# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_date 'Wed May 18 15:32:45 2005' _audit_creation_method 'by teXsan' _audit_update_record ? _publ_contact_author_name 'Hitoshi Kuniyasu' _publ_contact_author_address ; Applied Chemistry Osaka University 2-1 Yamadaoka Suita Osaka 565-0871 JAPAN ; _publ_contact_author_email KUNI@CHEM.ENG.OSAKA-U.AC.JP _publ_section_title ; "beta-cis-SAr effect" on decarbonylation from alpha,beta-unsaturated acyl and aroyl complexes ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; loop_ _publ_author_name 'Hitoshi Kuniyasu' 'Takamichi Kajiura' 'Nobuaki Kambe' 'Tomohiro Kato' 'Masanori Kinomoto' 'Hideo Kurosawa' ; Y.Minami ; 'Atsushi Ohtaka' 'Jun Terao' #------------------------------------------------------------------------------ data_040528 _database_code_depnum_ccdc_archive 'CCDC 288986' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C41 H35 O P Pt S2 ' _chemical_formula_moiety 'C41 H35 O P Pt S2 ' _chemical_formula_weight 833.91 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.5969(5) _cell_length_b 11.1578(3) _cell_length_c 19.2187(6) _cell_angle_alpha 83.794(2) _cell_angle_beta 89.248(5) _cell_angle_gamma 68.512(3) _cell_volume 1902.9(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10796 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 272.7 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.455 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 3.853 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.360 _exptl_absorpt_correction_T_max 0.561 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.00 _diffrn_reflns_number 18020 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9886 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9886 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 #------------------------------------------------------------------------------ # REFINEMENT DATA gIt is possible that methyl H atoms at C(14) and C(21) #of the two C6H4Me-p groups are incorrectly oriented.h _refine_special_details ; Refinement using reflections with F^2^ > 1.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8619 _reflns_number_gt 7440 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0589 _refine_ls_wR_factor_ref 0.1717 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 7855 _refine_ls_number_parameters 415 _refine_ls_goodness_of_fit_ref 2.589 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0011 _refine_diff_density_max 4.18 _refine_diff_density_min -1.55 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pt Pt -1.703 8.390 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.46949(4) 0.17206(3) 0.24173(2) 0.03508(9) Uani 1.00 d . . . S(1) S 0.5583(3) 0.2130(2) 0.1298(1) 0.0592(7) Uani 1.00 d . . . S(2) S 0.6200(2) -0.0462(2) 0.25547(10) 0.0347(5) Uani 1.00 d . . . P P 0.3062(2) 0.3798(2) 0.2346(1) 0.0348(5) Uani 1.00 d . . . O O 0.2966(9) 0.2060(7) 0.3694(4) 0.059(2) Uani 1.00 d . . . C(1) C 0.398(1) 0.1354(9) 0.3382(5) 0.044(2) Uani 1.00 d . . . C(2) C 0.484(1) 0.0039(9) 0.3757(4) 0.045(2) Uani 1.00 d . . . C(3) C 0.591(1) -0.0886(9) 0.3460(5) 0.041(2) Uani 1.00 d . . . C(4) C 0.678(1) -0.2206(8) 0.3776(4) 0.040(2) Uani 1.00 d . . . C(5) C 0.702(1) -0.245(1) 0.4499(5) 0.055(3) Uani 1.00 d . . . C(6) C 0.779(1) -0.367(1) 0.4808(5) 0.059(3) Uani 1.00 d . . . C(7) C 0.838(1) -0.468(1) 0.4412(6) 0.062(3) Uani 1.00 d . . . C(8) C 0.818(1) -0.4445(10) 0.3683(6) 0.059(3) Uani 1.00 d . . . C(9) C 0.740(1) -0.3244(9) 0.3378(5) 0.049(3) Uani 1.00 d . . . C(10) C 0.8131(9) -0.0650(7) 0.2580(4) 0.035(2) Uani 1.00 d . . . C(11) C 0.870(1) -0.0111(10) 0.3040(5) 0.049(3) Uani 1.00 d . . . C(12) C 1.019(1) -0.027(1) 0.3014(6) 0.062(4) Uani 1.00 d . . . C(13) C 1.110(1) -0.0942(10) 0.2521(6) 0.055(3) Uani 1.00 d . . . C(14) C 1.274(1) -0.110(1) 0.2493(10) 0.091(5) Uani 1.00 d . . . C(15) C 1.050(1) -0.150(1) 0.2045(6) 0.056(3) Uani 1.00 d . . . C(16) C 0.903(1) -0.1377(9) 0.2063(5) 0.046(2) Uani 1.00 d . . . C(17) C 0.649(1) 0.0674(9) 0.0916(4) 0.044(2) Uani 1.00 d . . . C(18) C 0.584(1) -0.024(1) 0.0843(5) 0.055(3) Uani 1.00 d . . . C(19) C 0.658(1) -0.132(1) 0.0509(5) 0.058(3) Uani 1.00 d . . . C(20) C 0.793(2) -0.152(1) 0.0230(6) 0.067(4) Uani 1.00 d . . . C(21) C 0.869(2) -0.272(2) -0.022(1) 0.114(7) Uani 1.00 d . . . C(22) C 0.855(2) -0.064(1) 0.0270(7) 0.075(4) Uani 1.00 d . . . C(23) C 0.785(1) 0.048(1) 0.0617(7) 0.066(4) Uani 1.00 d . . . C(24) C 0.340(1) 0.4909(8) 0.1640(5) 0.041(2) Uani 1.00 d . . . C(25) C 0.296(1) 0.493(1) 0.0965(5) 0.059(3) Uani 1.00 d . . . C(26) C 0.323(2) 0.580(1) 0.0433(6) 0.076(4) Uani 1.00 d . . . C(27) C 0.400(1) 0.650(1) 0.0549(6) 0.066(4) Uani 1.00 d . . . C(28) C 0.447(1) 0.648(1) 0.1238(7) 0.064(3) Uani 1.00 d . . . C(29) C 0.419(1) 0.5671(9) 0.1779(5) 0.048(3) Uani 1.00 d . . . C(30) C 0.1144(10) 0.3946(8) 0.2175(4) 0.040(2) Uani 1.00 d . . . C(31) C 0.075(1) 0.288(1) 0.2281(6) 0.054(3) Uani 1.00 d . . . C(32) C -0.069(1) 