#------------------------------------------------------------------------------ #$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $ #$Revision: 294326 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060609.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_7060609 loop_ _publ_author_name 'Dutta, Pradip' 'Kumari, Smita' 'Paulraj, Justin' 'Sharma, Rupali' 'Vijaykumar, Gonela' 'Sankar Das, Hari' 'P, Sreejyothi' 'Sil, Swagata' 'Mandal, Swadhin K.' 'Sengupta, Aniruddha' 'Sarkar, Arindam' _publ_section_title ; Phenalenyl based platinum anticancer compounds with superior efficacy: design, synthesis, characterization, and interaction with nuclear DNA ; _journal_issue 23 _journal_name_full 'New Journal of Chemistry' _journal_page_first 10524 _journal_page_last 10533 _journal_paper_doi 10.1039/D0NJ06229D _journal_volume 45 _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_moiety 'C15 H13 Cl O3 Pt S, 0.5(C H Cl3)' _chemical_formula_sum 'C15.5 H13.5 Cl2.5 O3 Pt S' _chemical_formula_weight 563.54 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _atom_sites_solution_secondary difmap _audit_creation_date 2020-11-29 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-12-12 deposited with the CCDC. 2021-04-12 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 13.4285(7) _cell_length_b 15.7599(9) _cell_length_c 16.4621(9) _cell_measurement_reflns_used 4334 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.9960 _cell_measurement_theta_min 2.3560 _cell_volume 3483.9(3) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution ; Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008; Palatinus et al., 2012) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 Venture diffractometer' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0536 _diffrn_reflns_av_unetI/netI 0.0612 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 22167 _diffrn_reflns_theta_full 26.37 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_min 2.35 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 8.568 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.51186 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET) (compiled Apr 11 2014,15:12:41) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear dark brown' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 2.149 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2136 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.636 _refine_diff_density_min -1.400 _refine_diff_density_rms 0.240 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.007(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 419 _refine_ls_number_reflns 7112 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.0690 _refine_ls_R_factor_gt 0.0408 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0799 _refine_ls_wR_factor_ref 0.0897 _reflns_number_gt 