873 0.00006 -0.00690 0.01106 C14A 1 0.518375 0.909043 0.348431 -21.00000 0.02697 0.03003 = 0.01944 0.00027 0.00148 0.00362 AFIX 43 H14A 2 0.494364 0.839113 0.358629 -21.00000 -1.20000 AFIX 0 C15A 1 0.505646 1.053431 0.353065 -21.00000 0.02351 0.03383 = 0.02263 0.00466 0.00512 0.00795 C16A 1 0.455904 1.093247 0.373402 -21.00000 0.02117 0.02629 = 0.03242 -0.00173 0.00706 0.00879 AFIX 43 H16A 2 0.431141 1.025565 0.383942 -21.00000 -1.20000 AFIX 0 C17A 1 0.445387 1.230948 0.377087 -21.00000 0.08193 0.02761 = 0.06111 0.00118 0.04057 0.01850 AFIX 43 H17A 2 0.412876 1.261524 0.390382 -21.00000 -1.20000 AFIX 0 C18A 1 0.483628 1.329261 0.360803 -21.00000 0.04670 0.05723 = 0.06252 0.00907 0.02764 0.00665 AFIX 43 H18A 2 0.475287 1.424948 0.363685 -21.00000 -1.20000 AFIX 0 C19A 1 0.528179 1.297681 0.342668 -21.00000 0.06059 0.02880 = 0.03341 0.00461 0.01518 0.00837 AFIX 43 H19A 2 0.551929 1.368254 0.332435 -21.00000 -1.20000 AFIX 0 C20A 1 0.541972 1.154266 0.337917 -21.00000 0.03698 0.03493 = 0.02496 0.00044 0.00759 -0.00662 C21A 1 0.593214 1.114673 0.316695 -21.00000 0.01857 0.02732 = 0.07926 -0.00345 0.01860 -0.00459 AFIX 43 H21A 2 0.618309 1.181203 0.305858 -21.00000 -1.20000 AFIX 0 C22A 1 0.601683 0.977151 0.313867 -21.00000 0.03148 0.03135 = 0.03103 -0.00339 0.00418 0.00374 AFIX 43 H22A 2 0.634312 0.947355 0.300654 -21.00000 -1.20000 AFIX 0 HKLF 4 REM Himali45 in C2/c REM R1 = 0.0298 for 5248 Fo > 4sig(Fo) and 0.0501 for all 6705 data REM 371 parameters refined using 75 restraints END WGHT 0.0353 5.0618 REM Highest difference peak 2.522, deepest hole -1.195, 1-sigma level 0.162 Q1 1 0.7404 0.5675 0.4531 11.00000 0.05 2.52 Q2 1 0.7081 0.5129 0.4642 11.00000 0.05 1.30 Q3 1 0.7464 0.3844 0.4477 11.00000 0.05 1.29 Q4 1 0.7709 0.4108 0.4446 11.00000 0.05 1.28 Q5 1 0.7140 0.4025 0.4629 11.00000 0.05 1.19 Q6 1 0.7102 0.5439 0.4171 11.00000 0.05 1.17 Q7 1 0.7781 0.5353 0.4504 11.00000 0.05 1.17 Q8 1 0.7791 0.4776 0.6422 11.00000 0.05 1.15 Q9 1 0.5197 1.2771 0.1180 11.00000 0.05 1.11 Q10 1 0.5320 1.3408 0.1619 11.00000 0.05 0.85 ; _shelx_res_checksum 55873 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0.74038(2) 0.48291(2) 0.45334(2) 0.01900(5) Uani 1 1 d . . . . . Cl1 Cl 0.77094(4) 0.53219(9) 0.57799(5) 0.02717(19) Uani 1 1 d . . . . . Cl2 Cl 0.81924(4) 0.53538(10) 0.41388(6) 0.0303(2) Uani 1 1 d . . . . . S1 S 0.57754(4) 0.69968(10) 0.31948(6) 0.0304(2) Uani 