# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Andrew Weller' 'Michael J. Ingleson' 'M. Mahon' _publ_contact_author_name 'Dr Andrew Weller' _publ_contact_author_address ; Department of Chemistry University of Bath Bath BA2 7AY UNITED KINGDOM ; _publ_contact_author_email A.S.WELLER@BATH.AC.UK _publ_requested_journal 'Chemical Communications' _publ_section_title ; [(iPr3P)2Pt(Me)]+: A Pt(II) complex with an agostic interaction that undergoes C-H activation ; data_h04asw12 _database_code_depnum_ccdc_archive 'CCDC 245432' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Compound 1' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H79 B11 P2 Pt' _chemical_formula_weight 827.88 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' B B 0.0013 0.0007 '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 9.2420(4) _cell_length_b 12.9830(5) _cell_length_c 18.3320(7) _cell_angle_alpha 87.4860(10) _cell_angle_beta 86.543(2) _cell_angle_gamma 86.672(2) _cell_volume 2190.13(15) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 18 _exptl_crystal_description Tabloid _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.255 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 856 _exptl_absorpt_coefficient_mu 3.296 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.65 _exptl_absorpt_correction_T_max 0.85 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 KappaCCD _diffrn_measurement_method KappaCCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29224 _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_sigmaI/netI 0.0509 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 4.46 _diffrn_reflns_theta_max 27.52 _reflns_number_total 8719 _reflns_number_gt 7261 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction 'Denzo and Scalepack (otwinowski & Minor, 1997' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _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. Hydrogens attached to C31 located and refined subjects to being restrained at a distance of 0.89 ÷ from C31. H™H distances within this methyl group were treated as being similar, and the non-agostically bonded hydrogens were restrained to a distance on 2.07 ÷ from C29. ; _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^)+(0.0264P)^2^+5.7621P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8719 _refine_ls_number_parameters 441 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.0537 _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.0876 _refine_ls_wR_factor_gt 0.0832 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.012 _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 Pt1 Pt 0.46917(2) 0.798337(15) 0.213112(10) 0.03357(7) Uani 1 1 d . . . P1 P 0.39263(14) 0.77697(10) 0.09700(6) 0.0330(3) Uani 1 1 d . . . P2 P 0.54032(14) 0.79480(10) 0.33146(6) 0.0343(3) Uani 1 1 d . . . C1 C 