#------------------------------------------------------------------------------ #$Date: 2021-09-03 02:04:29 +0300 (Fri, 03 Sep 2021) $ #$Revision: 268373 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708168.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_7708168 loop_ _publ_author_name 'Zhu, Yun' 'Ehnbom, Andreas' 'Fiedler, Tobias' 'Shu, Yi' 'Bhuvanesh, Nattamai' 'Hall, Michael B.' 'Gladysz, John A.' _publ_section_title ; Platinum(ii) alkyl complexes of chelating dibridgehead diphosphines P((CH2)n)3P (n = 14, 18, 22); facile cis/trans isomerizations interconverting gyroscope and parachute like adducts ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02321G _journal_year 2021 _chemical_formula_moiety 'C43 H87 Cl P2 Pt' _chemical_formula_sum 'C43 H87 Cl P2 Pt' _chemical_formula_weight 896.60 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-09-01 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2021-08-20 deposited with the CCDC. 2021-08-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.909(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.2658(9) _cell_length_b 13.6513(8) _cell_length_c 19.9653(11) _cell_measurement_reflns_used 9483 _cell_measurement_temperature 110.0 _cell_measurement_theta_max 27.476 _cell_measurement_theta_min 2.836 _cell_volume 4432.7(4) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection 'Bruker APEX3 (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 110.0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker QUEST PHOTON-II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_unetI/netI 0.0193 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 173120 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.496 _diffrn_reflns_theta_min 1.948 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.325 _exptl_absorpt_correction_T_max 0.2616 _exptl_absorpt_correction_T_min 0.0906 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1310 before and 0.0653 after correction. The Ratio of minimum to maximum transmission is 0.3463. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.344 _exptl_crystal_description block _exptl_crystal_F_000 1880 _exptl_crystal_size_max 0.493 _exptl_crystal_size_mid 0.475 _exptl_crystal_size_min 0.292 _refine_diff_density_max 0.683 _refine_diff_density_min -0.795 _refine_diff_density_rms 0.068 _refine_ls_extinction_coef 0.00051(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 459 _refine_ls_number_reflns 10146 _refine_ls_number_restraints 123 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0226 _refine_ls_R_factor_gt 0.0183 _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^)+(0.0129P)^2^+4.2853P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0387 _refine_ls_wR_factor_ref 0.0402 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9307 _reflns_number_total 10146 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02321g3.cif _cod_data_source_block cis14ptmecl _cod_database_code 7708168 _shelx_shelxl_version_number 2018/3 _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_max 0.444 _shelx_estimated_absorpt_t_min 0.291 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances Pt1-Cl1 \\sim Pt1-Cl1A with sigma of 0.02 Pt1-C1A \\sim Pt1-C1 with sigma of 0.02 C39A-C38 \\sim C39-C38 \\sim C40-C41 \\sim C40A-C41 with sigma of 0.01 C39-C40 \\sim C40A-C39A with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C41 \\sim C40 \\sim C38 \\sim C39 \\sim C39A \\sim C40A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Pt1 \\sim Cl1 \\sim C1 \\sim Cl1A \\sim C1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C1) = Uanis(C1A) 4. Rigid body (RIGU) restrains C41, C40, C38, C39, C39A, C40A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 Pt1, Cl1, C1, Cl1A, C1A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Others Sof(Cl1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1) Sof(Cl1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1) Sof(H41C)=Sof(H41D)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)= Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(2) Sof(H41A)=Sof(H41B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H38A)=Sof(H38B)=Sof(C39)= Sof(H39A)=Sof(H39B)=FVAR(2) 6.a Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C43(H43A,H43B), C2(H2A,H2B), C30(H30A,H30B), C13(H13A,H13B), C29(H29A,H29B), C12(H12A,H12B), C16(H16A,H16B), C15(H15A,H15B), C42(H42A,H42B), C31(H31A,H31B), C27(H27A,H27B), C32(H32A,H32B), C11(H11A,H11B), C33(H33A, H33B), C17(H17A,H17B), C28(H28A,H28B), C3(H3A,H3B), C25(H25A,H25B), C26(H26A, H26B), C9(H9A,H9B), C34(H34A,H34B), C6(H6A,H6B), C41(H41A,H41B), C41(H41C, H41D), C18(H18A,H18B), C7(H7A,H7B), C10(H10A,H10B), C4(H4A,H4B), C24(H24A, H24B), C5(H5A,H5B), C8(H8A,H8B), C36(H36A,H36B), C23(H23A,H23B), C35(H35A, H35B), C19(H19A,H19B), C21(H21A,H21B), C40(H40A,H40B), C38(H38A,H38B), C38(H38C,H38D), C20(H20A,H20B), C22(H22A,H22B), C39(H39A,H39B), C37(H37A,H37B), C39A(H39C,H39D), C40A(H40C,H40D) 6.b Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC) ; _shelx_res_file ; TITL cis14ptmecl_a.res in P2(1)/n cis14ptmecl.res created by SHELXL-2018/3 at 15:55:56 on 01-Sep-2020 REM Old TITL cis14PtMeCl in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.072, Rweak 0.004, Alpha 0.029 REM 1.010 for 406 systematic absences, Orientation as input REM Formula found by SHELXT: C46 P3 Pt CELL 0.71073 16.2658 13.6513 19.9653 90 90.909 90 ZERR 4 0.0009 0.0008 0.0011 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl P Pt UNIT 172 348 4 8 4 SADI Pt1 Cl1 Pt1 Cl1A SADI Pt1 C1A Pt1 C1 SIMU 0.01 0.02 2 C41 C40 C38 C39 C39A C40A RIGU 0.01 0.01 