1 1 d . . . . . N1 N 0.67013(11) 0.4383(3) 0.48639(16) 0.0203(6) Uani 1 1 d . . . . . N2 N 0.63499(12) 0.6718(3) 0.36541(18) 0.0281(7) Uani 1 1 d . . . . . N3 N 0.71316(11) 0.4299(3) 0.34434(16) 0.0208(6) Uani 1 1 d . . . . . C1 C 0.66169(14) 0.3116(4) 0.51394(19) 0.0242(8) Uani 1 1 d . . . . . H1 H 0.6881 0.2433 0.5143 0.029 Uiso 1 1 calc R U . . . C2 C 0.61606(15) 0.2772(4) 0.5417(2) 0.0326(9) Uani 1 1 d . . . . . H2 H 0.6111 0.1870 0.5612 0.039 Uiso 1 1 calc R U . . . C3 C 0.57770(16) 0.3764(5) 0.5406(2) 0.0381(10) Uani 1 1 d . . . . . H3 H 0.5462 0.3562 0.5605 0.046 Uiso 1 1 calc R U . . . C4 C 0.58558(17) 0.5048(4) 0.5102(2) 0.0325(9) Uani 1 1 d . . . . . H4 H 0.5589 0.5727 0.5075 0.039 Uiso 1 1 calc R U . . . C5 C 0.63219(15) 0.5359(4) 0.4836(2) 0.0249(8) Uani 1 1 d . . . . . C6 C 0.64173(14) 0.6756(4) 0.4497(2) 0.0263(8) Uani 1 1 d . . . . . H6A H 0.6173 0.7441 0.4671 0.032 Uiso 1 1 calc R U . . . H6B H 0.6775 0.7064 0.4683 0.032 Uiso 1 1 calc R U . . . C7 C 0.67957(15) 0.6673(4) 0.3218(2) 0.0269(8) Uani 1 1 d . . . . . H7A H 0.7109 0.7006 0.3546 0.032 Uiso 1 1 calc R U . . . H7B H 0.6730 0.7309 0.2776 0.032 Uiso 1 1 calc R U . . . C8 C 0.68988(15) 0.5235(4) 0.2933(2) 0.0244(8) Uani 1 1 d . . . . . C9 C 0.67534(17) 0.4829(4) 0.2182(2) 0.0317(9) Uani 1 1 d . . . . . H9 H 0.6598 0.5484 0.1821 0.038 Uiso 1 1 calc R U . . . C10 C 0.68316(16) 0.3490(5) 0.1955(2) 0.0344(9) Uani 1 1 d . . . . . H10 H 0.6738 0.3221 0.1439 0.041 Uiso 1 1 calc R U . . . C11 C 0.70499(15) 0.2537(4) 0.2492(2) 0.0308(9) Uani 1 1 d . . . . . H11 H 0.7095 0.1596 0.2354 0.037 Uiso 1 1 calc R U . . . C12 C 0.71992(14) 0.2985(4) 0.3227(2) 0.0262(8) Uani 1 1 d . . . . . H12 H 0.7355 0.2341 0.3594 0.031 Uiso 1 1 calc R U . . . O1 O 0.54104(17) 0.6971(6) 0.3813(3) 0.0289(12) Uani 0.570(4) 1 d . . P A 1 O2 O 0.5695(2) 0.6117(6) 0.2596(3) 0.0310(12) Uani 0.570(4) 1 d . . P A 1 C13 C 0.57922(18) 0.8733(7) 0.2890(4) 0.0254(15) Uani 0.570(4) 1 d D . P A 1 C14 C 0.55947(18) 0.8968(7) 0.2146(4) 0.0300(16) Uani 0.570(4) 1 d D . P A 1 H14 H 0.5515 0.8208 0.1809 0.036 Uiso 0.570(4) 1 calc R U P A 1 C15 C 0.55094(16) 1.0347(8) 0.1878(4) 0.0381(18) Uani 0.570(4) 1 d D U P A 1 C16 C 0.5302(3) 1.0598(11) 0.1095(6) 0.052(3) Uani 0.570(4) 1 d D U P A 1 H16 H 0.5221 0.9861 0.0743 0.062 Uiso 0.570(4) 1 calc R U P A 1 C17 C 0.5230(3) 1.1970(11) 0.0883(6) 0.067(3) Uani 0.570(4) 1 d D U P