#------------------------------------------------------------------------------ #$Date: 2021-09-03 02:04:29 +0300 (Fri, 03 Sep 2021) $ #$Revision: 268373 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708167.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_7708167 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 'C44 H90 P2 Pt' _chemical_formula_sum 'C44 H90 P2 Pt' _chemical_formula_weight 876.18 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-09-08 _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 95.7670(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.3514(4) _cell_length_b 15.4895(6) _cell_length_c 28.4607(12) _cell_measurement_reflns_used 9302 _cell_measurement_temperature 110.0 _cell_measurement_theta_max 25.623 _cell_measurement_theta_min 2.374 _cell_volume 4540.2(3) _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 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 110.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0451 _diffrn_reflns_av_unetI/netI 0.0187 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 102005 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.949 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.188 _exptl_absorpt_correction_T_max 0.4291 _exptl_absorpt_correction_T_min 0.1274 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1216 before and 0.0598 after correction. The Ratio of minimum to maximum transmission is 0.2969. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.282 _exptl_crystal_description block _exptl_crystal_F_000 1848 _exptl_crystal_size_max 0.441 _exptl_crystal_size_mid 0.207 _exptl_crystal_size_min 0.182 _refine_diff_density_max 2.107 _refine_diff_density_min -2.309 _refine_diff_density_rms 0.096 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 566 _refine_ls_number_reflns 7997 _refine_ls_number_restraints 801 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0378 _refine_ls_R_factor_gt 0.0331 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+21.1179P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0695 _refine_ls_wR_factor_ref 0.0732 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7301 _reflns_number_total 7997 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02321g3.cif _cod_data_source_block ptme2 _cod_database_code 7708167 _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 0.595 _shelx_estimated_absorpt_t_min 0.334 _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 P1-C29 \\sim P1-C29A \\sim P2-C42 \\sim P2-C42A with sigma of 0.02 C23A-C22 \\sim C23-C22 \\sim C24-C23 \\sim C24A-C23A \\sim C25-C24A \\sim C25-C24 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C22 \\sim C23 \\sim C24 \\sim C25 \\sim C23A \\sim C24A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C37) = Uanis(C37A) 4. Rigid body (RIGU) restrains C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C22, C23, C24, C25, C23A, C24A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Same fragment restrains {C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14} sigma for 1-2: 0.005, 1-3: 0.04 as in {C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28} {C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14} sigma for 1-2: 0.005, 1-3: 0.04 as in {C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42} {C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14} sigma for 1-2: 0.005, 1-3: 0.04 as in {C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A} 6. Others Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)= Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)= Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)= Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)= Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)= Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=1-FVAR(1) Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)= Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)= Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)= Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)= Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)= Sof(H42A)=Sof(H42B)=FVAR(1) Sof(H22C)=Sof(H22D)=Sof(H25C)=Sof(H25D)=Sof(C23A)=Sof(H23C)=Sof(H23D)= Sof(C24A)=Sof(H24C)=Sof(H24D)=1-FVAR(2) Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)= Sof(H25A)=Sof(H25B)=FVAR(2) 7.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A, H21B), C22(H22A,H22B), C22(H22C,H22D), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A, H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C, H33D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C, H42D), C23A(H23C,H23D), C24A(H24C,H24D) 7.b Idealised Me refined as rotating group: C43(H43A,H43B,H43C), C44(H44A,H44B,H44C) ; _shelx_res_file ; TITL ptme2_a.res in P2(1)/c ptme2.res created by SHELXL-2018/3 at 15:17:32 on 08-Sep-2020 REM Old TITL PtMe2 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.142, Rweak 0.006, Alpha 0.033 REM 0.781 for 368 systematic absences, Orientation as input REM Formula found by SHELXT: C45 P2 Pt CELL 0.71073 10.3514 15.4895 28.4607 90 95.767 90 ZERR 4 0.0004 0.0006 0.0012 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H P Pt UNIT 176 360 8 4 SADI P1 C29 P1 C29A P2 C42 P2 C42A RIGU 0.01 0.01 C29 > C42A SIMU 0.01 0.02 2 C29 > C42A SIMU 0.01 0.02 2 C22 C23 C24 C25 C23A C24A RIGU 0.01 0.01 C22 C23 C24 C25 C23A C24A SADI 0.01 C23A C22 C23 C22 C24 C23 C24A C23A C25 C24A C25 C24 EADP C37 C37A L.S. 8 PLAN 20 SIZE 0.441 0.207 0.182 TEMP -163.15 CONF acta wpdb -1 list 4 MORE -1 HTAB BOND $H fmap 2 53 OMIT -4 50 OMIT 1 0 0 OMIT -1 0 2 OMIT 1 0 2 REM REM REM > REM REM WGHT 0.011600 21.117901 FVAR 0.07665 0.64070 0.81137 PT1 4 0.429068 0.509613 0.758906 11.00000 0.03556 0.01469 = 0.03625 0.00581 0.00002 0.00156 P1 3 0.237951 0.583352 0.758913 11.00000 0.02300 0.02945 = 0.02757 0.00848 -0.00245 -0.00628 P2 3 0.552074 0.594024 0.715071 11.00000 0.02206 0.02124 = 0.03474 -0.00086 0.00264 0.00479 C1 1 0.213215 0.694966 0.737925 11.00000 0.02328 0.02945 = 0.03102 0.00847 0.00425 0.00416 AFIX 23 H1A 2 0.286323 0.730623 0.752151 11.00000 -1.20000 H1B 2 0.216488 0.695643 0.703282 11.00000 -1.20000 AFIX 0 C2 1 0.086518 0.736993 0.748908 11.00000 0.02953 0.06180 = 0.04302 0.02006 0.01182 0.01624 AFIX 23 H2A 2 0.013349 0.700200 0.735843 11.00000 -1.20000 H2B 2 0.084824 0.738824 0.783611 11.00000 -1.20000 AFIX 0 C3 1 0.065075 0.827878 0.729542 11.00000 0.03344 0.04786 = 0.05040 0.00143 0.01056 0.01506 AFIX 23 H3A 2 -0.012707 0.852028 0.742352 11.00000 -1.20000 H3B 2 0.140196 0.863731 0.741789 11.00000 -1.20000 AFIX 0 C4 1 0.047364 0.837145 0.676468 11.00000 0.03149 0.02812 = 0.05132 0.01279 0.01185 0.00837 AFIX 23 H4A 2 0.128253 0.818449 0.663624 11.00000 -1.20000 H4B 2 0.034113 0.898963 0.668564 11.00000 -1.20000 AFIX 0 C5 1 -0.065284 0.785980 0.652246 11.00000 0.02942 0.03099 = 0.05043 0.00495 0.01615 0.00777 AFIX 23 H5A 2 -0.137036 0.785840 0.672771 11.00000 -1.20000 H5B 2 -0.037217 0.725425 0.648723 11.00000 -1.20000 AFIX 0 C6 1 -0.116475 0.820591 0.603854 11.00000 0.03455 0.05432 = 0.05496 0.00123 0.00308 0.01805 AFIX 23 H6A 2 -0.153270 0.878804 0.607890 11.00000 -1.20000 H6B 2 -0.188040 0.782785 0.590470 11.00000 -1.20000 AFIX 0 C7 1 -0.015017 0.826586 0.568400 11.00000 0.04096 0.06207 = 0.03894 0.01553 -0.00166 0.01685 AFIX 23 H7A 2 -0.053932 0.856564 0.539675 11.00000 -1.20000 H7B 2 0.058845 0.861936 0.582300 11.00000 -1.20000 AFIX 0 C8 1 0.035869 0.739100 0.554358 11.00000 0.02737 0.06634 = 0.05000 -0.01601 0.00708 -0.00811 AFIX 23 H8A 2 -0.038362 0.703905 0.540622 11.00000 -1.20000 H8B 2 0.074288 0.709268 0.583205 11.00000 -1.20000 AFIX 0 C9 1 0.137642 0.742856 0.518894 11.00000 0.03526 0.07664 = 0.03869 -0.01255 0.00375 -0.00468 AFIX 23 H9A 2 0.152611 0.683707 0.507427 11.00000 -1.20000 H9B 2 0.102965 0.777952 0.491403 11.00000 -1.20000 AFIX 0 C10 1 0.267394 0.781049 0.539304 11.00000 0.03335 0.05421 = 0.02970 0.00287 0.00462 -0.00328 AFIX 23 H10A 2 0.321584 0.791619 0.513136 11.00000 -1.20000 H10B 2 0.251065 0.837519 0.553890 11.00000 -1.20000 AFIX 0 C11 1 0.342946 0.724292 0.575974 11.00000 0.03315 0.04151 = 0.03461 0.00430 0.00426 -0.00984 AFIX 23 H11A 2 0.284328 0.705868 0.599513 11.00000 -1.20000 H11B 2 0.372012 0.671774 0.560231 11.00000 -1.20000 AFIX 0 C12 1 0.460128 0.768552 0.601406 11.00000 0.03282 0.02777 = 0.02836 -0.00016 0.00805 -0.00518 AFIX 23 H12A 2 0.430097 0.817564 0.619812 11.00000 -1.20000 H12B 2 0.513916 0.792432 0.577638 11.00000 -1.20000 AFIX 0 C13 1 0.544651 0.709515 0.634718 11.00000 0.02409 0.02615 = 0.03366 -0.00374 0.00802 -0.00290 AFIX 23 H13A 2 0.620182 0.742652 0.649212 11.00000 -1.20000 H13B 2 0.577967 0.661670 0.616274 11.00000 -1.20000 AFIX 0 C14 1 0.470538 0.671853 0.673833 11.00000 0.02274 0.01909 = 0.03439 -0.00103 0.00642 0.00108 AFIX 23 H14A 2 0.391256 0.643797 0.658537 11.00000 -1.20000 H14B 2 0.441809 0.720736 0.692636 11.00000 -1.20000 AFIX 0 SAME 0.005 0.04 C1 > C14 C15 1 0.190486 0.589975 0.819092 11.00000 0.02419 0.04567 = 0.03139 0.01437 0.00006 -0.00416 AFIX 23 H15A 2 0.099947 0.611115 0.817829 11.00000 -1.20000 H15B 2 0.193201 0.531439 0.833123 11.00000 -1.20000 AFIX 0 C16 1 0.278230 0.649674 0.850688 11.00000 0.03223 0.03885 = 0.02953 0.00663 0.00245 -0.00088 AFIX 23 H16A 2 0.272248 0.708668 0.837261 11.00000 -1.20000 H16B 2 0.369218 0.630095 0.850499 11.00000 -1.20000 AFIX 0 C17 1 0.245066 0.653316 0.901660 11.00000 0.03720 0.04695 = 0.03464 0.00397 0.00271 0.00238 AFIX 23 H17A 2 0.304101 0.695109 0.919188 11.00000 -1.20000 H17B 2 0.155485 0.675636 0.901792 11.00000 -1.20000 AFIX 0 C18 1 0.254491 0.568081 0.927767 11.00000 0.03677 0.05199 = 0.02776 0.00416 -0.00075 -0.00896 AFIX 23 H18A 2 0.182081 0.530598 0.914764 11.00000 -1.20000 H18B 2 0.243180 0.578886 0.961392 11.00000 -1.20000 AFIX 0 C19 1 0.381230 0.519994 0.925050 11.00000 0.04307 0.03391 = 0.03148 0.00548 -0.00349 -0.00842 AFIX 23 H19A 2 0.386641 0.502125 0.891908 11.00000 -1.20000 H19B 2 0.379701 0.466867 0.944325 11.00000 -1.20000 AFIX 0 C20 1 0.503074 0.571076 0.941734 11.00000 0.03852 0.03484 = 0.03300 0.00309 -0.00449 -0.00636 AFIX 23 H20A 2 0.498768 0.588892 0.974947 11.00000 -1.20000 H20B 2 0.505904 0.624051 0.922403 11.00000 -1.20000 AFIX 0 C21 1 0.627304 0.519340 0.938270 11.00000 0.04230 0.04139 = 0.04517 0.00745 0.00096 -0.00358 AFIX 23 H21A 2 0.624576 0.467237 0.958292 11.00000 -1.20000 H21B 2 0.629013 0.499749 0.905228 11.00000 -1.20000 AFIX 0 C22 1 0.752448 0.567962 0.953006 11.00000 0.03903 0.06325 = 0.04510 0.01373 -0.00510 -0.00482 PART 1 AFIX 23 H22A 2 0.825589 0.526520 0.954795 31.00000 -1.20000 H22B 2 0.747745 0.591717 0.985083 31.00000 -1.20000 AFIX 23 PART 2 H22C 2 0.807625 0.530689 0.975018 -31.00000 -1.20000 H22D 2 0.730160 0.619716 0.970942 -31.00000 -1.20000 AFIX 0 PART 1 C23 1 0.781816 0.642070 0.919921 31.00000 0.03476 0.05485 = 0.04132 0.00545 0.00047 -0.00989 AFIX 23 H23A 2 0.703520 0.678846 0.914487 31.00000 -1.20000 H23B 2 0.851999 0.677940 0.936047 31.00000 -1.20000 AFIX 0 C24 1 0.822465 0.614262 0.871959 31.00000 0.02928 0.05335 = 0.04304 0.00213 0.00014 0.00262 AFIX 23 H24A 2 0.901151 0.577739 0.876863 31.00000 -1.20000 H24B 2 0.752305 0.579288 0.855143 31.00000 -1.20000 AFIX 0 PART 0 C25 1 0.850296 0.691793 0.841842 11.00000 0.03939 0.06374 = 0.04133 0.00376 -0.00346 -0.01644 PART 1 AFIX 23 H25A 2 0.913507 0.728437 0.861153 31.00000 -1.20000 H25B 2 0.895182 0.669862 0.815133 31.00000 -1.20000 AFIX 23 PART 2 H25C 2 0.928022 0.723113 0.856011 -31.00000 -1.20000 H25D 2 0.874572 0.646646 0.819728 -31.00000 -1.20000 AFIX 0 PART 0 C26 1 0.742548 0.750477 0.821155 11.00000 0.03352 0.04717 = 0.04171 -0.00821 0.00480 -0.01372 AFIX 23 H26A 2 0.780401 0.795063 0.801717 11.00000 -1.20000 H26B 2 0.704898 0.780392 0.847334 11.00000 -1.20000 AFIX 0 C27 1 0.633157 0.704575 0.790677 11.00000 0.02434 0.03914 = 0.04860 -0.00919 0.00452 -0.00156 AFIX 23 H27A 2 0.589841 0.663546 0.810673 11.00000 -1.20000 H27B 2 0.567910 0.747876 0.778436 11.00000 -1.20000 AFIX 0 C28 1 0.680346 0.655473 0.749074 11.00000 0.02074 0.03620 = 0.03552 -0.00193 0.00208 0.00113 AFIX 23 H28A 2 0.750361 0.615317 0.761142 11.00000 -1.20000 H28B 2 0.717735 0.697177 0.727818 11.00000 -1.20000 AFIX 0 SAME 0.005 0.04 C1 > C14 PART 1 C29 1 0.091387 0.534438 0.728981 21.00000 0.02269 0.03513 = 0.02954 0.00421 0.00214 -0.00635 AFIX 23 H29A 2 0.070176 0.480746 0.745445 21.00000 -1.20000 H29B 2 0.017268 0.574720 0.729429 21.00000 -1.20000 AFIX 0 C30 1 0.115026 0.514199 0.678211 21.00000 0.02483 0.04124 = 0.03822 -0.00681 -0.00038 0.00483 AFIX 23 H30A 2 0.139315 0.568025 0.662529 21.00000 -1.20000 H30B 2 0.188802 0.473512 0.678278 21.00000 -1.20000 AFIX 0 C31 1 -0.003230 0.474978 0.650100 21.00000 0.03815 0.04290 = 0.03459 -0.00331 -0.00119 -0.00611 AFIX 23 H31A 2 -0.044258 0.434430 0.671018 21.00000 -1.20000 H31B 2 -0.066330 0.521940 0.641845 21.00000 -1.20000 AFIX 0 C32 1 0.018375 0.427743 0.605525 21.00000 0.05104 0.07205 = 0.05271 -0.01280 0.00370 -0.00759 AFIX 23 H32A 2 -0.066009 0.421880 0.586090 21.00000 -1.20000 H32B 2 0.049974 0.368863 0.613913 21.00000 -1.20000 AFIX 0 C33 1 0.113834 0.470517 0.576021 21.00000 0.05983 0.06442 = 0.04385 -0.01659 0.00459 -0.01034 AFIX 23 H33A 2 0.194633 0.482912 0.596569 21.00000 -1.20000 H33B 2 0.077021 0.526484 0.564442 21.00000 -1.20000 AFIX 0 C34 1 0.148496 0.418176 0.533830 21.00000 0.06334 0.07766 = 0.04372 -0.01679 0.01033 0.00000 AFIX 23 H34A 2 0.074933 0.419791 0.508768 21.00000 -1.20000 H34B 2 0.162947 0.357255 0.543487 21.00000 -1.20000 AFIX 0 C35 1 0.270622 0.452962 0.514067 21.00000 0.05229 0.05528 = 0.03931 -0.00858 0.00846 0.00017 AFIX 23 H35A 2 0.245698 0.500893 0.491986 21.00000 -1.20000 H35B 2 0.329984 0.476614 0.540379 21.00000 -1.20000 AFIX 0 C36 1 0.342368 0.384759 