0.8320(5) 0.3897(4) 0.3162(3) 0.0376(11) Uani 1 1 d . . . H1 H 0.7427 0.4467 0.3341 0.045 Uiso 1 1 calc R . . C2 C 0.6681(6) 0.2286(6) 0.3874(3) 0.0612(17) Uani 1 1 d . . . H2A H 0.6254 0.2870 0.4149 0.092 Uiso 1 1 calc R . . H2B H 0.6945 0.1713 0.4216 0.092 Uiso 1 1 calc R . . H2C H 0.5974 0.2063 0.3545 0.092 Uiso 1 1 calc R . . C3 C 0.9127(7) 0.3650(5) 0.4650(3) 0.0530(14) Uani 1 1 d . . . H3A H 1.0062 0.3723 0.4861 0.080 Uiso 1 1 calc R . . H3B H 0.8609 0.3105 0.4923 0.080 Uiso 1 1 calc R . . H3C H 0.8545 0.4304 0.4677 0.080 Uiso 1 1 calc R . . C4 C 1.0392(7) 0.5393(4) 0.3410(3) 0.0560(15) Uani 1 1 d . . . H4A H 1.0654 0.5832 0.2979 0.084 Uiso 1 1 calc R . . H4B H 1.1198 0.5335 0.3736 0.084 Uiso 1 1 calc R . . H4C H 0.9525 0.5699 0.3669 0.084 Uiso 1 1 calc R . . C5 C 0.8754(7) 0.5133(5) 0.1835(3) 0.0537(14) Uani 1 1 d . . . H5A H 0.7904 0.5504 0.2065 0.081 Uiso 1 1 calc R . . H5B H 0.8523 0.4923 0.1350 0.081 Uiso 1 1 calc R . . H5C H 0.9569 0.5586 0.1785 0.081 Uiso 1 1 calc R . . C6 C 0.6442(6) 0.3205(5) 0.2129(3) 0.0559(15) Uani 1 1 d . . . H6A H 0.5771 0.3665 0.2414 0.084 Uiso 1 1 calc R . . H6B H 0.6049 0.2520 0.2128 0.084 Uiso 1 1 calc R . . H6C H 0.6563 0.3486 0.1626 0.084 Uiso 1 1 calc R . . C7 C 1.0182(7) 0.1132(5) 0.4064(3) 0.0536(14) Uani 1 1 d . . . H7B H 0.9448 0.1155 0.4473 0.080 Uiso 1 1 calc R . . H7C H 1.1150 0.1158 0.4251 0.080 Uiso 1 1 calc R . . H7A H 1.0124 0.0490 0.3807 0.080 Uiso 1 1 calc R . . C8 C 1.2582(6) 0.3146(5) 0.3769(3) 0.0517(14) Uani 1 1 d . . . H8A H 1.3334 0.3454 0.3444 0.078 Uiso 1 1 calc R . . H8B H 1.2907 0.2439 0.3916 0.078 Uiso 1 1 calc R . . H8C H 1.2404 0.3556 0.4205 0.078 Uiso 1 1 calc R . . C9 C 1.2325(6) 0.4071(5) 0.1961(3) 0.0486(13) Uani 1 1 d . . . H9A H 1.3186 0.3600 0.2006 0.073 Uiso 1 1 calc R . . H9B H 1.2517 0.4744 0.2145 0.073 Uiso 1 1 calc R . . H9C H 1.2097 0.4154 0.1446 0.073 Uiso 1 1 calc R . . C10 C 0.9806(6) 0.2666(5) 0.1152(3) 0.0501(14) Uani 1 1 d . . . H10A H 0.8909 0.2378 0.1014 0.075 Uiso 1 1 calc R . . H10B H 1.0629 0.2173 0.1048 0.075 Uiso 1 1 calc R . . H10C H 0.9957 0.3314 0.0870 0.075 Uiso 1 1 calc R . . C11 C 0.8496(7) 0.0873(5) 0.2443(3) 0.0614(16) Uani 1 1 d . . . H11A H 0.7486 0.0796 0.2621 0.092 Uiso 1 1 calc R . . H11B H 0.9115 0.0316 0.2659 0.092 Uiso 1 1 calc R . . H11C H 0.8574 0.0840 0.1909 0.092 Uiso 1 1 calc R . . C12 C 1.2160(6) 0.1447(4) 0.2392(3) 0.0514(14) Uani 1 1 d . . . H12A H 1.2277 0.1464 0.1856 0.077 Uiso 1 1 calc R . . H12B H 1.1918 0.0752 0.2572 0.077 Uiso 1 1 calc R . . H12C H 1.3068 0.1625 0.2593 0.077 Uiso 1 1 calc R . . C13 C 0.5172(6) 0.9471(4) 0.1907(3) 0.0432(12) Uani 1 1 d . . . H13A H 0.4390 0.9931 0.2113 0.065 Uiso 1 1 calc R . . H13B H 0.5275 0.9598 0.1376 0.065 Uiso 1 1 calc R . . H13C H 0.6085 0.9603 0.2122 0.065 Uiso 1 1 calc R . . C14 C 0.2187(6) 0.8448(4) 0.0754(3) 