A 1 H17 H 0.5093 1.2188 0.0373 0.080 Uiso 0.570(4) 1 calc R U P A 1 C18 C 0.5357(3) 1.3081(11) 0.1425(6) 0.054(2) Uani 0.570(4) 1 d D U P A 1 H18 H 0.5301 1.4014 0.1262 0.064 Uiso 0.570(4) 1 calc R U P A 1 C19 C 0.5545(2) 1.2839(9) 0.2120(5) 0.055(2) Uani 0.570(4) 1 d D U P A 1 H19 H 0.5624 1.3593 0.2461 0.066 Uiso 0.570(4) 1 calc R U P A 1 C20 C 0.5635(2) 1.1445(8) 0.2390(5) 0.0415(19) Uani 0.570(4) 1 d D U P A 1 C21 C 0.5843(3) 1.1152(11) 0.3183(6) 0.0407(14) Uani 0.570(4) 1 d D . P A 1 H21 H 0.5923 1.1894 0.3532 0.049 Uiso 0.570(4) 1 calc R U P A 1 C22 C 0.5920(2) 0.9817(9) 0.3421(5) 0.0313(16) Uani 0.570(4) 1 d D . P A 1 H22 H 0.6056 0.9617 0.3934 0.038 Uiso 0.570(4) 1 calc R U P A 1 O1A O 0.5420(2) 0.6184(8) 0.3462(4) 0.0364(17) Uani 0.430(4) 1 d . . P A 2 O2A O 0.5843(3) 0.6811(8) 0.2311(4) 0.0371(18) Uani 0.430(4) 1 d . . P A 2 C13A C 0.5663(3) 0.8752(9) 0.3288(4) 0.027(2) Uani 0.430(4) 1 d D . P A 2 C14A C 0.5184(3) 0.9090(9) 0.3484(3) 0.0256(19) Uani 0.430(4) 1 d D . P A 2 H14A H 0.4944 0.8391 0.3586 0.031 Uiso 0.430(4) 1 calc R U P A 2 C15A C 0.5056(3) 1.0534(9) 0.3531(2) 0.0265(19) Uani 0.430(4) 1 d D . P A 2 C16A C 0.4559(4) 1.0932(10) 0.3734(4) 0.026(2) Uani 0.430(4) 1 d D . P A 2 H16A H 0.4311 1.0256 0.3839 0.032 Uiso 0.430(4) 1 calc R U P A 2 C17A C 0.4454(4) 1.2309(10) 0.3771(4) 0.054(4) Uani 0.430(4) 1 d D . P A 2 H17A H 0.4129 1.2615 0.3904 0.065 Uiso 0.430(4) 1 calc R U P A 2 C18A C 0.4836(4) 1.3293(13) 0.3608(4) 0.054(2) Uani 0.430(4) 1 d D . P A 2 H18A H 0.4753 1.4249 0.3637 0.064 Uiso 0.430(4) 1 calc R U P A 2 C19A C 0.5282(4) 1.2977(10) 0.3427(4) 0.040(3) Uani 0.430(4) 1 d D . P A 2 H19A H 0.5519 1.3683 0.3324 0.048 Uiso 0.430(4) 1 calc R U P A 2 C20A C 0.5420(3) 1.1543(9) 0.3379(3) 0.032(2) Uani 0.430(4) 1 d D . P A 2 C21A C 0.5932(5) 1.1147(14) 0.3167(5) 0.0407(14) Uani 0.430(4) 1 d D . P A 2 H21A H 0.6183 1.1812 0.3059 0.049 Uiso 0.430(4) 1 calc R U P A 2 C22A C 0.6017(4) 0.9772(12) 0.3139(4) 0.0313(16) Uani 0.430(4) 1 d D . P A 2 H22A H 0.6343 0.9474 0.3007 0.038 Uiso 0.430(4) 1 calc R U P A 2 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 0.01924(7) 0.01660(7) 0.02066(7) 0.00388(5) 0.00056(5) 0.00117(5) Cl1 0.0319(5) 0.0238(5) 0.0238(4) 0.0029(3) -0.0042(4) -0.0036(4) Cl2 0.0237(5) 0.0306(5) 0.0369(5) 0.0103(4) 0.0049(4) -0.0028(4) S1 0.0249(5) 0.0223(5) 0.0413(6) 0.0030(4) -0.0060(4) 0.0021(4) N1 0.0222(15) 