0.488389 21.00000 0.04777 0.04782 = 0.05578 -0.02484 0.00914 -0.01708 AFIX 23 H36A 2 0.420402 0.411347 0.476985 21.00000 -1.20000 H36B 2 0.285538 0.364938 0.460414 21.00000 -1.20000 AFIX 0 C37 1 0.384118 0.306582 0.518890 21.00000 0.05021 0.04462 = 0.06435 -0.01488 0.01559 -0.01369 AFIX 23 H37A 2 0.438150 0.267922 0.501243 21.00000 -1.20000 H37B 2 0.306294 0.273964 0.526132 21.00000 -1.20000 AFIX 0 C38 1 0.461642 0.334733 0.565084 21.00000 0.03539 0.02788 = 0.05083 -0.00838 0.01916 -0.00001 AFIX 23 H38A 2 0.402669 0.367081 0.584016 21.00000 -1.20000 H38B 2 0.489712 0.282218 0.583138 21.00000 -1.20000 AFIX 0 C39 1 0.580697 0.390190 0.560325 21.00000 0.03194 0.03430 = 0.04430 -0.01306 0.01830 -0.00068 AFIX 23 H39A 2 0.643647 0.355763 0.544186 21.00000 -1.20000 H39B 2 0.554280 0.439905 0.539699 21.00000 -1.20000 AFIX 0 C40 1 0.649102 0.424424 0.605989 21.00000 0.03913 0.03057 = 0.04029 -0.00058 0.01418 0.00352 AFIX 23 H40A 2 0.723653 0.460105 0.598462 21.00000 -1.20000 H40B 2 0.684240 0.374903 0.625215 21.00000 -1.20000 AFIX 0 C41 1 0.564234 0.478501 0.635757 21.00000 0.03735 0.02987 = 0.04049 -0.00857 0.00354 0.00510 AFIX 23 H41A 2 0.514333 0.520600 0.614988 21.00000 -1.20000 H41B 2 0.501229 0.440046 0.649333 21.00000 -1.20000 AFIX 0 C42 1 0.642004 0.527288 0.675857 21.00000 0.02777 0.02922 = 0.04433 -0.00448 0.00660 0.00681 AFIX 23 H42A 2 0.704594 0.565193 0.661669 21.00000 -1.20000 H42B 2 0.693260 0.484434 0.695675 21.00000 -1.20000 AFIX 0 SAME 0.005 0.04 C1 > C14 PART 2 C29A 1 0.119035 0.516256 0.721549 -21.00000 0.01516 0.03308 = 0.03230 0.00258 0.00373 0.00470 AFIX 23 H29C 2 0.139942 0.454754 0.728004 -21.00000 -1.20000 H29D 2 0.031650 0.527046 0.731605 -21.00000 -1.20000 AFIX 0 C30A 1 0.112496 0.530605 0.668395 -21.00000 0.02894 0.03321 = 0.03320 0.00143 0.00042 0.00024 AFIX 23 H30C 2 0.073997 0.588063 0.660821 -21.00000 -1.20000 H30D 2 0.201835 0.530761 0.658822 -21.00000 -1.20000 AFIX 0 C31A 1 0.033105 0.462375 0.639865 -21.00000 0.03066 0.03588 = 0.03253 -0.01228 0.00836 0.00000 AFIX 23 H31C 2 0.086206 0.409478 0.638352 -21.00000 -1.20000 H31D 2 -0.043817 0.447580 0.656297 -21.00000 -1.20000 AFIX 0 C32A 1 -0.011533 0.491400 0.590317 -21.00000 0.03391 0.03002 = 0.02916 -0.01268 0.00028 -0.00511 AFIX 23 H32C 2 -0.064428 0.544262 0.592373 -21.00000 -1.20000 H32D 2 -0.069226 0.446216 0.575192 -21.00000 -1.20000 AFIX 0 C33A 1 0.093235 0.510168 0.558224 -21.00000 0.04729 0.04906 = 0.03156 -0.01087 -0.00369 0.00124 AFIX 23 H33C 2 0.155807 0.552280 0.573626 -21.00000 -1.20000 H33D 2 0.053642 0.535883 0.528336 -21.00000 -1.20000 AFIX 0 C34A 1 0.164176 0.427262 0.547667 -21.00000 0.05414 0.06423 = 0.03795 -0.02198 0.00725 -0.00285 AFIX 23 H34C 2 0.100888 0.380023 0.540403 -21.00000 -1.20000 H34D 2 0.223789 0.410132 0.575492 -21.00000 -1.20000 AFIX 0 C35A 1 0.241004 0.443400 0.505360 -21.00000 0.06028 0.06334 = 0.04511 -0.01693 0.01207 -0.00144 AFIX 23 H35C 2 0.180969 0.468983 0.479839 -21.00000 -1.20000 H35D 2 0.308068 0.487366 0.514774 -21.00000 -1.20000 AFIX 0 C36A 1 0.307959 0.367062 0.484741 -21.00000 0.05659 0.05621 = 0.06288 -0.02182 0.01458 -0.01028 AFIX 23 H36C 2 0.346593 0.386720 0.456152 -21.00000 -1.20000 H36D 2 0.241414 0.323129 0.474666 -21.00000 -1.20000 AFIX 0 C37A 1 0.414203 0.324072 0.517855 -21.00000 0.05021 0.04462 = 0.06435 -0.01488 0.01559 -0.01369 AFIX 23 H37C 2 0.468584 0.287366 0.499260 -21.00000 -1.20000 H37D 2 0.373953 0.286565 0.540491 -21.00000 -1.20000 AFIX 0 C38A 1 0.499706 0.391963 0.545049 -21.00000 0.06414 0.05502 = 0.06840 -0.01206 0.00765 -0.00313 AFIX 23 H38C 2 0.570526 0.410622 0.526422 -21.00000 -1.20000 H38D 2 0.447546 0.443145 0.551963 -21.00000 -1.20000 AFIX 0 C39A 1 0.554759 0.348596 0.590488 -21.00000 0.05869 0.04656 = 0.06364 -0.01405 0.00967 0.00536 AFIX 23 H39C 2 0.482071 0.327988 0.607639 -21.00000 -1.20000 H39D 2 0.605921 0.297544 0.582600 -21.00000 -1.20000 AFIX 0 C40A 1 0.640194 0.407331 0.622561 -21.00000 0.04543 0.04293 = 0.05354 -0.01559 0.00209 0.00882 AFIX 23 H40C 2 0.701154 0.438069 0.603729 -21.00000 -1.20000 H40D 2 0.692130 0.372058 0.646555 -21.00000 -1.20000 AFIX 0 C41A 1 0.561070 0.473475 0.647470 -21.00000 0.03584 0.03340 = 0.04510 -0.01133 0.00884 0.00839 AFIX 23 H41C 2 0.505213 0.506950 0.623761 -21.00000 -1.20000 H41D 2 0.504392 0.443379 0.668225 -21.00000 -1.20000 AFIX 0 C42A 1 0.653018 0.534452 0.676858 -21.00000 0.03058 0.02978 = 0.04508 -0.01077 0.00393 0.00672 AFIX 23 H42C 2 0.695400 0.574621 0.656117 -21.00000 -1.20000 H42D 2 0.721099 0.501334 0.696024 -21.00000 -1.20000 AFIX 0 PART 0 C43 1 0.339852 0.410333 0.794498 11.00000 0.07509 0.01991 = 0.04427 0.01147 0.00387 -0.01053 AFIX 137 H43A 2 0.371227 0.411932 0.828141 11.00000 -1.50000 H43B 2 0.361301 0.354367 0.781223 11.00000 -1.50000 H43C 2 0.245495 0.418485 0.790698 11.00000 -1.50000 AFIX 0 C44 1 0.593568 0.429985 0.772250 11.00000 0.07357 0.03713 = 0.07612 0.02092 0.01135 0.03211 AFIX 137 H44A 2 0.589738 0.399883 0.802365 11.00000 -1.50000 H44B 2 0.672279 0.465456 0.773822 11.00000 -1.50000 H44C 2 0.595237 0.387560 0.746774 11.00000 -1.50000 AFIX 0 PART 2 C23A 1 0.833893 0.597314 0.914105 -31.00000 0.03421 0.05953 = 0.04277 0.00316 -0.00252 -0.00336 AFIX 23 H23C 2 0.861742 0.545896 0.897086 -31.00000 -1.20000 H23D 2 0.912965 0.626547 0.928747 -31.00000 -1.20000 AFIX 0 C24A 1 0.761300 0.658716 0.878557 -31.00000 0.03548 0.05540 = 0.04027 -0.00069 -0.00559 -0.00521 AFIX 23 H24C 2 0.728295 0.708504 0.895602 -31.00000 -1.20000 H24D 2 0.685799 0.628338 0.862007 -31.00000 -1.20000 AFIX 0 HKLF 4 REM ptme2_a.res in P2(1)/c REM wR2 = 0.0732, GooF = S = 1.073, Restrained GooF = 1.055 for all data REM R1 = 0.0331 for 7301 Fo > 4sig(Fo) and 0.0378 for all 7997 data REM 566 parameters refined using 801 restraints END WGHT 0.0116 21.1181 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 2.107, deepest hole -2.309, 1-sigma level 0.096 Q1 1 0.4536 0.5270 0.7824 11.00000 0.05 2.11 Q2 1 0.4733 0.5159 0.7383 11.00000 0.05 2.02 Q3 1 0.2996 0.3462 0.5182 11.00000 0.05 0.77 Q4 1 0.4076 0.4652 0.7174 11.00000 0.05 0.66 Q5 1 0.3628 0.5024 0.7178 11.00000 0.05 0.64 Q6 1 0.0022 0.4075 0.5596 11.00000 0.05 0.60 Q7 1 0.4027 0.4935 0.7610 11.00000 0.05 0.60 Q8 1 0.1197 0.3578 0.5421 11.00000 0.05 0.54 Q9 1 0.7267 0.6507 0.8834 11.00000 0.05 0.50 Q10 1 0.4536 0.3529 0.5014 11.00000 0.05 0.48 Q11 1 0.1122 0.4685 0.5212 11.00000 0.05 0.48 Q12 1 0.6100 0.3797 0.6400 11.00000 0.05 0.47 Q13 1 0.1854 0.4058 0.4997 11.00000 0.05 0.41 Q14 1 0.3776 0.4343 0.7783 11.00000 0.05 0.39 Q15 1 0.2400 0.6372 0.7518 11.00000 0.05 0.34 Q16 1 0.4710 0.3433 0.5760 11.00000 0.05 0.34 Q17 1 0.5570 0.4230 0.5460 11.00000 0.05 0.33 Q18 1 0.2741 0.5611 0.7404 11.00000 0.05 0.31 Q19 1 0.6561 0.4007 0.5801 11.00000 0.05 0.31 Q20 1 0.0685 0.7794 0.5784 11.00000 0.05 0.31 ; _shelx_res_checksum 46921 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.42907(2) 