5339 _reflns_number_total 7112 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL CELL 0.71073 13.4285 15.7599 16.4621 90 90 90 ZERR 4 0.0007 0.0009 0.0009 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H Cl O Pt S UNIT 124 108 20 24 8 8 L.S. 4 PLAN 20 SIZE 0.6 0.4 0.2 TEMP 20(2) fmap 2 acta REM REM REM WGHT 0.036600 FVAR 0.15483 PT1A 5 0.501989 0.126449 0.325886 11.00000 0.05081 0.04311 = 0.07802 -0.00469 0.00703 -0.00396 PT1B 5 0.234784 0.099610 0.295370 11.00000 0.05846 0.04561 = 0.06801 0.00924 -0.01079 -0.00392 S1A 6 0.541473 0.170026 0.204139 11.00000 0.07416 0.05819 = 0.07811 -0.01696 0.02162 -0.01438 CL1A 3 0.529549 -0.012615 0.292225 11.00000 0.08321 0.04859 = 0.11760 -0.01766 0.00494 0.00342 S1B 6 0.223151 -0.034752 0.329608 11.00000 0.07042 0.04954 = 0.10074 0.02105 -0.02401 -0.01142 O2B 4 0.236769 0.222690 0.263595 11.00000 0.08694 0.04407 = 0.05676 0.00332 -0.00372 0.00257 C11B 1 0.236173 0.285987 0.313493 11.00000 0.05732 0.04657 = 0.07150 0.00336 0.00363 -0.00404 CL1B 3 0.235892 0.067086 0.160091 11.00000 0.12597 0.06347 = 0.07677 -0.00491 -0.02260 0.00811 O2A 4 0.485533 0.248983 0.357420 11.00000 0.07164 0.04163 = 0.07334 0.00524 0.01259 -0.00320 O1A 4 0.475693 0.088481 0.439208 11.00000 0.05959 0.04772 = 0.08606 0.00703 0.00548 -0.00047 O1B 4 0.233145 0.128504 0.413448 11.00000 0.06727 0.07198 = 0.06339 0.02320 -0.00377 0.00873 C12B 1 0.231255 0.281363 0.399513 11.00000 0.02801 0.06528 = 0.06756 -0.00479 0.00840 -0.00652 C11A 1 0.482040 0.276610 0.431527 11.00000 0.03964 0.06133 = 0.05823 0.00044 0.00465 -0.00144 C1B 1 0.229546 0.203806 0.443530 11.00000 0.03321 0.06905 = 0.07622 0.00371 -0.00183 0.00161 C12A 1 0.476137 0.226734 0.501301 11.00000 0.03202 0.05144 = 0.06243 0.00601 0.00955 -0.00033 C10A 1 0.488487 0.366964 0.437613 11.00000 0.06181 0.05424 = 0.07298 0.00786 0.01299 0.00374 AFIX 43 H10A 2 0.495240 0.398989 0.390484 11.00000 -1.20000 AFIX 0 C9A 1 0.485075 0.406121 0.508691 11.00000 0.07094 0.04581 = 0.08664 -0.00382 0.01162 -0.00712 AFIX 43 H9A 2 0.488261 0.465052 0.510048 11.00000 -1.20000 AFIX 0 C8A 1 0.476618 0.360394 0.583603 11.00000 0.04529 0.05823 = 0.07996 -0.00433 0.00326 0.00163 C4A 1 0.461480 0.223710 0.652461 11.00000 0.04370 0.10526 = 0.07018 0.01374 0.00408 -0.00777 C3A 1 0.455126 0.134563 0.648786 11.00000 0.05957 0.09643 = 0.08460 0.02287 0.00366 0.00141 AFIX 43 H3A 2 0.446437 0.104233 0.696725 11.00000 -1.20000 AFIX 0 C13A 1 0.472344 0.270985 0.577478 11.00000 0.03199 0.07819 = 0.06974 0.00397 0.00063 -0.00296 C2B 1 0.226461 0.203332 0.529176 11.00000 0.03942 0.10902 = 0.06221 -0.00677 0.00229 -0.01100 AFIX 43 H2B 2 0.225313 0.151926 0.556901 11.00000 -1.20000 AFIX 0 C1A 1 0.470649 0.136143 0.502201 11.00000 0.02957 0.05077 = 0.08094 0.02089 0.00605 0.00235 C2A 1 0.461213 0.091925 0.578257 11.00000 0.05182 0.06164 = 