C41 C40 C38 C39 C39A C40A SADI 0.01 C39A C38 C39 C38 C40 C41 C40A C41 SADI 0.01 C39 C40 C40A C39A RIGU 0.01 0.01 Pt1 Cl1 C1 Cl1A C1A SIMU 0.01 0.02 2 Pt1 Cl1 C1 Cl1A C1A EADP C1 C1A L.S. 8 PLAN 22 SIZE 0.292 0.475 0.493 TEMP -163.15 CONF acta list 4 fmap 2 53 MORE -1 BOND $H wpdb -1 HTAB OMIT 2 0 0 OMIT 3 0 1 OMIT 0 1 2 REM REM REM WGHT 0.012900 4.285300 EXTI 0.000512 FVAR 0.08083 0.89302 0.87839 PT1 5 0.651776 0.639118 0.630874 11.00000 0.01032 0.01301 = 0.01030 0.00126 0.00201 0.00066 P1 4 0.681102 0.754019 0.551822 11.00000 0.01156 0.01392 = 0.01093 0.00201 0.00258 0.00100 P2 4 0.623340 0.517565 0.706233 11.00000 0.01236 0.01378 = 0.01150 0.00152 0.00377 0.00098 PART 1 CL1 3 0.764891 0.688703 0.701867 21.00000 0.02738 0.01950 = 0.01791 0.00359 -0.00917 -0.00659 C1 1 0.550968 0.598725 0.572277 21.00000 0.02151 0.02985 = 0.01946 0.00931 -0.00337 -0.00540 AFIX 137 H1A 2 0.546624 0.642177 0.533309 21.00000 -1.50000 H1B 2 0.500899 0.603948 0.598705 21.00000 -1.50000 H1C 2 0.557743 0.530963 0.557127 21.00000 -1.50000 AFIX 0 PART 0 C14 1 0.774954 0.425224 0.688612 11.00000 0.01546 0.01944 = 0.02029 -0.00041 0.00080 0.00298 AFIX 23 H14A 2 0.751285 0.367218 0.665634 11.00000 -1.20000 H14B 2 0.781990 0.477432 0.654768 11.00000 -1.20000 AFIX 0 C43 1 0.568298 0.560548 0.779348 11.00000 0.02018 0.01852 = 0.01348 0.00011 0.00430 0.00366 AFIX 23 H43A 2 0.556260 0.503836 0.808500 11.00000 -1.20000 H43B 2 0.604272 0.605879 0.805098 11.00000 -1.20000 AFIX 0 C2 1 0.770587 0.830462 0.570187 11.00000 0.01573 0.01772 = 0.01476 0.00161 0.00354 -0.00173 AFIX 23 H2A 2 0.756723 0.874420 0.607795 11.00000 -1.20000 H2B 2 0.815741 0.787226 0.585998 11.00000 -1.20000 AFIX 0 C30 1 0.596566 0.839858 0.536029 11.00000 0.01482 0.01858 = 0.01426 0.00243 0.00200 0.00223 AFIX 23 H30A 2 0.616202 0.894775 0.508123 11.00000 -1.20000 H30B 2 0.551789 0.806112 0.511039 11.00000 -1.20000 AFIX 0 C13 1 0.858586 0.398501 0.718732 11.00000 0.01571 0.02298 = 0.02356 0.00602 0.00085 0.00172 AFIX 23 H13A 2 0.851114 0.345772 0.752130 11.00000 -1.20000 H13B 2 0.881162 0.456310 0.742650 11.00000 -1.20000 AFIX 0 C29 1 0.562357 0.415610 0.672907 11.00000 0.01689 0.01746 = 0.01469 0.00069 0.00437 -0.00073 AFIX 23 H29A 2 0.509582 0.442497 0.655714 11.00000 -1.20000 H29B 2 0.591729 0.388239 0.634095 11.00000 -1.20000 AFIX 0 C12 1 0.920973 0.364448 0.667260 11.00000 0.01742 0.02599 = 0.03379 0.00011 0.00095 0.00558 AFIX 23 H12A 2 0.899394 0.304650 0.645116 11.00000 -1.20000 H12B 2 0.972469 0.346256 0.691256 11.00000 -1.20000 AFIX 0 C16 1 0.703449 0.695775 0.471678 11.00000 0.01634 0.01920 = 0.01300 0.00127 0.00240 -0.00052 AFIX 23 H16A 2 0.653932 0.661236 0.454484 11.00000 -1.20000 H16B 2 0.718892 0.746202 0.438535 11.00000 -1.20000 AFIX 0 C15 1 0.715537 0.460540 0.741923 11.00000 0.01563 0.01781 = 0.01658 0.00463 0.00148 0.00047 AFIX 23 H15A 2 0.744122 0.508382 0.771387 11.00000 -1.20000 H15B 2 0.699209 0.404128 0.769892 11.00000 -1.20000 AFIX 0 C42 1 0.487976 0.612807 0.761908 11.00000 0.02224 0.03202 = 0.01548 -0.00031 0.00578 0.00814 AFIX 23 H42A 2 0.454418 0.570825 0.731682 11.00000 -1.20000 H42B 2 0.500177 0.674382 0.737829 11.00000 -1.20000 AFIX 0 C31 1 0.563443 0.880011 0.601940 11.00000 0.01908 0.01954 = 0.01452 -0.00078 0.00146 0.00422 AFIX 23 H31A 2 0.558853 0.825354 0.634256 11.00000 -1.20000 H31B 2 0.603569 0.927549 0.620730 11.00000 -1.20000 AFIX 0 C27 1 0.497476 0.247178 0.684254 11.00000 0.02045 0.02121 = 0.02251 0.00179 0.00556 -0.00577 AFIX 23 H27A 2 0.489007 0.193339 0.716641 11.00000 -1.20000 H27B 2 0.442550 0.270963 0.669673 11.00000 -1.20000 AFIX 0 C32 1 0.480307 0.929904 0.594975 11.00000 0.01721 0.01897 = 0.01710 0.00000 0.00275 0.00077 AFIX 23 H32A 2 0.440768 0.884339 0.573234 11.00000 -1.20000 H32B 2 0.485516 0.988151 0.565809 11.00000 -1.20000 AFIX 0 C11 1 0.941559 0.439416 0.613173 11.00000 0.01667 0.03155 = 0.02368 -0.00517 0.00488 0.00171 AFIX 23 H11A 2 0.980656 0.409232 0.581764 11.00000 -1.20000 H11B 2 0.890659 0.455000 0.587495 11.00000 -1.20000 AFIX 0 C33 1 0.447192 0.961402 0.662693 11.00000 0.01848 0.02072 = 0.01925 -0.00313 0.00350 0.00106 AFIX 23 H33A 2 0.487627 1.005938 0.684349 11.00000 -1.20000 H33B 2 0.442375 0.902700 0.691482 11.00000 -1.20000 AFIX 0 C17 1 0.774388 0.622495 0.481353 11.00000 0.01711 0.02112 = 0.02021 -0.00311 0.00159 0.00182 AFIX 23 H17A 2 0.823556 0.658935 0.497280 11.00000 -1.20000 H17B 2 0.759294 0.575923 0.517124 11.00000 -1.20000 AFIX 0 C28 1 0.542761 0.330921 0.720274 11.00000 0.02335 0.01901 = 0.01712 0.00091 0.00859 -0.00349 AFIX 23 H28A 2 0.508361 0.355526 0.757119 11.00000 -1.20000 H28B 2 0.594631 0.305577 0.740261 11.00000 -1.20000 AFIX 0 C3 1 0.803130 0.893410 0.513356 11.00000 0.01867 0.02158 = 0.01909 0.00475 0.00424 -0.00160 AFIX 23 H3A 2 0.758299 0.936035 0.496174 11.00000 -1.20000 H3B 2 0.820329 0.850247 0.476275 11.00000 -1.20000 AFIX 0 C25 1 0.628110 0.168562 0.638436 11.00000 0.02366 0.02135 = 0.01679 -0.00011 0.00188 -0.00028 AFIX 23 H25A 2 0.624725 0.116079 0.672502 11.00000 -1.20000 H25B 2 0.660681 0.222785 0.658356 11.00000 -1.20000 AFIX 0 C26 1 0.541386 0.205953 0.623361 11.00000 0.02083 0.01884 = 0.01737 0.00034 0.00059 -0.00801 AFIX 23 H26A 2 0.508190 0.151497 0.604463 11.00000 -1.20000 H26B 2 0.544380 0.257737 0.588772 11.00000 -1.20000 AFIX 0 C9 1 0.996901 0.607446 0.583989 11.00000 0.01789 0.03090 = 0.01946 0.00000 0.00233 0.00048 AFIX 23 H9A 2 1.031517 0.574756 0.550319 11.00000 -1.20000 H9B 2 0.944463 0.625930 0.561530 11.00000 -1.20000 AFIX 0 C34 1 0.363754 1.012967 0.659455 11.00000 0.02248 0.02349 = 0.02769 -0.00368 0.00817 0.00480 AFIX 23 