Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Wai-Yeung Wong' 'Kok-Wai Cheah' 'Zhenyang Lin' 'Guo-Liang Lu' 'Jian-Xin Shi' 'Chun-Kin Wong' _publ_contact_author_name 'Wai-Yeung Wong' _publ_contact_author_address ; Department of Chemistry Hong Kong Baptist University Waterloo Road Kowloon Tong CHINA ; _publ_contact_author_email 'RWYWONG@HKBU.EDU.HK' _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Synthesis, structures and optical spectroscopy of photoluminescent platinum-linked poly(silylacetylenes) ; data_wy0606wm _database_code_CSD 191134 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H46 P2 Pt Si' _chemical_formula_weight 739.83 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' 'Si' 'Si' 0.0817 0.0704 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.0760(7) _cell_length_b 15.3158(9) _cell_length_c 18.5935(11) _cell_angle_alpha 90.00 _cell_angle_beta 92.5910(10) _cell_angle_gamma 90.00 _cell_volume 3435.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.430 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1488 _exptl_absorpt_coefficient_mu 4.232 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.7378 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19872 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_av_sigmaI/netI 0.0527 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 27.51 _reflns_number_total 7710 _reflns_number_gt 5328 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00033(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7710 _refine_ls_number_parameters 344 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0527 _refine_ls_R_factor_gt 0.0286 _refine_ls_wR_factor_ref 0.0850 _refine_ls_wR_factor_gt 0.0708 _refine_ls_goodness_of_fit_ref 0.647 _refine_ls_restrained_S_all 0.647 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3831(3) 0.7881(3) 0.1696(2) 0.0442(10) Uani 1 1 d . . . C2 C 0.3467(4) 0.7074(3) 0.1939(2) 0.0527(11) Uani 1 1 d . . . H2A H 0.3786 0.6568 0.1765 0.063 Uiso 1 1 calc R . . C3 C 0.2636(4) 0.7003(3) 0.2436(3) 0.0618(14) Uani 1 1 d . . . H3A H 0.2411 0.6455 0.2588 0.074 Uiso 1 1 calc R . . C4 C 0.2154(4) 0.7737(4) 0.2698(3) 0.0653(15) Uani 1 1 d . . . H4A H 0.1610 0.7691 0.3034 0.078 Uiso 1 1 calc R . . C5 C 0.2479(4) 0.8541(4) 0.2463(2) 0.0634(14) Uani 1 1 d . . . H5A H 0.2153 0.9043 0.2639 0.076 Uiso 1 1 calc R . . C6 C 0.3299(4) 0.8607(3) 0.1960(2) 0.0524(11) Uani 1 1 d . . . H6A H 0.3495 0.9158 0.1796 0.063 Uiso 1 1 calc R . . C7 C 0.2879(4) 0.8719(3) 0.0093(2) 0.0556(11) Uani 1 1 d . . . H7A H 0.2456 0.8559 0.0504 0.067 Uiso 1 1 calc R . . H7B H 0.3183 0.9297 0.0186 0.067 Uiso 1 1 calc R . . C8 C 0.2086(4) 0.8772(4) -0.0569(3) 0.0781(15) Uani 1 1 d . . . H8A H 0.1517 0.9193 -0.0486 0.117 Uiso 1 1 calc R . . H8B H 0.1754 0.8210 -0.0658 0.117 Uiso 1 1 calc R . . H8C H 0.2488 0.8945 -0.0979 0.117 Uiso 1 1 calc R . . C9 C 0.3371(5) 0.6902(3) -0.0161(3) 0.0756(16) Uani 1 1 d . . . H9A H 0.2842 0.6783 0.0204 0.091 Uiso 1 1 calc R . . H9B H 0.2963 0.6941 -0.0621 0.091 Uiso 1 1 calc R . . C10 C 0.4171(6) 0.6148(4) -0.0185(4) 0.110(2) Uani 1 1 d . . . H10A H 0.3769 0.5620 -0.0293 0.164 Uiso 1 1 calc R . . H10B H 0.4563 0.6091 0.0273 0.164 Uiso 1 1 calc R . . H10C H 0.4691 0.6253 -0.0551 0.164 Uiso 1 1 calc R . . C11 C 0.4690(4) 0.8238(4) -0.0797(2) 0.0578(12) Uani 1 1 d . . . H11A H 0.5277 0.7822 -0.0878 0.069 Uiso 1 1 calc R . . H11B H 0.4148 0.8189 -0.1196 0.069 Uiso 1 1 calc R . . C12 C 0.5176(5) 0.9157(4) -0.0790(3) 0.0782(16) Uani 1 1 d . . . H12A H 0.5505 0.9270 -0.1241 0.117 Uiso 1 1 calc R . . H12B H 0.5731 0.9206 -0.0406 0.117 Uiso 1 1 calc R . . H12C H 0.4598 0.9574 -0.0719 0.117 Uiso 1 1 calc R . . C13 C 0.7735(4) 0.8276(4) 0.2002(3) 0.0750(15) Uani 1 1 d . . . H13A H 0.8086 0.8300 0.2482 0.090 Uiso 1 1 calc R . . H13B H 0.8146 0.7861 0.1725 0.090 Uiso 1 1 calc R . . C14 C 0.7823(6) 0.9168(4) 0.1658(4) 0.105(2) Uani 1 1 d . . . H14A H 0.8589 0.9335 0.1650 0.158 Uiso 1 1 calc R . . H14B H 0.7427 0.9587 0.1931 0.158 Uiso 1 1 calc R . . H14C H 0.7510 0.9147 0.1175 0.158 Uiso 1 1 calc R . . C15 C 0.6505(5) 0.6758(4) 0.2405(3) 0.0833(18) Uani 1 1 d . . . H15A H 0.7053 0.6761 0.2803 0.100 Uiso 1 1 calc R . . H15B H 0.5810 0.6557 0.2589 0.100 Uiso 1 1 calc R . . C16 C 0.6868(6) 0.6122(4) 0.1840(4) 0.117(3) Uani 1 1 d . . . H16A H 0.6945 0.5550 0.2048 0.175 Uiso 1 1 calc R . . H16B H 0.7566 0.6305 0.1665 0.175 Uiso 1 1 calc R . . H16C H 0.6322 0.6105 0.1448 0.175 Uiso 1 1 calc R . . C17 C 0.5818(5) 0.8423(4) 0.2870(3) 0.0733(15) Uani 1 1 d . . . H17A H 0.5100 0.8180 0.2973 0.088 Uiso 1 1 calc R . . H17B H 0.6321 0.8289 0.3277 0.088 Uiso 1 1 calc R . . C18 C 0.5704(6) 0.9402(4) 0.2816(3) 0.096(2) Uani 1 1 d . . . H18A H 0.5434 0.9627 0.3258 0.144 Uiso 1 1 calc R . . H18B H 0.5191 0.9547 0.2425 0.144 Uiso 1 1 calc R . . H18C H 0.6414 0.9656 0.2733 0.144 Uiso 1 1 calc R . . C19 C 0.6532(4) 0.7775(3) 0.0459(2) 0.0506(11) Uani 1 1 d . . . C20 C 0.7380(4) 0.7630(3) 0.0150(2) 0.0524(11) Uani 1 1 d . . . C21 C 0.9786(4) 0.7626(3) 0.0549(3) 0.0506(11) Uani 1 1 d . . . C22 C 1.0468(5) 0.7713(3) 0.1019(3) 0.0673(14) Uani 1 1 d . . . H22 H 1.1004 0.7781 0.1390 0.081 Uiso 1 1 calc R . . C23 C 0.9020(3) 0.8318(3) -0.0887(2) 0.0458(10) Uani 1 1 d . . . C24 C 0.8845(5) 0.9189(3) -0.0758(3) 0.0771(16) Uani 1 1 d . . . H24A H 0.8560 0.9354 -0.0322 0.093 Uiso 1 1 calc R . . C25 C 0.9079(6) 0.9830(4) -0.1254(4) 0.097(2) Uani 1 1 d . . . H25A H 0.8967 1.0416 -0.1149 0.116 Uiso 1 1 calc R . . C26 C 0.9477(4) 0.9589(4) -0.1901(3) 0.0775(16) Uani 1 1 d . . . H26A H 0.9634 1.0015 -0.2238 0.093 Uiso 1 1 calc R . . C27 C 0.9646(4) 0.8732(4) -0.2059(3) 0.0705(14) Uani 1 1 d . . . H27A H 0.9914 0.8571 -0.2501 0.085 Uiso 1 1 calc R . . C28 C 0.9414(4) 0.8105(3) -0.1551(3) 0.0564(12) Uani 1 1 d . . . H28A H 0.9527 0.7520 -0.1661 0.068 Uiso 1 1 calc R . . C29 C 0.8947(4) 0.6362(3) -0.0554(2) 0.0527(11) Uani 1 1 d . . . C30 C 0.8056(5) 0.5796(3) -0.0679(3) 0.0734(15) Uani 1 1 d . . . H30A H 0.7345 0.5975 -0.0574 0.088 Uiso 1 1 calc R . . C31 C 0.8218(8) 0.4970(4) -0.0960(4) 0.111(3) Uani 1 1 d . . . H31A H 0.7614 0.4601 -0.1042 0.134 Uiso 1 1 calc R . . C32 C 0.9240(11) 0.4695(5) -0.1115(4) 0.122(4) Uani 1 1 d . . . H32A H 0.9336 0.4141 -0.1308 0.146 Uiso 1 1 calc R . . C33 C 1.0150(7) 0.5236(5) -0.0990(3) 0.109(3) Uani 1 1 d . . . H33A H 1.0855 0.5045 -0.1096 0.131 Uiso 1 1 calc R . . C34 C 1.0000(5) 0.6070(4) -0.0702(3) 0.0741(15) Uani 1 1 d . . . H34A H 1.0610 0.6430 -0.0610 0.089 Uiso 1 1 calc R . . P1 P 0.40303(9) 0.79531(7) 0.00345(6) 0.0442(2) Uani 1 1 d . . . P2 P 0.63212(10) 0.78709(8) 0.20724(7) 0.0520(3) Uani 1 1 d . . . Pt1 Pt 0.518585(12) 0.791270(10) 0.104460(8) 0.04032(7) Uani 1 1 d . . . Si1 Si 0.87340(9) 0.74783(8) -0.01868(6) 0.0435(3) Uani 1 1 d . . . 