0.297(1) 0.2093(7) 0.066(4) Uani 1.00 d . . . C(33) C -0.172(1) 0.411(1) 0.1801(7) 0.067(4) Uani 1.00 d . . . C(34) C -0.134(1) 0.518(1) 0.1709(6) 0.063(3) Uani 1.00 d . . . C(35) C 0.007(1) 0.5110(9) 0.1895(6) 0.051(3) Uani 1.00 d . . . C(36) C 0.309(1) 0.4616(8) 0.3114(4) 0.041(2) Uani 1.00 d . . . C(37) C 0.186(1) 0.5631(10) 0.3307(5) 0.052(3) Uani 1.00 d . . . C(38) C 0.202(2) 0.632(1) 0.3819(6) 0.073(4) Uani 1.00 d . . . C(39) C 0.337(2) 0.605(1) 0.4152(6) 0.074(4) Uani 1.00 d . . . C(40) C 0.457(2) 0.505(2) 0.3977(7) 0.080(5) Uani 1.00 d . . . C(41) C 0.444(1) 0.431(1) 0.3464(5) 0.056(3) Uani 1.00 d . . . H(1) H 0.4594 -0.0146 0.4231 0.0545 Uiso 1.00 calc . . . H(2) H 0.6628 -0.1745 0.4781 0.0660 Uiso 1.00 calc . . . H(3) H 0.7928 -0.3843 0.5307 0.0730 Uiso 1.00 calc . . . H(4) H 0.8910 -0.5525 0.4638 0.0736 Uiso 1.00 calc . . . H(5) H 0.8603 -0.5154 0.3404 0.0691 Uiso 1.00 calc . . . H(6) H 0.7272 -0.3097 0.2879 0.0592 Uiso 1.00 calc . . . H(7) H 0.8067 0.0376 0.3383 0.0585 Uiso 1.00 calc . . . H(8) H 1.0594 0.0099 0.3351 0.0754 Uiso 1.00 calc . . . H(9) H 1.3356 -0.2009 0.2560 0.1061 Uiso 1.00 calc . . . H(10) H 1.2950 -0.0753 0.2044 0.1061 Uiso 1.00 calc . . . H(11) H 1.2985 -0.0681 0.2845 0.1061 Uiso 1.00 calc . . . H(12) H 1.1143 -0.1972 0.1704 0.0666 Uiso 1.00 calc . . . H(13) H 0.8614 -0.1760 0.1736 0.0551 Uiso 1.00 calc . . . H(14) H 0.4856 -0.0106 0.1026 0.0653 Uiso 1.00 calc . . . H(15) H 0.6136 -0.1955 0.0470 0.0699 Uiso 1.00 calc . . . H(16) H 0.8132 -0.3276 -0.0200 0.1373 Uiso 1.00 calc . . . H(17) H 0.8772 -0.2426 -0.0698 0.1373 Uiso 1.00 calc . . . H(18) H 0.9695 -0.3240 -0.0038 0.1373 Uiso 1.00 calc . . . H(19) H 0.9530 -0.0794 0.0081 0.0872 Uiso 1.00 calc . . . H(20) H 0.8308 0.1122 0.0634 0.0782 Uiso 1.00 calc . . . H(21) H 0.2479 0.4345 0.0854 0.0689 Uiso 1.00 calc . . . H(22) H 0.2810 0.5868 -0.0031 0.0896 Uiso 1.00 calc . . . H(23) H 0.4251 0.7020 0.0171 0.0780 Uiso 1.00 calc . . . H(24) H 0.4979 0.7049 0.1343 0.0778 Uiso 1.00 calc . . . H(25) H 0.4547 0.5642 0.2253 0.0578 Uiso 1.00 calc . . . H(26) H 0.1469 0.2060 0.2478 0.0645 Uiso 1.00 calc . . . H(27) H -0.0970 0.2221 0.2184 0.0779 Uiso 1.00 calc . . . H(28) H -0.2694 0.4147 0.1653 0.0793 Uiso 1.00 calc . . . H(29) H -0.2066 0.5992 0.1513 0.0768 Uiso 1.00 calc . . . H(30) H 0.0315 0.5873 0.1832 0.0614 Uiso 1.00 calc . . . H(31) H 0.0894 0.5840 0.3083 0.0635 Uiso 1.00 calc . . . H(32) H 0.1128 0.7004 0.3960 0.0848 Uiso 1.00 calc . . . H(33) H 