0.0196(14) 0.0188(14) -0.0015(12) 0.0019(12) 0.0009(12) N2 0.0222(16) 0.0267(17) 0.0336(17) 0.0037(14) -0.0034(13) 0.0049(13) N3 0.0211(15) 0.0196(15) 0.0221(15) 0.0038(12) 0.0042(12) 0.0001(12) C1 0.028(2) 0.0234(19) 0.0209(17) 0.0033(14) 0.0018(15) 0.0003(15) C2 0.033(2) 0.034(2) 0.031(2) 0.0128(17) 0.0036(17) -0.0036(17) C3 0.025(2) 0.052(3) 0.039(2) 0.010(2) 0.0086(18) 0.0012(19) C4 0.028(2) 0.037(2) 0.034(2) 0.0032(17) 0.0101(17) 0.0101(16) C5 0.027(2) 0.0217(19) 0.0257(18) -0.0014(15) 0.0031(15) 0.0007(15) C6 0.0229(19) 0.0230(19) 0.032(2) -0.0013(15) -0.0012(15) 0.0048(14) C7 0.030(2) 0.0206(19) 0.0285(19) 0.0088(15) -0.0017(16) 0.0027(15) C8 0.0242(19) 0.0234(19) 0.0250(18) 0.0048(15) 0.0010(15) -0.0004(14) C9 0.033(2) 0.035(2) 0.0252(19) 0.0073(16) -0.0003(16) 0.0033(17) C10 0.041(2) 0.042(3) 0.0211(19) -0.0036(17) 0.0055(17) 0.0066(19) C11 0.034(2) 0.031(2) 0.029(2) -0.0029(17) 0.0082(17) 0.0054(17) C12 0.027(2) 0.025(2) 0.0285(19) 0.0003(15) 0.0074(15) 0.0052(15) O1 0.023(3) 0.033(3) 0.031(3) 0.008(2) 0.006(2) 0.003(2) O2 0.032(3) 0.027(3) 0.032(3) -0.002(2) -0.007(2) -0.001(2) C13 0.025(4) 0.017(3) 0.034(4) 0.003(3) 0.004(3) 0.004(3) C14 0.022(3) 0.035(4) 0.036(4) 0.014(3) 0.011(3) 0.005(3) C15 0.034(3) 0.041(3) 0.041(3) 0.015(3) 0.012(3) 0.010(3) C16 0.050(5) 0.054(5) 0.052(4) 0.013(4) 0.007(4) 0.005(4) C17 0.067(5) 0.069(5) 0.065(4) 0.026(4) 0.015(4) 0.006(4) C18 0.047(5) 0.057(3) 0.063(3) 0.009(4) 0.028(3) 0.007(3) C19 0.050(4) 0.047(4) 0.072(4) 0.012(3) 0.024(3) 0.005(3) C20 0.032(3) 0.039(3) 0.057(4) 0.014(3) 0.019(3) 0.002(3) C21 0.019(3) 0.027(2) 0.079(4) -0.003(2) 0.019(3) -0.005(2) C22 0.031(4) 0.031(3) 0.031(5) -0.003(4) 0.004(3) 0.004(3) O1A 0.021(3) 0.030(4) 0.054(5) 0.001(4) -0.011(3) 0.000(3) O2A 0.039(4) 0.039(5) 0.031(4) -0.008(3) -0.007(3) 0.010(3) C13A 0.023(5) 0.027(5) 0.029(5) 0.000(4) -0.007(4) 0.011(4) C14A 0.027(5) 0.030(5) 0.019(4) 0.000(3) 0.001(3) 0.004(3) C15A 0.024(4) 0.034(5) 0.023(4) 0.005(4) 0.005(3) 0.008(4) C16A 0.021(5) 0.026(5) 0.032(6) -0.002(4) 0.007(4) 0.009(4) C17A 0.082(10) 0.028(6) 0.061(8) 0.001(6) 0.041(7) 0.019(6) C18A 0.047(5) 0.057(3) 0.063(3) 0.009(4) 0.028(3) 0.007(3) C19A 0.061(7) 0.029(5) 0.033(5) 0.005(4) 0.015(5) 0.008(5) C20A 0.037(6) 0.035(5) 0.025(5) 0.000(4) 0.008(4) -0.007(4) C21A 0.019(3) 0.027(2) 0.079(4) -0.003(2) 0.019(3) -0.005(2) C22A 0.031(4) 0.031(3) 0.031(5) -0.003(4) 