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 C1 0.037(2) 0.059(3) 0.037(2) 0.0023(19) 0.0033(17) -0.0024(19) C2 0.049(3) 0.060(3) 0.049(3) 0.006(2) -0.002(2) -0.006(2) C3 0.049(3) 0.081(4) 0.056(3) 0.016(3) 0.006(2) -0.021(3) C4 0.044(3) 0.109(5) 0.044(3) 0.007(3) 0.010(2) -0.012(3) C5 0.050(3) 0.093(4) 0.048(3) -0.010(3) 0.007(2) 0.009(3) C6 0.052(3) 0.059(3) 0.047(2) -0.001(2) 0.007(2) -0.004(2) C7 0.046(3) 0.072(3) 0.049(3) -0.005(2) 0.001(2) 0.008(2) C8 0.061(3) 0.102(4) 0.070(3) -0.002(3) -0.010(3) 0.018(3) C9 0.073(4) 0.070(4) 0.083(4) -0.013(3) -0.008(3) -0.019(3) C10 0.129(6) 0.062(4) 0.139(6) -0.022(4) 0.023(5) -0.005(4) C11 0.055(3) 0.083(3) 0.035(2) -0.006(2) 0.009(2) 0.001(3) C12 0.089(4) 0.080(4) 0.067(3) 0.017(3) 0.023(3) -0.002(3) C13 0.046(3) 0.106(4) 0.073(4) 0.002(3) -0.004(3) -0.019(3) C14 0.106(5) 0.097(5) 0.114(5) -0.006(4) 0.027(4) -0.047(4) C15 0.075(4) 0.083(4) 0.091(4) 0.043(4) -0.009(3) -0.004(3) C16 0.129(6) 0.064(4) 0.154(7) 0.012(4) -0.029(5) 0.027(4) C17 0.067(3) 0.110(5) 0.043(3) -0.002(3) -0.005(2) -0.003(3) C18 0.101(5) 0.101(5) 0.084(4) -0.030(4) -0.001(4) 0.001(4) C19 0.036(2) 0.069(3) 0.047(2) 0.002(2) 0.0033(19) 0.000(2) C20 0.043(3) 0.062(3) 0.053(3) 0.000(2) 0.006(2) 0.002(2) C21 0.046(3) 0.047(2) 0.059(3) 0.000(2) 0.007(2) 0.004(2) C22 0.064(3) 0.068(3) 0.068(4) 0.001(2) -0.015(3) -0.004(3) C23 0.033(2) 0.051(2) 0.053(3) 0.004(2) 0.0001(19) 0.0015(19) C24 0.094(4) 0.057(3) 0.082(4) 0.000(3) 0.025(3) 0.019(3) C25 0.124(6) 0.054(3) 0.114(5) 0.019(3) 0.020(5) 0.016(4) C26 0.064(3) 0.078(4) 0.091(4) 0.038(3) 0.005(3) 0.004(3) C27 0.065(3) 0.084(4) 0.062(3) 0.019(3) 0.008(3) 0.004(3) C28 0.051(3) 0.064(3) 0.054(3) 0.004(2) 0.005(2) 0.004(2) C29 0.062(3) 0.052(3) 0.044(2) -0.003(2) 0.004(2) 0.001(2) C30 0.091(4) 0.058(3) 0.070(3) 0.005(3) -0.013(3) -0.015(3) C31 0.177(9) 0.061(4) 0.092(5) 0.000(4) -0.032(5) -0.021(5) C32 0.243(12) 0.049(4) 0.074(5) -0.007(3) 0.003(6) 0.015(6) C33 0.158(7) 0.094(5) 0.078(4) 0.006(4) 0.035(5) 0.066(5) C34 0.078(4) 0.069(4) 0.076(4) -0.002(3) 0.015(3) 0.016(3) P1 0.0385(6) 0.0536(6) 0.0406(6) -0.0036(5) 0.0035(5) -0.0028(5) P2 0.0420(6) 0.0652(8) 0.0485(7) 0.0106(6) -0.0026(5) -0.0048(5) Pt1 0.03243(10) 0.04952(11) 0.03940(10) 0.00306(7) 0.00585(6) -0.00107(7) Si1 0.0337(6) 0.0495(7) 0.0475(7) -0.0013(5) 0.0052(5) 0.0015(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C6 1.386(6) . ? C1 C2 1.393(5) . ? C1 Pt1 2.080(4) . ? C2 C3 1.399(7) . ? C3 C4 1.366(7) . ? C4 C5 1.370(7) . ? C5 C6 1.396(6) . ? C7 C8 1.526(6) . ? C7 P1 1.826(4) . ? C9 C10 1.507(8) . ? C9 P1 1.825(5) . ? C11 C12 1.525(7) . ? C11 P1 1.824(4) . ? C13 C14 1.515(8) . ? C13 P2 1.827(5) . ? C15 C16 1.512(9) . ? C15 P2 1.824(6) . ? C17 C18 1.510(8) . ? C17 P2 1.835(5) . ? C19 C20 1.217(6) . ? C19 Pt1 2.009(4) . ? C20 Si1 1.792(5) . ? C21 C22 1.181(7) . ? C21 Si1 1.838(5) . ? C23 C24 1.373(6) . ? C23 C28 1.382(6) . ? C23 Si1 1.874(4) . ? C24 C25 1.386(7) . ? C25 C26 1.366(8) . ? C26 C27 1.363(7) . ? C27 C28 1.384(6) . ? C29 C34 1.388(6) . ? C29 C30 1.393(6) . ? C29 Si1 1.862(5) . ? C30 C31 1.386(8) . ? C31 C32 1.347(11) . ? C32 C33 1.387(12) . ? C33 C34 1.399(8) . ? P1 Pt1 2.2895(12) . ? P2 Pt1 2.3019(12) . ? 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 C6 C1 C2 116.1(4) . . ? C6 C1 Pt1 125.2(3) . . ? C2 C1 Pt1 118.5(3) . . ? C1 C2 C3 122.0(4) . . ? C4 C3 C2 120.1(4) . . ? C3 C4 C5 119.6(4) . . ? C4 C5 C6 120.1(5) . . ? C1 C6 C5 122.2(4) . . ? C8 C7 P1 116.0(3) . . ? C10 C9 P1 114.1(4) . . ? C12 C11 P1 113.4(3) . . ? C14 C13 P2 114.8(4) . . ? C16 C15 P2 113.7(4) . . ? C18 C17 P2 115.9(4) . . ? C20 C19 Pt1 173.7(4) . . ? C19 C20 Si1 171.5(4) . . ? C22 C21 Si1 179.3(5) . . ? C24 C23 C28 116.6(4) . . ? C24 C23 Si1 120.7(4) . . ? C28 C23 Si1 122.7(3) . . ? C23 C24 C25 122.3(5) . . ? C26 C25 C24 119.0(5) . . ? C27 C26 C25 120.8(5) . . ? C26 C27 C28 119.0(5) . . ? C23 C28 C27 122.3(5) . . ? C34 C29 C30 118.2(5) . . ? C34 C29 Si1 120.8(4) . . ? C30 C29 Si1 121.0(4) . . ? C31 C30 C29 120.7(6) . . ? C32 C31 C30 120.8(7) . . ? C31 C32 C33 120.2(7) . . ? C32 C33 C34 119.6(7) . . ? C29 C34 C33 120.4(6) . . ? C11 P1 C9 104.2(3) . . ? C11 P1 C7 105.0(2) . . ? C9 P1 C7 104.6(3) . . ? C11 P1 Pt1 115.36(16) . . ? C9 P1 Pt1 112.5(2) . . ? C7 P1 Pt1 113.96(15) . . ? C15 P2 C13 104.0(3) . . ? C15 P2 C17 101.3(3) . . ? C13 P2 C17 104.2(3) . . ? C15 P2 Pt1 111.5(2) . . ? C13 P2 Pt1 117.07(18) . . ? C17 P2 Pt1 116.87(18) . . ? C19 Pt1 C1 172.18(17) . . ? C19 Pt1 P1 92.06(13) . . ? C1 Pt1 P1 90.71(12) . . ? C19 Pt1 P2 88.93(13) . . ? C1 Pt1 P2 88.29(12) . . ? P1 Pt1 P2 179.00(4) . . ? C20 Si1 C21 109.6(2) . . ? C20 Si1 C29 113.0(2) . . ? C21 Si1 C29 106.5(2) . . ? C20 Si1 C23 110.7(2) . . ? C21 Si1 C23 106.8(2) . . ? C29 Si1 C23 110.0(2) . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 0.571 _refine_diff_density_min -0.592 _refine_diff_density_rms 0.081 #==========================End of compound 1=========================== #=========================Data of compound 2=========================== data_wy0227wm _database_code_CSD 191135 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H80 P4 Pt2 Si' _chemical_formula_weight 1247.31 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' 'Si' 'Si' 0.0817 0.0704 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.9773(6) _cell_length_b 13.7256(8) _cell_length_c 43.156(2) _cell_angle_alpha 85.6250(10) _cell_angle_beta 84.4180(10) _cell_angle_gamma 76.4340(10) _cell_volume 5709.