0.10051 0.03494 -0.00693 -0.00833 AFIX 43 H2A 2 0.459296 0.032938 0.578629 11.00000 -1.20000 AFIX 0 C13B 1 0.227838 0.360293 0.443540 11.00000 0.03845 0.07248 = 0.07892 -0.01980 0.01285 -0.01157 C9B 1 0.234841 0.439637 0.318588 11.00000 0.08419 0.05461 = 0.11465 0.01092 0.00949 -0.00479 AFIX 43 H9B 2 0.236915 0.491179 0.291131 11.00000 -1.20000 AFIX 0 C10B 1 0.236878 0.366470 0.275328 11.00000 0.10586 0.05046 = 0.07732 0.00726 0.01492 -0.00419 AFIX 43 H10B 2 0.238795 0.369232 0.218918 11.00000 -1.20000 AFIX 0 C5A 1 0.451974 0.267779 0.725206 11.00000 0.08044 0.10646 = 0.06680 0.00250 0.00714 -0.01207 AFIX 43 H5A 2 0.442382 0.237431 0.773020 11.00000 -1.20000 AFIX 0 O3A 4 0.645396 0.193059 0.194173 11.00000 0.07738 0.11943 = 0.11680 -0.02840 0.04619 -0.03685 C3B 1 0.225170 0.276164 0.570859 11.00000 0.03879 0.16161 = 0.05992 0.01490 -0.00546 -0.01079 AFIX 43 H3B 2 0.223683 0.274546 0.627318 11.00000 -1.20000 AFIX 0 C14A 1 0.464635 0.256655 0.177332 11.00000 0.14879 0.06698 = 0.08155 0.00467 0.03562 0.01116 AFIX 137 H14A 2 0.397757 0.237021 0.168889 11.00000 -1.50000 H14B 2 0.489112 0.282137 0.128271 11.00000 -1.50000 H14C 2 0.465298 0.297864 0.220274 11.00000 -1.50000 AFIX 0 C6B 1 0.219957 0.510683 0.533108 11.00000 0.12987 0.11500 = 0.14516 -0.08533 0.03192 -0.00659 AFIX 43 H6B 2 0.212196 0.560848 0.562177 11.00000 -1.20000 AFIX 0 C5B 1 0.225082 0.433768 0.574445 11.00000 0.05777 0.14617 = 0.10091 -0.04153 0.00128 -0.00703 AFIX 43 H5B 2 0.227927 0.433474 0.630890 11.00000 -1.20000 AFIX 0 C15A 1 0.509562 0.097465 0.126389 11.00000 0.15722 0.09013 = 0.07421 -0.03234 0.01724 -0.03634 AFIX 137 H15A 2 0.540590 0.043722 0.137017 11.00000 -1.50000 H15B 2 0.532205 0.118885 0.075017 11.00000 -1.50000 H15C 2 0.438575 0.090413 0.124940 11.00000 -1.50000 AFIX 0 C7A 1 0.470407 0.400480 0.658916 11.00000 0.07826 0.09791 = 0.08326 -0.02153 -0.01107 0.00961 AFIX 43 H7A 2 0.475909 0.459221 0.661902 11.00000 -1.20000 AFIX 0 C4B 1 0.226015 0.355257 0.531049 11.00000 0.04806 0.14442 = 0.06990 -0.05503 0.01192 -0.02837 CL2 3 0.218100 0.257616 0.020901 11.00000 0.21583 0.07621 = 0.13645 -0.01335 0.07311 -0.00165 CL3 3 0.033411 0.169100 0.040594 11.00000 0.14014 0.13399 = 0.10079 0.01971 0.00071 0.01933 CL4 3 0.055156 0.338119 0.099876 11.00000 0.25239 0.11775 = 0.10009 0.01918 0.04077 0.10357 O3B 4 0.120679 -0.066188 0.338127 11.00000 0.06718 0.07345 = 0.12877 0.00611 -0.00499 -0.02202 C15B 1 0.286655 -0.105012 0.260193 11.00000 0.07734 0.04704 = 0.20059 -0.00804 -0.02240 0.01748 AFIX 137 H15D 2 0.248958 -0.109656 0.210843 11.00000 -1.50000 H15E 2 0.293239 -0.160067 0.284564 11.00000 -1.50000 H15F 2 0.351536 -0.082677 0.248259 11.00000 -1.50000 AFIX 0 C8B 1 0.229598 0.439622 0.405125 11.00000 0.05707 0.07091 = 0.11012 -0.02529 0.02347 -0.01420 C7B 1 0.226170 0.513309 0.450686 11.00000 0.08724 0.06465 = 0.16655 -0.06049 0.04337 -0.02623 AFIX 43 H7B 2 0.228148 0.565568 0.424497 11.00000 -1.20000 AFIX 0 C16 1 0.115337 0.242481 0.083043 11.00000 0.15870 0.06901 = 0.07861 0.00095 0.01653 0.02520 AFIX 13 H16 2 0.138405 0.220362 0.135402 11.00000 -1.20000 AFIX 0 C14B 1 0.289036 -0.050229 0.419407 11.00000 0.14750 0.07714 = 0.13796 0.06042 -0.07071 -0.04046 AFIX 137 H14D 2 0.353161 -0.023666 0.415176 11.00000 -1.50000 H14E 2 0.297457 -0.109927 0.428746 11.00000 -1.50000 H14F 2 0.252841 -0.025632 0.463842 11.00000 -1.50000 AFIX 0 C6A 1 0.456306 0.354491 0.728588 11.00000 0.09232 0.14687 = 0.05151 0.00154 -0.00849 -0.00682 AFIX 43 H6A 2 0.449677 0.382178 0.778183 11.00000 -1.20000 HKLF 4 REM REM R1 = 0.0408 for 5339 Fo > 4sig(Fo) and 0.0690 for all 7112 data REM 419 parameters refined using 0 restraints END WGHT 0.0366 0.0000 REM Highest difference peak 0.636, deepest hole -1.400, 1-sigma level 0.240 Q1 1 0.1382 0.1004 0.6043 11.00000 0.05 0.64 Q2 1 0.6201 0.4610 0.3844 11.00000 0.05 0.60 Q3 1 0.3831 0.4572 0.5151 11.00000 0.05 0.60 Q4 1 0.3806 0.4987 0.4686 11.00000 0.05 0.59 Q5 1 0.6131 0.4750 0.4999 11.00000 0.05 0.58 Q6 1 0.1347 0.1014 0.5010 11.00000 0.05 0.57 Q7 1 0.3622 -0.0961 0.4960 11.00000 0.05 0.57 Q8 1 0.3950 0.3996 0.4001 11.00000 0.05 0.55 Q9 1 0.3951 0.3938 0.2528 11.00000 0.05 0.55 Q10 1 0.3410 0.2002 0.5654 11.00000 0.05 0.54 Q11 1 0.1408 -0.1379 0.4578 11.00000 0.05 0.54 Q12 1 0.3668 -0.0858 0.1696 11.00000 0.05 0.54 Q13 1 0.3733 -0.1718 0.3842 11.00000 0.05 0.54 Q14 1 0.5936 0.3492 0.4121 11.00000 0.05 0.54 Q15 1 0.1169 0.3340 0.5621 11.00000 0.05 0.54 Q16 1 0.5834 0.3821 0.3266 11.00000 0.05 0.54 Q17 1 0.3785 0.3823 0.4282 11.00000 0.05 0.54 Q18 1 0.3813 0.3795 0.3548 11.00000 0.05 0.53 Q19 1 0.3586 0.1001 0.5973 11.00000 0.05 0.53 Q20 1 0.1207 0.1561 0.6339 11.00000 0.05 0.53 REM The information below was added by Olex2. REM REM R1 = 0.0408 for 5339 Fo > 4sig(Fo) and 0.0690 for all 22226 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.64, deepest hole -1.40 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0690 REM R1_gt = 0.0408 REM wR_ref = 0.0897 REM GOOF = 1.069 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 22226 REM Reflections_gt = 5339 REM Parameters = n/a REM Hole = -1.40 REM Peak = 0.64 REM Flack = -0.007(6) ; _cod_data_source_file d0nj06229d2.cif _cod_data_source_block sample2 _cod_depositor_comments ; Adding full bibliography for 7060609.cif. 2024-09-02 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C31 H27 Cl5 O6 Pt2 S2' _cod_original_formula_weight 1127.08 _cod_original_formula_moiety '2(C15 H13 Cl O3 Pt S), C H Cl3' _cod_original_formula_units_Z 4 _cod_database_code 7060609 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C16(H16) 2.b Aromatic/amide H refined with riding coordinates: C10A(H10A), C9A(H9A), C3A(H3A), C2B(H2B), C2A(H2A), C9B(H9B), C10B(H10B), C5A(H5A), C3B(H3B), C6B(H6B), C5B(H5B), C7A(H7A), C7B(H7B), C6A(H6A) 2.c Idealised Me refined as rotating group: C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C14B(H14D, H14E,H14F) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, -y, z+1/2' 3 'x+1/2, -y+1/2, -z' 4 '-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_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_refinement_flags_posn Pt1A Pt 0.50199(3) 0.12645(2) 0.32589(2) 0.05732(12) Uani 1 d . . . Pt1B Pt 0.23478(3) 0.09961(2) 0.29537(2) 0.05736(12) Uani 1 d . . . S1A S 0.5415(2) 0.17003(17) 0.20414(18) 0.0702(7) Uani 1 d . . . Cl1A Cl 0.5295(2) -0.01261(16) 0.2922(2) 0.0831(8) Uani 1 d . . . S1B S 0.2232(2) -0.03475(17) 0.32961(18) 0.0736(8) Uani 1 d . . . O2B O 0.2368(6) 0.2227(4) 0.2636(3) 0.0626(17) Uani 1 d . . . C11B C 0.2362(7) 0.2860(6) 0.3135(6) 0.058(2) Uani 1 d . . . Cl1B Cl 0.2359(3) 0.06709(18) 0.16009(17) 0.0887(9) Uani 1 d . . . O2A O 0.4855(5) 0.2490(4) 0.3574(4) 0.0622(17) Uani 1 d . . . O1A O 0.4757(4) 0.0885(4) 0.4392(4) 0.0645(18) Uani 1 d . . . O1B O 0.2331(5) 0.1285(5) 0.4134(4) 0.0675(17) Uani 1 d . . . C12B C 0.2313(6) 0.2814(6) 0.3995(6) 0.054(2) Uani 1 d . . . C11A C 0.4820(6) 0.2766(6) 0.4315(5) 0.053(2) Uani 1 d . . . C1B C 0.2295(7) 0.2038(7) 0.4435(6) 0.059(2) Uani 1 d . . . C12A C 0.4761(6) 0.2267(6) 0.5013(5) 0.049(2) Uani 1 d . . . C10A C 0.4885(7) 0.3670(6) 0.4376(6) 0.063(2) Uani 1 d . . . H10A H 0.4952 0.3990 0.3905 0.076 Uiso 1 calc . . R C9A C 0.4851(8) 0.4061(7) 0.5087(6) 0.068(3) Uani 1 d . . . H9A H 0.4883 0.4651 0.5100 0.081 Uiso 1 calc . . R C8A C 0.4766(7) 0.3604(7) 0.5836(6) 0.061(3) Uani 1 d . . . C4A C 0.4615(7) 0.2237(9) 0.6525(6) 0.073(3) Uani 1 d . . . C3A C 0.4551(8) 0.1346(9) 0.6488(7) 0.080(3) Uani 1 d . . . H3A H 0.4464 0.1042 0.6967 0.096 Uiso 1 calc . . R C13A C 0.4723(6) 0.2710(7) 0.5775(6) 0.060(3) Uani 1 d . . . C2B C 0.2265(7) 0.2033(8) 0.5292(6) 0.070(3) Uani 1 d . . . H2B H 0.2253 0.1519 0.5569 0.084 Uiso 1 calc . . R C1A C 0.4706(6) 0.1361(6) 0.5022(6) 0.054(2) Uani 1 d . . . C2A C 0.4612(7) 0.0919(8) 0.5783(7) 0.071(3) Uani 1 d . . . H2A H 0.4593 0.0329 0.5786 0.086 Uiso 1 calc . . R C13B C 0.2278(7) 0.3603(7) 0.4435(6) 0.063(3) Uani 1 d . . . C9B C 0.2348(8) 0.4396(7) 0.3186(8) 0.084(3) Uani 1 d . . . H9B H 0.2369 0.4912 0.2911 0.101 Uiso 1 calc . . R C10B C 0.2369(9) 0.3665(7) 0.2753(7) 0.078(3) Uani 1 d . . . H10B H 0.2388 0.3692 0.2189 0.093 Uiso 1 calc . . R C5A C 0.4520(9) 0.2678(10) 0.7252(7) 0.085(4) Uani 1 d . . . H5A H 0.4424 0.2374 0.7730 0.101 Uiso 1 calc . . R O3A O 0.6454(5) 0.1931(6) 0.1942(5) 0.105(3) Uani 1 d . . . C3B C 0.2252(8) 0.2762(11) 0.5709(7) 0.087(4) Uani 1 d . . . H3B H 0.2237 0.2745 0.6273 0.104 Uiso 1 calc . . R C14A C 0.4646(10) 0.2567(7) 0.1773(7) 0.099(4) Uani 1 d . . . H14A H 0.3978 0.2370 0.1689 0.149 Uiso 1 calc . . GR H14B H 0.4891 0.2821 0.1283 0.149 Uiso 1 calc . . GR H14C H 0.4653 0.2979 0.2203 0.149 Uiso 1 calc . . GR C6B C 0.2200(13) 0.5107(11) 0.5331(11) 0.130(7) Uani 1 d . . . H6B H 0.2122 0.5608 0.5622 0.156 Uiso 1 calc . . R C5B C 0.2251(9) 0.4338(12) 0.5744(9) 0.102(5) Uani 1 d . . . H5B H 0.2279 0.4335 0.6309 0.122 Uiso 1 calc . . R C15A C 0.5096(12) 0.0975(8) 0.1264(6) 0.107(4) Uani 1 d . . . H15A H 0.5406 0.0437 0.1370 0.161 Uiso 1 calc . . GR H15B H 0.5322 0.1189 0.0750 0.161 Uiso 1 calc . . GR H15C H 0.4386 0.0904 0.1249 0.161 Uiso 1 calc . . GR C7A C 0.4704(8) 0.4005(9) 0.6589(7) 0.086(3) Uani 1 d . . . H7A H 0.4759 0.4592 0.6619 0.104 Uiso 1 calc . . R C4B C 0.2260(8) 0.3553(10) 0.5310(7) 0.087(4) Uani 1 d . . . Cl2 Cl 0.2181(4) 0.2576(3) 0.0209(3) 0.1428(19) Uani 1 d . . . Cl3 Cl 0.0334(3) 0.1691(3) 0.0406(2) 0.1250(14) Uani 1 d . . . Cl4 Cl 0.0552(4) 0.3381(3) 0.0999(2) 0.157(2) Uani 1 d . . . O3B O 0.1207(5) -0.0662(5) 0.3381(5) 0.090(2) Uani 1 d . . . C15B C 0.2867(9) -0.1050(7) 0.2602(9) 0.108(5) Uani 1 d . . . H15D H 0.2490 -0.1097 0.2108 0.162 Uiso 1 calc . . GR H15E H 0.2932 -0.1601 0.2846 0.162 Uiso 1 calc . . GR H15F H 0.3515 -0.0827 0.2483 0.162 Uiso 1 calc . . GR C8B C 0.2296(8) 0.4396(8) 0.4051(8) 0.079(3) Uani 1 d . . . C7B C 0.2262(10) 0.5133(8) 0.4507(10) 0.106(5) Uani 1 d . . . H7B H 0.2281 0.5656 0.4245 0.127 Uiso 1 calc . . R C16 C 0.1153(11) 0.2425(8) 0.0830(7) 0.102(4) Uani 1 d . . . H16 H 0.1384 0.2204 0.1354 0.123 Uiso 1 calc . . R C14B C 0.2890(11) -0.0502(8) 0.4194(8) 0.121(6) Uani 1 d . . . H14D H 0.3532 -0.0237 0.4152 0.181 Uiso 1 calc . . GR H14E H 0.2975 -0.1099 0.4287 0.181 Uiso 1 calc . . GR H14F H 0.2528 -0.0256 0.4638 0.181 Uiso 1 calc . . GR C6A C 0.4563(9) 0.3545(11) 0.7286(7) 0.097(5) Uani 1 d . . . H6A H 0.4497 0.3822 0.7782 0.116 Uiso 1 calc . . R 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 Pt1A 0.0508(2) 0.0431(2) 0.0780(2) -0.00469(17) 0.00703(19) -0.00396(18) Pt1B 0.0585(2) 0.0456(2) 0.0680(2) 0.00924(19) -0.01079(18) -0.00392(18) S1A 0.0742(17) 0.0582(16) 0.0781(17) -0.0170(15) 0.0216(14) -0.0144(12) Cl1A 0.0832(19) 0.0486(14) 0.118(2) -0.0177(16) 0.0049(17) 0.0034(12) S1B 0.0704(17) 0.0495(14) 0.1007(19) 0.0210(14) -0.0240(16) -0.0114(13) O2B 0.087(5) 0.044(4) 0.057(3) 0.003(3) -0.004(3) 0.003(4) C11B 0.057(6) 0.047(5) 0.072(6) 0.003(5) 0.004(5) -0.004(5) Cl1B 0.126(3) 0.0635(17) 0.0768(17) -0.0049(13) -0.0226(18) 0.0081(18) O2A 0.072(4) 0.042(4) 0.073(4) 0.005(3) 0.013(4) -0.003(3) O1A 0.060(4) 0.048(4) 0.086(5) 0.007(4) 0.005(3) 0.000(3) O1B 0.067(4) 0.072(5) 0.063(4) 0.023(4) -0.004(3) 0.009(4) C12B 0.028(4) 0.065(7) 0.068(6) -0.005(5) 0.008(4) -0.007(5) C11A 0.040(5) 0.061(6) 0.058(6) 0.000(5) 0.005(4) -0.001(5) C1B 0.033(5) 0.069(7) 0.076(7) 0.004(6) -0.002(5) 