0.004(3) 0.004(3) 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 N1 Pt1 N3 90.05(11) . . ? N1 Pt1 Cl1 89.03(8) . . ? N3 Pt1 Cl1 177.34(9) . . ? N1 Pt1 Cl2 178.95(8) . . ? N3 Pt1 Cl2 89.16(8) . . ? Cl1 Pt1 Cl2 91.79(4) . . ? O2 S1 O1 120.0(3) . . ? O1A S1 O2A 116.3(4) . . ? O1A S1 N2 110.8(3) . . ? O2 S1 N2 109.1(2) . . ? O1 S1 N2 104.6(2) . . ? O2A S1 N2 105.1(3) . . ? O1A S1 C13A 114.1(4) . . ? O2A S1 C13A 104.0(4) . . ? N2 S1 C13A 105.6(3) . . ? O2 S1 C13 111.4(3) . . ? O1 S1 C13 105.9(3) . . ? N2 S1 C13 104.7(2) . . ? C1 N1 C5 119.5(3) . . ? C1 N1 Pt1 119.4(2) . . ? C5 N1 Pt1 121.1(3) . . ? C7 N2 C6 121.8(3) . . ? C7 N2 S1 118.4(3) . . ? C6 N2 S1 118.9(2) . . ? C12 N3 C8 120.1(3) . . ? C12 N3 Pt1 117.7(2) . . ? C8 N3 Pt1 122.2(2) . . ? N1 C1 C2 122.3(4) . . ? N1 C1 H1 118.8 . . ? C2 C1 H1 118.8 . . ? C1 C2 C3 118.6(4) . . ? C1 C2 H2 120.7 . . ? C3 C2 H2 120.7 . . ? C4 C3 C2 119.2(4) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C3 C4 C5 120.4(4) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? N1 C5 C4 119.9(3) . . ? N1 C5 C6 118.6(3) . . ? C4 C5 C6 121.5(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 112.7(3) . . ? 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 119.3(3) . . ? N3 C8 C7 118.0(3) . . ? C9 C8 C7 122.6(3) . . ? C10 C9 C8 120.8(4) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C9 C10 C11 119.0(4) . . ? C9 C10 H10 120.5 . . ? C11 C10 H10 120.5 . . ? C12 C11 C10 118.6(4) . . ? C12 C11 H11 120.7 . . ? C10 C11 H11 120.7 . . ? N3 C12 C11 122.2(4) . . ? N3 C12 H12 118.9 . . ? C11 C12 H12 118.9 . . ? C14 C13 C22 122.8(7) . . ? C14 C13 S1 115.5(5) . . ? C22 C13 S1 120.8(6) . . ? C13 C14 C15 119.9(7) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C20 C15 C14 118.6(7) . . ? C20 C15 C16 121.3(8) . . ? C14 C15 C16 120.1(8) . . ? C17 C16 C15 116.3(10) . . ? C17 C16 H16 121.9 . . ? C15 C16 H16 121.9 . . ? C16 C17 C18 121.2(10) . . ? C16 C17 H17 119.4 . . ? C18 C17 H17 119.4 . . ? C19 C18 C17 121.7(10) . . ? C19 C18 H18 119.2 . . ? C17 C18 H18 119.2 . . ? C18 C19 C20 121.0(10) . . ? C18 C19 H19 119.5 . . ? C20 C19 H19 119.5 . . ? C15 C20 C19 118.5(8) . . ? C15 C20 C21 119.9(7) . . ? C19 C20 C21 121.6(8) . . ? C22 C21 C20 120.1(9) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C13 118.7(8) . . ? C21 C22 H22 120.7 . . ? C13 C22 H22 120.7 . . ? C14A C13A C22A 121.3(9) . . ? C14A C13A S1 115.2(7) . . ? C22A