0.50961(2) 0.75891(2) 0.02907(6) Uani 1 1 d . . . . . P1 P 0.23795(10) 0.58335(7) 0.75891(4) 0.0270(2) Uani 1 1 d D . . . . P2 P 0.55207(10) 0.59402(7) 0.71507(4) 0.0260(2) Uani 1 1 d D . . . . C1 C 0.2132(4) 0.6950(3) 0.73792(15) 0.0278(9) Uani 1 1 d D . . . . H1A H 0.286323 0.730623 0.752151 0.033 Uiso 1 1 calc R U . . . H1B H 0.216488 0.695643 0.703282 0.033 Uiso 1 1 calc R U . . . C2 C 0.0865(4) 0.7370(3) 0.74891(18) 0.0442(13) Uani 1 1 d D . . . . H2A H 0.013349 0.700200 0.735843 0.053 Uiso 1 1 calc R U . . . H2B H 0.084824 0.738824 0.783611 0.053 Uiso 1 1 calc R U . . . C3 C 0.0651(5) 0.8279(3) 0.72954(15) 0.0435(12) Uani 1 1 d D . . . . H3A H -0.012707 0.852028 0.742352 0.052 Uiso 1 1 calc R U . . . H3B H 0.140196 0.863731 0.741789 0.052 Uiso 1 1 calc R U . . . C4 C 0.0474(4) 0.8371(3) 0.67647(15) 0.0365(11) Uani 1 1 d D . . . . H4A H 0.128253 0.818449 0.663624 0.044 Uiso 1 1 calc R U . . . H4B H 0.034113 0.898963 0.668564 0.044 Uiso 1 1 calc R U . . . C5 C -0.0653(4) 0.7860(3) 0.65225(15) 0.0361(11) Uani 1 1 d D . . . . H5A H -0.137036 0.785840 0.672771 0.043 Uiso 1 1 calc R U . . . H5B H -0.037217 0.725425 0.648723 0.043 Uiso 1 1 calc R U . . . C6 C -0.1165(4) 0.8206(4) 0.60385(16) 0.0480(13) Uani 1 1 d D . . . . H6A H -0.153270 0.878804 0.607890 0.058 Uiso 1 1 calc R U . . . H6B H -0.188040 0.782785 0.590470 0.058 Uiso 1 1 calc R U . . . C7 C -0.0150(5) 0.8266(3) 0.56840(17) 0.0477(13) Uani 1 1 d D . . . . H7A H -0.053932 0.856564 0.539675 0.057 Uiso 1 1 calc R U . . . H7B H 0.058845 0.861936 0.582300 0.057 Uiso 1 1 calc R U . . . C8 C 0.0359(4) 0.7391(3) 0.55436(18) 0.0477(13) Uani 1 1 d D . . . . H8A H -0.038362 0.703905 0.540622 0.057 Uiso 1 1 calc R U . . . H8B H 0.074288 0.709268 0.583205 0.057 Uiso 1 1 calc R U . . . C9 C 0.1376(4) 0.7429(4) 0.51889(17) 0.0502(14) Uani 1 1 d D . . . . H9A H 0.152611 0.683707 0.507427 0.060 Uiso 1 1 calc R U . . . H9B H 0.102965 0.777952 0.491403 0.060 Uiso 1 1 calc R U . . . C10 C 0.2674(4) 0.7810(3) 0.53930(15) 0.0390(11) Uani 1 1 d D . . . . H10A H 0.321584 0.791619 0.513136 0.047 Uiso 1 1 calc R U . . . H10B H 0.251065 0.837519 0.553890 0.047 Uiso 1 1 calc R U . . . C11 C 0.3429(4) 0.7243(3) 0.57597(15) 0.0364(10) Uani 1 1 d D . . . . H11A H 0.284328 0.705868 0.599513 0.044 Uiso 1 1 calc R U . . . H11B H 0.372012 0.671774 0.560231 0.044 Uiso 1 1 calc R U . . . C12 C 0.4601(4) 0.7686(2) 0.60141(14) 0.0293(9) Uani 1 1 d D . . . . H12A H 0.430097 0.817564 0.619812 0.035 Uiso 1 1 calc R U . . . H12B H 0.513916 0.792432 0.577638 0.035 Uiso 1 1 calc R U . . . C13 C 0.5447(4) 0.7095(3) 0.63472(13) 0.0276(9) Uani 1 1 d D . . . . H13A H 0.620182 0.742652 0.649212 0.033 Uiso 1 1 calc R U . . . H13B H 0.577967 0.661670 0.616274 0.033 Uiso 1 1 calc R U . . . C14 C 0.4705(4) 0.6719(2) 0.67383(14) 0.0252(9) Uani 1 1 d D . . . . H14A H 0.391256 0.643797 0.658537 0.030 Uiso 1 1 calc R U . . . H14B H 0.441809 0.720736 0.692636 0.030 Uiso 1 1 calc R U . . . C15 C 0.1905(4) 0.5900(3) 0.81909(14) 0.0339(10) Uani 1 1 d D . . . . H15A H 0.099947 0.611115 0.817829 0.041 Uiso 1 1 calc R U . . . H15B H 0.193201 0.531439 0.833123 0.041 Uiso 1 1 calc R U . . . C16 C 0.2782(4) 0.6497(3) 0.85069(13) 0.0336(10) Uani 1 1 d D . . . . H16A H 0.272248 0.708668 0.837261 0.040 Uiso 1 1 calc R U . . . H16B H 0.369218 0.630095 0.850499 0.040 Uiso 1 1 calc R U . . . C17 C 0.2451(5) 0.6533(3) 0.90166(14) 0.0397(11) Uani 1 1 d D . . . . H17A H 0.304101 0.695109 0.919188 0.048 Uiso 1 1 calc R U . . . H17B H 0.155485 0.675636 0.901792 0.048 Uiso 1 1 calc R U . . . C18 C 0.2545(4) 0.5681(3) 0.92777(16) 0.0391(11) Uani 1 1 d D . . . . H18A H 0.182081 0.530598 0.914764 0.047 Uiso 1 1 calc R U . . . H18B H 0.243180 0.578886 0.961392 0.047 Uiso 1 1 calc R U . . . C19 C 0.3812(4) 0.5200(3) 0.92505(16) 0.0366(10) Uani 1 1 d D . . . . H19A H 0.386641 0.502125 0.891908 0.044 Uiso 1 1 calc R U . . . H19B H 0.379701 0.466867 0.944325 0.044 Uiso 1 1 calc R U . . . C20 C 0.5031(4) 0.5711(3) 0.94173(16) 0.0360(10) Uani 1 1 d D . . . . H20A H 0.498768 0.588892 0.974947 0.043 Uiso 1 1 calc R U . . . H20B H 0.505904 0.624051 0.922403 0.043 Uiso 1 1 calc R U . . . C21 C 0.6273(4) 0.5193(3) 0.93827(18) 0.0432(12) Uani 1 1 d D . . . . H21A H 0.624576 0.467237 0.958292 0.052 Uiso 1 1 calc R U . . . H21B H 0.629013 0.499749 0.905228 0.052 Uiso 1 1 calc R U . . . C22 C 0.7524(5) 0.5680(3) 0.95301(18) 0.0498(13) Uani 1 1 d D U . . . H22A H 0.825589 0.526520 0.954795 0.060 Uiso 0.811(8) 1 calc R U P A 1 H22B H 0.747745 0.591717 0.985083 0.060 Uiso 0.811(8) 1 calc R U P A 1 H22C H 0.807625 0.530689 0.975018 0.060 Uiso 0.189(8) 1 calc R U P A 2 H22D H 0.730160 0.619716 0.970942 0.060 Uiso 0.189(8) 1 calc R U P A 2 C23 C 0.7818(6) 0.6421(4) 0.91992(17) 0.0439(15) Uani 0.811(8) 1 d D U P A 1 H23A H 0.703520 0.678846 0.914487 0.053 Uiso 0.811(8) 1 calc R U P A 1 H23B H 0.851999 0.677940 0.936047 0.053 Uiso 0.811(8) 1 calc R U P A 1 C24 C 0.8225(6) 0.6143(3) 0.87196(18) 0.0421(14) Uani 0.811(8) 1 d D U P A 1 H24A H 0.901151 0.577739 0.876863 0.051 Uiso 0.811(8) 1 calc R U P A 1 H24B H 0.752305 0.579288 0.855143 0.051 Uiso 0.811(8) 1 calc R U P A 1 C25 C 0.8503(4) 0.6918(3) 0.84184(18) 0.0487(13) Uani 1 1 d D U . . . H25A H 0.913507 0.728437 0.861153 0.058 Uiso 0.811(8) 1 calc R U P A 1 H25B H 0.895182 0.669862 0.815133 0.058 Uiso 0.811(8) 1 calc R U P A 1 H25C H 0.928022 0.723113 0.856011 0.058 Uiso 0.189(8) 1 calc R U P A 2 H25D H 0.874572 0.646646 0.819728 0.058 Uiso 0.189(8) 1 calc R U P A 2 C26 C 0.7425(4) 0.7505(3) 0.82115(17) 0.0407(11) Uani 1 1 d D . . . . H26A H 0.780401 0.795063 0.801717 0.049 Uiso 1 1 calc R U . . . H26B H 0.704898 0.780392 0.847334 0.049 Uiso 1 1 calc R U . . . C27 C 0.6332(4) 0.7046(3) 0.79068(16) 0.0373(11) Uani 1 1 d D . . . . H27A H 0.589841 0.663546 0.810673 0.045 Uiso 1 1 calc R U . . . H27B H 0.567910 0.747876 0.778436 0.045 Uiso 1 1 calc R U . . . C28 C 0.6803(4) 0.6555(3) 0.74907(14) 0.0309(10) Uani 1 1 d D . . . . H28A H 0.750361 0.615317 0.761142 0.037 Uiso 1 1 calc R U . . . H28B H 0.717735 0.697177 0.727818 0.037 Uiso 1 1 calc R U . . . C29 C 0.0914(8) 0.5344(6) 0.7290(3) 0.029(2) Uani 0.641(5) 1 d D U P B 1 H29A H 0.070176 0.480746 0.745445 0.035 Uiso 0.641(5) 1 calc R U P B 1 H29B H 0.017268 0.574720 0.729429 0.035 Uiso 0.641(5) 1 calc R U P B 1 C30 C 0.1150(10) 0.5142(7) 0.6782(3) 0.0350(18) Uani 0.641(5) 1 d D U P B 1 H30A H 0.139315 0.568025 0.662529 0.042 Uiso 0.641(5) 1 calc R U P B 1 H30B H 0.188802 0.473512 0.678278 0.042 Uiso 0.641(5) 1 calc R U P B 1 C31 C -0.0032(8) 0.4750(6) 0.6501(3) 0.0389(18) Uani 0.641(5) 1 d D U P B 1 H31A H -0.044258 0.434430 0.671018 0.047 Uiso 0.641(5) 1 calc R U P B 1 H31B H -0.066330 0.521940 0.641845 0.047 Uiso 0.641(5) 1 calc R U P B 1 C32 C 0.0184(8) 0.4277(6) 0.6055(3) 0.0587(19) Uani 0.641(5) 1 d D U P B 1 H32A H -0.066009 