0.002(5) C12A 0.032(5) 0.051(6) 0.062(5) 0.006(5) 0.010(4) 0.000(4) C10A 0.062(6) 0.054(6) 0.073(6) 0.008(5) 0.013(5) 0.004(6) C9A 0.071(7) 0.046(5) 0.087(7) -0.004(6) 0.012(6) -0.007(6) C8A 0.045(6) 0.058(6) 0.080(7) -0.004(5) 0.003(4) 0.002(5) C4A 0.044(6) 0.105(10) 0.070(7) 0.014(7) 0.004(5) -0.008(6) C3A 0.060(6) 0.096(10) 0.085(8) 0.023(8) 0.004(5) 0.001(6) C13A 0.032(5) 0.078(8) 0.070(6) 0.004(6) 0.001(4) -0.003(5) C2B 0.039(5) 0.109(10) 0.062(6) -0.007(6) 0.002(5) -0.011(6) C1A 0.030(5) 0.051(6) 0.081(7) 0.021(6) 0.006(4) 0.002(4) C2A 0.052(6) 0.062(7) 0.101(8) 0.035(7) -0.007(5) -0.008(5) C13B 0.038(5) 0.072(7) 0.079(7) -0.020(6) 0.013(5) -0.012(5) C9B 0.084(8) 0.055(7) 0.115(10) 0.011(7) 0.009(8) -0.005(6) C10B 0.106(8) 0.050(6) 0.077(6) 0.007(5) 0.015(6) -0.004(7) C5A 0.080(8) 0.106(11) 0.067(8) 0.003(8) 0.007(6) -0.012(7) O3A 0.077(5) 0.119(7) 0.117(6) -0.028(6) 0.046(5) -0.037(5) C3B 0.039(6) 0.162(14) 0.060(7) 0.015(9) -0.005(5) -0.011(8) C14A 0.149(12) 0.067(8) 0.082(7) 0.005(7) 0.036(8) 0.011(8) C6B 0.130(15) 0.115(14) 0.145(15) -0.085(12) 0.032(11) -0.007(11) C5B 0.058(7) 0.146(14) 0.101(10) -0.042(10) 0.001(7) -0.007(9) C15A 0.157(12) 0.090(9) 0.074(7) -0.032(7) 0.017(8) -0.036(11) C7A 0.078(7) 0.098(9) 0.083(8) -0.022(8) -0.011(6) 0.010(7) C4B 0.048(6) 0.144(12) 0.070(7) -0.055(8) 0.012(5) -0.028(7) Cl2 0.216(5) 0.076(2) 0.136(3) -0.013(2) 0.073(3) -0.002(3) Cl3 0.140(4) 0.134(4) 0.101(3) 0.020(2) 0.001(2) 0.019(3) Cl4 0.252(6) 0.118(3) 0.100(2) 0.019(2) 0.041(3) 0.104(4) O3B 0.067(5) 0.073(5) 0.129(6) 0.006(5) -0.005(4) -0.022(4) C15B 0.077(8) 0.047(7) 0.201(14) -0.008(8) -0.022(8) 0.017(6) C8B 0.057(7) 0.071(8) 0.110(9) -0.025(7) 0.023(7) -0.014(6) C7B 0.087(10) 0.065(8) 0.167(14) -0.060(9) 0.043(10) -0.026(7) C16 0.159(13) 0.069(8) 0.079(8) 0.001(7) 0.017(8) 0.025(9) C14B 0.147(13) 0.077(9) 0.138(11) 0.060(9) -0.071(10) -0.040(9) C6A 0.092(9) 0.147(15) 0.052(7) 0.002(8) -0.008(5) -0.007(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Cl Cl 0.1484 0.1585 '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' S S 0.1246 0.1234 '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 S1A Pt1A Cl1A 92.27(11) . . ? O2A Pt1A S1A 87.80(19) . . ? O2A Pt1A Cl1A 176.9(2) . . ? O1A Pt1A S1A 176.0(2) . . ? O1A Pt1A Cl1A 88.2(2) . . ? O1A Pt1A O2A 91.6(3) . . ? S1B Pt1B Cl1B 91.96(11) . . ? O2B Pt1B S1B 176.7(2) . . ? O2B Pt1B Cl1B 87.87(18) . . ? O1B Pt1B S1B 88.2(2) . . ? O1B Pt1B O2B 91.9(3) . . ? O1B Pt1B Cl1B 179.7(2) . . ? O3A S1A Pt1A 114.6(4) . . ? O3A S1A C14A 109.9(6) . . ? O3A S1A C15A 108.2(6) . . ? C14A S1A Pt1A 109.3(4) . . ? C14A S1A C15A 100.2(6) . . ? C15A S1A Pt1A 113.7(4) . . ? O3B S1B Pt1B 114.6(3) . . ? O3B S1B C15B 107.2(5) . . ? O3B S1B C14B 110.4(6) . . ? C15B S1B Pt1B 113.3(4) . . ? C14B S1B Pt1B 108.5(4) . . ? C14B S1B C15B 102.2(7) . . ? C11B