C13A S1 123.4(7) . . ? C13A C14A C15A 117.8(8) . . ? C13A C14A H14A 121.1 . . ? C15A C14A H14A 121.1 . . ? C20A C15A C16A 120.6(8) . . ? C20A C15A C14A 119.8(7) . . ? C16A C15A C14A 119.6(8) . . ? C17A C16A C15A 117.8(9) . . ? C17A C16A H16A 121.1 . . ? C15A C16A H16A 121.1 . . ? C16A C17A C18A 119.4(10) . . ? C16A C17A H17A 120.3 . . ? C18A C17A H17A 120.3 . . ? C19A C18A C17A 124.6(12) . . ? C19A C18A H18A 117.7 . . ? C17A C18A H18A 117.7 . . ? C18A C19A C20A 119.1(10) . . ? C18A C19A H19A 120.5 . . ? C20A C19A H19A 120.5 . . ? C15A C20A C19A 118.6(8) . . ? C15A C20A C21A 121.1(9) . . ? C19A C20A C21A 120.3(9) . . ? C22A C21A C20A 114.9(11) . . ? C22A C21A H21A 122.6 . . ? C20A C21A H21A 122.6 . . ? C21A C22A C13A 125.0(10) . . ? C21A C22A H22A 117.5 . . ? C13A C22A H22A 117.5 . . ? 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 2.028(3) . ? Pt1 N3 2.030(3) . ? Pt1 Cl1 2.2930(9) . ? Pt1 Cl2 2.2980(9) . ? S1 O1A 1.340(7) . ? S1 O2 1.350(5) . ? S1 O1 1.532(5) . ? S1 O2A 1.601(7) . ? S1 N2 1.627(3) . ? S1 C13A 1.728(9) . ? S1 C13 1.759(6) . ? N1 C1 1.342(5) . ? N1 C5 1.358(5) . ? N2 C7 1.468(5) . ? N2 C6 1.477(5) . ? N3 C12 1.340(5) . ? N3 C8 1.362(5) . ? C1 C2 1.377(5) . ? C1 H1 0.9500 . ? C2 C3 1.378(6) . ? C2 H2 0.9500 . ? C3 C4 1.374(6) . ? C3 H3 0.9500 . ? C4 C5 1.383(6) . ? C4 H4 0.9500 . ? C5 C6 1.507(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.509(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.388(6) . ? C9 C10 1.373(6) . ? C9 H9 0.9500 . ? C10 C11 1.388(5) . ? C10 H10 0.9500 . ? C11 C12 1.377(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.368(9) . ? C13 C22 1.415(9) . ? C14 C15 1.419(9) . ? C14 H14 0.9500 . ? C15 C20 1.403(10) . ? C15 C16 1.439(11) . ? C16 C17 1.381(12) . ? C16 H16 0.9500 . ? C17 C18 1.445(12) . ? C17 H17 0.9500 . ? C18 C19 1.283(11) . ? C18 H18 0.9500 . ? C19 C20 1.434(10) . ? C19 H19 0.9500 . ? C20 C21 1.463(11) . ? C21 C22 1.361(10) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C13A C14A 1.372(10) . ? C13A C22A 1.391(12) . ? C14A C15A 1.435(11) . ? C14A H14A 0.9500 . ? C15A C20A 1.402(11) . ? C15A C16A 1.434(11) . ? C16A C17A 1.358(12) . ? C16A H16A 0.9500 . ? C17A C18A 1.427(13) . ? C17A H17A 0.9500 . ? C18A C19A 1.274(13) . ? C18A H18A 0.9500 . ? C19A C20A 1.433(11) . ? C19A H19A 0.9500 . ? C20A C21A 1.475(13) . ? C21A C22A 1.345(12) . ? C21A H21A 0.9500 . ? C22A H22A 0.9500 . ?