0.3465 0.6583 0.4490 0.0899 Uiso 1.00 calc . . . H(34) H 0.5531 0.4849 0.4223 0.0942 Uiso 1.00 calc . . . H(35) H 0.5306 0.3574 0.3345 0.0684 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt 0.0327(2) 0.0329(2) 0.0338(2) -0.0075(1) 0.0065(1) 0.0038(1) S(1) 0.070(2) 0.041(1) 0.049(1) -0.005(1) 0.026(1) 0.009(1) S(2) 0.033(1) 0.0324(10) 0.0331(9) -0.0077(8) 0.0041(7) 0.0034(7) P 0.035(1) 0.0299(10) 0.0341(10) -0.0075(8) 0.0042(8) 0.0019(8) O 0.068(5) 0.044(4) 0.052(4) -0.006(3) 0.031(3) -0.002(3) C(1) 0.043(5) 0.044(5) 0.044(5) -0.014(4) 0.006(4) -0.002(4) C(2) 0.051(5) 0.045(5) 0.037(4) -0.018(4) 0.007(4) 0.005(4) C(3) 0.038(5) 0.042(5) 0.041(4) -0.016(4) 0.002(3) 0.005(4) C(4) 0.042(5) 0.038(4) 0.036(4) -0.012(4) 0.000(3) 0.013(3) C(5) 0.060(6) 0.057(6) 0.043(5) -0.019(5) -0.003(4) 0.004(4) C(6) 0.066(7) 0.058(6) 0.045(5) -0.020(5) -0.011(5) 0.019(5) C(7) 0.060(7) 0.047(6) 0.067(7) -0.014(5) -0.003(5) 0.021(5) C(8) 0.060(7) 0.038(5) 0.069(7) -0.010(5) 0.010(5) 0.001(5) C(9) 0.058(6) 0.044(5) 0.041(5) -0.016(4) 0.008(4) 0.003(4) C(10) 0.030(4) 0.029(4) 0.040(4) -0.005(3) 0.001(3) 0.005(3) C(11) 0.052(6) 0.054(6) 0.049(5) -0.024(5) 0.006(4) -0.016(4) C(12) 0.070(8) 0.061(7) 0.067(7) -0.035(6) -0.006(6) -0.016(5) C(13) 0.041(5) 0.042(5) 0.086(8) -0.018(4) -0.002(5) -0.011(5) C(14) 0.047(7) 0.084(9) 0.15(1) -0.028(7) -0.002(8) -0.039(9) C(15) 0.037(5) 0.054(6) 0.076(7) -0.010(4) 0.010(5) -0.020(5) C(16) 0.037(5) 0.043(5) 0.055(5) -0.009(4) 0.002(4) -0.014(4) C(17) 0.047(5) 0.044(5) 0.036(4) -0.014(4) 0.011(4) 0.004(4) C(18) 0.048(6) 0.069(7) 0.049(5) -0.026(5) -0.001(4) 0.012(5) C(19) 0.078(8) 0.058(6) 0.049(5) -0.037(6) -0.009(5) -0.002(5) C(20) 0.100(10) 0.062(7) 0.050(6) -0.037(7) 0.015(6) -0.024(5) C(21) 0.13(2) 0.068(9) 0.14(2) -0.019(10) 0.02(1) -0.037(10) C(22) 0.082(9) 0.061(7) 0.090(9) -0.031(6) 0.053(7) -0.030(6) C(23) 0.071(8) 0.057(6) 0.082(8) -0.033(6) 0.039(6) -0.025(6) C(24) 0.044(5) 0.030(4) 0.045(5) -0.009(4) 0.010(4) -0.001(3) C(25) 0.080(8) 0.065(7) 0.041(5) -0.038(6) -0.001(5) -0.007(5) C(26) 0.080(9) 0.080(9) 0.043(6) -0.004(7) 0.005(5) 0.009(6) C(27) 0.065(7) 0.066(7) 0.065(7) -0.028(6) 0.008(5) 0.018(5) C(28) 0.053(6) 0.060(7) 0.080(8) -0.029(5) 0.005(5) 0.017(6) C(29) 0.045(5) 0.044(5) 0.047(5) -0.012(4) 0.005(4) 0.010(4) C(30) 0.036(5) 0.037(4) 0.041(4) -0.008(4) 0.002(3) -0.001(3) C(31) 0.040(5) 0.050(6) 0.070(6) -0.019(5) -0.005(5) 0.012(5) C(32) 0.054(7) 0.058(7) 0.091(9) -0.029(6) -0.008(6) 