O2B Pt1B 125.4(6) . . ? O2B C11B C12B 126.5(9) . . ? O2B C11B C10B 114.2(8) . . ? C10B C11B C12B 119.3(9) . . ? C11A O2A Pt1A 124.7(6) . . ? C1A O1A Pt1A 126.2(6) . . ? C1B O1B Pt1B 125.8(6) . . ? C11B C12B C1B 123.6(9) . . ? C11B C12B C13B 117.3(9) . . ? C1B C12B C13B 119.1(9) . . ? O2A C11A C12A 126.0(9) . . ? O2A C11A C10A 113.5(8) . . ? C12A C11A C10A 120.5(9) . . ? O1B C1B C12B 126.6(9) . . ? O1B C1B C2B 112.4(10) . . ? C2B C1B C12B 121.0(11) . . ? C11A C12A C13A 116.6(8) . . ? C11A C12A C1A 125.1(9) . . ? C1A C12A C13A 118.3(8) . . ? C9A C10A C11A 121.6(9) . . ? C10A C9A C8A 121.9(10) . . ? C13A C8A C9A 116.3(9) . . ? C7A C8A C9A 122.8(10) . . ? C7A C8A C13A 120.8(11) . . ? C3A C4A C13A 118.8(11) . . ? C5A C4A C3A 122.0(11) . . ? C5A C4A C13A 119.1(12) . . ? C2A C3A C4A 122.1(11) . . ? C12A C13A C4A 119.9(10) . . ? C8A C13A C12A 123.0(9) . . ? C8A C13A C4A 117.1(10) . . ? C3B C2B C1B 120.6(12) . . ? O1A C1A C12A 125.0(8) . . ? O1A C1A C2A 115.1(9) . . ? C12A C1A C2A 119.8(10) . . ? C3A C2A C1A 121.0(11) . . ? C12B C13B C4B 117.1(11) . . ? C8B C13B C12B 122.9(9) . . ? C8B C13B C4B 120.0(11) . . ? C10B C9B C8B 121.7(11) . . ? C9B C10B C11B 121.9(10) . . ? C6A C5A C4A 122.0(12) . . ? C2B C3B C4B 121.4(10) . . ? C7B C6B C5B 120.7(14) . . ? C6B C5B C4B 120.7(14) . . ? C6A C7A C8A 120.9(13) . . ? C3B C4B C13B 120.9(11) . . ? C3B C4B C5B 122.3(12) . . ? C5B C4B C13B 116.9(15) . . ? C13B C8B C9B 116.9(10) . . ? C7B C8B C13B 120.3(12) . . ? C7B C8B C9B 122.9(13) . . ? C6B C7B C8B 121.2(15) . . ? Cl2 C16 Cl3 110.9(7) . . ? Cl4 C16 Cl2 110.2(7) . . ? Cl4 C16 Cl3 110.3(9) . . ? C5A C6A C7A 120.0(13) . . ? 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 Pt1A S1A 2.184(3) . ? Pt1A Cl1A 2.291(3) . ? Pt1A O2A 2.012(6) . ? Pt1A O1A 1.991(6) . ? Pt1B S1B 2.197(3) . ? Pt1B O2B 2.009(6) . ? Pt1B Cl1B 2.285(3) . ? Pt1B O1B 1.997(6) . ? S1A O3A 1.451(7) . ? S1A C14A 1.767(12) . ? S1A C15A 1.769(11) . ? S1B O3B 1.469(7) . ? S1B C15B 1.805(12) . ? S1B C14B 1.740(11) . ? O2B C11B 1.292(11) . ? C11B C12B 1.419(13) . ? C11B C10B 1.416(14) . ? O2A C11A 1.296(10) . ? O1A C1A 1.282(11) . ? O1B C1B 1.287(12) . ? C12B C1B 1.421(14) . ? C12B C13B 1.440(14) . ? C11A C12A 1.394(12) . ? C11A C10A 1.430(13) . ? C1B C2B 1.411(13) . ? C12A C13A 1.436(13) . ? C12A C1A 1.430(12) . ? C10A C9A 1.324(13) . ? C9A C8A 1.433(14) . ? C8A C13A 1.414(14) . ? C8A C7A 1.394(14) . ? C4A C3A 1.409(16) . ? C4A C13A 1.449(14) . ? C4A C5A 1.390(16) . ? C3A C2A 1.344(15) . ? C2B C3B 1.337(18) . ? C1A C2A 1.439(13) . ? C13B C4B 1.443(15) . ? C13B C8B 1.401(16) . ? C9B C10B 1.356(15) . ? C9B C8B 1.426(15) . ? C5A C6A 1.369(17) . ? C3B C4B 1.408(18) . ? C6B C5B 1.39(2) . ? C6B C7B 1.360(18) . ? C5B C4B 1.429(19) . ? C7A C6A 1.370(16) . ? Cl2 C16 1.734(14) . ? Cl3 C16 1.742(14) . ? Cl4 C16 1.733(12) . ? C8B C7B 1.383(15) . ?