0.421880 0.586090 0.070 Uiso 0.641(5) 1 calc R U P B 1 H32B H 0.049974 0.368863 0.613913 0.070 Uiso 0.641(5) 1 calc R U P B 1 C33 C 0.1138(9) 0.4705(6) 0.5760(3) 0.0561(19) Uani 0.641(5) 1 d D U P B 1 H33A H 0.194633 0.482912 0.596569 0.067 Uiso 0.641(5) 1 calc R U P B 1 H33B H 0.077021 0.526484 0.564442 0.067 Uiso 0.641(5) 1 calc R U P B 1 C34 C 0.1485(10) 0.4182(7) 0.5338(3) 0.061(2) Uani 0.641(5) 1 d D U P B 1 H34A H 0.074933 0.419791 0.508768 0.073 Uiso 0.641(5) 1 calc R U P B 1 H34B H 0.162947 0.357255 0.543487 0.073 Uiso 0.641(5) 1 calc R U P B 1 C35 C 0.2706(8) 0.4530(6) 0.5141(4) 0.049(2) Uani 0.641(5) 1 d D U P B 1 H35A H 0.245698 0.500893 0.491986 0.058 Uiso 0.641(5) 1 calc R U P B 1 H35B H 0.329984 0.476614 0.540379 0.058 Uiso 0.641(5) 1 calc R U P B 1 C36 C 0.3424(9) 0.3848(5) 0.4884(3) 0.050(2) Uani 0.641(5) 1 d D U P B 1 H36A H 0.420402 0.411347 0.476985 0.060 Uiso 0.641(5) 1 calc R U P B 1 H36B H 0.285538 0.364938 0.460414 0.060 Uiso 0.641(5) 1 calc R U P B 1 C37 C 0.3841(9) 0.3066(5) 0.5189(3) 0.0524(16) Uani 0.641(5) 1 d D U P B 1 H37A H 0.438150 0.267922 0.501243 0.063 Uiso 0.641(5) 1 calc R U P B 1 H37B H 0.306294 0.273964 0.526132 0.063 Uiso 0.641(5) 1 calc R U P B 1 C38 C 0.4616(6) 0.3347(4) 0.5651(2) 0.0370(15) Uani 0.641(5) 1 d D U P B 1 H38A H 0.402669 0.367081 0.584016 0.044 Uiso 0.641(5) 1 calc R U P B 1 H38B H 0.489712 0.282218 0.583138 0.044 Uiso 0.641(5) 1 calc R U P B 1 C39 C 0.5807(6) 0.3902(4) 0.5603(2) 0.0359(15) Uani 0.641(5) 1 d D U P B 1 H39A H 0.643647 0.355763 0.544186 0.043 Uiso 0.641(5) 1 calc R U P B 1 H39B H 0.554280 0.439905 0.539699 0.043 Uiso 0.641(5) 1 calc R U P B 1 C40 C 0.6491(8) 0.4244(5) 0.6060(2) 0.0360(17) Uani 0.641(5) 1 d D U P B 1 H40A H 0.723653 0.460105 0.598462 0.043 Uiso 0.641(5) 1 calc R U P B 1 H40B H 0.684240 0.374903 0.625215 0.043 Uiso 0.641(5) 1 calc R U P B 1 C41 C 0.5642(12) 0.4785(8) 0.6358(3) 0.036(2) Uani 0.641(5) 1 d D U P B 1 H41A H 0.514333 0.520600 0.614988 0.043 Uiso 0.641(5) 1 calc R U P B 1 H41B H 0.501229 0.440046 0.649333 0.043 Uiso 0.641(5) 1 calc R U P B 1 C42 C 0.6420(13) 0.5273(15) 0.6759(8) 0.0336(19) Uani 0.641(5) 1 d D U P B 1 H42A H 0.704594 0.565193 0.661669 0.040 Uiso 0.641(5) 1 calc R U P B 1 H42B H 0.693260 0.484434 0.695675 0.040 Uiso 0.641(5) 1 calc R U P B 1 C29A C 0.1190(14) 0.5163(11) 0.7215(5) 0.027(3) Uani 0.359(5) 1 d D U P B 2 H29C H 0.139942 0.454754 0.728004 0.032 Uiso 0.359(5) 1 calc R U P B 2 H29D H 0.031650 0.527046 0.731605 0.032 Uiso 0.359(5) 1 calc R U P B 2 C30A C 0.112(2) 0.5306(11) 0.6684(5) 0.032(2) Uani 0.359(5) 1 d D U P B 2 H30C H 0.073997 0.588063 0.660821 0.038 Uiso 0.359(5) 1 calc R U P B 2 H30D H 0.201835 0.530761 0.658822 0.038 Uiso 0.359(5) 1 calc R U P B 2 C31A C 0.0331(13) 0.4624(9) 0.6399(4) 0.033(2) Uani 0.359(5) 1 d D U P B 2 H31C H 0.086206 0.409478 0.638352 0.039 Uiso 0.359(5) 1 calc R U P B 2 H31D H -0.043817 0.447580 0.656297 0.039 Uiso 0.359(5) 1 calc R U P B 2 C32A C -0.0115(10) 0.4914(8) 0.5903(3) 0.031(2) Uani 0.359(5) 1 d D U P B 2 H32C H -0.064428 0.544262 0.592373 0.037 Uiso 0.359(5) 1 calc R U P B 2 H32D H -0.069226 0.446216 0.575192 0.037 Uiso 0.359(5) 1 calc R U P B 2 C33A C 0.0932(12) 0.5102(9) 0.5582(4) 0.043(2) Uani 0.359(5) 1 d D U P B 2 H33C H 0.155807 0.552280 0.573626 0.052 Uiso 0.359(5) 1 calc R U P B 2 H33D H 0.053642 0.535883 0.528336 0.052 Uiso 0.359(5) 1 calc R U P B 2 C34A C 0.1642(18) 0.4273(10) 0.5477(6) 0.052(2) Uani 0.359(5) 1 d D U P B 2 H34C H 0.100888 0.380023 0.540403 0.062 Uiso 0.359(5) 1 calc R U P B 2 H34D H 0.223789 0.410132 0.575492 0.062 Uiso 0.359(5) 1 calc R U P B 2 C35A C 0.2410(19) 0.4434(12) 0.5054(7) 0.056(3) Uani 0.359(5) 1 d D U P B 2 H35C H 0.180969 0.468983 0.479839 0.067 Uiso 0.359(5) 1 calc R U P B 2 H35D H 0.308068 0.487366 0.514774 0.067 Uiso 0.359(5) 1 calc R U P B 2 C36A C 0.3080(16) 0.3671(12) 0.4847(6) 0.058(3) Uani 0.359(5) 1 d D U P B 2 H36C H 0.346593 0.386720 0.456152 0.070 Uiso 0.359(5) 1 calc R U P B 2 H36D H 0.241414 0.323129 0.474666 0.070 Uiso 0.359(5) 1 calc R U P B 2 C37A C 0.4142(16) 0.3241(9) 0.5179(6) 0.0524(16) Uani 0.359(5) 1 d D U P B 2 H37C H 0.468584 0.287366 0.499260 0.063 Uiso 0.359(5) 1 calc R U P B 2 H37D H 0.373953 0.286565 0.540491 0.063 Uiso 0.359(5) 1 calc R U P B 2 C38A C 0.4997(16) 0.3920(9) 0.5450(5) 0.062(2) Uani 0.359(5) 1 d D U P B 2 H38C H 0.570526 0.410622 0.526422 0.075 Uiso 0.359(5) 1 calc R U P B 2 H38D H 0.447546 0.443145 0.551963 0.075 Uiso 0.359(5) 1 calc R U P B 2 C39A C 0.5548(15) 0.3486(8) 0.5905(5) 0.056(2) Uani 0.359(5) 1 d D U P B 2 H39C H 0.482071 0.327988 0.607639 0.067 Uiso 0.359(5) 1 calc R U P B 2 H39D H 0.605921 0.297544 0.582600 0.067 Uiso 0.359(5) 1 calc R U P B 2 C40A C 0.6402(15) 0.4073(10) 0.6226(6) 0.047(3) Uani 0.359(5) 1 d D U P B 2 H40C H 0.701154 0.438069 0.603729 0.057 Uiso 0.359(5) 1 calc R U P B 2 H40D H 0.692130 0.372058 0.646555 0.057 Uiso 0.359(5) 1 calc R U P B 2 C41A C 0.561(2) 0.4735(14) 0.6475(7) 0.038(2) Uani 0.359(5) 1 d D U P B 2 H41C H 0.505213 0.506950 0.623761 0.045 Uiso 0.359(5) 1 calc R U P B 2 H41D H 0.504392 0.443379 0.668225 0.045 Uiso 0.359(5) 1 calc R U P B 2 C42A C 0.653(2) 0.534(3) 0.6769(16) 0.035(3) Uani 0.359(5) 1 d D U P B 2 H42C H 0.695400 0.574621 0.656117 0.042 Uiso 0.359(5) 1 calc R U P B 2 H42D H 0.721099 0.501334 0.696024 0.042 Uiso 0.359(5) 1 calc R U P B 2 C43 C 0.3399(6) 0.4103(3) 0.79450(18) 0.0466(13) Uani 1 1 d . . . . . H43A H 0.371227 0.411932 0.828141 0.070 Uiso 1 1 calc R U . . . H43B H 0.361301 0.354367 0.781223 0.070 Uiso 1 1 calc R U . . . H43C H 0.245495 0.418485 0.790698 0.070 Uiso 1 1 calc R U . . . C44 C 0.5936(6) 0.4300(3) 0.7723(2) 0.0620(17) Uani 1 1 d . . . . . H44A H 0.589738 0.399883 0.802365 0.093 Uiso 1 1 calc R U . . . H44B H 0.672279 0.465456 0.773822 0.093 Uiso 1 1 calc R U . . . H44C H 0.595237 0.387560 0.746774 0.093 Uiso 1 1 calc R U . . . C23A C 0.8339(19) 0.5973(19) 0.9141(7) 0.046(3) Uani 0.189(8) 1 d D U P A 2 H23C H 0.861742 0.545896 0.897086 0.055 Uiso 0.189(8) 1 calc R U P A 2 H23D H 0.912965 0.626547 0.928747 0.055 Uiso 0.189(8) 1 calc R U P A 2 C24A C 0.7613(18) 0.6587(17) 0.8786(7) 0.044(3) Uani 0.189(8) 1 d D U P A 2 H24C H 0.728295 0.708504 0.895602 0.053 Uiso 0.189(8) 1 calc R U P A 2 H24D H 0.685799 0.628338 0.862007 0.053 Uiso 0.189(8) 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 0.03556(10) 0.01469(8) 0.03625(10) 0.00581(7) 0.00002(7) 0.00156(7) P1 0.0230(5) 0.0294(6) 0.0276(6) 0.0085(4) -0.0025(4) -0.0063(4) P2 0.0221(5) 0.0212(5) 0.0347(6) -0.0009(4) 0.0026(4) 0.0048(4) C1 0.023(2) 0.029(2) 0.031(2) 0.0085(18) 0.0042(17) 0.0042(17) C2 0.030(2) 0.062(3) 0.043(3) 0.020(2) 0.012(2) 0.016(2) C3 0.033(3) 0.048(3) 0.050(3) 0.001(2) 0.011(2) 0.015(2) C4 0.031(2) 0.028(2) 0.051(3) 0.013(2) 0.012(2) 0.0084(19) C5 0.029(2) 0.031(2) 0.050(3) 0.005(2) 0.016(2) 0.0078(19) C6 0.035(3) 