H34A 2 0.369907 1.075110 0.634470 11.00000 -1.20000 H34B 2 0.347359 1.029723 0.705602 11.00000 -1.20000 AFIX 0 C6 1 0.986538 0.825070 0.520014 11.00000 0.01939 0.02706 = 0.01779 -0.00142 0.00490 -0.00426 AFIX 23 H6A 2 1.004242 0.858022 0.478492 11.00000 -1.20000 H6B 2 0.944240 0.776012 0.507367 11.00000 -1.20000 AFIX 0 C41 1 0.438995 0.636270 0.824519 11.00000 0.02235 0.03445 = 0.01435 0.00074 0.00654 0.01002 PART 1 AFIX 23 H41A 2 0.477137 0.661574 0.859566 31.00000 -1.20000 H41B 2 0.414446 0.574956 0.841560 31.00000 -1.20000 AFIX 23 PART 2 H41C 2 0.459278 0.698300 0.844450 -31.00000 -1.20000 H41D 2 0.447210 0.583533 0.857998 -31.00000 -1.20000 AFIX 0 PART 0 C18 1 0.797701 0.563730 0.419429 11.00000 0.02160 0.01960 = 0.02425 -0.00146 0.01097 -0.00160 AFIX 23 H18A 2 0.819319 0.609610 0.385583 11.00000 -1.20000 H18B 2 0.842798 0.518306 0.432037 11.00000 -1.20000 AFIX 0 C7 1 1.060410 0.772031 0.551582 11.00000 0.01816 0.03435 = 0.02553 0.00135 0.00398 -0.00439 AFIX 23 H7A 2 1.089122 0.735850 0.515901 11.00000 -1.20000 H7B 2 1.099094 0.821774 0.569660 11.00000 -1.20000 AFIX 0 C10 1 0.978698 0.534731 0.639538 11.00000 0.01958 0.02999 = 0.01989 -0.00212 0.00366 0.00032 AFIX 23 H10A 2 0.940109 0.565083 0.671286 11.00000 -1.20000 H10B 2 1.030327 0.519852 0.664423 11.00000 -1.20000 AFIX 0 C4 1 0.875866 0.957254 0.535228 11.00000 0.02227 0.02097 = 0.02923 0.00185 0.00819 -0.00595 AFIX 23 H4A 2 0.895480 0.993948 0.495808 11.00000 -1.20000 H4B 2 0.856523 1.005741 0.568315 11.00000 -1.20000 AFIX 0 C24 1 0.674382 0.128552 0.577989 11.00000 0.02890 0.01598 = 0.02473 -0.00167 0.00607 -0.00180 AFIX 23 H24A 2 0.633734 0.101840 0.545389 11.00000 -1.20000 H24B 2 0.709692 0.073582 0.593235 11.00000 -1.20000 AFIX 0 C5 1 0.948081 0.900939 0.565983 11.00000 0.01938 0.02862 = 0.01947 -0.00316 0.00531 -0.00928 AFIX 23 H5A 2 0.929154 0.867360 0.606896 11.00000 -1.20000 H5B 2 0.991082 0.948469 0.579791 11.00000 -1.20000 AFIX 0 C8 1 1.040233 0.700165 0.607641 11.00000 0.02184 0.03397 = 0.02210 -0.00017 -0.00126 -0.00211 AFIX 23 H8A 2 1.091981 0.681598 0.631127 11.00000 -1.20000 H8B 2 1.004964 0.733762 0.640436 11.00000 -1.20000 AFIX 0 C36 1 0.279766 0.852093 0.656415 11.00000 0.01940 0.03618 = 0.01999 -0.00757 0.00404 -0.00299 AFIX 23 H36A 2 0.237935 0.817750 0.628557 11.00000 -1.20000 H36B 2 0.331387 0.813886 0.654236 11.00000 -1.20000 AFIX 0 C23 1 0.728168 0.203529 0.541973 11.00000 0.02672 0.02314 = 0.02512 -0.00268 0.00661 -0.00184 AFIX 23 H23A 2 0.767612 0.231795 0.574930 11.00000 -1.20000 H23B 2 0.760448 0.168784 0.507707 11.00000 -1.20000 AFIX 0 C35 1 0.294669 0.953068 0.626294 11.00000 0.01914 0.03697 = 0.02042 -0.00290 0.00362 0.00613 AFIX 23 H35A 2 0.243026 0.991184 0.628751 11.00000 -1.20000 H35B 2 0.307470 0.944763 0.578316 11.00000 -1.20000 AFIX 0 C19 1 0.728334 0.504459 0.387129 11.00000 0.02957 0.02258 = 0.01894 -0.00163 0.00504 -0.00092 AFIX 23 H19A 2 0.751511 0.464707 0.350502 11.00000 -1.20000 H19B 2 0.688229 0.550570 0.366677 11.00000 -1.20000 AFIX 0 C21 1 0.735027 0.359144 0.469574 11.00000 0.02097 0.02111 = 0.02306 -0.00139 0.00883 -0.00115 AFIX 23 H21A 2 0.773869 0.391735 0.501077 11.00000 -1.20000 H21B 2 0.767567 0.323052 0.436125 11.00000 -1.20000 AFIX 0 PART 1 C40 1 0.370030 0.711800 0.812598 31.00000 0.01885 0.02219 = 0.01773 -0.00422 0.00708 0.00057 AFIX 23 H40A 2 0.343152 0.725501 0.855743 31.00000 -1.20000 H40B 2 0.394735 0.773717 0.796748 31.00000 -1.20000 AFIX 0 PART 0 C38 1 0.233054 0.751493 0.756571 11.00000 0.02208 0.04463 = 0.02366 0.00137 0.00451 0.00637 PART 1 AFIX 23 H38A 2 0.189602 0.721375 0.728048 31.00000 -1.20000 H38B 2 0.210063 0.759744 0.801839 31.00000 -1.20000 AFIX 23 PART 2 H38C 2 0.207859 0.705953 0.723565 -31.00000 -1.20000 H38D 2 0.202180 0.752042 0.798905 -31.00000 -1.20000 AFIX 0 PART 0 C20 1 0.682397 0.436266 0.434112 11.00000 0.01949 0.02436 = 0.02811 -0.00130 0.00474 -0.00223 AFIX 23 H20A 2 0.655201 0.476598 0.468509 11.00000 -1.20000 H20B 2 0.638667 0.402400 0.407981 11.00000 -1.20000 AFIX 0 C22 1 0.681548 0.286989 0.508047 11.00000 0.02401 0.02197 = 0.02422 -0.00193 0.00770 -0.00344 AFIX 23 H22A 2 0.651304 0.323651 0.542633 11.00000 -1.20000 H22B 2 0.640338 0.258667 0.476581 11.00000 -1.20000 AFIX 0 PART 1 C39 1 0.305037 0.678706 0.761966 31.00000 0.01953 0.02069 = 0.02205 -0.00051 0.00457 -0.00485 AFIX 23 H39A 2 0.283788 0.613749 0.775348 31.00000 -1.20000 H39B 2 0.330490 0.671636 0.717512 31.00000 -1.20000 AFIX 0 PART 0 C37 1 0.251134 0.853103 0.728676 11.00000 0.02114 0.03968 = 0.02266 -0.00619 0.00660 0.00281 AFIX 23 H37A 2 0.200784 0.893556 0.731402 11.00000 -1.20000 H37B 2 0.294073 0.884480 0.757070 11.00000 -1.20000 AFIX 0 PART 2 CL1A 3 0.542624 0.593084 0.557560 -21.00000 0.01828 0.02952 = 0.02107 0.00746 0.00117 -0.00598 C1A 1 0.740990 0.688145 0.698102 -21.00000 0.02151 0.02985 = 0.01946 0.00931 -0.00337 -0.00540 AFIX 137 H1AA 2 0.753394 0.757060 0.688942 -21.00000 -1.50000 H1AB 2 0.790979 0.648866 0.693284 -21.00000 -1.50000 H1AC 2 0.720791 0.681695 0.743875 -21.00000 -1.50000 AFIX 0 C39A 1 0.328572 0.738291 0.766350 -31.00000 0.02118 0.02675 = 0.01457 -0.00580 0.00371 0.00247 AFIX 23 H39C 2 0.355045 0.732930 0.722192 -31.00000 -1.20000 H39D 2 0.352019 0.795822 0.790033 -31.00000 -1.20000 AFIX 0 C40A 1 0.344683 0.646166 0.806940 -31.00000 0.02144 0.02675 = 0.01425 -0.00482 0.00912 0.00508 AFIX 23 H40C 2 0.326210 0.588197 0.780986 -31.00000 -1.20000 H40D 2 0.312909 0.648629 0.848790 -31.00000 -1.20000 AFIX 0 HKLF 4 REM cis14ptmecl_a.res in P2(1)/n REM wR2 = 0.040180, GooF = S = 1.05625, Restrained GooF = 1.05348 for all data REM R1 = 0.018326 