0.008(6) C(33) 0.047(6) 0.075(8) 0.081(8) -0.027(6) -0.003(5) 0.002(6) C(34) 0.042(6) 0.059(7) 0.077(7) -0.006(5) -0.002(5) -0.003(6) C(35) 0.047(6) 0.033(4) 0.066(6) -0.008(4) -0.005(4) 0.001(4) C(36) 0.047(5) 0.037(4) 0.037(4) -0.015(4) 0.005(3) 0.000(3) C(37) 0.058(6) 0.046(5) 0.044(5) -0.011(5) 0.008(4) -0.003(4) C(38) 0.12(1) 0.045(6) 0.044(6) -0.014(6) 0.015(6) -0.005(5) C(39) 0.11(1) 0.073(8) 0.047(6) -0.048(8) 0.002(7) -0.011(6) C(40) 0.080(9) 0.11(1) 0.061(7) -0.047(9) -0.006(6) 0.004(7) C(41) 0.057(6) 0.072(7) 0.044(5) -0.030(5) 0.001(4) -0.007(5) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SAPI91 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt S(1) 2.364(2) . . yes Pt S(2) 2.320(2) . . yes Pt P 2.263(2) . . yes Pt C(1) 2.020(9) . . yes S(1) C(17) 1.772(10) . . yes S(2) C(3) 1.799(9) . . yes S(2) C(10) 1.788(9) . . yes P C(24) 1.845(9) . . yes P C(30) 1.817(9) . . yes P C(36) 1.821(9) . . yes O C(1) 1.21(1) . . yes C(1) C(2) 1.50(1) . . yes C(2) C(3) 1.34(1) . . yes C(3) C(4) 1.47(1) . . yes C(4) C(5) 1.39(1) . . yes C(4) C(9) 1.40(1) . . yes C(5) C(6) 1.36(1) . . yes C(6) C(7) 1.36(2) . . yes C(7) C(8) 1.40(2) . . yes C(8) C(9) 1.35(1) . . yes C(10) C(11) 1.35(1) . . yes C(10) C(16) 1.42(1) . . yes C(11) C(12) 1.37(2) . . yes C(12) C(13) 1.37(2) . . yes C(13) C(14) 1.52(2) . . yes C(13) C(15) 1.40(1) . . yes C(15) C(16) 1.37(1) . . yes C(17) C(18) 1.39(1) . . yes C(17) C(23) 1.38(1) . . yes C(18) C(19) 1.38(2) . . yes C(19) C(20) 1.35(2) . . yes C(20) C(21) 1.62(2) . . yes C(20) C(22) 1.33(2) . . yes C(22) C(23) 1.42(1) . . yes C(24) C(25) 1.36(1) . . yes C(24) C(29) 1.38(1) . . yes C(25) C(26) 1.42(2) . . yes C(26) C(27) 1.29(2) . . yes C(27) C(28) 1.40(2) . . yes C(28) C(29) 1.39(1) . . yes C(30) C(31) 1.37(1) . . yes C(30) C(35) 1.39(1) . . yes C(31) C(32) 1.40(1) . . yes C(32) C(33) 1.36(2) . . yes C(33) C(34) 1.37(2) . . yes C(34) C(35) 1.37(2) . . yes C(36) C(37) 1.39(1) . . yes C(36) C(41) 1.38(1) . . yes C(37) C(38) 1.36(2) . . yes C(38) C(39) 1.37(2) . . yes C(39) C(40) 1.35(2) . . yes C(40) C(41) 1.39(2) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Pt S(2) 94.46(8) . . . yes S(1) Pt P 90.23(8) . . . yes S(1) Pt C(1) 178.7(3) . . . yes S(2) Pt P 174.50(7) . . . yes S(2) Pt C(1) 84.8(3) . . . yes P Pt C(1) 90.6(3) . . . yes Pt S(1) C(17) 111.3(3) . . . yes Pt S(2) C(3) 100.6(3) . . . yes Pt S(2) C(10) 110.1(3) . . . yes C(3) S(2) C(10) 101.4(4) . . . yes Pt P C(24) 115.3(3) . . . yes