0.054(3) 0.055(3) 0.001(3) 0.003(2) 0.018(2) C7 0.041(3) 0.062(3) 0.039(3) 0.016(2) -0.002(2) 0.017(2) C8 0.027(2) 0.066(4) 0.050(3) -0.016(3) 0.007(2) -0.008(2) C9 0.035(3) 0.077(4) 0.039(3) -0.013(3) 0.004(2) -0.005(3) C10 0.033(2) 0.054(3) 0.030(2) 0.003(2) 0.005(2) -0.003(2) C11 0.033(2) 0.042(3) 0.035(3) 0.004(2) 0.004(2) -0.010(2) C12 0.033(2) 0.028(2) 0.028(2) -0.0002(17) 0.0080(18) -0.0052(18) C13 0.024(2) 0.026(2) 0.034(2) -0.0037(18) 0.0080(18) -0.0029(17) C14 0.023(2) 0.0191(19) 0.034(2) -0.0010(17) 0.0064(17) 0.0011(16) C15 0.024(2) 0.046(3) 0.031(2) 0.014(2) 0.0001(18) -0.0042(19) C16 0.032(2) 0.039(3) 0.030(2) 0.0066(19) 0.0025(19) -0.0009(19) C17 0.037(3) 0.047(3) 0.035(3) 0.004(2) 0.003(2) 0.002(2) C18 0.037(3) 0.052(3) 0.028(2) 0.004(2) -0.001(2) -0.009(2) C19 0.043(3) 0.034(2) 0.031(2) 0.0055(19) -0.003(2) -0.008(2) C20 0.039(3) 0.035(2) 0.033(3) 0.0031(19) -0.004(2) -0.006(2) C21 0.042(3) 0.041(3) 0.045(3) 0.007(2) 0.001(2) -0.004(2) C22 0.039(3) 0.063(3) 0.045(3) 0.014(2) -0.005(2) -0.005(2) C23 0.035(3) 0.055(3) 0.041(3) 0.005(3) 0.000(2) -0.010(3) C24 0.029(3) 0.053(3) 0.043(3) 0.002(3) 0.000(2) 0.003(2) C25 0.039(3) 0.064(3) 0.041(3) 0.004(2) -0.003(2) -0.016(2) C26 0.034(2) 0.047(3) 0.042(3) -0.008(2) 0.005(2) -0.014(2) C27 0.024(2) 0.039(3) 0.049(3) -0.009(2) 0.005(2) -0.0016(19) C28 0.021(2) 0.036(2) 0.036(2) -0.0019(19) 0.0021(18) 0.0011(18) C29 0.023(4) 0.035(4) 0.030(4) 0.004(3) 0.002(3) -0.006(3) C30 0.025(3) 0.041(4) 0.038(4) -0.007(3) 0.000(3) 0.005(3) C31 0.038(4) 0.043(4) 0.035(3) -0.003(3) -0.001(3) -0.006(3) C32 0.051(4) 0.072(4) 0.053(4) -0.013(4) 0.004(3) -0.008(4) C33 0.060(4) 0.064(4) 0.044(4) -0.017(3) 0.005(3) -0.010(4) C34 0.063(4) 0.078(4) 0.044(4) -0.017(4) 0.010(4) 0.000(4) C35 0.052(4) 0.055(4) 0.039(4) -0.009(3) 0.008(3) 0.000(3) C36 0.048(4) 0.048(4) 0.056(4) -0.025(3) 0.009(3) -0.017(3) C37 0.050(3) 0.045(3) 0.064(3) -0.015(3) 0.016(3) -0.014(3) C38 0.035(3) 0.028(3) 0.051(3) -0.008(3) 0.019(3) 0.000(3) C39 0.032(3) 0.034(3) 0.044(4) -0.013(3) 0.018(3) -0.001(3) C40 0.039(3) 0.031(3) 0.040(4) -0.001(3) 0.014(3) 0.004(3) C41 0.037(3) 0.030(3) 0.040(4) -0.009(3) 0.004(3) 0.005(3) C42 0.028(4) 0.029(4) 0.044(4) -0.004(3) 0.007(4) 0.007(3) C29A 0.015(5) 0.033(6) 0.032(5) 0.003(4) 0.004(4) 0.005(5) C30A 0.029(4) 0.033(5) 0.033(5) 0.001(4) 0.000(4) 0.000(4) C31A 0.031(4) 0.036(4) 0.033(4) -0.012(4) 0.008(4) 0.000(4) C32A 0.034(4) 0.030(4) 0.029(4) -0.013(4) 0.000(3) -0.005(4) C33A 0.047(5) 0.049(5) 0.032(5) -0.011(4) -0.004(4) 0.001(4) C34A 0.054(5) 0.064(5) 0.038(5) -0.022(4) 0.007(4) -0.003(4) C35A 0.060(5) 0.063(5) 0.045(5) -0.017(4) 0.012(4) -0.001(4) C36A 0.057(5) 0.056(5) 0.063(5) -0.022(4) 0.015(4) -0.010(4) C37A 0.050(3) 0.045(3) 0.064(3) -0.015(3) 0.016(3) -0.014(3) C38A 0.064(5) 0.055(4) 0.068(5) -0.012(4) 0.008(4) -0.003(4) C39A 0.059(4) 0.047(4) 0.064(5) -0.014(4) 0.010(4) 0.005(4) C40A 0.045(4) 0.043(5) 0.054(5) -0.016(4) 0.002(5) 0.009(4) C41A 0.036(4) 0.033(4) 0.045(5) -0.011(4) 0.009(4) 0.008(4) C42A 0.031(5) 0.030(5) 0.045(5) -0.011(5) 0.004(5) 0.007(5) C43 0.075(4) 0.020(2) 0.044(3) 0.011(2) 0.004(3) -0.011(2) C44 0.074(4) 0.037(3) 0.076(4) 0.021(3) 0.011(3) 0.032(3) C23A 0.034(5) 0.060(6) 0.043(5) 0.003(5) -0.003(5) -0.003(5) C24A 0.035(5) 0.055(5) 0.040(5) -0.001(5) -0.006(5) -0.005(5) 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' 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 P2 Pt1 P1 104.15(4) . . ? C43 Pt1 P1 86.76(16) . . ? C43 Pt1 P2 167.83(15) . . ? C43 Pt1 C44 82.6(2) . . ? C44 Pt1 P1 167.78(17) . . ? C44 Pt1 P2 87.06(17) . . ? C1 P1 Pt1 124.22(13) . . ? C1 P1 C29A 106.1(6) . . ? C15 P1 Pt1 109.99(15) . . ? C15 P1 C1 102.1(2) . . ? C15 P1 C29A 110.0(5) . . ? C29 P1 Pt1 118.1(3) . . ? C29 P1 C1 99.0(4) . . ? C29 P1 C15 99.8(3) . . ? C29A P1 Pt1 104.1(5) . . ? C14 P2 Pt1 118.80(12) . . ? C14 P2 C28 105.1(2) . . ? C14 P2 C42 102.1(10) . . ? C14 P2 C42A 101.8(19) . . ? C28 P2 Pt1 115.09(15) . . ? C28 P2 C42 103.2(4) . . ? C28 P2 C42A 98.6(8) . . ? C42 P2 Pt1 110.7(8) . . ? C42A P2 Pt1 114.8(15) . . ? P1 C1 H1A 108.4 . . ? P1 C1 H1B 108.4 . . ? H1A C1 H1B 107.5 . . ? C2 C1 P1 115.4(3) . . ? C2 C1 H1A 108.4 . . ? C2 C1 H1B 108.4 . . ? C1 C2 H2A 108.6 . . ? C1 C2 H2B 108.6 . . ? H2A C2 H2B 107.6 . . ? C3 C2 C1 114.7(4) . . ? C3 C2 H2A 108.6 . . ? C3 C2 H2B 108.6 . . ? C2 C3 H3A 108.1 . . ? C2 C3 H3B 108.1 . . ? H3A C3 H3B 107.3 . . ? C4 C3 C2 116.7(4) . . ? C4 C3 H3A 108.1 . . ? C4 C3 H3B 108.1 . . ? C3 C4 H4A 108.6 . . ? C3 C4 H4B 108.6 . . ? C3 C4 C5 114.5(4) . . ? H4A C4 H4B 107.6 . . ? C5 C4 H4A 108.6 . . ? C5 C4 H4B 108.6 . . ? C4 C5 H5A 108.7 . . ? C4 C5 H5B 108.7 . . ? C4 C5 C6 114.1(4) . . ? H5A C5 H5B 107.6 . . ? C6 C5 H5A 108.7 . . ? C6 C5 H5B 108.7 . . ? C5 C6 H6A 108.6 . . ? C5 C6 H6B 108.6 . . ? C5 C6 C7 114.7(4) . . ? H6A C6 H6B 107.6 . . ? C7 C6 H6A 108.6 . . ? C7 C6 H6B 108.6 . . ? C6 C7 H7A 108.9 . . ? C6 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? C8 C7 C6 113.4(4) . . ? C8 C7 H7A 108.9 . . ? C8 C7 H7B 108.9 . . ? C7 C8 H8A 108.6 . . ? C7 C8 H8B 108.6 . . ? C7 C8 C9 114.7(4) . . ? H8A C8 H8B 107.6 . . ? C9 C8 H8A 108.6 . . ? C9 C8 H8B 108.6 . . ? C8 C9 H9A 108.8 . . ? C8 C9 H9B 108.8 . . ? H9A C9 H9B 107.7 . . ? C10 C9 C8 113.6(4) . . ? C10 C9 H9A 108.8 . . ? C10 C9 H9B 108.8 . . ? C9 C10 H10A 108.7 . . ? C9 C10 H10B 108.7 . . ? H10A C10 H10B 107.6 . . ? C11 C10 C9 114.2(4) . . ? C11 C10 H10A 108.7 . . ? C11 C10 H10B 108.7 . . ? C10 C11 H11A 108.9 . . ? C10 C11 H11B 108.9 . . ? H11A C11 H11B 107.7 . . ? C12 C11 C10 113.5(3) . . ? C12 C11 H11A 108.9 . . ? C12 C11 H11B 108.9 . . ? C11 C12 H12A 108.7 . . ? C11 C12 H12B 108.7 . . ? C11 C12 C13 114.0(3) . . ? H12A C12 H12B 107.6 . . ? C13 C12 H12A 108.7 . . ? C13 C12 H12B 108.7 . . ? C12 C13 H13A 109.1 . . ? C12 C13 H13B 109.1 . . ? C12 C13 C14 112.5(3) . . ? H13A C13 H13B 107.8 . . ? C14 C13 H13A 109.1 . . ? C14 C13 H13B 109.1 . . ? P2 C14 H14A 107.6 . . ? P2 C14 H14B 107.6 . . ? C13 C14 P2 119.1(3) . . ? C13 C14 H14A 107.6 . . ? C13 C14 H14B 107.6 . . ? H14A C14 H14B 107.0 . . ? P1 C15 H15A 109.1 . . ? P1 C15 H15B 109.1 . . ? H15A C15 H15B 107.8 . . ? C16 C15 P1 112.7(3) . . ? C16 C15 H15A 109.1 . . ? C16 C15 H15B 109.1 . . ? C15 C16 H16A 108.8 . . ? C15 C16 H16B 108.8 . . ? C15 C16 C17 113.9(4) . . ? H16A C16 H16B 107.7 . . ? C17 C16 H16A 108.8 . . ? C17 C16 H16B 108.8 . . ? C16 C17 H17A 108.5 . . ? C16 C17 H17B 108.5 . . ? H17A C17 H17B 107.5 . . ? C18 C17 C16 115.2(4) . . ? C18 C17 H17A 108.5 . . ? C18 C17 H17B 108.5 . . ? C17 C18 H18A 108.6 . . ? C17 C18 H18B 108.6 . . ? C17 C18 C19 114.6(4) . . ? H18A C18 H18B 107.6 . . ? C19 C18 H18A 108.6 . . ? C19 C18 H18B 108.6 . . ? C18 C19 H19A 108.5 . . ? C18 C19 H19B 108.5 . . ? C18 C19 C20 115.0(4) . . ? H19A C19 H19B 107.5 . . ? C20 C19 H19A 108.5 . . ? C20 C19 H19B 108.5 . . ? C19 C20 H20A 109.1 . . ? C19 