0.0427(12) Uani 1 1 d . . . H14 H 0.1860 0.8154 0.0300 0.051 Uiso 1 1 calc R . . C15 C 0.1038(6) 0.8228(6) 0.1377(4) 0.0658(18) Uani 1 1 d . . . H15A H 0.1310 0.8534 0.1825 0.099 Uiso 1 1 calc R . . H15B H 0.0982 0.7480 0.1461 0.099 Uiso 1 1 calc R . . H15C H 0.0090 0.8531 0.1242 0.099 Uiso 1 1 calc R . . C16 C 0.2295(7) 0.9612(4) 0.0610(4) 0.0614(16) Uani 1 1 d . . . H16A H 0.1344 0.9923 0.0488 0.092 Uiso 1 1 calc R . . H16B H 0.3005 0.9737 0.0201 0.092 Uiso 1 1 calc R . . H16C H 0.2606 0.9921 0.1049 0.092 Uiso 1 1 calc R . . C17 C 0.5260(6) 0.8178(4) 0.0237(3) 0.0422(12) Uani 1 1 d . . . H17 H 0.5219 0.8949 0.0241 0.051 Uiso 1 1 calc R . . C18 C 0.4899(7) 0.7925(5) -0.0537(3) 0.0580(16) Uani 1 1 d . . . H18A H 0.5588 0.8245 -0.0893 0.087 Uiso 1 1 calc R . . H18B H 0.3911 0.8193 -0.0628 0.087 Uiso 1 1 calc R . . H18C H 0.4969 0.7174 -0.0585 0.087 Uiso 1 1 calc R . . C19 C 0.6819(6) 0.7833(5) 0.0394(3) 0.0548(15) Uani 1 1 d . . . H19A H 0.6956 0.7082 0.0355 0.082 Uiso 1 1 calc R . . H19B H 0.7016 0.8020 0.0889 0.082 Uiso 1 1 calc R . . H19C H 0.7488 0.8174 0.0038 0.082 Uiso 1 1 calc R . . C20 C 0.3574(5) 0.6386(4) 0.0917(3) 0.0375(11) Uani 1 1 d . . . H20 H 0.3043 0.6195 0.1390 0.045 Uiso 1 1 calc R . . C21 C 0.2584(6) 0.6100(4) 0.0314(3) 0.0492(14) Uani 1 1 d . . . H21A H 0.3041 0.6279 -0.0168 0.074 Uiso 1 1 calc R . . H21B H 0.1642 0.6483 0.0375 0.074 Uiso 1 1 calc R . . H21C H 0.2442 0.5357 0.0352 0.074 Uiso 1 1 calc R . . C22 C 0.4982(6) 0.5700(4) 0.0896(3) 0.0475(13) Uani 1 1 d . . . H22A H 0.4754 0.4981 0.1010 0.071 Uiso 1 1 calc R . . H22B H 0.5622 0.5925 0.1258 0.071 Uiso 1 1 calc R . . H22C H 0.5469 0.5756 0.0407 0.071 Uiso 1 1 calc R . . C23 C 0.4117(6) 0.8547(4) 0.3996(3) 0.0443(13) Uani 1 1 d . . . H23 H 0.4338 0.8233 0.4487 0.053 Uiso 1 1 calc R . . C24 C 0.2558(6) 0.8319(5) 0.3853(3) 0.0601(16) Uani 1 1 d . . . H24A H 0.1892 0.8636 0.4226 0.090 Uiso 1 1 calc R . . H24B H 0.2461 0.7570 0.3874 0.090 Uiso 1 1 calc R . . H24C H 0.2322 0.8604 0.3368 0.090 Uiso 1 1 calc R . . C25 C 0.4272(7) 0.9706(5) 0.4019(3) 0.0584(16) Uani 1 1 d . . . H25A H 0.4203 1.0021 0.3525 0.088 Uiso 1 1 calc R . . H25B H 0.5217 0.9836 0.4201 0.088 Uiso 1 1 calc R . . H25C H 0.3497 1.0009 0.4344 0.088 Uiso 1 1 calc R . . C26 C 0.7192(6) 0.8415(4) 0.3455(3) 0.0414(12) Uani 1 1 d . . . H26 H 0.7107 0.9184 0.3390 0.050 Uiso 1 1 calc R . . C27 C 0.7705(7) 0.8166(5) 0.4229(3) 0.0603(16) Uani 1 1 d . . . H27A H 0.7873 0.7417 0.4301 0.090 Uiso 1 1 calc R . . H27B H 0.6960 0.8417 0.4591 0.090 Uiso 1 1 calc R . . H27C H 0.8610 0.8503 0.4287 0.090 Uiso 1 1 calc R . . C28 C 0.8323(6) 0.8023(5) 0.2872(3) 0.0497(14) Uani 1 1 d . . . H28A H 0.9250 0.8330 0.2934 0.075 Uiso 1 1 calc R . . H28B H 0.7991 0.8220 0.2385 0.075 Uiso 1 1 calc R . . H28C H 0.8452 0.7270 0.2923 0.075 Uiso 1 1 calc R . . C29 C 0.5495(6) 