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2488 _exptl_absorpt_coefficient_mu 5.058 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.5912 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33832 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0610 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 55 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 27.50 _reflns_number_total 24553 _reflns_number_gt 16785 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef ? _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 24553 _refine_ls_number_parameters 1064 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0770 _refine_ls_R_factor_gt 0.0494 _refine_ls_wR_factor_ref 0.1284 _refine_ls_wR_factor_gt 0.1158 _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_restrained_S_all 0.994 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5468(8) -0.0949(6) 0.30938(18) 0.0534(19) Uani 1 1 d . . . C2 C 0.4248(9) -0.0495(7) 0.2957(2) 0.071(2) Uani 1 1 d . . . H2A H 0.3814 0.0153 0.3012 0.085 Uiso 1 1 calc R . . C3 C 0.3637(11) -0.0920(9) 0.2749(3) 0.091(3) Uani 1 1 d . . . H3A H 0.2818 -0.0572 0.2668 0.110 Uiso 1 1 calc R . . C4 C 0.4243(13) -0.1847(10) 0.2665(3) 0.096(3) Uani 1 1 d . . . H4A H 0.3836 -0.2158 0.2528 0.115 Uiso 1 1 calc R . . C5 C 0.5457(14) -0.2336(8) 0.2781(3) 0.097(4) Uani 1 1 d . . . H5A H 0.5885 -0.2975 0.2717 0.117 Uiso 1 1 calc R . . C6 C 0.6067(10) -0.1903(7) 0.2991(2) 0.074(2) Uani 1 1 d . . . H6A H 0.6896 -0.2257 0.3066 0.089 Uiso 1 1 calc R . . C7 C 0.5463(11) -0.0978(9) 0.4188(2) 0.087(3) Uani 1 1 d . . . H7A H 0.5490 -0.0308 0.4240 0.104 Uiso 1 1 calc R . . H7B H 0.4761 -0.1193 0.4330 0.104 Uiso 1 1 calc R . . C8 C 0.6811(12) -0.1654(10) 0.4241(3) 0.118(5) Uani 1 1 d . . . H8A H 0.7004 -0.1631 0.4454 0.177 Uiso 1 1 calc R . . H8B H 0.7521 -0.1444 0.4105 0.177 Uiso 1 1 calc R . . H8C H 0.6787 -0.2327 0.4201 0.177 Uiso 1 1 calc R . . C9 C 0.4878(12) -0.2201(8) 0.3748(3) 0.100(4) Uani 1 1 d . . . H9A H 0.4468 -0.2219 0.3554 0.120 Uiso 1 1 calc R . . H9B H 0.5817 -0.2604 0.3727 0.120 Uiso 1 1 calc R . . C10 C 0.4051(14) -0.2695(9) 0.4015(3) 0.120(5) Uani 1 1 d . . . H10A H 0.4066 -0.3369 0.3967 0.180 Uiso 1 1 calc R . . H10B H 0.3112 -0.2314 0.4036 0.180 Uiso 1 1 calc R . . H10C H 0.4466 -0.2708 0.4207 0.180 Uiso 1 1 calc R . . C11 C 0.3141(10) -0.0227(9) 0.3808(3) 0.105(4) Uani 1 1 d . . . H11A H 0.2758 -0.0364 0.3622 0.126 Uiso 1 1 calc R . . H11B H 0.2630 -0.0478 0.3986 0.126 Uiso 1 1 calc R . . C12 C 0.2934(13) 0.0856(9) 0.3822(4) 0.151(7) Uani 1 1 d . . . H12A H 0.1964 0.1164 0.3823 0.227 Uiso 1 1 calc R . . H12B H 0.3421 0.1116 0.3644 0.227 Uiso 1 1 calc R . . H12C H 0.3279 0.1002 0.4009 0.227 Uiso 1 1 calc R . . C13 C 0.8824(10) 0.1005(9) 0.3106(2) 0.091(3) Uani 1 1 d . . . H13A H 0.9145 0.1326 0.2914 0.109 Uiso 1 1 calc R . . H13B H 0.8393 0.1534 0.3244 0.109 Uiso 1 1 calc R . . C14 C 1.0077(10) 0.0377(8) 0.3252(3) 0.101(4) Uani 1 1 d . . . H14A H 1.0682 0.0798 0.3290 0.151 Uiso 1 1 calc R . . H14B H 1.0556 -0.0130 0.3114 0.151 Uiso 1 1 calc R . . H14C H 0.9791 0.0065 0.3446 0.151 Uiso 1 1 calc R . . C15 C 0.8548(16) -0.0577(13) 0.2736(3) 0.160(7) Uani 1 1 d . . . H15A H 0.9095 -0.1109 0.2863 0.192 Uiso 1 1 calc R . . H15B H 0.7883 -0.0866 0.2647 0.192 Uiso 1 1 calc R . . C16 C 0.946(2) -0.0321(19) 0.2481(4) 0.252(14) Uani 1 1 d . . . H16A H 0.9899 -0.0912 0.2372 0.377 Uiso 1 1 calc R . . H16B H 1.0160 -0.0051 0.2560 0.377 Uiso 1 1 calc R . . H16C H 0.8947 0.0171 0.2341 0.377 Uiso 1 1 calc R . . C17 C 0.6518(16) 0.1133(16) 0.2753(4) 0.191(11) Uani 1 1 d . . . H17A H 0.5926 0.0769 0.2668 0.230 Uiso 1 1 calc R . . H17B H 0.7077 0.1388 0.2584 0.230 Uiso 1 1 calc R . . C18 C 0.5562(18) 0.2091(14) 0.2978(6) 0.234(14) Uani 1 1 d . . . H18A H 0.4954 0.2566 0.2850 0.350 Uiso 1 1 calc R . . H18B H 0.6177 0.2423 0.3064 0.350 Uiso 1 1 calc R . . H18C H 0.5027 0.1816 0.3144 0.350 Uiso 1 1 calc R . . C19 C 0.7049(7) 0.0450(6) 0.37283(16) 0.0467(17) Uani 1 1 d . . . C20 C 0.7504(8) 0.0906(6) 0.39067(17) 0.0520(19) Uani 1 1 d . . . C21 C 0.9626(8) 0.0515(6) 0.43691(16) 0.0524(19) Uani 1 1 d . . . C22 C 0.9749(10) -0.0489(7) 0.4331(2) 0.081(3) Uani 1 1 d . . . H22A H 0.9177 -0.0679 0.4201 0.097 Uiso 1 1 calc R . . C23 C 1.0710(13) -0.1229(9) 0.4483(3) 0.103(4) Uani 1 1 d . . . H23A H 1.0779 -0.1903 0.4453 0.124 Uiso 1 1 calc R . . C24 C 1.1539(12) -0.0959(11) 0.4674(3) 0.102(4) Uani 1 1 d . . . H24A H 1.2173 -0.1452 0.4777 0.122 Uiso 1 1 calc R . . C25 C 1.1460(11) 0.0058(11) 0.4718(2) 0.099(4) Uani 1 1 d . . . H25A H 1.2049 0.0246 0.4845 0.119 Uiso 1 1 calc R . . C26 C 1.0488(10) 0.0765(8) 0.4569(2) 0.082(3) Uani 1 1 d . . . H26A H 1.0402 0.1438 0.4604 0.098 Uiso 1 1 calc R . . C27 C 0.6881(8) 0.1998(6) 0.44992(17) 0.0541(19) Uani 1 1 d . . . C28 C 0.6061(9) 0.1377(8) 0.4650(2) 0.075(3) Uani 1 1 d . . . H28A H 0.6184 0.0723 0.4591 0.090 Uiso 1 1 calc R . . C29 C 0.5055(12) 0.1735(12) 0.4890(3) 0.104(4) Uani 1 1 d . . . H29A H 0.4504 0.1321 0.4987 0.125 Uiso 1 1 calc R . . C30 C 0.4887(12) 0.2668(11) 0.4981(3) 0.096(4) Uani 1 1 d . . . H30A H 0.4237 0.2886 0.5145 0.116 Uiso 1 1 calc R . . C31 C 0.5621(13) 0.3289(9) 0.4843(3) 0.100(4) Uani 1 1 d . . . H31A H 0.5461 0.3943 0.4905 0.120 Uiso 1 1 calc R . . C32 C 0.6647(10) 0.2957(8) 0.4600(2) 0.077(3) Uani 1 1 d . . . H32A H 0.7174 0.3393 0.4508 0.092 Uiso 1 1 calc R . . C33 C 0.8961(8) 0.2558(6) 0.40172(17) 0.056(2) Uani 1 1 d . . . C34 C 0.9416(8) 0.3270(6) 0.39255(17) 0.0524(19) Uani 1 1 d . . . C35 C 1.2405(13) 0.3390(9) 0.4285(3) 0.113(4) Uani 1 1 d . . . H35A H 1.2702 0.3372 0.4493 0.136 Uiso 1 1 calc R . . H35B H 1.2039 0.2801 0.4270 0.136 Uiso 1 1 calc R . . C36 C 1.3701(13) 0.3354(12) 0.4037(3) 0.137(5) Uani 1 1 d . . . H36A H 1.4389 0.2749 0.4075 0.206 Uiso 1 1 calc R . . H36B H 1.4084 0.3924 0.4055 0.206 Uiso 1 1 calc R . . H36C H 1.3412 0.3367 0.3830 0.206 Uiso 1 1 calc R . . C37 C 0.9793(14) 0.4466(10) 0.4567(2) 0.112(4) Uani 1 1 d . . . H37A H 0.9506 0.3835 0.4578 0.134 Uiso 1 1 calc R . . H37B H 1.0232 0.4499 0.4755 0.134 Uiso 1 1 calc R . . C38 C 0.8507(15) 0.5348(11) 0.4546(3) 0.146(6) Uani 1 1 d . . . H38A H 0.7873 0.5308 0.4727 0.218 Uiso 1 1 calc R . . H38B H 0.8061 0.5309 0.4362 0.218 Uiso 1 1 calc R . . H38C H 0.8788 0.5972 0.4538 0.218 Uiso 1 1 calc R . . C39 C 1.1743(14) 0.5593(8) 0.4280(2) 0.105(4) Uani 1 1 d . . . H39A H 1.2456 0.5634 0.4113 0.127 Uiso 1 1 calc R . . H39B H 1.1006 0.6190 0.4256 0.127 Uiso 1 1 calc R . . C40 C 1.2345(16) 0.5625(11) 0.4582(3) 0.145(6) Uani 1 1 d . . . H40A H 1.2683 0.6225 0.4582 0.217 Uiso 1 1 calc R . . H40B H 1.3093 0.5049 0.4609 0.217 Uiso 1 1 calc R . . H40C H 1.1643 0.5623 0.4751 0.217 Uiso 1 1 calc R . . C41 C 1.0141(11) 0.3265(8) 0.3119(2) 0.089(3) Uani 1 1 d . . . H41A H 0.9956 0.2687 0.3244 0.107 Uiso 1 1 calc R . . H41B H 0.9791 0.3259 0.2917 0.107 Uiso 1 1 calc R . . C42 C 1.1679(12) 0.3165(12) 0.3074(3) 0.135(5) Uani 1 1 d . . . H42A H 1.2104 0.2557 0.2972 0.203 Uiso 1 1 calc R . . H42B H 1.2040 0.3144 0.3273 0.203 Uiso 1 1 calc R . . H42C H 1.1874 0.3729 0.2947 0.203 Uiso 1 1 calc R . . C43 C 0.7422(11) 0.4219(9) 0.3352(3) 0.095(4) Uani 1 1 d . . . H43A H 0.7132 0.4141 0.3149 0.114 Uiso 1 1 calc R . . H43B H 0.7396 0.3610 0.3480 0.114 Uiso 1 1 calc R . . C44 C 0.6413(12) 0.5124(12) 0.3505(4) 0.144(6) Uani 1 1 d . . . H44A H 0.5493 0.5013 0.3526 0.217 Uiso 1 1 calc R . . H44B H 0.6429 0.5725 0.3377 0.217 Uiso 1 1 calc R . . H44C H 0.6693 0.5195 0.3707 0.217 Uiso 1 1 calc R . . C45 C 0.9202(12) 