C20 H20B 109.1 . . ? C19 C20 C21 112.5(3) . . ? H20A C20 H20B 107.8 . . ? C21 C20 H20A 109.1 . . ? C21 C20 H20B 109.1 . . ? C20 C21 H21A 108.5 . . ? C20 C21 H21B 108.5 . . ? H21A C21 H21B 107.5 . . ? C22 C21 C20 115.0(4) . . ? C22 C21 H21A 108.5 . . ? C22 C21 H21B 108.5 . . ? C21 C22 H22A 108.6 . . ? C21 C22 H22B 108.6 . . ? C21 C22 H22C 107.9 . . ? C21 C22 H22D 107.9 . . ? C21 C22 C23 114.7(4) . . ? C21 C22 C23A 117.7(11) . . ? H22A C22 H22B 107.6 . . ? H22C C22 H22D 107.2 . . ? C23 C22 H22A 108.6 . . ? C23 C22 H22B 108.6 . . ? C23A C22 H22C 107.9 . . ? C23A C22 H22D 107.9 . . ? C22 C23 H23A 108.5 . . ? C22 C23 H23B 108.5 . . ? H23A C23 H23B 107.5 . . ? C24 C23 C22 115.2(5) . . ? C24 C23 H23A 108.5 . . ? C24 C23 H23B 108.5 . . ? C23 C24 H24A 109.3 . . ? C23 C24 H24B 109.3 . . ? H24A C24 H24B 108.0 . . ? C25 C24 C23 111.4(4) . . ? C25 C24 H24A 109.3 . . ? C25 C24 H24B 109.3 . . ? C24 C25 H25A 107.0 . . ? C24 C25 H25B 107.0 . . ? H25A C25 H25B 106.7 . . ? H25C C25 H25D 110.9 . . ? C26 C25 C24 121.4(4) . . ? C26 C25 H25A 107.0 . . ? C26 C25 H25B 107.0 . . ? C26 C25 H25C 113.7 . . ? C26 C25 H25D 113.7 . . ? C26 C25 C24A 89.8(9) . . ? C24A C25 H25C 113.7 . . ? C24A C25 H25D 113.7 . . ? C25 C26 H26A 108.6 . . ? C25 C26 H26B 108.6 . . ? C25 C26 C27 114.6(4) . . ? H26A C26 H26B 107.6 . . ? C27 C26 H26A 108.6 . . ? C27 C26 H26B 108.6 . . ? C26 C27 H27A 108.9 . . ? C26 C27 H27B 108.9 . . ? H27A C27 H27B 107.7 . . ? C28 C27 C26 113.2(3) . . ? C28 C27 H27A 108.9 . . ? C28 C27 H27B 108.9 . . ? P2 C28 H28A 108.9 . . ? P2 C28 H28B 108.9 . . ? C27 C28 P2 113.4(3) . . ? C27 C28 H28A 108.9 . . ? C27 C28 H28B 108.9 . . ? H28A C28 H28B 107.7 . . ? P1 C29 H29A 109.9 . . ? P1 C29 H29B 109.9 . . ? H29A C29 H29B 108.3 . . ? C30 C29 P1 108.8(5) . . ? C30 C29 H29A 109.9 . . ? C30 C29 H29B 109.9 . . ? C29 C30 H30A 109.1 . . ? C29 C30 H30B 109.1 . . ? H30A C30 H30B 107.8 . . ? C31 C30 C29 112.6(7) . . ? C31 C30 H30A 109.1 . . ? C31 C30 H30B 109.1 . . ? C30 C31 H31A 108.0 . . ? C30 C31 H31B 108.0 . . ? H31A C31 H31B 107.2 . . ? C32 C31 C30 117.3(7) . . ? C32 C31 H31A 108.0 . . ? C32 C31 H31B 108.0 . . ? C31 C32 H32A 108.6 . . ? C31 C32 H32B 108.6 . . ? C31 C32 C33 114.6(7) . . ? H32A C32 H32B 107.6 . . ? C33 C32 H32A 108.6 . . ? C33 C32 H32B 108.6 . . ? C32 C33 H33A 108.5 . . ? C32 C33 H33B 108.5 . . ? C32 C33 C34 115.1(7) . . ? H33A C33 H33B 107.5 . . ? C34 C33 H33A 108.5 . . ? C34 C33 H33B 108.5 . . ? C33 C34 H34A 109.3 . . ? C33 C34 H34B 109.3 . . ? C33 C34 C35 111.8(7) . . ? H34A C34 H34B 107.9 . . ? C35 C34 H34A 109.3 . . ? C35 C34 H34B 109.3 . . ? C34 C35 H35A 108.9 . . ? C34 C35 H35B 108.9 . . ? H35A C35 H35B 107.8 . . ? C36 C35 C34 113.1(7) . . ? C36 C35 H35A 108.9 . . ? C36 C35 H35B 108.9 . . ? C35 C36 H36A 108.8 . . ? C35 C36 H36B 108.8 . . ? C35 C36 C37 113.7(8) . . ? H36A C36 H36B 107.7 . . ? C37 C36 H36A 108.8 . . ? C37 C36 H36B 108.8 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? C36 C37 C38 110.8(7) . . ? H37A C37 H37B 108.1 . . ? C38 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? C37 C38 H38A 108.2 . . ? C37 C38 H38B 108.2 . . ? H38A C38 H38B 107.4 . . ? C39 C38 C37 116.3(6) . . ? C39 C38 H38A 108.2 . . ? C39 C38 H38B 108.2 . . ? C38 C39 H39A 108.3 . . ? C38 C39 H39B 108.3 . . ? H39A C39 H39B 107.4 . . ? C40 C39 C38 115.8(6) . . ? C40 C39 H39A 108.3 . . ? C40 C39 H39B 108.3 . . ? C39 C40 H40A 108.5 . . ? C39 C40 H40B 108.5 . . ? C39 C40 C41 115.0(6) . . ? H40A C40 H40B 107.5 . . ? C41 C40 H40A 108.5 . . ? C41 C40 H40B 108.5 . . ? C40 C41 H41A 108.9 . . ? C40 C41 H41B 108.9 . . ? H41A C41 H41B 107.7 . . ? C42 C41 C40 113.3(7) . . ? C42 C41 H41A 108.9 . . ? C42 C41 H41B 108.9 . . ? P2 C42 H42A 107.8 . . ? P2 C42 H42B 107.8 . . ? C41 C42 P2 118.0(8) . . ? C41 C42 H42A 107.8 . . ? C41 C42 H42B 107.8 . . ? H42A C42 H42B 107.1 . . ? P1 C29A H29C 108.2 . . ? P1 C29A H29D 108.2 . . ? H29C C29A H29D 107.3 . . ? C30A C29A P1 116.5(10) . . ? C30A C29A H29C 108.2 . . ? C30A C29A H29D 108.2 . . ? C29A C30A H30C 108.9 . . ? C29A C30A H30D 108.9 . . ? H30C C30A H30D 107.7 . . ? C31A C30A C29A 113.3(10) . . ? C31A C30A H30C 108.9 . . ? C31A C30A H30D 108.9 . . ? C30A C31A H31C 109.0 . . ? C30A C31A H31D 109.0 . . ? H31C C31A H31D 107.8 . . ? C32A C31A C30A 113.0(10) . . ? C32A C31A H31C 109.0 . . ? C32A C31A H31D 109.0 . . ? C31A C32A H32C 108.1 . . ? C31A C32A H32D 108.1 . . ? C31A C32A C33A 116.8(10) . . ? H32C C32A H32D 107.3 . . ? C33A C32A H32C 108.1 . . ? C33A C32A H32D 108.1 . . ? C32A C33A H33C 109.6 . . ? C32A C33A H33D 109.6 . . ? C32A C33A C34A 110.2(10) . . ? H33C C33A H33D 108.1 . . ? C34A C33A H33C 109.6 . . ? C34A C33A H33D 109.6 . . ? C33A C34A H34C 110.0 . . ? C33A C34A H34D 110.0 . . ? C33A C34A C35A 108.5(10) . . ? H34C C34A H34D 108.4 . . ? C35A C34A H34C 110.0 . . ? C35A C34A H34D 110.0 . . ? C34A C35A H35C 107.8 . . ? C34A C35A H35D 107.8 . . ? H35C C35A H35D 107.1 . . ? C36A C35A C34A 118.1(13) . . ? C36A C35A H35C 107.8 . . ? C36A C35A H35D 107.8 . . ? C35A C36A H36C 108.4 . . ? C35A C36A H36D 108.4 . . ? C35A C36A C37A 115.4(13) . . ? H36C C36A H36D 107.5 . . ? C37A C36A H36C 108.4 . . ? C37A C36A H36D 108.4 . . ? C36A C37A H37C 109.5 . . ? C36A C37A H37D 109.5 . . ? C36A C37A C38A 110.8(11) . . ? H37C C37A H37D 108.1 . . ? C38A C37A H37C 109.5 . . ? C38A C37A H37D 109.5 . . ? C37A C38A H38C 110.5 . . ? C37A C38A H38D 110.5 . . ? H38C C38A H38D 108.7 . . ? C39A C38A C37A 106.0(10) . . ? C39A C38A H38C 110.5 . . ? C39A C38A H38D 110.5 . . ? C38A C39A H39C 108.9 . . ? C38A C39A H39D 108.9 . . ? H39C C39A H39D 107.7 . . ? C40A C39A C38A 113.3(11) . . ? C40A C39A H39C 108.9 . . ? C40A C39A H39D 108.9 . . ? C39A C40A H40C 109.2 . . ? C39A C40A H40D 109.2 . . ? C39A C40A C41A 112.0(12) . . ? H40C C40A H40D 107.9 . . ? C41A C40A H40C 109.2 . . ? C41A C40A H40D 109.2 . . ? C40A C41A H41C 109.8 . . ? C40A C41A H41D 109.8 . . ? H41C C41A H41D 108.2 . . ? C42A C41A C40A 109.5(11) . . ? C42A C41A H41C 109.8 . . ? C42A C41A H41D 109.8 . . ? P2 C42A H42C 110.5 . . ? P2 C42A H42D 110.5 . . ? C41A C42A P2 106.0(11) . . ? C41A C42A H42C 110.5 . . ? C41A C42A H42D 110.5 . . ? H42C C42A H42D 108.7 . . ? Pt1 C43 H43A 109.5 . . ? Pt1 C43 H43B 109.5 . . ? Pt1 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? Pt1 C44 H44A 109.5 . . ? Pt1 C44 H44B 109.5 . . ? Pt1 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C22 C23A H23C 108.9 . . ? C22 C23A H23D 108.9 . . ? C22 C23A C24A 113.2(11) . . ? H23C C23A H23D 107.7 . . ? C24A C23A H23C 108.9 . . ? C24A C23A H23D 108.9 . . ? C25 C24A H24C 109.3 . . ? C25 C24A H24D 109.3 . . ? C23A C24A C25 111.5(11) . . ? C23A C24A H24C 109.3 . . ? C23A C24A H24D 109.3 . . ? H24C C24A H24D 108.0 . . ? 