for 9307 Fo > 4sig(Fo) and 0.022551 for all 10146 data REM 459 parameters refined using 123 restraints END WGHT 0.0129 4.2853 REM Instructions for potential hydrogen bonds HTAB C16 Cl1A REM Highest difference peak 0.683, deepest hole -0.795, 1-sigma level 0.068 Q1 1 0.6930 0.6394 0.5830 11.00000 0.05 0.68 Q2 1 0.6239 0.6418 0.5952 11.00000 0.05 0.64 Q3 1 0.6781 0.6365 0.6665 11.00000 0.05 0.60 Q4 1 0.6812 0.6999 0.5810 11.00000 0.05 0.59 Q5 1 0.5989 0.6384 0.6484 11.00000 0.05 0.53 Q6 1 0.6127 0.6400 0.6834 11.00000 0.05 0.53 Q7 1 0.6184 0.5736 0.6798 11.00000 0.05 0.49 Q8 1 0.7206 0.6280 0.6194 11.00000 0.05 0.44 Q9 1 0.6175 0.6956 0.6784 11.00000 0.05 0.43 Q10 1 0.6676 0.6997 0.6404 11.00000 0.05 0.42 Q11 1 0.7134 0.6717 0.6243 11.00000 0.05 0.40 Q12 1 0.2672 0.7981 0.7541 11.00000 0.05 0.37 Q13 1 0.6934 0.5642 0.6028 11.00000 0.05 0.37 Q14 1 0.6750 0.2125 0.5165 11.00000 0.05 0.35 Q15 1 0.5849 0.4617 0.6946 11.00000 0.05 0.34 Q16 1 0.8188 0.4112 0.6990 11.00000 0.05 0.33 Q17 1 0.6342 0.5737 0.6236 11.00000 0.05 0.32 Q18 1 0.7239 0.8052 0.5615 11.00000 0.05 0.32 Q19 1 0.5980 0.5406 0.7506 11.00000 0.05 0.32 Q20 1 0.5550 0.3774 0.6985 11.00000 0.05 0.31 Q21 1 0.3233 0.6356 0.8024 11.00000 0.05 0.31 Q22 1 0.7615 0.5361 0.4077 11.00000 0.05 0.30 ; _shelx_res_checksum 15567 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.65178(2) 0.63912(2) 0.63087(2) 0.01119(3) Uani 1 1 d D . . . . P1 P 0.68110(3) 0.75402(3) 0.55182(2) 0.01211(9) Uani 1 1 d . . . . . P2 P 0.62334(3) 0.51756(3) 0.70623(2) 0.01251(9) Uani 1 1 d . . . . . Cl1 Cl 0.76489(4) 0.68870(6) 0.70187(4) 0.0217(2) Uani 0.893(3) 1 d D U P A 1 C1 C 0.5510(6) 0.5987(9) 0.5723(4) 0.0236(15) Uani 0.893(3) 1 d D U P A 1 H1A H 0.546624 0.642177 0.533309 0.035 Uiso 0.893(3) 1 calc R U P A 1 H1B H 0.500899 0.603948 0.598705 0.035 Uiso 0.893(3) 1 calc R U P A 1 H1C H 0.557743 0.530963 0.557127 0.035 Uiso 0.893(3) 1 calc R U P A 1 C14 C 0.77495(12) 0.42522(15) 0.68861(10) 0.0184(4) Uani 1 1 d . . . . . H14A H 0.751285 0.367218 0.665634 0.022 Uiso 1 1 calc R U . . . H14B H 0.781990 0.477432 0.654768 0.022 Uiso 1 1 calc R U . . . C43 C 0.56830(12) 0.56055(14) 0.77935(9) 0.0174(4) Uani 1 1 d . . . . . H43A H 0.556260 0.503836 0.808500 0.021 Uiso 1 1 calc R U . . . H43B H 0.604272 0.605879 0.805098 0.021 Uiso 1 1 calc R U . . . C2 C 0.77059(12) 0.83046(14) 0.57019(9) 0.0160(4) Uani 1 1 d . . . . . H2A H 0.756723 0.874420 0.607795 0.019 Uiso 1 1 calc R U . . . H2B H 0.815741 0.787226 0.585998 0.019 Uiso 1 1 calc R U . . . C30 C 0.59657(12) 0.83986(14) 0.53603(9) 0.0159(4) Uani 1 1 d . . . . . H30A H 0.616202 0.894775 0.508123 0.019 Uiso 1 1 calc R U . . . H30B H 0.551789 0.806112 0.511039 0.019 Uiso 1 1 calc R U . . . C13 C 0.85859(12) 0.39850(15) 0.71873(10) 0.0207(4) Uani 1 1 d . . . . . H13A H 0.851114 0.345772 0.752130 0.025 Uiso 1 1 calc R U . . . H13B H 0.881162 0.456310 0.742650 0.025 Uiso 1 1 calc R U . . . C29 C 0.56236(12) 0.41561(14) 0.67291(9) 0.0163(4) Uani 1 1 d . . . . . H29A H 0.509582 0.442497 0.655714 0.020 Uiso 1 1 calc R U . . . H29B H 0.591729 0.388239 0.634095 0.020 Uiso 1 1 calc R U . . . C12 C 0.92097(13) 0.36445(16) 0.66726(11) 0.0257(5) Uani 1 1 d . . . . . H12A H 0.899394 0.304650 0.645116 0.031 Uiso 1 1 calc R U . . . H12B H 0.972469 0.346256 0.691256 0.031 Uiso 1 1 calc R U . . . C16 C 0.70345(12) 0.69578(14) 0.47168(9) 0.0162(4) Uani 1 1 d . . . . . H16A H 0.653932 0.661236 0.454484 0.019 Uiso 1 1 calc R U . . . H16B H 0.718892 0.746202 0.438535 0.019 Uiso 1 1 calc R U . . . C15 C 0.71554(12) 0.46054(14) 0.74192(9) 0.0167(4) Uani 1 1 d . . . . . H15A H 0.744122 0.508382 0.771387 0.020 Uiso 1 1 calc R U . . . H15B H 0.699209 0.404128 0.769892 0.020 Uiso 1 1 calc R U . . . C42 C 0.48798(13) 0.61281(16) 0.76191(10) 0.0232(4) Uani 1 1 d . . . . . H42A H 0.454418 0.570825 0.731682 0.028 Uiso 1 1 calc R U . . . H42B H 0.500177 0.674382 0.737829 0.028 Uiso 1 1 calc R U . . . C31 C 0.56344(12) 0.88001(14) 0.60194(10) 0.0177(4) Uani 1 1 d . . . . . H31A H 0.558853 0.825354 0.634256 0.021 Uiso 1 1 calc R U . . . H31B H 0.603569 0.927549 0.620730 0.021 Uiso 1 1 calc R U . . . C27 C 0.49748(13) 0.24718(15) 0.68425(10) 0.0213(4) Uani 1 1 d . . . . . H27A H 0.489007 0.193339 0.716641 0.026 Uiso 1 1 calc R U . . . H27B H 0.442550 0.270963 0.669673 0.026 Uiso 1 1 calc R U . . . C32 C 0.48031(12) 0.92990(14) 0.59498(10) 0.0177(4) Uani 1 1 d . . . . . H32A H 0.440768 0.884339 0.573234 0.021 Uiso 1 1 calc R U . . . H32B H 0.485516 0.988151 0.565809 0.021 Uiso 1 1 calc R U . . . C11 C 0.94156(13) 0.43942(16) 0.61317(11) 0.0239(4) Uani 1 1 d . . . . . H11A H 0.980656 0.409232 0.581764 0.029 Uiso 1 1 calc R U . . . H11B H 0.890659 0.455000 0.587495 0.029 Uiso 1 1 calc R U . . . C33 C 0.44719(12) 0.96140(15) 0.66269(10) 0.0195(4) Uani 1 1 d . . . . . H33A H 0.487627 1.005938 0.684349 0.023 Uiso 1 1 calc R U . . . H33B H 0.442375 0.902700 0.691482 0.023 Uiso 1 1 calc R U . . . C17 C 0.77439(12) 0.62250(14) 0.48135(10) 0.0195(4) Uani 1 1 d . . . . . H17A H 0.823556 0.658935 0.497280 0.023 Uiso 1 1 calc R U . . . H17B H 0.759294 0.575923 0.517124 0.023 Uiso 1 1 calc R U . . . C28 C 0.54276(13) 0.33092(14) 0.72027(10) 0.0197(4) Uani 1 1 d . . . . . H28A H 0.508361 0.355526 0.757119 0.024 Uiso 1 1 calc R U . . . H28B H 0.594631 0.305577 0.740261 0.024 Uiso 1 1 calc R U . . . C3 C 0.80313(13) 0.89341(15) 0.51336(10) 0.0197(4) Uani 1 1 d . . . . . H3A H 0.758299 0.936035 0.496174 0.024 Uiso 1 1 calc R U . . . H3B H 0.820329 0.850247 0.476275 0.024 Uiso 1 1 calc R U . . . C25 C 0.62811(13) 0.16856(15) 0.63844(10) 0.0206(4) Uani 1 1 