0.5442(8) 0.3013(2) 0.093(3) Uani 1 1 d . . . H45A H 0.8637 0.6046 0.3102 0.112 Uiso 1 1 calc R . . H45B H 1.0140 0.5535 0.2978 0.112 Uiso 1 1 calc R . . C46 C 0.8722(17) 0.5366(12) 0.2712(3) 0.158(6) Uani 1 1 d . . . H46A H 0.8764 0.5964 0.2584 0.237 Uiso 1 1 calc R . . H46B H 0.7784 0.5291 0.2739 0.237 Uiso 1 1 calc R . . H46C H 0.9299 0.4794 0.2613 0.237 Uiso 1 1 calc R . . C47 C 1.0709(9) 0.5803(6) 0.36049(19) 0.060(2) Uani 1 1 d . . . C48 C 1.1987(9) 0.5794(7) 0.3443(2) 0.067(2) Uani 1 1 d . . . H48A H 1.2602 0.5177 0.3416 0.080 Uiso 1 1 calc R . . C49 C 1.2403(11) 0.6665(8) 0.3318(2) 0.082(3) Uani 1 1 d . . . H49A H 1.3268 0.6628 0.3211 0.098 Uiso 1 1 calc R . . C50 C 1.1472(14) 0.7580(8) 0.3359(3) 0.103(4) Uani 1 1 d . . . H50A H 1.1721 0.8171 0.3284 0.124 Uiso 1 1 calc R . . C51 C 1.0205(13) 0.7617(7) 0.3507(3) 0.102(4) Uani 1 1 d . . . H51A H 0.9576 0.8233 0.3522 0.123 Uiso 1 1 calc R . . C52 C 0.9819(11) 0.6758(6) 0.3639(2) 0.081(3) Uani 1 1 d . . . H52A H 0.8962 0.6814 0.3750 0.097 Uiso 1 1 calc R . . C53 C 0.2739(10) 0.3263(7) 0.18886(19) 0.067(2) Uani 1 1 d . . . C54 C 0.1349(10) 0.3573(8) 0.2015(2) 0.080(3) Uani 1 1 d . . . H54A H 0.0815 0.4196 0.1954 0.096 Uiso 1 1 calc R . . C55 C 0.0775(13) 0.2928(13) 0.2238(3) 0.111(5) Uani 1 1 d . . . H55A H -0.0139 0.3127 0.2319 0.133 Uiso 1 1 calc R . . C56 C 0.158(2) 0.2004(12) 0.2333(3) 0.125(6) Uani 1 1 d . . . H56A H 0.1205 0.1583 0.2478 0.149 Uiso 1 1 calc R . . C57 C 0.2831(17) 0.1735(10) 0.2221(3) 0.116(5) Uani 1 1 d . . . H57A H 0.3366 0.1121 0.2290 0.140 Uiso 1 1 calc R . . C58 C 0.3425(11) 0.2329(7) 0.1998(2) 0.079(3) Uani 1 1 d . . . H58A H 0.4333 0.2082 0.1919 0.095 Uiso 1 1 calc R . . C59 C 0.4015(12) 0.6188(7) 0.1956(2) 0.087(3) Uani 1 1 d . . . H59A H 0.4431 0.6416 0.2122 0.105 Uiso 1 1 calc R . . H59B H 0.4410 0.6438 0.1760 0.105 Uiso 1 1 calc R . . C60 C 0.2507(15) 0.6639(10) 0.1984(4) 0.163(7) Uani 1 1 d . . . H60A H 0.2355 0.7358 0.1972 0.244 Uiso 1 1 calc R . . H60B H 0.2107 0.6420 0.2181 0.244 Uiso 1 1 calc R . . H60C H 0.2083 0.6432 0.1818 0.244 Uiso 1 1 calc R . . C61 C 0.6393(11) 0.4518(12) 0.1947(3) 0.121(5) Uani 1 1 d . . . H61A H 0.6734 0.4854 0.1761 0.145 Uiso 1 1 calc R . . H61B H 0.6688 0.4779 0.2126 0.145 Uiso 1 1 calc R . . C62 C 0.7031(14) 0.3395(14) 0.1941(4) 0.192(9) Uani 1 1 d . . . H62A H 0.8021 0.3282 0.1927 0.288 Uiso 1 1 calc R . . H62B H 0.6753 0.3133 0.1764 0.288 Uiso 1 1 calc R . . H62C H 0.6720 0.3061 0.2129 0.288 Uiso 1 1 calc R . . C63 C 0.3944(11) 0.4442(8) 0.2367(2) 0.082(3) Uani 1 1 d . . . H63A H 0.2941 0.4596 0.2390 0.099 Uiso 1 1 calc R . . H63B H 0.4262 0.3719 0.2397 0.099 Uiso 1 1 calc R . . C64 C 0.4459(15) 0.4941(10) 0.2634(2) 0.124(5) Uani 1 1 d . . . H64A H 0.4112 0.4695 0.2833 0.186 Uiso 1 1 calc R . . H64B H 0.4128 0.5656 0.2613 0.186 Uiso 1 1 calc R . . H64C H 0.5452 0.4776 0.2620 0.186 Uiso 1 1 calc R . . C65 C 0.3081(15) 0.4134(11) 0.0798(3) 0.127(5) Uani 1 1 d . . . H65A H 0.2605 0.4835 0.0808 0.152 Uiso 1 1 calc R . . H65B H 0.4059 0.4112 0.0754 0.152 Uiso 1 1 calc R . . C66 C 0.2556(16) 0.3683(15) 0.0508(3) 0.179(8) Uani 1 1 d . . . H66A H 0.2742 0.4062 0.0319 0.268 Uiso 1 1 calc R . . H66B H 0.1579 0.3726 0.0543 0.268 Uiso 1 1 calc R . . H66C H 0.3035 0.2994 0.0490 0.268 Uiso 1 1 calc R . . C67 C 0.0961(12) 0.3686(12) 0.1217(3) 0.121(5) Uani 1 1 d . . . H67A H 0.0666 0.3401 0.1044 0.145 Uiso 1 1 calc R . . H67B H 0.0706 0.3328 0.1408 0.145 Uiso 1 1 calc R . . C68 C 0.0222(13) 0.4819(10) 0.1229(3) 0.133(5) Uani 1 1 d . . . H68A H -0.0762 0.4887 0.1251 0.200 Uiso 1 1 calc R . . H68B H 0.0474 0.5172 0.1039 0.200 Uiso 1 1 calc R . . H68C H 0.0499 0.5096 0.1403 0.200 Uiso 1 1 calc R . . C69 C 0.3404(17) 0.2170(9) 0.1139(3) 0.139(6) Uani 1 1 d . . . H69A H 0.3184 0.1825 0.1336 0.167 Uiso 1 1 calc R . . H69B H 0.2933 0.1960 0.0979 0.167 Uiso 1 1 calc R . . C70 C 0.5161(16) 0.1888(13) 0.1045(4) 0.180(8) Uani 1 1 d . . . H70A H 0.5484 0.1178 0.1027 0.270 Uiso 1 1 calc R . . H70B H 0.5615 0.2098 0.1206 0.270 Uiso 1 1 calc R . . H70C H 0.5365 0.2233 0.0851 0.270 Uiso 1 1 calc R . . C71 C 0.4729(9) 0.4969(6) 0.12757(18) 0.059(2) Uani 1 1 d . . . C72 C 0.5408(9) 0.5429(6) 0.10946(19) 0.059(2) Uani 1 1 d . . . C73 C 0.7666(8) 0.4736(6) 0.0624(2) 0.061(2) Uani 1 1 d . . . C74 C 0.8391(11) 0.4755(9) 0.0330(3) 0.092(3) Uani 1 1 d . . . H74A H 0.8331 0.5358 0.0213 0.110 Uiso 1 1 calc R . . C75 C 0.9249(11) 0.3820(13) 0.0208(3) 0.121(5) Uani 1 1 d . . . H75A H 0.9737 0.3850 0.0014 0.145 Uiso 1 1 calc R . . C76 C 0.9353(13) 0.2952(9) 0.0360(3) 0.099(4) Uani 1 1 d . . . H76A H 0.9910 0.2375 0.0276 0.119 Uiso 1 1 calc R . . C77 C 0.8643(13) 0.2903(8) 0.0640(3) 0.098(4) Uani 1 1 d . . . H77A H 0.8693 0.2286 0.0749 0.117 Uiso 1 1 calc R . . C78 C 0.7837(10) 0.3768(7) 0.0766(2) 0.076(3) Uani 1 1 d . . . H78A H 0.7372 0.3701 0.0962 0.091 Uiso 1 1 calc R . . C79 C 0.5516(9) 0.6567(6) 0.04537(19) 0.060(2) Uani 1 1 d . . . C80 C 0.5509(12) 0.7546(8) 0.0353(2) 0.097(4) Uani 1 1 d . . . H80A H 0.6005 0.7882 0.0461 0.116 Uiso 1 1 calc R . . C81 C 0.4847(15) 0.8068(10) 0.0109(3) 0.123(5) Uani 1 1 d . . . H81A H 0.4882 0.8734 0.0061 0.148 Uiso 1 1 calc R . . C82 C 0.4140(13) 0.7609(10) -0.0061(3) 0.099(4) Uani 1 1 d . . . H82A H 0.3719 0.7941 -0.0235 0.119 Uiso 1 1 calc R . . C83 C 0.4054(11) 0.6671(11) 0.0023(2) 0.106(4) Uani 1 1 d . . . H83A H 0.3533 0.6363 -0.0088 0.127 Uiso 1 1 calc R . . C84 C 0.4749(10) 0.6115(8) 0.0284(2) 0.078(3) Uani 1 1 d . . . H84A H 0.4679 0.5458 0.0336 0.094 Uiso 1 1 calc R . . C85 C 0.7405(8) 0.6752(6) 0.09158(19) 0.058(2) Uani 1 1 d . . . C86 C 0.7831(8) 0.7431(6) 0.10124(19) 0.059(2) Uani 1 1 d . . . C87 C 0.5209(12) 0.8416(10) 0.1507(4) 0.121(5) Uani 1 1 d . . . H87A H 0.5219 0.7785 0.1419 0.145 Uiso 1 1 calc R . . H87B H 0.4601 0.8460 0.1698 0.145 Uiso 1 1 calc R . . C88 C 0.4588(14) 0.9272(13) 0.1278(5) 0.175(8) Uani 1 1 d . . . H88A H 0.3671 0.9226 0.1242 0.263 Uiso 1 1 calc R . . H88B H 0.5155 0.9223 0.1084 0.263 Uiso 1 1 calc R . . H88C H 0.4549 0.9905 0.1363 0.263 Uiso 1 1 calc R . . C89 C 0.7381(15) 0.7141(11) 0.1806(3) 0.126(5) Uani 1 1 d . . . H89A H 0.6722 0.7105 0.1985 0.151 Uiso 1 1 calc R . . H89B H 0.7328 0.6637 0.1665 0.151 Uiso 1 1 calc R . . C90 C 0.8726(19) 0.6964(16) 0.1903(4) 0.220(11) Uani 1 1 d . . . H90A H 0.8956 0.6311 0.2008 0.330 Uiso 1 1 calc R . . H90B H 0.8768 0.7464 0.2044 0.330 Uiso 1 1 calc R . . H90C H 0.9373 0.6998 0.1725 0.330 Uiso 1 1 calc R . . C91 C 0.6826(19) 0.9216(17) 0.1912(6) 0.230(13) Uani 1 1 d . . . H91A H 0.7054 0.8797 0.2100 0.276 Uiso 1 1 calc R . . H91B H 0.7562 0.9570 0.1863 