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 2.2844(11) . ? Pt1 P2 2.2818(11) . ? Pt1 C43 2.105(4) . ? Pt1 C44 2.106(5) . ? P1 C1 1.839(4) . ? P1 C15 1.832(4) . ? P1 C29 1.828(7) . ? P1 C29A 1.861(12) . ? P2 C14 1.829(4) . ? P2 C28 1.830(4) . ? P2 C42 1.841(8) . ? P2 C42A 1.832(13) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.524(4) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.520(5) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 C4 1.510(5) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C4 C5 1.517(5) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C5 C6 1.523(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C6 C7 1.531(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C8 1.522(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C9 1.532(5) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.528(5) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.520(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.513(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.528(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.530(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.525(5) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.525(5) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.513(5) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C19 1.517(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.524(5) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 C21 1.527(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C22 1.521(5) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 H22C 0.9900 . ? C22 H22D 0.9900 . ? C22 C23 1.534(5) . ? C22 C23A 1.527(8) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 C24 1.530(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 C25 1.520(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 H25C 0.9900 . ? C25 H25D 0.9900 . ? C25 C26 1.512(5) . ? C25 C24A 1.548(8) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 C27 1.531(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.528(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C30 1.522(5) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C31 1.520(5) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 C32 1.501(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C33 1.512(6) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C34 1.521(5) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C34 C35 1.532(6) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C35 C36 1.520(5) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C36 C37 1.527(5) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C37 C38 1.533(5) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C38 C39 1.519(5) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39 C40 1.512(5) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C40 C41 1.530(5) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C41 C42 1.529(5) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C29A H29C 0.9900 . ? C29A H29D 0.9900 . ? C29A C30A 1.524(5) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C30A C31A 1.522(6) . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C31A C32A 1.508(6) . ? C32A H32C 0.9900 . ? C32A H32D 0.9900 . ? C32A C33A 1.515(6) . ? C33A H33C 0.9900 . ? C33A H33D 0.9900 . ? C33A C34A 1.524(6) . ? C34A H34C 0.9900 . ? C34A H34D 0.9900 . ? C34A C35A 1.529(6) . ? C35A H35C 0.9900 . ? C35A H35D 0.9900 . ? C35A C36A 1.518(6) . ? C36A H36C 0.9900 . ? C36A H36D 0.9900 . ? C36A C37A 1.527(6) . ? C37A H37C 0.9900 . ? C37A H37D 0.9900 . ? C37A C38A 1.533(6) . ? C38A H38C 0.9900 . ? C38A H38D 0.9900 . ? C38A C39A 1.517(6) . ? C39A H39C 0.9900 . ? C39A H39D 0.9900 . ? C39A C40A 1.510(6) . ? C40A H40C 0.9900 . ? C40A H40D 0.9900 . ? C40A C41A 1.530(5) . ? C41A H41C 0.9900 . ? C41A H41D 0.9900 . ? C41A C42A 1.529(6) . ? C42A H42C 0.9900 . ? C42A H42D 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C23A H23C 0.9900 . ? C23A H23D 0.9900 . ? C23A C24A 1.530(8) . ? C24A H24C 0.9900 . ? C24A H24D 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 C1 C2 -169.8(3) . . . . ? Pt1 P1 C15 C16 70.2(3) . . . . ? Pt1 P1 C29 C30 -55.2(9) . . . . ? Pt1 P1 C29A C30A -84.4(16) . . . . ? Pt1 P2 C14 C13 -162.5(3) . . . . ? Pt1 P2 C28 C27 -48.9(4) . . . . ? Pt1 P2 C42 C41 67(2) . . . . ? Pt1 P2 C42A C41A 53(4) . . . . ? P1 C1 C2 C3 -177.6(3) . . . . ? P1 C15 C16 C17 -177.3(3) . . . . ? P1 C29 C30 C31 -178.7(7) . . . . ? P1 C29A C30A C31A 168.9(12) . . . . ? C1 P1 C15 C16 -63.4(3) . . . . ? C1 P1 C29 C30 81.7(8) . . . . ? C1 P1 C29A C30A 48.1(16) . . . . ? C1 C2 C3 C4 65.8(6) . . . . ? C2 C3 C4 C5 58.2(5) . . . . ? C3 C4 C5 C6 157.1(4) . . . . ? C4 C5 C6 C7 57.1(6) . . . . ? C5 C6 C7 C8 65.9(6) . . . . ? C6 C7 C8 C9 180.0(4) . . . . ? C7 C8 C9 C10 69.0(6) . . . . ? C8 C9 C10 C11 69.1(6) . . . . ? C9 C10 C11 C12 -170.8(4) . . . . ? C10 C11 C12 C13 -174.1(4) . . . . ? C11 C12 C13 C14 -60.4(5) . . . . ? C12 C13 C14 P2 176.1(3) . . . . ? C14 P2 C28 C27 83.7(4) . . . . ? C14 P2 C42 C41 -60(2) . . . . ? C14 P2 C42A C41A -76(3) . . . . ? C15 P1 C1 C2 -45.1(4) . . . . ? C15 P1 C29 C30 -174.2(7) . . . . ? C15 P1 C29A C30A 157.8(14) . . . . ? C15 C16 C17 C18 60.5(5) . . . . ? C16 C17 C18 C19 50.6(6) . . . . ? C17 C18 C19 C20 55.6(5) . . . . ? C18 C19 C20 C21 179.9(4) . . . . ? C19 C20 C21 C22 178.2(4) . . . . ? C20 C21 C22 C23 -68.0(6) . . . . ? C20 C21 C22 C23A -106.2(12) . . . . ? C21 C22 C23 C24 -71.6(7) . . . . ? C21 C22 C23A C24A 60(3) . . . . ? C22 C23 C24 C25 -179.6(4) . . . . ? C22 C23A C24A C25 176.0(18) . . . . ? C23 C24 C25 C26 -70.1(7) . . . . ? C24 C25 C26 C27 -55.9(7) . . . . ? C25 C26 C27 C28 -58.0(6) . . . . ? C26 C25 C24A C23A -175(2) . . . . ? C26 C27 C28 P2 175.8(3) . . . . ? C28 P2 C14 C13 67.0(3) . . . . ? C28 P2 C42 C41 -169.3(18) . . . . ? C28 P2 C42A C41A 176(3) . . . . ? C29 P1 C1 C2 57.0(4) . . . . ? C29 P1 C15 C16 -164.9(4) . . . . ? C29 C30 C31 C32 -161.6(9) . . . . ? C30 C31 C32 C33 -40.8(13) . . . . ? C31 C32 C33 C34 173.2(10) . . . . ? C32 C33 C34 C35 -164.3(9) . . . . ? C33 C34 C35 C36 154.3(9) . . . . ? C34 C35 C36 C37 -57.8(11) . . . . ? C35 C36 C37 C38 -53.1(10) . . . . ? C36 C37 C38 C39 -55.8(10) . . . . ? C37 C38 C39 C40 174.5(7) . . . . ? C38 C39 C40 C41 -57.4(10) . . . . ? C39 C40 C41 C42 -167.9(15) . . . . ? C40 C41 C42 P2 -179.2(13) . . . . ? C42 P2 C14 C13 -40.5(6) . . . . ? C42 P2 C28 C27 -169.6(11) . . . . ? C29A P1 C1 C2 70.0(6) . . . . ? C29A P1 C15 C16 -175.7(7) . . . . ? C29A C30A C31A C32A 160.4(15) . . . . ? C30A C31A C32A C33A 63.4(18) . . . . ? C31A C32A C33A C34A 66.7(16) . . . . ? C32A C33A C34A C35A 164.5(14) . . . . ? C33A C34A C35A C36A -173.3(14) . . . . ? C34A C35A C36A C37A -63(2) . . . . ? C35A C36A C37A C38A -43(2) . . . . ? C36A C37A C38A C39A 153.9(16) . . . . ? C37A C38A C39A C40A -178.8(14) . . . . ? C38A C39A C40A C41A 75(2) . . . . ? C39A C40A C41A C42A -176(3) . . . . ? C40A C41A C42A P2 -168(2) . . . . ? C42A P2 C14 C13 -35.4(8) . . . . ? C42A P2 C28 C27 -171(2) . . . . ? C24A C25 C26 C27 -75.6(12) . . . . ?