d . . . . . H25A H 0.624725 0.116079 0.672502 0.025 Uiso 1 1 calc R U . . . H25B H 0.660681 0.222785 0.658356 0.025 Uiso 1 1 calc R U . . . C26 C 0.54139(12) 0.20595(15) 0.62336(10) 0.0190(4) Uani 1 1 d . . . . . H26A H 0.508190 0.151497 0.604463 0.023 Uiso 1 1 calc R U . . . H26B H 0.544380 0.257737 0.588772 0.023 Uiso 1 1 calc R U . . . C9 C 0.99690(13) 0.60745(16) 0.58399(10) 0.0227(4) Uani 1 1 d . . . . . H9A H 1.031517 0.574756 0.550319 0.027 Uiso 1 1 calc R U . . . H9B H 0.944463 0.625930 0.561530 0.027 Uiso 1 1 calc R U . . . C34 C 0.36375(13) 1.01297(16) 0.65946(11) 0.0245(4) Uani 1 1 d . . . . . H34A H 0.369907 1.075110 0.634470 0.029 Uiso 1 1 calc R U . . . H34B H 0.347359 1.029723 0.705602 0.029 Uiso 1 1 calc R U . . . C6 C 0.98654(13) 0.82507(16) 0.52001(10) 0.0214(4) Uani 1 1 d . . . . . H6A H 1.004242 0.858022 0.478492 0.026 Uiso 1 1 calc R U . . . H6B H 0.944240 0.776012 0.507367 0.026 Uiso 1 1 calc R U . . . C41 C 0.43899(13) 0.63627(16) 0.82452(10) 0.0236(4) Uani 1 1 d D U . . . H41A H 0.477137 0.661574 0.859566 0.028 Uiso 0.878(4) 1 calc R U P B 1 H41B H 0.414446 0.574956 0.841560 0.028 Uiso 0.878(4) 1 calc R U P B 1 H41C H 0.459278 0.698300 0.844450 0.028 Uiso 0.122(4) 1 calc R U P B 2 H41D H 0.447210 0.583533 0.857998 0.028 Uiso 0.122(4) 1 calc R U P B 2 C18 C 0.79770(13) 0.56373(15) 0.41943(10) 0.0217(4) Uani 1 1 d . . . . . H18A H 0.819319 0.609610 0.385583 0.026 Uiso 1 1 calc R U . . . H18B H 0.842798 0.518306 0.432037 0.026 Uiso 1 1 calc R U . . . C7 C 1.06041(13) 0.77203(17) 0.55158(11) 0.0260(5) Uani 1 1 d . . . . . H7A H 1.089122 0.735850 0.515901 0.031 Uiso 1 1 calc R U . . . H7B H 1.099094 0.821774 0.569660 0.031 Uiso 1 1 calc R U . . . C10 C 0.97870(13) 0.53473(16) 0.63954(10) 0.0231(4) Uani 1 1 d . . . . . H10A H 0.940109 0.565083 0.671286 0.028 Uiso 1 1 calc R U . . . H10B H 1.030327 0.519852 0.664423 0.028 Uiso 1 1 calc R U . . . C4 C 0.87587(13) 0.95725(15) 0.53523(11) 0.0241(4) Uani 1 1 d . . . . . H4A H 0.895480 0.993948 0.495808 0.029 Uiso 1 1 calc R U . . . H4B H 0.856523 1.005741 0.568315 0.029 Uiso 1 1 calc R U . . . C24 C 0.67438(14) 0.12855(15) 0.57799(11) 0.0231(4) Uani 1 1 d . . . . . H24A H 0.633734 0.101840 0.545389 0.028 Uiso 1 1 calc R U . . . H24B H 0.709692 0.073582 0.593235 0.028 Uiso 1 1 calc R U . . . C5 C 0.94808(13) 0.90094(16) 0.56598(10) 0.0224(4) Uani 1 1 d . . . . . H5A H 0.929154 0.867360 0.606896 0.027 Uiso 1 1 calc R U . . . H5B H 0.991082 0.948469 0.579791 0.027 Uiso 1 1 calc R U . . . C8 C 1.04023(14) 0.70017(17) 0.60764(11) 0.0260(5) Uani 1 1 d . . . . . H8A H 1.091981 0.681598 0.631127 0.031 Uiso 1 1 calc R U . . . H8B H 1.004964 0.733762 0.640436 0.031 Uiso 1 1 calc R U . . . C36 C 0.27977(13) 0.85209(17) 0.65641(10) 0.0252(5) Uani 1 1 d . . . . . H36A H 0.237935 0.817750 0.628557 0.030 Uiso 1 1 calc R U . . . H36B H 0.331387 0.813886 0.654236 0.030 Uiso 1 1 calc R U . . . C23 C 0.72817(14) 0.20353(16) 0.54197(11) 0.0249(4) Uani 1 1 d . . . . . H23A H 0.767612 0.231795 0.574930 0.030 Uiso 1 1 calc R U . . . H23B H 0.760448 0.168784 0.507707 0.030 Uiso 1 1 calc R U . . . C35 C 0.29467(13) 0.95307(17) 0.62629(11) 0.0255(5) Uani 1 1 d . . . . . H35A H 0.243026 0.991184 0.628751 0.031 Uiso 1 1 calc R U . . . H35B H 0.307470 0.944763 0.578316 0.031 Uiso 1 1 calc R U . . . C19 C 0.72833(14) 0.50446(15) 0.38713(10) 0.0236(4) Uani 1 1 d . . . . . H19A H 0.751511 0.464707 0.350502 0.028 Uiso 1 1 calc R U . . . H19B H 0.688229 0.550570 0.366677 0.028 Uiso 1 1 calc R U . . . C21 C 0.73503(13) 0.35914(15) 0.46957(10) 0.0216(4) Uani 1 1 d . . . . . H21A H 0.773869 0.391735 0.501077 0.026 Uiso 1 1 calc R U . . . H21B H 0.767567 0.323052 0.436125 0.026 Uiso 1 1 calc R U . . . C40 C 0.37003(14) 0.71180(17) 0.81260(11) 0.0195(5) Uani 0.878(4) 1 d D U P B 1 H40A H 0.343152 0.725501 0.855743 0.023 Uiso 0.878(4) 1 calc R U P B 1 H40B H 0.394735 0.773717 0.796748 0.023 Uiso 0.878(4) 1 calc R U P B 1 C38 C 0.23305(14) 0.75149(18) 0.75657(11) 0.0301(5) Uani 1 1 d D U . . . H38A H 0.189602 0.721375 0.728048 0.036 Uiso 0.878(4) 1 calc R U P B 1 H38B H 0.210063 0.759744 0.801839 0.036 Uiso 0.878(4) 1 calc R U P B 1 H38C H 0.207859 0.705953 0.723565 0.036 Uiso 0.122(4) 1 calc R U P B 2 H38D H 0.202180 0.752042 0.798905 0.036 Uiso 0.122(4) 1 calc R U P B 2 C20 C 0.68240(13) 0.43627(15) 0.43411(11) 0.0239(4) Uani 1 1 d . . . . . H20A H 0.655201 0.476598 0.468509 0.029 Uiso 1 1 calc R U . . . H20B H 0.638667 0.402400 0.407981 0.029 Uiso 1 1 calc R U . . . C22 C 0.68155(13) 0.28699(15) 0.50805(11) 0.0233(4) Uani 1 1 d . . . . . H22A H 0.651304 0.323651 0.542633 0.028 Uiso 1 1 calc R U . . . H22B H 0.640338 0.258667 0.476581 0.028 Uiso 1 1 calc R U . . . C39 C 0.30504(14) 0.67871(18) 0.76197(12) 0.0207(5) Uani 0.878(4) 1 d D U P B 1 H39A H 0.283788 0.613749 0.775348 0.025 Uiso 0.878(4) 1 calc R U P B 1 H39B H 0.330490 0.671636 0.717512 0.025 Uiso 0.878(4) 1 calc R U P B 1 C37 C 0.25113(14) 0.85310(17) 0.72868(11) 0.0278(5) Uani 1 1 d . . . . . H37A H 0.200784 0.893556 0.731402 0.033 Uiso 1 1 calc R U . . . H37B H 0.294073 0.884480 0.757070 0.033 Uiso 1 1 calc R U . . . Cl1A Cl 0.5426(11) 0.5931(17) 0.5576(9) 0.023(2) Uani 0.107(3) 1 d D U P A 2 C1A C 0.7410(17) 0.688(3) 0.6981(15) 0.0236(15) Uani 0.107(3) 1 d D U P A 2 H1AA H 0.753394 0.757060 0.688942 0.035 Uiso 0.107(3) 1 calc R U P A 2 H1AB H 0.790979 0.648866 0.693284 0.035 Uiso 0.107(3) 1 calc R U P A 2 H1AC H 0.720791 0.681695 0.743875 0.035 Uiso 0.107(3) 1 calc R U P A 2 C39A C 0.3286(5) 0.7383(11) 0.7664(8) 0.021(2) Uani 0.122(4) 1 d D U P B 2 H39C H 0.355045 0.732930 0.722192 0.025 Uiso 