0.276 Uiso 1 1 calc R . . C92 C 0.593(3) 0.977(3) 0.1976(8) 0.41(3) Uani 1 1 d . . . H92A H 0.6067 1.0078 0.2158 0.618 Uiso 1 1 calc R . . H92B H 0.5156 0.9457 0.2019 0.618 Uiso 1 1 calc R . . H92C H 0.5742 1.0266 0.1807 0.618 Uiso 1 1 calc R . . C93 C 1.1221(14) 0.7554(10) 0.0704(3) 0.128(5) Uani 1 1 d . . . H93A H 1.0812 0.6997 0.0673 0.154 Uiso 1 1 calc R . . H93B H 1.1826 0.7649 0.0520 0.154 Uiso 1 1 calc R . . C94 C 1.2076(14) 0.7307(12) 0.0993(4) 0.153(6) Uani 1 1 d . . . H94A H 1.2787 0.6709 0.0963 0.230 Uiso 1 1 calc R . . H94B H 1.1477 0.7205 0.1175 0.230 Uiso 1 1 calc R . . H94C H 1.2490 0.7855 0.1022 0.230 Uiso 1 1 calc R . . C95 C 0.8987(15) 0.8792(11) 0.0400(3) 0.124(5) Uani 1 1 d . . . H95A H 0.9613 0.8896 0.0221 0.149 Uiso 1 1 calc R . . H95B H 0.8697 0.8178 0.0374 0.149 Uiso 1 1 calc R . . C96 C 0.7726(19) 0.9657(13) 0.0403(4) 0.175(7) Uani 1 1 d . . . H96A H 0.7292 0.9691 0.0212 0.263 Uiso 1 1 calc R . . H96B H 0.8002 1.0273 0.0421 0.263 Uiso 1 1 calc R . . H96C H 0.7086 0.9555 0.0576 0.263 Uiso 1 1 calc R . . C97 C 1.0863(16) 0.9611(11) 0.0712(3) 0.144(6) Uani 1 1 d . . . H97A H 1.0166 1.0234 0.0730 0.172 Uiso 1 1 calc R . . H97B H 1.1386 0.9538 0.0894 0.172 Uiso 1 1 calc R . . C98 C 1.176(2) 0.9759(14) 0.0459(4) 0.203(9) Uani 1 1 d . . . H98A H 1.2106 1.0339 0.0486 0.305 Uiso 1 1 calc R . . H98B H 1.1275 0.9861 0.0273 0.305 Uiso 1 1 calc R . . H98C H 1.2512 0.9181 0.0442 0.305 Uiso 1 1 calc R . . C99 C 0.9184(9) 0.9617(6) 0.13860(19) 0.060(2) Uani 1 1 d . . . C100 C 1.0272(10) 0.9373(8) 0.1577(2) 0.081(3) Uani 1 1 d . . . H10D H 1.0674 0.8698 0.1617 0.097 Uiso 1 1 calc R . . C101 C 1.0786(15) 1.0067(11) 0.1710(3) 0.122(5) Uani 1 1 d . . . H10E H 1.1505 0.9866 0.1840 0.146 Uiso 1 1 calc R . . C102 C 1.0232(17) 1.1041(13) 0.1650(3) 0.124(5) Uani 1 1 d . . . H10F H 1.0571 1.1523 0.1738 0.148 Uiso 1 1 calc R . . C103 C 0.9159(16) 1.1340(9) 0.1457(3) 0.120(5) Uani 1 1 d . . . H10G H 0.8789 1.2020 0.1415 0.144 Uiso 1 1 calc R . . C104 C 0.8638(11) 1.0629(7) 0.1328(3) 0.087(3) Uani 1 1 d . . . H10H H 0.7911 1.0834 0.1200 0.105 Uiso 1 1 calc R . . P1 P 0.4944(2) -0.09091(18) 0.38012(5) 0.0611(6) Uani 1 1 d . . . P2 P 0.7511(3) 0.0408(2) 0.30158(5) 0.0716(7) Uani 1 1 d . . . P3 P 1.1053(3) 0.45088(18) 0.42233(5) 0.0704(7) Uani 1 1 d . . . P4 P 0.9205(2) 0.44046(16) 0.33069(5) 0.0562(5) Uani 1 1 d . . . P5 P 0.4490(2) 0.48098(16) 0.19703(5) 0.0564(5) Uani 1 1 d . . . P6 P 0.2851(3) 0.35401(18) 0.11709(5) 0.0651(6) Uani 1 1 d . . . P7 P 0.6975(3) 0.8383(2) 0.16096(7) 0.0804(7) Uani 1 1 d . . . P8 P 0.9943(3) 0.86200(18) 0.07540(6) 0.0699(6) Uani 1 1 d . . . Pt1 Pt 0.62961(3) -0.02630(2) 0.341633(7) 0.04651(9) Uani 1 1 d . . . Pt2 Pt 1.00956(3) 0.45105(2) 0.376581(7) 0.04883(9) Uani 1 1 d . . . Pt3 Pt 0.36851(3) 0.41585(2) 0.157399(7) 0.05235(9) Uani 1 1 d . . . Pt4 Pt 0.84866(3) 0.85293(2) 0.118726(7) 0.05029(9) Uani 1 1 d . . . Si1 Si 0.8247(2) 0.15088(16) 0.41828(5) 0.0476(5) Uani 1 1 d . . . Si2 Si 0.6499(2) 0.58800(16) 0.07833(5) 0.0520(5) Uani 1 1 d . . . 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 C1 0.056(5) 0.058(5) 0.055(5) -0.004(4) 0.004(4) -0.033(4) C2 0.078(6) 0.070(6) 0.072(6) -0.010(5) 0.000(5) -0.032(5) C3 0.086(7) 0.106(9) 0.098(8) -0.022(7) -0.024(6) -0.043(7) C4 0.113(9) 0.111(10) 0.083(8) -0.033(7) -0.015(7) -0.052(8) C5 0.143(11) 0.067(6) 0.096(8) -0.036(6) 0.015(8) -0.051(7) C6 0.093(7) 0.056(5) 0.078(6) -0.015(5) 0.005(5) -0.026(5) C7 0.092(7) 0.121(9) 0.062(6) 0.012(6) -0.006(5) -0.062(7) C8 0.110(9) 0.157(12) 0.102(9) 0.040(9) -0.017(7) -0.072(9) C9 0.116(9) 0.080(7) 0.118(9) -0.017(7) 0.014(7) -0.056(7) C10 0.174(12) 0.126(10) 0.086(8) 0.011(7) 0.008(8) -0.101(10) C11 0.069(7) 0.125(10) 0.114(9) 0.010(8) 0.020(6) -0.024(6) C12 0.106(10) 0.081(9) 0.240(19) -0.010(10) 0.065(10) 0.001(7) C13 0.090(7) 0.114(9) 0.084(7) 0.025(6) -0.017(6) -0.057(7) C14 0.065(6) 0.103(8) 0.141(11) -0.007(8) -0.011(6) -0.030(6) C15 0.182(14) 0.228(18) 0.112(10) -0.086(11) 0.076(10) -0.142(14) C16 0.27(2) 0.42(4) 0.145(15) -0.105(19) 0.095(16) -0.25(3) C17 0.116(12) 0.29(3) 0.167(16) 0.157(18) -0.048(11) -0.080(14) C18 0.143(15) 0.179(18) 0.38(3) 0.19(2) -0.117(19) -0.072(13) C19 0.055(4) 0.057(4) 0.038(4) -0.001(3) 0.000(3) -0.035(4) C20 0.059(5) 0.061(5) 0.040(4) 0.007(4) -0.003(3) -0.025(4) C21 0.058(5) 0.069(5) 0.034(4) 0.002(4) 0.003(3) -0.026(4) C22 0.080(6) 0.064(6) 0.097(8) 0.010(6) -0.014(6) -0.017(5) C23 0.103(9) 0.075(7) 0.119(10) 0.006(7) -0.006(8) -0.001(6) C24 0.076(7) 0.129(11) 0.082(8) 0.031(8) -0.010(6) 0.002(7) C25 0.081(7) 0.144(12) 0.067(7) -0.001(7) -0.015(6) -0.012(8) C26 0.084(7) 0.099(8) 0.066(6) 0.013(6) -0.030(5) -0.027(6) C27 0.062(5) 0.065(5) 0.038(4) 0.002(4) -0.015(3) -0.018(4) C28 0.085(6) 0.088(7) 0.056(5) -0.002(5) 0.010(5) -0.035(5) C29 0.087(8) 0.156(13) 0.072(7) 0.012(8) 0.006(6) -0.048(8) C30 0.088(8) 0.130(11) 0.061(7) -0.022(7) 0.006(6) -0.005(8) C31 0.109(9) 0.091(8) 0.099(9) -0.043(7) -0.023(7) -0.002(7) C32 0.079(6) 0.077(7) 0.078(7) -0.012(5) -0.009(5) -0.021(5) C33 0.068(5) 0.062(5) 0.045(4) 0.010(4) -0.009(4) -0.032(4) C34 0.069(5) 0.055(5) 0.041(4) 0.002(3) -0.012(4) -0.027(4) C35 0.137(11) 0.100(9) 0.116(10) 0.019(8) -0.071(9) -0.038(8) C36 0.102(10) 0.174(15) 0.130(12) -0.005(11) -0.035(9) -0.012(9) C37 0.176(13) 0.142(11) 0.044(5) -0.003(6) -0.007(7) -0.090(10) C38 0.157(13) 0.140(13) 0.116(12) -0.026(10) 0.011(10) 0.011(11) C39 0.173(12) 0.095(8) 0.077(7) 0.012(6) -0.055(8) -0.075(8) C40 0.215(16) 0.144(12) 0.121(11) 0.012(9) -0.086(11) -0.111(12) C41 0.126(9) 0.085(7) 0.060(6) -0.016(5) -0.008(6) -0.030(7) C42 0.079(8) 0.204(16) 0.126(11) -0.048(10) 0.000(7) -0.029(9) C43 0.088(7) 0.109(9) 0.104(8) 0.014(7) -0.043(7) -0.048(7) C44 0.073(8) 0.197(16) 0.155(14) -0.039(12) 0.007(8) -0.012(9) C45 0.137(9) 0.084(7) 0.059(6) 0.012(5) -0.024(6) -0.025(7) C46 0.218(17) 0.165(14) 0.094(10) 0.047(10) -0.077(11) -0.041(12) C47 0.079(6) 0.051(5) 0.057(5) -0.001(4) -0.004(4) -0.033(4) C48 0.076(6) 0.059(5) 0.074(6) 0.001(5) -0.009(5) -0.032(4) C49 0.092(7) 0.097(8) 0.074(6) 0.000(6) -0.003(5) -0.059(6) C50 0.136(10) 0.065(7) 0.120(10) 0.009(7) 0.002(8) -0.056(7) C51 0.126(9) 0.047(5) 0.136(10) 0.009(6) 0.004(8) -0.035(6) C52 0.103(7) 0.049(5) 0.091(7) -0.005(5) 0.009(6) -0.026(5) C53 0.084(6) 0.072(6) 0.053(5) -0.013(4) 0.006(4) -0.039(5) C54 0.082(7) 0.093(7) 0.074(6) -0.019(5) -0.001(5) -0.036(6) C55 0.102(9) 0.205(15) 0.059(7) -0.053(8) 0.026(6) -0.101(10) C56 0.203(18) 0.136(13) 0.074(9) -0.013(9) 0.003(10) -0.123(14) C57 0.177(14) 0.105(10) 0.085(9) 0.007(7) 0.008(9) -0.078(10) C58 