Pt P C(30) 112.6(3) . . . yes Pt P C(36) 114.3(3) . . . yes C(24) P C(30) 103.9(4) . . . yes C(24) P C(36) 101.6(4) . . . yes C(30) P C(36) 108.1(4) . . . yes Pt C(1) O 128.1(7) . . . yes Pt C(1) C(2) 115.6(6) . . . yes O C(1) C(2) 116.3(8) . . . yes C(1) C(2) C(3) 123.3(8) . . . yes S(2) C(3) C(2) 114.6(7) . . . yes S(2) C(3) C(4) 117.9(6) . . . yes C(2) C(3) C(4) 127.4(8) . . . yes C(3) C(4) C(5) 119.7(9) . . . yes C(3) C(4) C(9) 122.3(8) . . . yes C(5) C(4) C(9) 118.0(8) . . . yes C(4) C(5) C(6) 120(1) . . . yes C(5) C(6) C(7) 120.5(10) . . . yes C(6) C(7) C(8) 119.5(9) . . . yes C(7) C(8) C(9) 120.1(10) . . . yes C(4) C(9) C(8) 120.9(9) . . . yes S(2) C(10) C(11) 122.8(7) . . . yes S(2) C(10) C(16) 115.5(7) . . . yes C(11) C(10) C(16) 121.7(8) . . . yes C(10) C(11) C(12) 119.4(9) . . . yes C(11) C(12) C(13) 121.6(9) . . . yes C(12) C(13) C(14) 121(1) . . . yes C(12) C(13) C(15) 118.8(10) . . . yes C(14) C(13) C(15) 119(1) . . . yes C(13) C(15) C(16) 121.2(9) . . . yes C(10) C(16) C(15) 117.3(9) . . . yes S(1) C(17) C(18) 123.8(8) . . . yes S(1) C(17) C(23) 118.1(8) . . . yes C(18) C(17) C(23) 117.8(9) . . . yes C(17) C(18) C(19) 121.0(10) . . . yes C(18) C(19) C(20) 121.1(10) . . . yes C(19) C(20) C(21) 120(1) . . . yes C(19) C(20) C(22) 119(1) . . . yes C(21) C(20) C(22) 120(1) . . . yes C(20) C(22) C(23) 122(1) . . . yes C(17) C(23) C(22) 118(1) . . . yes P C(24) C(25) 120.5(8) . . . yes P C(24) C(29) 120.2(7) . . . yes C(25) C(24) C(29) 119.1(9) . . . yes C(24) C(25) C(26) 119(1) . . . yes C(25) C(26) C(27) 122(1) . . . yes C(26) C(27) C(28) 118(1) . . . yes C(27) C(28) C(29) 120(1) . . . yes C(24) C(29) C(28) 119.5(10) . . . yes P C(30) C(31) 120.4(7) . . . yes P C(30) C(35) 121.5(7) . . . yes C(31) C(30) C(35) 118.0(9) . . . yes C(30) C(31) C(32) 120.4(9) . . . yes C(31) C(32) C(33) 120(1) . . . yes C(32) C(33) C(34) 118(1) . . . yes C(33) C(34) C(35) 121(1) . . . yes C(30) C(35) C(34) 120.7(10) . . . yes P C(36) C(37) 122.7(7) . . . yes P C(36) C(41) 118.0(7) . . . yes C(37) C(36) C(41) 118.8(9) . . . yes C(36) C(37) C(38) 119(1) . . . yes C(37) C(38) C(39) 122(1) . . . yes C(38) C(39) C(40) 119(1) . . . yes C(39) C(40) C(41) 120(1) . . . yes C(36) C(41) C(40) 120(1) . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O C(6) 3.49(1) . 2_656 ? O C(5) 3.55(1) . 2_656 ? C(13) C(38) 3.57(2) . 1_645 ? C(18) C(19) 3.38(1) . 2_655 ? C(18) C(18) 3.54(2) . 2_655 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------