0.122(4) 1 calc R U P B 2 H39D H 0.352019 0.795822 0.790033 0.025 Uiso 0.122(4) 1 calc R U P B 2 C40A C 0.3447(5) 0.6462(11) 0.8069(7) 0.021(2) Uani 0.122(4) 1 d D U P B 2 H40C H 0.326210 0.588197 0.780986 0.025 Uiso 0.122(4) 1 calc R U P B 2 H40D H 0.312909 0.648629 0.848790 0.025 Uiso 0.122(4) 1 calc R U P B 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 0.01032(4) 0.01301(4) 0.01030(4) 0.00126(3) 0.00201(2) 0.00066(3) P1 0.0116(2) 0.0139(2) 0.0109(2) 0.00201(17) 0.00258(17) 0.00100(18) P2 0.0124(2) 0.0138(2) 0.0115(2) 0.00152(17) 0.00377(17) 0.00098(18) Cl1 0.0274(4) 0.0195(3) 0.0179(3) 0.0036(2) -0.0092(3) -0.0066(3) C1 0.022(2) 0.030(2) 0.019(3) 0.009(2) -0.0034(18) -0.0054(16) C14 0.0155(9) 0.0194(9) 0.0203(10) -0.0004(8) 0.0008(8) 0.0030(8) C43 0.0202(10) 0.0185(9) 0.0135(9) 0.0001(7) 0.0043(7) 0.0037(8) C2 0.0157(9) 0.0177(9) 0.0148(9) 0.0016(7) 0.0035(7) -0.0017(7) C30 0.0148(9) 0.0186(9) 0.0143(9) 0.0024(7) 0.0020(7) 0.0022(7) C13 0.0157(10) 0.0230(10) 0.0236(10) 0.0060(8) 0.0009(8) 0.0017(8) C29 0.0169(9) 0.0175(9) 0.0147(9) 0.0007(7) 0.0044(7) -0.0007(8) C12 0.0174(10) 0.0260(11) 0.0338(12) 0.0001(9) 0.0010(9) 0.0056(9) C16 0.0163(9) 0.0192(9) 0.0130(9) 0.0013(7) 0.0024(7) -0.0005(8) C15 0.0156(9) 0.0178(9) 0.0166(9) 0.0046(7) 0.0015(7) 0.0005(7) C42 0.0222(11) 0.0320(11) 0.0155(10) -0.0003(8) 0.0058(8) 0.0081(9) C31 0.0191(10) 0.0195(9) 0.0145(9) -0.0008(7) 0.0015(7) 0.0042(8) C27 0.0204(10) 0.0212(10) 0.0225(10) 0.0018(8) 0.0056(8) -0.0058(8) C32 0.0172(10) 0.0190(9) 0.0171(9) 0.0000(7) 0.0028(7) 0.0008(8) C11 0.0167(10) 0.0315(11) 0.0237(10) -0.0052(9) 0.0049(8) 0.0017(9) C33 0.0185(10) 0.0207(10) 0.0193(10) -0.0031(8) 0.0035(8) 0.0011(8) C17 0.0171(10) 0.0211(10) 0.0202(10) -0.0031(8) 0.0016(8) 0.0018(8) C28 0.0233(11) 0.0190(9) 0.0171(9) 0.0009(8) 0.0086(8) -0.0035(8) C3 0.0187(10) 0.0216(10) 0.0191(10) 0.0047(8) 0.0042(8) -0.0016(8) C25 0.0237(11) 0.0214(10) 0.0168(10) -0.0001(8) 0.0019(8) -0.0003(8) C26 0.0208(10) 0.0188(9) 0.0174(9) 0.0003(7) 0.0006(8) -0.0080(8) C9 0.0179(10) 0.0309(11) 0.0195(10) 0.0000(8) 0.0023(8) 0.0005(8) C34 0.0225(11) 0.0235(10) 0.0277(11) -0.0037(9) 0.0082(9) 0.0048(9) C6 0.0194(10) 0.0271(10) 0.0178(10) -0.0014(8) 0.0049(8) -0.0043(8) C41 0.0223(11) 0.0344(11) 0.0143(9) 0.0007(8) 0.0065(8) 0.0100(9) C18 0.0216(11) 0.0196(10) 0.0242(10) -0.0015(8) 0.0110(8) -0.0016(8) C7 0.0182(11) 0.0344(12) 0.0255(11) 0.0013(9) 0.0040(8) -0.0044(9) C10 0.0196(10) 0.0300(11) 0.0199(10) -0.0021(9) 0.0037(8) 0.0003(9) C4 0.0223(11) 0.0210(10) 0.0292(11) 0.0019(9) 0.0082(9) -0.0059(8) C24 0.0289(12) 0.0160(9) 0.0247(11) -0.0017(8) 0.0061(9) -0.0018(8) C5 0.0194(10) 0.0286(11) 0.0195(10) -0.0032(8) 0.0053(8) -0.0093(9) C8 0.0218(11) 0.0340(12) 0.0221(10) -0.0002(9) -0.0013(8) -0.0021(9) C36 0.0194(11) 0.0362(12) 0.0200(10) -0.0076(9) 0.0040(8) -0.0030(9) C23 0.0267(11) 0.0231(10) 0.0251(11) -0.0027(9) 0.0066(9) -0.0018(9) C35 0.0191(11) 0.0370(12) 0.0204(10) -0.0029(9) 0.0036(8) 0.0061(9) C19 0.0296(12) 0.0226(10) 0.0189(10) -0.0016(8) 0.0050(9) -0.0009(9) C21 0.0210(10) 0.0211(10) 0.0231(10) -0.0014(8) 0.0088(8) -0.0011(8) C40 0.0188(12) 0.0222(12) 0.0177(11) -0.0042(9) 0.0071(9) 0.0006(9) C38 0.0221(11) 0.0446(14) 0.0237(11) 0.0014(10) 0.0045(9) 0.0064(10) C20 0.0195(10) 0.0244(11) 0.0281(11) -0.0013(9) 0.0047(8) -0.0022(8) C22 0.0240(11) 0.0220(10) 0.0242(11) -0.0019(8) 0.0077(9) -0.0034(8) C39 0.0195(12) 0.0207(12) 0.0220(12) -0.0005(9) 0.0046(9) -0.0048(9) C37 0.0211(11) 0.0397(13) 0.0227(11) -0.0062(9) 0.0066(9) 0.0028(10) Cl1A 0.018(4) 0.030(4) 0.021(6) 0.007(5) 0.001(4) -0.006(3) C1A 0.022(2) 0.030(2) 0.019(3) 0.009(2) -0.0034(18) -0.0054(16) C39A 0.021(4) 0.027(5) 0.015(4) -0.006(4) 0.004(4) 0.002(4) C40A 0.021(4) 0.027(5) 0.014(4) -0.005(4) 0.009(4) 0.005(4) 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' P P 0.1023 0.0942 '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 P1 Pt1 P2 177.055(17) . . ? P1 Pt1 Cl1 92.74(2) . . ? P1 Pt1 Cl1A 85.3(5) . . ? P2 Pt1 Cl1 88.70(2) . . ? P2 Pt1 Cl1A 93.2(5) . . ? C1 Pt1 P1 88.0(3) . . ? C1 Pt1 P2 90.7(3) . . ? C1 Pt1 Cl1 177.7(3) . . ? C1A Pt1 P1 94.2(10) . . ? C1A Pt1 P2 87.4(10) . . ? C1A Pt1 Cl1A 175.3(12) . . ? C2 P1 Pt1 115.43(6) . . ? C2 P1 C30 105.27(9) . . ? C2 P1 C16 104.82(9) . . ? C30 P1 Pt1 113.25(6) . . ? C16 P1 Pt1 110.68(6) . . ? C16 P1 C30 106.67(9) . . ? C43 P2 Pt1 113.56(6) . . ? C43 P2 C29 105.43(9) . . ? C43 P2 C15 103.64(9) . . ? C29 P2 Pt1 115.23(6) . . ? C15 P2 Pt1 113.08(6) . . ? C15 P2 C29 104.78(9) . . ? Pt1 C1 H1A 109.5 . . ? Pt1 C1 H1B 109.5 . . ? Pt1 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? H14A C14 H14B 107.9 . . ? C13 C14 H14A 109.3 . . ? C13 C14 H14B 109.3 . . ? C13 C14 C15 111.82(16) . . ? C15 C14 H14A 109.3 . . ? C15 C14 H14B 109.3 . . ? P2 C43 H43A 108.9 . . ? P2 C43 H43B 108.9 . . ? H43A C43 H43B 107.7 . . ? C42 C43 P2 113.46(13) . . ? C42 C43 H43A 108.9 . . ? C42 C43 H43B 108.9 . . ? P1 C2 H2A 108.0 . . ? P1 C2 H2B 108.0 . . ? H2A C2 H2B 107.2 . . ? C3 C2 P1 117.28(14) . . ? C3 C2 H2A 108.0 . . ? C3 C2 H2B 108.0 . . ? P1 C30 H30A 109.5 . . ? P1 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? C31 C30 P1 110.78(13) . . ? C31 C30 H30A 109.5 . . ? C31 C30 H30B 109.5 . . ? C14 C13 H13A 108.8 . . ? C14 C13 H13B 108.8 . . ? C14 C13 C12 113.95(17) . . ? H13A C13 H13B 107.7 . . ? C12 C13 H13A 108.8 . . ? C12 C13 H13B 108.8 . . ? P2 C29 H29A 107.8 . . ? P2 C29 H29B 107.8 . . ? H29A C29 H29B 107.2 . . ? C28 C29 P2 117.86(14) . . ? C28 C29 H29A 107.8 . . ? C28 C29 H29B 107.8 . . ? C13 C12 H12A 108.5 . . ? C13 C12 H12B 108.5 . . ? C13 C12 