0.106(7) 0.065(6) 0.073(6) 0.007(5) 0.001(5) -0.041(6) C59 0.145(10) 0.063(6) 0.069(6) -0.002(5) -0.018(6) -0.049(7) C60 0.144(13) 0.089(9) 0.235(19) -0.033(11) -0.064(13) 0.041(9) C61 0.081(8) 0.190(15) 0.117(10) -0.035(10) -0.030(7) -0.062(9) C62 0.096(10) 0.207(19) 0.24(2) -0.063(16) -0.049(12) 0.058(11) C63 0.109(8) 0.084(7) 0.061(6) 0.012(5) -0.011(5) -0.041(6) C64 0.193(14) 0.149(12) 0.060(7) 0.001(7) -0.030(8) -0.094(11) C65 0.180(13) 0.144(12) 0.082(8) 0.003(8) -0.049(8) -0.074(11) C66 0.154(14) 0.32(3) 0.091(10) -0.008(13) -0.035(9) -0.112(16) C67 0.102(9) 0.187(15) 0.094(9) -0.013(9) -0.019(7) -0.068(10) C68 0.120(10) 0.105(10) 0.171(14) -0.035(9) -0.064(10) 0.013(8) C69 0.246(18) 0.077(8) 0.098(9) -0.027(7) -0.067(11) -0.014(10) C70 0.158(15) 0.177(16) 0.169(16) -0.045(13) -0.043(12) 0.059(12) C71 0.078(6) 0.062(5) 0.047(4) -0.004(4) -0.023(4) -0.026(4) C72 0.070(5) 0.052(5) 0.059(5) 0.000(4) -0.011(4) -0.023(4) C73 0.067(5) 0.064(5) 0.061(5) -0.010(4) -0.009(4) -0.027(4) C74 0.107(8) 0.090(8) 0.088(8) -0.001(6) 0.011(6) -0.050(7) C75 0.072(7) 0.177(14) 0.118(11) -0.085(11) 0.029(7) -0.028(8) C76 0.108(9) 0.070(7) 0.119(11) -0.012(7) -0.020(8) -0.014(7) C77 0.128(10) 0.052(6) 0.109(10) -0.005(6) -0.030(8) -0.003(6) C78 0.106(7) 0.065(6) 0.059(5) -0.004(5) -0.018(5) -0.022(5) C79 0.070(5) 0.060(5) 0.052(5) -0.004(4) -0.018(4) -0.015(4) C80 0.144(10) 0.093(8) 0.070(7) 0.015(6) -0.040(7) -0.053(7) C81 0.171(13) 0.099(9) 0.107(10) 0.035(8) -0.073(10) -0.033(9) C82 0.123(10) 0.087(8) 0.073(7) 0.012(7) -0.030(7) 0.009(7) C83 0.085(7) 0.168(13) 0.064(7) -0.038(8) -0.033(6) -0.005(8) C84 0.086(6) 0.087(7) 0.066(6) -0.011(5) -0.019(5) -0.021(5) C85 0.068(5) 0.051(5) 0.060(5) -0.005(4) -0.013(4) -0.017(4) C86 0.068(5) 0.055(5) 0.059(5) -0.001(4) -0.016(4) -0.020(4) C87 0.082(8) 0.108(10) 0.178(14) -0.020(10) 0.019(8) -0.042(7) C88 0.097(10) 0.170(16) 0.26(2) 0.010(16) -0.046(12) -0.033(10) C89 0.143(12) 0.142(12) 0.099(10) 0.019(9) 0.012(9) -0.063(10) C90 0.163(17) 0.32(3) 0.165(17) 0.134(19) -0.031(14) -0.078(18) C91 0.166(17) 0.25(2) 0.30(3) -0.18(2) 0.168(18) -0.126(17) C92 0.23(3) 0.56(6) 0.43(5) -0.38(5) -0.02(3) 0.06(3) C93 0.135(11) 0.112(10) 0.128(12) -0.036(9) 0.040(9) -0.019(9) C94 0.113(11) 0.158(14) 0.166(15) -0.020(12) -0.019(10) 0.022(9) C95 0.167(13) 0.155(13) 0.064(7) -0.005(8) 0.008(8) -0.070(11) C96 0.216(19) 0.155(15) 0.138(14) 0.037(12) -0.071(13) 0.001(14) C97 0.197(15) 0.133(11) 0.116(11) -0.027(9) 0.078(10) -0.100(11) C98 0.25(2) 0.20(2) 0.20(2) -0.001(16) 0.014(17) -0.145(18) C99 0.075(5) 0.052(5) 0.059(5) -0.009(4) 0.002(4) -0.023(4) C100 0.096(7) 0.087(7) 0.079(6) -0.012(5) -0.024(6) -0.047(6) C101 0.142(12) 0.110(10) 0.134(12) -0.006(9) -0.032(9) -0.064(10) C102 0.188(15) 0.156(14) 0.066(7) -0.032(8) -0.009(8) -0.111(12) C103 0.186(14) 0.060(7) 0.121(11) -0.028(7) 0.005(10) -0.043(8) C104 0.102(8) 0.060(6) 0.103(8) -0.029(6) -0.003(6) -0.019(5) P1 0.0651(13) 0.0681(14) 0.0574(13) -0.0046(11) 0.0062(10) -0.0343(11) P2 0.0773(15) 0.1011(19) 0.0525(13) 0.0080(13) -0.0055(11) -0.0566(15) P3 0.1059(19) 0.0677(15) 0.0533(13) 0.0068(11) -0.0273(13) -0.0461(14) P4 0.0661(13) 0.0537(12) 0.0524(12) 0.0008(10) -0.0142(10) -0.0184(10) P5 0.0624(13) 0.0567(12) 0.0551(12) -0.0035(10) -0.0090(10) -0.0223(10) P6 0.0788(15) 0.0685(15) 0.0573(13) -0.0043(11) -0.0144(11) -0.0317(12) P7 0.0771(16) 0.0818(18) 0.0847(18) -0.0185(15) 0.0194(14) -0.0288(14) P8 0.0881(17) 0.0595(14) 0.0634(14) -0.0101(12) 0.0095(12) -0.0235(12) Pt1 0.05045(17) 0.04819(17) 0.04658(16) -0.00368(13) -0.00125(12) -0.02349(13) Pt2 0.06173(19) 0.04569(17) 0.04522(17) 0.00000(13) -0.00494(13) -0.02519(14) Pt3 0.05681(18) 0.05277(18) 0.05229(18) -0.00164(14) -0.00754(14) -0.02134(14) Pt4 0.05586(18) 0.04129(16) 0.05711(19) -0.00673(13) -0.00679(14) -0.01578(13) Si1 0.0574(12) 0.0506(12) 0.0401(11) 0.0044(9) -0.0060(9) -0.0246(10) Si2 0.0682(14) 0.0497(12) 0.0454(11) -0.0038(9) -0.0116(10) -0.0247(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C6 1.393(12) . ? C1 C2 1.395(11) . ? C1 Pt1 2.072(8) . ? C2 C3 1.367(12) . ? C3 C4 1.335(15) . ? C4 C5 1.361(15) . ? C5 C6 1.380(14) . ? C7 C8 1.472(15) . ? C7 P1 1.784(9) . ? C9 C10 1.557(13) . ? C9 P1 1.823(10) . ? C11 C12 1.458(16) . ? C11 P1 1.821(10) . ? C13 C14 1.507(13) . ? C13 P2 1.785(9) . ? C15 C16 1.437(17) . ? C15 P2 1.925(14) . ? C17 P2 1.686(13) . ? C17 C18 1.73(3) . ? C19 C20 1.210(10) . ? C19 Pt1 2.019(7) . ? C20 Si1 1.807(8) . ? C21 C22 1.374(12) . ? C21 C26 1.391(11) . ? C21 Si1 1.889(8) . ? C22 C23 1.394(14) . ? C23 C24 1.349(17) . ? C24 C25 1.407(17) . ? C25 C26 1.371(13) . ? C27 C32 1.379(12) . ? C27 C28 1.399(11) . ? C27 Si1 1.877(8) . ? C28 C29 1.403(15) . ? C29 C30 1.335(17) . ? C30 C31 1.322(16) . ? C31 C32 1.413(15) . ? C33 C34 1.196(9) . ? C33 Si1 1.821(7) . ? C34 Pt2 2.027(7) . ? C35 C36 1.590(17) . ? C35 P3 1.813(12) . ? C37 C38 1.548(17) . ? C37 P3 1.855(11) . ? C39 C40 1.498(13) . ? C39 P3 1.822(9) . ? C41 C42 1.502(14) . ? C41 P4 1.828(11) . ? C43 C44 1.551(17) . ? C43 P4 1.846(10) . ? C45 C46 1.446(15) . ? C45 P4 1.832(9) . ? C47 C48 1.391(12) . ? C47 C52 1.409(12) . ? C47 Pt2 2.060(7) . ? C48 C49 1.408(11) . ? C49 C50 1.388(15) . ? C50 C51 1.352(15) . ? C51 C52 1.387(12) . ? C53 C58 1.376(13) . ? C53 C54 1.419(13) . ? C53 Pt3 2.071(8) . ? C54 C55 1.426(15) . ? C55 C56 1.388(19) . ? C56 C57 1.27(2) . ? C57 C58 1.390(14) . ? C59 C60 1.484(16) . ? C59 P5 1.837(9) . ? C61 C62 1.525(19) . ? C61 P5 1.841(11) . ? C63 C64 1.568(14) . ? C63 P5 1.818(9) . ? C65 C66 1.620(17) . ? C65 P6 1.766(12) . ? C67 C68 1.559(17) . ? C67 P6 1.842(11) . ? C69 C70 1.72(2) . ? C69 P6 1.844(12) . ? C71 C72 1.221(11) . ? C71 Pt3 2.011(8) . ? C72 Si2 1.810(8) . ? C73 C74 1.398(13) . ? C73 C78 1.400(11) . ? C73 Si2 1.857(9) . ? C74 C75 1.469(16) . ? C75 C76 1.303(17) . ? C76 C77 1.345(16) . ? C77 C78 1.386(14) . ? C79 C80 1.379(12) . ? C79 C84 1.381(11) . ? C79 Si2 1.872(8) . ? C80 C81 1.360(13) . ? C81 C82 1.347(16) . ? C82 C83 1.330(16) . ? C83 C84 1.449(13) . ? C85 C86 1.226(10) . ? C85 Si2 1.814(8) . ? C86 Pt4 2.000(8) . ? C87 C88 1.532(18) . ? C87 P7 1.848(12) . ? C89 C90 1.407(18) . ? C89 P7 1.819(13) . ? C91 C92 1.06(3) . ? C91 P7 1.773(18) . ? C93 C94 1.553(18) . ? C93 P8 1.713(13) . ? C95 C96 1.514(19) . ? C95 P8 1.848(12) . ? C97 C98 1.374(18) . ? C97 P8 1.800(12) . ? C99 C104 1.381(12) . ? C99 C100 1.390(12) . ? C99 Pt4 2.061(8) . ? C100 C101 1.367(15) . ? C101 C102 1.337(18) . ? C102 C103 1.386(18) . ? C103 C104 1.382(14) . ? P1 Pt1 2.295(2) . ? P2 Pt1 2.276(2) . ? P3 Pt2 2.275(2) . ? P4 Pt2 2.276(2) . ? P5 Pt3 2.282(2) . ? P6 Pt3 2.297(2) . ? P7 Pt4 2.278(3) . ? P8 Pt4 2.268(2) . ? 