C11 115.25(17) . . ? H12A C12 H12B 107.5 . . ? C11 C12 H12A 108.5 . . ? C11 C12 H12B 108.5 . . ? P1 C16 H16A 109.8 . . ? P1 C16 H16B 109.8 . . ? H16A C16 H16B 108.2 . . ? C17 C16 P1 109.41(13) . . ? C17 C16 H16A 109.8 . . ? C17 C16 H16B 109.8 . . ? P2 C15 H15A 109.0 . . ? P2 C15 H15B 109.0 . . ? C14 C15 P2 112.82(13) . . ? C14 C15 H15A 109.0 . . ? C14 C15 H15B 109.0 . . ? H15A C15 H15B 107.8 . . ? C43 C42 H42A 109.3 . . ? C43 C42 H42B 109.3 . . ? C43 C42 C41 111.57(16) . . ? H42A C42 H42B 108.0 . . ? C41 C42 H42A 109.3 . . ? C41 C42 H42B 109.3 . . ? C30 C31 H31A 108.8 . . ? C30 C31 H31B 108.8 . . ? H31A C31 H31B 107.6 . . ? C32 C31 C30 114.00(16) . . ? C32 C31 H31A 108.8 . . ? C32 C31 H31B 108.8 . . ? H27A C27 H27B 107.5 . . ? C28 C27 H27A 108.5 . . ? C28 C27 H27B 108.5 . . ? C26 C27 H27A 108.5 . . ? C26 C27 H27B 108.5 . . ? C26 C27 C28 114.89(16) . . ? C31 C32 H32A 109.3 . . ? C31 C32 H32B 109.3 . . ? C31 C32 C33 111.83(16) . . ? H32A C32 H32B 107.9 . . ? C33 C32 H32A 109.3 . . ? C33 C32 H32B 109.3 . . ? C12 C11 H11A 108.6 . . ? C12 C11 H11B 108.6 . . ? H11A C11 H11B 107.6 . . ? C10 C11 C12 114.67(18) . . ? C10 C11 H11A 108.6 . . ? C10 C11 H11B 108.6 . . ? C32 C33 H33A 108.6 . . ? C32 C33 H33B 108.6 . . ? C32 C33 C34 114.71(17) . . ? H33A C33 H33B 107.6 . . ? C34 C33 H33A 108.6 . . ? C34 C33 H33B 108.6 . . ? C16 C17 H17A 108.3 . . ? C16 C17 H17B 108.3 . . ? H17A C17 H17B 107.4 . . ? C18 C17 C16 115.84(17) . . ? C18 C17 H17A 108.3 . . ? C18 C17 H17B 108.3 . . ? C29 C28 C27 112.13(16) . . ? C29 C28 H28A 109.2 . . ? C29 C28 H28B 109.2 . . ? C27 C28 H28A 109.2 . . ? C27 C28 H28B 109.2 . . ? H28A C28 H28B 107.9 . . ? C2 C3 H3A 109.1 . . ? C2 C3 H3B 109.1 . . ? C2 C3 C4 112.66(17) . . ? H3A C3 H3B 107.8 . . ? C4 C3 H3A 109.1 . . ? C4 C3 H3B 109.1 . . ? H25A C25 H25B 107.5 . . ? C26 C25 H25A 108.4 . . ? C26 C25 H25B 108.4 . . ? C26 C25 C24 115.33(17) . . ? C24 C25 H25A 108.4 . . ? C24 C25 H25B 108.4 . . ? C27 C26 H26A 108.7 . . ? C27 C26 H26B 108.7 . . ? C25 C26 C27 114.13(16) . . ? C25 C26 H26A 108.7 . . ? C25 C26 H26B 108.7 . . ? H26A C26 H26B 107.6 . . ? H9A C9 H9B 107.6 . . ? C10 C9 H9A 108.7 . . ? C10 C9 H9B 108.7 . . ? C8 C9 H9A 108.7 . . ? C8 C9 H9B 108.7 . . ? C8 C9 C10 114.30(17) . . ? C33 C34 H34A 108.6 . . ? C33 C34 H34B 108.6 . . ? C33 C34 C35 114.65(17) . . ? H34A C34 H34B 107.6 . . ? C35 C34 H34A 108.6 . . ? C35 C34 H34B 108.6 . . ? H6A C6 H6B 107.7 . . ? C7 C6 H6A 108.8 . . ? C7 C6 H6B 108.8 . . ? C5 C6 H6A 108.8 . . ? C5 C6 H6B 108.8 . . ? C5 C6 C7 113.61(17) . . ? C42 C41 H41A 108.8 . . ? C42 C41 H41B 108.8 . . ? C42 C41 H41C 109.5 . . ? C42 C41 H41D 109.5 . . ? C42 C41 C40 113.72(17) . . ? C42 C41 C40A 110.8(6) . . ? H41A C41 H41B 107.7 . . ? H41C C41 H41D 108.1 . . ? C40 C41 H41A 108.8 . . ? C40 C41 H41B 108.8 . . ? C40A C41 H41C 109.5 . . ? C40A C41 H41D 109.5 . . ? C17 C18 H18A 108.4 . . ? C17 C18 H18B 108.4 . . ? H18A C18 H18B 107.5 . . ? C19 C18 C17 115.47(17) . . ? C19 C18 H18A 108.4 . . ? C19 C18 H18B 108.4 . . ? C6 C7 H7A 108.4 . . ? C6 C7 H7B 108.4 . . ? H7A C7 H7B 107.5 . . ? C8 C7 C6 115.41(18) . . ? C8 C7 H7A 108.4 . . ? C8 C7 H7B 108.4 . . ? C11 C10 H10A 109.1 . . ? C11 C10 H10B 109.1 . . ? C9 C10 C11 112.70(17) . . ? C9 C10 H10A 109.1 . . ? C9 C10 H10B 109.1 . . ? H10A C10 H10B 107.8 . . ? C3 C4 H4A 108.6 . . ? C3 C4 H4B 108.6 . . ? H4A C4 H4B 107.6 . . ? C5 C4 C3 114.56(17) . . ? C5 C4 H4A 108.6 . . ? C5 C4 H4B 108.6 . . ? C25 C24 H24A 108.5 . . ? C25 C24 H24B 108.5 . . ? C25 C24 C23 114.98(17) . . ? H24A C24 H24B 107.5 . . ? C23 C24 H24A 108.5 . . ? C23 C24 H24B 108.5 . . ? C6 C5 H5A 108.5 . . ? C6 C5 H5B 108.5 . . ? C4 C5 C6 114.89(17) . . ? C4 C5 H5A 108.5 . . ? C4 C5 H5B 108.5 . . ? H5A C5 H5B 107.5 . . ? C9 C8 C7 114.27(18) . . ? C9 C8 H8A 108.7 . . ? C9 C8 H8B 108.7 . . ? C7 C8 H8A 108.7 . . ? C7 C8 H8B 108.7 . . ? H8A C8 H8B 107.6 . . ? H36A C36 H36B 107.6 . . ? C35 C36 H36A 108.6 . . ? C35 C36 H36B 108.6 . . ? C37 C36 H36A 108.6 . . ? C37 C36 H36B 108.6 . . ? C37 C36 C35 114.73(18) . . ? C24 C23 H23A 108.5 . . ? C24 C23 H23B 108.5 . . ? H23A C23 H23B 107.5 . . ? C22 C23 C24 115.13(18) . . ? C22 C23 H23A 108.5 . . ? C22 C23 H23B 108.5 . . ? C34 C35 H35A 108.4 . . ? C34 C35 H35B 108.4 . . ? C36 C35 C34 115.61(18) . . ? C36 C35 H35A 108.4 . . ? C36 C35 H35B 108.4 . . ? H35A C35 H35B 107.4 . . ? C18 C19 H19A 108.4 . . ? C18 C19 H19B 108.4 . . ? C18 C19 C20 115.50(17) . . ? H19A C19 H19B 107.5 . . ? C20 C19 H19A 108.4 . . ? C20 C19 H19B 108.4 . . ? H21A C21 H21B 108.0 . . ? C20 C21 H21A 109.4 . . ? C20 C21 H21B 109.4 . . ? C20 C21 C22 111.01(17) . . ? C22 C21 H21A 109.4 . . ? C22 C21 H21B 109.4 . . ? C41 C40 H40A 108.8 . . ? C41 C40 H40B 108.8 . . ? H40A C40 H40B 107.7 . . ? C39 C40 C41 113.66(19) . . ? C39 C40 H40A 108.8 . . ? C39 C40 H40B 108.8 . . ? H38A C38 H38B 107.2 . . ? H38C C38 H38D 111.3 . . ? C39 C38 H38A 107.9 . . ? C39 C38 H38B 107.9 . . ? C37 C38 H38A 107.9 . . ? C37 C38 H38B 107.9 . . ? C37 C38 H38C 114.1 . . ? C37 C38 H38D 114.1 . . ? C37 C38 C39 117.53(19) . . ? C37 C38 C39A 87.3(6) . . ? C39A C38 H38C 114.1 . . ? C39A C38 H38D 114.1 . . ? C19 C20 H20A 108.4 . . ? C19 C20 H20B 108.4 . . ? C21 C20 C19 115.48(18) . . ? C21 C20 H20A 108.4 . . ? C21 C20 H20B 108.4 . . ? H20A C20 H20B 107.5 . . ? C23 C22 C21 114.99(18) . . ? C23 C22 H22A 108.5 . . ? C23 C22 H22B 108.5 . . ? C21 C22 H22A 108.5 . . ? C21 C22 H22B 108.5 . . ? H22A C22 H22B 107.5 . . ? C40 C39 C38 112.04(19) . . ? C40 C39 H39A 109.2 . . ? C40 C39 H39B 109.2 . . ? C38 C39 H39A 109.2 . . ? C38 C39 H39B 109.2 . . ? H39A C39 H39B 107.9 . . ? C36 C37 C38 113.66(19) . . ? C36 C37 H37A 108.8 . . ? C36 C37 H37B 108.8 . . ? C38 C37 H37A 108.8 . . ? C38 C37 H37B 108.8 . . ? H37A C37 H37B 107.7 . . ? Pt1 C1A H1AA 109.5 . . ? Pt1 C1A H1AB 109.5 . . ? Pt1 C1A H1AC 109.5 . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C38 C39A H39C 109.9 . . ? C38 C39A H39D 109.9 . . ? H39C C39A H39D 108.3 . . ? C40A C39A C38 108.9(8) . . ? C40A C39A H39C 109.9 . . ? C40A C39A H39D 109.9 . . ? C41 C40A H40C 109.6 . . ? C41 C40A H40D 109.6 . . ? C39A C40A C41 110.5(8) . . ? C39A C40A H40C 109.6 . . ? C39A C40A H40D 109.6 . . ? H40C C40A H40D 108.1 . . ? 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 P1 2.2810(5) . ? Pt1 P2 2.2920(5) . ? Pt1 Cl1 2.4020(6) . ? Pt1 C1 2.074(7) . ? Pt1 Cl1A 2.368(14) . ? Pt1 C1A 2.072(18) . ? P1 C2 1.823(2) . ? P1 C30 1.8302(19) . ? P1 C16 1.8284(19) . ? P2 C43 1.8216(19) . ? P2 C29 1.828(2) . ? P2 C15 1.8245(19) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 C13 1.523(3) . ? C14 C15 1.527(3) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C43 C42 1.524(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.525(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C31 1.531(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C12 1.528(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C28 1.530(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C11 1.529(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.537(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C42 C41 1.527(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 C32 1.519(3) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.533(3) . ? C27 C26 1.527(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C33 1.525(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C10 1.525(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C34 1.529(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.527(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 C4 1.528(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 C26 1.526(3) . ? C25 C24 1.533(3) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.521(3) . ? C9 C8 1.520(3) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C34 C35 1.532(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C6 C7 1.530(3) . ? C6 C5 1.525(3) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C41 H41C 0.9900 . ? C41 H41D 0.9900 . ? C41 C40 1.539(3) . ? C41 C40A 1.574(8) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C19 1.523(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C8 1.528(3) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C4 C5 1.525(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 C23 1.533(3) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C36 C35 1.525(3) . ? C36 C37 1.523(3) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 C22 1.522(3) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.525(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C20 1.524(3) . ? C21 C22 1.529(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C40 C39 1.520(3) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C38 H38C 0.9900 . ? C38 H38D 0.9900 . ? C38 C39 1.538(3) . ? C38 C37 1.525(3) . ? C38 C39A 1.573(8) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C1A H1AA 0.9800 . ? C1A H1AB 0.9800 . ? C1A H1AC 0.9800 . ? C39A H39C 0.9900 . ? C39A H39D 0.9900 . ? C39A C40A 1.517(10) . ? C40A H40C 0.9900 . ? C40A H40D 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 Pt1 P1 C2 C3 167.78(13) . . . . ? Pt1 P1 C30 C31 48.54(15) . . . . ? Pt1 P1 C16 C17 -56.50(14) . . . . ? Pt1 P2 C43 C42 56.28(16) . . . . ? Pt1 P2 C29 C28 178.73(12) . . . . ? Pt1 P2 C15 C14 -52.38(15) . . . . ? P1 C2 C3 C4 177.70(14) . . . . ? P1 C30 C31 C32 -164.79(14) . . . . ? P1 C16 C17 C18 177.05(14) . . . . ? P2 C43 C42 C41 172.99(15) . . . . ? P2 C29 C28 C27 -175.36(14) . . . . ? C14 C13 C12 C11 60.4(2) . . . . ? C43 P2 C29 C28 -55.23(17) . . . . ? C43 P2 C15 C14 -175.79(14) . . . . ? C43 C42 C41 C40 164.62(19) . . . . ? C43 C42 C41 C40A -155.2(6) . . . . ? C2 P1 C30 C31 -78.46(15) . . . . ? C2 P1 C16 C17 68.58(15) . . . . ? C2 C3 C4 C5 56.0(2) . . . . ? C30 P1 C2 C3 -66.57(16) . . . . ? C30 P1 C16 C17 179.90(13) . . . . ? C30 C31 C32 C33 175.57(16) . . . . ? C13 C14 C15 P2 167.62(14) . . . . ? C13 C12 C11 C10 60.4(2) . . . . ? C29 P2 C43 C42 -70.79(16) . . . . ? C29 P2 C15 C14 73.89(15) . . . . ? C12 C11 C10 C9 -179.14(17) . . . . ? C16 P1 C2 C3 45.76(17) . . . . ? C16 P1 C30 C31 170.54(13) . . . . ? C16 C17 C18 C19 -56.8(2) . . . . ? C15 P2 C43 C42 179.37(15) . . . . ? C15 P2 C29 C28 53.79(17) . . . . ? C15 C14 C13 C12 -178.92(17) . . . . ? C42 C41 C40 C39 61.4(3) . . . . ? C42 C41 C40A C39A -70.0(12) . . . . ? C31 C32 C33 C34 179.57(17) . . . . ? C32 C33 C34 C35 57.7(2) . . . . ? C33 C34 C35 C36 55.3(2) . . . . ? C17 C18 C19 C20 -52.8(3) . . . . ? C28 C27 C26 C25 57.0(2) . . . . ? C3 C4 C5 C6 60.1(2) . . . . ? C25 C24 C23 C22 -65.3(3) . . . . ? C26 C27 C28 C29 55.4(2) . . . . ? C26 C25 C24 C23 92.5(2) . . . . ? C6 C7 C8 C9 71.0(3) . . . . ? C41 C40 C39 C38 174.41(18) . . . . ? C18 C19 C20 C21 -58.8(2) . . . . ? C7 C6 C5 C4 178.26(17) . . . . ? C10 C9 C8 C7 178.55(18) . . . . ? C24 C25 C26 C27 -178.86(17) . . . . ? C24 C23 C22 C21 -177.43(17) . . . . ? C5 C6 C7 C8 70.8(2) . . . . ? C8 C9 C10 C11 -175.38(18) . . . . ? C35 C36 C37 C38 177.45(18) . . . . ? C38 C39A C40A C41 -173.9(9) . . . . ? C20 C21 C22 C23 176.66(18) . . . . ? C22 C21 C20 C19 -172.69(17) . . . . ? C39 C38 C37 C36 63.0(3) . . . . ? C37 C36 C35 C34 63.8(2) . . . . ? C37 C38 C39 C40 65.8(3) . . . . ? C37 C38 C39A C40A 170.2(11) . . . . ? C39A C38 C37 C36 78.6(6) . . . . ?