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 C6 C1 C2 113.2(8) . . ? C6 C1 Pt1 123.8(7) . . ? C2 C1 Pt1 123.1(6) . . ? C3 C2 C1 125.6(10) . . ? C4 C3 C2 118.4(11) . . ? C3 C4 C5 119.9(10) . . ? C4 C5 C6 121.3(10) . . ? C5 C6 C1 121.5(10) . . ? C8 C7 P1 115.7(9) . . ? C10 C9 P1 115.3(8) . . ? C12 C11 P1 114.2(9) . . ? C14 C13 P2 118.8(8) . . ? C16 C15 P2 121.8(13) . . ? P2 C17 C18 101.8(12) . . ? C20 C19 Pt1 177.6(6) . . ? C19 C20 Si1 176.3(7) . . ? C22 C21 C26 117.2(8) . . ? C22 C21 Si1 121.4(6) . . ? C26 C21 Si1 121.2(7) . . ? C21 C22 C23 121.7(10) . . ? C24 C23 C22 119.5(12) . . ? C23 C24 C25 121.0(11) . . ? C26 C25 C24 117.9(11) . . ? C25 C26 C21 122.6(11) . . ? C32 C27 C28 116.7(9) . . ? C32 C27 Si1 123.0(7) . . ? C28 C27 Si1 120.3(7) . . ? C27 C28 C29 120.5(10) . . ? C30 C29 C28 120.2(11) . . ? C31 C30 C29 121.7(11) . . ? C30 C31 C32 119.8(11) . . ? C27 C32 C31 121.1(10) . . ? C34 C33 Si1 176.1(8) . . ? C33 C34 Pt2 177.3(7) . . ? C36 C35 P3 111.8(8) . . ? C38 C37 P3 111.1(8) . . ? C40 C39 P3 117.6(8) . . ? C42 C41 P4 113.7(8) . . ? C44 C43 P4 110.8(8) . . ? C46 C45 P4 118.6(9) . . ? C48 C47 C52 115.6(7) . . ? C48 C47 Pt2 122.8(6) . . ? C52 C47 Pt2 121.6(6) . . ? C47 C48 C49 123.8(9) . . ? C50 C49 C48 117.4(9) . . ? C51 C50 C49 120.5(9) . . ? C50 C51 C52 121.7(11) . . ? C51 C52 C47 120.9(10) . . ? C58 C53 C54 114.7(8) . . ? C58 C53 Pt3 122.5(7) . . ? C54 C53 Pt3 122.8(7) . . ? C53 C54 C55 119.8(11) . . ? C56 C55 C54 120.1(12) . . ? C57 C56 C55 119.7(13) . . ? C56 C57 C58 122.2(15) . . ? C53 C58 C57 123.4(11) . . ? C60 C59 P5 115.1(8) . . ? C62 C61 P5 112.7(9) . . ? C64 C63 P5 116.4(7) . . ? C66 C65 P6 117.2(9) . . ? C68 C67 P6 110.2(9) . . ? C70 C69 P6 107.3(10) . . ? C72 C71 Pt3 177.5(8) . . ? C71 C72 Si2 168.3(8) . . ? C74 C73 C78 112.9(9) . . ? C74 C73 Si2 121.9(7) . . ? C78 C73 Si2 124.9(7) . . ? C73 C74 C75 119.9(10) . . ? C76 C75 C74 122.7(12) . . ? C75 C76 C77 118.9(13) . . ? C76 C77 C78 120.3(11) . . ? C77 C78 C73 125.2(10) . . ? C80 C79 C84 113.8(8) . . ? C80 C79 Si2 124.2(7) . . ? C84 C79 Si2 122.0(7) . . ? C81 C80 C79 126.4(10) . . ? C82 C81 C80 119.2(12) . . ? C83 C82 C81 118.9(11) . . ? C82 C83 C84 122.0(11) . . ? C79 C84 C83 119.6(10) . . ? C86 C85 Si2 170.7(8) . . ? C85 C86 Pt4 177.7(8) . . ? C88 C87 P7 116.1(8) . . ? C90 C89 P7 108.5(11) . . ? C92 C91 P7 125(3) . . ? C94 C93 P8 110.3(10) . . ? C96 C95 P8 114.9(10) . . ? C98 C97 P8 124.2(12) . . ? C104 C99 C100 116.1(9) . . ? C104 C99 Pt4 122.2(7) . . ? C100 C99 Pt4 121.7(7) . . ? C101 C100 C99 123.9(11) . . ? C102 C101 C100 118.5(13) . . ? C101 C102 C103 120.8(12) . . ? C104 C103 C102 120.0(12) . . ? C99 C104 C103 120.7(11) . . ? C7 P1 C11 107.8(6) . . ? C7 P1 C9 102.6(5) . . ? C11 P1 C9 103.9(6) . . ? C7 P1 Pt1 116.4(3) . . ? C11 P1 Pt1 111.7(4) . . ? C9 P1 Pt1 113.5(4) . . ? C17 P2 C13 110.0(7) . . ? C17 P2 C15 97.4(10) . . ? C13 P2 C15 101.2(6) . . ? C17 P2 Pt1 114.1(5) . . ? C13 P2 Pt1 118.4(3) . . ? C15 P2 Pt1 113.0(4) . . ? C35 P3 C39 108.0(6) . . ? C35 P3 C37 103.6(6) . . ? C39 P3 C37 103.8(6) . . ? C35 P3 Pt2 111.7(4) . . ? C39 P3 Pt2 116.5(3) . . ? C37 P3 Pt2 112.3(4) . . ? C41 P4 C45 106.3(5) . . ? C41 P4 C43 101.5(5) . . ? C45 P4 C43 106.0(5) . . ? C41 P4 Pt2 110.2(3) . . ? C45 P4 Pt2 117.4(3) . . ? C43 P4 Pt2 114.0(4) . . ? C63 P5 C59 104.2(5) . . ? C63 P5 C61 105.6(5) . . ? C59 P5 C61 103.4(6) . . ? C63 P5 Pt3 117.7(3) . . ? C59 P5 Pt3 112.7(3) . . ? C61 P5 Pt3 112.0(4) . . ? C65 P6 C67 101.6(6) . . ? C65 P6 C69 108.8(7) . . ? C67 P6 C69 99.9(7) . . ? C65 P6 Pt3 116.3(4) . . ? C67 P6 Pt3 113.0(4) . . ? C69 P6 Pt3 115.3(4) . . ? C91 P7 C89 104.2(10) . . ? C91 P7 C87 107.6(8) . . ? C89 P7 C87 99.6(6) . . ? C91 P7 Pt4 118.0(5) . . ? C89 P7 Pt4 112.1(5) . . ? C87 P7 Pt4 113.5(5) . . ? C93 P8 C97 103.8(7) . . ? C93 P8 C95 105.3(7) . . ? C97 P8 C95 104.1(7) . . ? C93 P8 Pt4 113.6(5) . . ? C97 P8 Pt4 118.4(4) . . ? C95 P8 Pt4 110.4(4) . . ? C19 Pt1 C1 177.9(3) . . ? C19 Pt1 P2 90.93(19) . . ? C1 Pt1 P2 88.9(2) . . ? C19 Pt1 P1 91.66(19) . . ? C1 Pt1 P1 88.4(2) . . ? P2 Pt1 P1 176.17(8) . . ? C34 Pt2 C47 177.8(3) . . ? C34 Pt2 P3 89.8(2) . . ? C47 Pt2 P3 90.9(2) . . ? C34 Pt2 P4 87.7(2) . . ? C47 Pt2 P4 91.6(2) . . ? P3 Pt2 P4 176.29(9) . . ? C71 Pt3 C53 176.1(4) . . ? C71 Pt3 P5 87.7(2) . . ? C53 Pt3 P5 91.0(2) . . ? C71 Pt3 P6 91.6(2) . . ? C53 Pt3 P6 89.8(2) . . ? P5 Pt3 P6 178.67(8) . . ? C86 Pt4 C99 177.3(3) . . ? C86 Pt4 P8 90.5(3) . . ? C99 Pt4 P8 91.1(2) . . ? C86 Pt4 P7 86.5(3) . . ? C99 Pt4 P7 91.9(2) . . ? P8 Pt4 P7 177.01(10) . . ? C20 Si1 C33 114.7(3) . . ? C20 Si1 C27 109.1(3) . . ? C33 Si1 C27 107.4(4) . . ? C20 Si1 C21 107.4(4) . . ? C33 Si1 C21 110.4(3) . . ? C27 Si1 C21 107.5(3) . . ? C72 Si2 C85 112.2(4) . . ? C72 Si2 C73 105.4(4) . . ? C85 Si2 C73 113.7(4) . . ? C72 Si2 C79 113.3(4) . . ? C85 Si2 C79 105.6(4) . . ? C73 Si2 C79 106.7(4) . . ? _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.937 _refine_diff_density_max 1.254 _refine_diff_density_min -1.311 _refine_diff_density_rms 0.123 #===========================End of compound 2========================== #==========================Data of compound 5========================== data_wy0605wc _database_code_CSD 191136 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H70 P4 Pt2' _chemical_formula_weight 1089.04 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Fdd2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 16.1148(13) _cell_length_b 65.387(5) _cell_length_c 9.1219(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9611.8(14) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4304 _exptl_absorpt_coefficient_mu 5.973 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.5196 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13649 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -68 _diffrn_reflns_limit_k_max 84 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 27.50 _reflns_number_total 4852 _reflns_number_gt 4642 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+55.3103P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef ? _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 4852 _refine_ls_number_parameters 218 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0365 _refine_ls_R_factor_gt 0.0346 _refine_ls_wR_factor_ref 0.0902 _refine_ls_wR_factor_gt 0.0891 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6933(5) 0.92000(11) 0.3374(10) 0.054(2) Uani 1 1 d . . . C2 C 0.6934(5) 0.91005(14) 0.2016(12) 0.067(2) Uani 1 1 d . . . H2A H 0.7277 0.9150 0.1276 0.081 Uiso 1 1 calc R . . C3 C 0.6429(6) 0.89267(17) 0.1727(14) 0.086(4) Uani 1 1 d . . . H3A H 0.6456 0.8861 0.0825 0.103 Uiso 1 1 calc R . . C4 C 0.5910(6) 0.88595(15) 0.2781(17) 0.084(4) Uani 1 1 d . . . H4A H 0.5576 0.8746 0.2597 0.101 Uiso 1 1 calc R . . C5 C 0.5867(6) 0.89525(14) 0.4094(15) 0.079(4) Uani 1 1 d . . . H5A H 0.5500 0.8905 0.4803 0.094 Uiso 1 1 calc R . . C6 C 0.6377(5) 0.91223(12) 0.4393(11) 0.061(2) Uani 1 1 d . . . H6A H 0.6340 0.9185 0.5307 0.073 Uiso 1 1 calc R . . C7 C 0.8481(6) 0.89486(13) 0.4542(14) 0.074(3) Uani 1 1 d . . . H7A H 0.8009 0.8928 0.5186 0.089 Uiso 1 1 calc R . . H7B H 0.8304 0.8913 0.3558 0.089 Uiso 1 1 calc R . . C8 C 0.9161(9) 0.87983(17) 0.4999(17) 0.101(4) Uani 1 1 d . . . H8A H 0.8949 0.8661 0.4955 0.152 Uiso 1 1 calc R . . H8B H 0.9335 0.8828 0.5982 0.152 Uiso 1 1 calc R . . H8C H 0.9626 0.8811 0.4347 0.152 Uiso 1 1 calc R . . C9 C 0.9082(10) 0.9275(2) 0.641(2) 0.120(6) Uani 1 1 d . . . H9A H 0.9529 0.9182 0.6669 0.144 Uiso 1 1 calc R . . H9B H 0.9303 0.9413 0.6437 0.144 Uiso 1 1 calc R . . C10 C 0.8407(17) 0.9257(4) 0.7551(17) 0.166(9) Uani 1 1 d . . . H10A H 0.8629 0.9289 0.8500 0.249 Uiso 1 1 calc R . . H10B H 0.8194 0.9120 0.7557 0.249 Uiso 1 1 calc R . . H10C H 0.7966 0.9351 0.7321 0.249 Uiso 1 1 calc R . . C11 C 0.9680(7) 0.9240(2) 0.352(3) 0.136(7) Uani 1 1 d . . . H11A H 0.9920 0.9375 0.3666 0.163 Uiso 1 1 calc R . . H11B H 1.0077 0.9139 0.3860 0.163 Uiso 1 1 calc R . . C12 C 0.9494(15) 0.9206(4) 0.184(3) 0.208(14) Uani 1 1 d . . . H12A H 1.0000 0.9218 0.1288 0.312 Uiso 1 1 calc R . . H12B H 0.9103 0.9306 0.1504 0.312 Uiso 1 1 calc R . . H12C H 0.9266 0.9071 0.1695 0.312 Uiso 1 1 calc R . . C13 C 0.5810(8) 0.96509(19) 0.4432(16) 0.094(4) Uani 1 1 d . . . H13A H 0.5387 0.9748 0.4130 0.112 Uiso 1 1 calc R . . H13B H 0.5569 0.9515 0.4404 0.112 Uiso 1 1 calc R . . C14 C 0.6079(14) 0.9699(3) 0.599(2) 0.167(9) Uani 1 1 d . . . H14A H 0.5607 0.9691 0.6631 0.251 Uiso 1 1 calc R . . H14B H 0.6307 0.9835 0.6026 0.251 Uiso 1 1 calc R . . H14C H 0.6491 0.9602 0.6298 0.251 Uiso 1 1 calc R . . C15 C 0.6192(8) 0.96138(17) 0.1394(18) 0.089(3) Uani 1 1 d . . . H15A H 0.5932 0.9480 0.1422 0.107 Uiso 1 1 calc R . . H15B H 0.5760 0.9715 0.1234 0.107 Uiso 1 1 calc R . . C16 C 0.6809(16) 0.9621(3) 0.0121(16) 0.159(9) Uani 1 1 d . . . H16A H 0.6522 0.9595 -0.0783 0.238 Uiso 1 1 calc R . . H16B H 0.7230 0.9520 0.0265 0.238 Uiso 1 1 calc R . . H16C H 0.7061 0.9754 0.0080 0.238 Uiso 1 1 calc R . . C17 C 0.6998(8) 0.99291(15) 0.3082(16) 0.091(4) Uani 1 1 d . . . H17A H 0.7305 0.9959 0.3973 0.109 Uiso 1 1 calc R . . H17B H 0.7379 0.9946 0.2269 0.109 Uiso 1 1 calc R . . C18 C 0.6321(9) 1.00883(19) 0.2930(19) 0.113(5) Uani 1 1 d . . . H18A H 0.6564 1.0222 0.2923 0.169 Uiso 1 1 calc R . . H18B H 0.5943 1.0077 0.3741 0.169 Uiso 1 1 calc R . . H18C H 0.6025 1.0066 0.2030 0.169 Uiso 1 1 calc R . . C19 C 0.8570(4) 0.96628(11) 0.3991(11) 0.052(2) Uani 1 1 d . . . C20 C 0.9115(5) 0.97912(11) 0.4043(10) 0.055(2) Uani 1 1 d . . . C21 C 0.9731(4) 0.99358(12) 0.4057(11) 0.056(2) Uani 1 1 d . . . P1 P 0.87368(13) 0.92182(3) 0.4556(3) 0.0612(6) Uani 1 1 d . . . P2 P 0.66903(13) 0.96630(3) 0.3140(3) 0.0547(5) Uani 1 1 d . . . Pt1 Pt 0.772948(14) 0.943963(4) 0.37551(6) 0.04715(10) Uani 1 1 d . . . 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 C1 0.041(3) 0.043(3) 0.077(7) 0.005(3) -0.010(3) -0.002(3) C2 0.052(5) 0.065(5) 0.085(7) -0.015(5) -0.005(4) -0.005(4) C3 0.067(6) 0.081(6) 0.109(10) -0.037(6) -0.031(6) -0.003(5) C4 0.056(5) 0.053(5) 0.143(12) 0.005(6) -0.020(6) -0.016(4) C5 0.058(5) 0.053(5) 0.125(12) 0.022(5) 0.000(5) -0.017(4) C6 0.053(4) 0.047(4) 0.082(6) 0.006(4) -0.001(4) -0.014(3) C7 0.064(5) 0.047(4) 0.111(8) -0.004(5) -0.020(5) -0.003(4) C8 0.102(9) 0.063(6) 0.139(12) 0.002(6) -0.041(8) 0.015(6) C9 0.130(12) 0.080(7) 0.151(15) -0.018(10) -0.074(13) 0.008(7) C10 0.25(3) 0.18(2) 0.061(9) 0.001(10) -0.011(13) 0.05(2) C11 0.057(6) 0.091(8) 0.26(2) -0.005(14) 0.019(12) 0.017(5) C12 0.165(18) 0.22(2) 0.24(3) -0.06(2) 0.14(2) -0.043(18) C13 0.077(7) 0.088(7) 0.117(11) 0.025(7) 0.036(7) 0.020(6) C14 0.20(2) 0.188(19) 0.111(17) 0.010(14) 0.071(15) 0.072(16) C15 0.097(7) 0.076(6) 0.094(9) 0.017(7) -0.024(8) -0.001(5) C16 0.26(3) 0.166(17) 0.050(8) 0.003(9) 0.005(11) 0.042(18) C17 0.088(7) 0.054(5) 0.132(11) 0.003(6) -0.028(7) -0.006(5) C18 0.110(10) 0.070(7) 0.158(14) 0.015(8) -0.044(10) 0.007(7) C19 0.039(3) 0.046(3) 0.069(6) 0.005(4) -0.002(4) -0.004(3) C20 0.047(4) 0.048(4) 0.069(6) -0.004(3) -0.002(4) -0.011(3) C21 0.044(4) 0.047(4) 0.078(7) 0.001(4) -0.001(4) -0.003(3) P1 0.0413(10) 0.0511(11) 0.0912(18) -0.0050(11) -0.0062(10) -0.0010(8) P2 0.0488(11) 0.0478(10) 0.0676(13) 0.0071(9) -0.0047(9) -0.0044(8) Pt1 0.03721(12) 0.04410(12) 0.06016(16) -0.00025(13) 0.00110(13) -0.00894(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C6 1.388(12) . ? C1 C2 1.399(13) . ? C1 Pt1 2.055(7) . ? C2 C3 1.422(13) . ? C3 C4 1.348(18) . ? C4 C5 1.345(18) . ? C5 C6 1.409(11) . ? C7 C8 1.530(14) . ? C7 P1 1.810(9) . ? C9 C10 1.51(3) . ? C9 P1 1.822(18) . ? C11 C12 1.58(4) . ? C11 P1 1.795(17) . ? C13 C14 1.52(2) . ? C13 P2 1.846(11) . ? C15 C16 1.53(2) . ? C15 P2 1.812(15) . ? C17 C18 1.515(16) . ? C17 P2 1.810(10) . ? C19 C20 1.217(10) . ? C19 Pt1 2.002(7) . ? C20 C21 1.370(10) . ? C21 C21 1.208(14) 2_775 ? P1 Pt1 2.295(2) . ? P2 Pt1 2.292(2) . ? 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 C6 C1 C2 115.0(8) . . ? C6 C1 Pt1 124.7(7) . . ? C2 C1 Pt1 120.3(6) . . ? C1 C2 C3 122.4(10) . . ? C4 C3 C2 118.9(11) . . ? C5 C4 C3 121.3(9) . . ? C4 C5 C6 119.9(10) . . ? C1 C6 C5 122.4(10) . . ? C8 C7 P1 117.4(7) . . ? C10 C9 P1 113.8(12) . . ? C12 C11 P1 109.8(12) . . ? C14 C13 P2 111.7(11) . . ? C16 C15 P2 111.9(11) . . ? C18 C17 P2 117.7(9) . . ? C20 C19 Pt1 174.7(8) . . ? C19 C20 C21 178.3(11) . . ? C21 C21 C20 179.3(9) 2_775 . ? C11 P1 C7 105.4(6) . . ? C11 P1 C9 102.4(10) . . ? C7 P1 C9 105.9(6) . . ? C11 P1 Pt1 112.4(7) . . ? C7 P1 Pt1 116.8(3) . . ? C9 P1 Pt1 112.6(5) . . ? C17 P2 C15 105.5(6) . . ? C17 P2 C13 105.7(6) . . ? C15 P2 C13 102.3(7) . . ? C17 P2 Pt1 114.8(4) . . ? C15 P2 Pt1 115.2(4) . . ? C13 P2 Pt1 112.2(4) . . ? C19 Pt1 C1 175.0(4) . . ? C19 Pt1 P2 93.2(2) . . ? C1 Pt1 P2 89.3(2) . . ? C19 Pt1 P1 87.0(2) . . ? C1 Pt1 P1 90.8(2) . . ? P2 Pt1 P1 175.57(10) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.408 _refine_diff_density_min -1.271 _refine_diff_density_rms 0.092 #==========================End of compound 5=========================== #==========================End of data=================================