0.6544(4) 0.3482(3) 0.0408(12) Uani 1 1 d D . . H29 H 0.6511 0.6292 0.3337 0.049 Uiso 1 1 calc R . . C30 C 0.5162(7) 0.6117(5) 0.4278(3) 0.0561(15) Uani 1 1 d . . . H30A H 0.4138 0.6279 0.4423 0.084 Uiso 1 1 calc R . . H30B H 0.5778 0.6437 0.4611 0.084 Uiso 1 1 calc R . . H30C H 0.5358 0.5367 0.4301 0.084 Uiso 1 1 calc R . . C31 C 0.4500(8) 0.6073(5) 0.2958(3) 0.0549(16) Uani 1 1 d D . . B2 B 0.8110(6) 0.2632(5) 0.3404(3) 0.0403(14) Uani 1 1 d . . . B3 B 0.9392(6) 0.3355(5) 0.3820(3) 0.0377(13) Uani 1 1 d . . . B4 B 1.0069(6) 0.4277(5) 0.3158(3) 0.0377(13) Uani 1 1 d . . . B5 B 0.9181(6) 0.4140(5) 0.2326(3) 0.0370(13) Uani 1 1 d . . . B6 B 0.7970(6) 0.3113(5) 0.2486(3) 0.0407(14) Uani 1 1 d . . . B7 B 0.9892(6) 0.2102(4) 0.3509(3) 0.0357(13) Uani 1 1 d . . . B8 B 1.1122(6) 0.3126(5) 0.3352(3) 0.0357(12) Uani 1 1 d . . . B9 B 1.0985(6) 0.3606(4) 0.2426(3) 0.0347(12) Uani 1 1 d . . . B10 B 0.9680(6) 0.2885(5) 0.2011(3) 0.0368(13) Uani 1 1 d . . . B11 B 0.9008(6) 0.1961(5) 0.2672(3) 0.0389(13) Uani 1 1 d . . . B12 B 1.0895(6) 0.2253(5) 0.2640(3) 0.0354(12) Uani 1 1 d . . . H31A H 0.478(5) 0.631(3) 0.2498(15) 0.049(15) Uiso 1 1 d D . . H31B H 0.461(4) 0.5367(15) 0.297(2) 0.051(17) Uiso 1 1 d D . . H31C H 0.3554(18) 0.627(4) 0.305(2) 0.20(6) Uiso 1 1 d 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 Pt1 0.03898(12) 0.03312(12) 0.02901(10) -0.00267(7) -0.00224(7) -0.00396(8) P1 0.0383(7) 0.0328(7) 0.0281(6) -0.0016(5) -0.0013(5) -0.0040(6) P2 0.0372(7) 0.0375(8) 0.0283(6) -0.0028(5) -0.0012(5) -0.0026(6) C1 0.033(3) 0.043(3) 0.037(3) -0.008(2) -0.005(2) 0.007(2) C2 0.046(3) 0.087(5) 0.051(3) 0.002(3) 0.006(3) -0.013(3) C3 0.057(4) 0.062(4) 0.040(3) -0.012(3) 0.000(2) 0.001(3) C4 0.074(4) 0.041(3) 0.055(3) -0.012(3) -0.008(3) -0.007(3) C5 0.059(4) 0.048(4) 0.053(3) 0.005(3) -0.011(3) 0.006(3) C6 0.038(3) 0.075(4) 0.056(3) -0.006(3) -0.010(2) -0.002(3) C7 0.064(4) 0.048(4) 0.048(3) 0.006(3) -0.006(3) -0.001(3) C8 0.039(3) 0.066(4) 0.052(3) 0.002(3) -0.012(2) -0.005(3) C9 0.044(3) 0.050(4) 0.051(3) 0.005(3) 0.000(2) -0.008(3) C10 0.054(3) 0.062(4) 0.035(3) -0.007(2) -0.004(2) -0.001(3) C11 0.071(4) 0.052(4) 0.063(4) -0.010(3) -0.007(3) -0.019(3) C12 0.060(4) 0.047(4) 0.045(3) -0.002(2) 0.002(3) 0.010(3) C13 0.057(3) 0.034(3) 0.040(3) -0.001(2) -0.004(2) -0.011(3) C14 0.042(3) 0.044(3) 0.043(3) -0.004(2) -0.007(2) -0.001(3) C15 0.046(3) 0.083(5) 0.067(4) -0.004(3) 0.004(3) 0.008(3) C16 0.068(4) 0.041(4) 0.076(4) -0.003(3) -0.016(3) 0.010(3) C17 0.050(3) 0.040(3) 0.036(3) -0.003(2) 0.004(2) -0.007(3) C18 0.075(4) 0.065(4) 0.034(3) 0.002(3) 0.006(3) -0.015(3) C19 0.044(3) 0.062(4) 0.058(3) -0.010(3) 0.007(3) -0.005(3) C20 0.046(3) 0.034(3) 0.032(2) -0.001(2) -0.006(2) -0.003(2) C21 0.062(4) 0.045(3) 0.043(3) -0.003(2) -0.015(3) -0.011(3) C22 0.059(4) 0.041(3) 0.044(3) -0.005(2) -0.008(2) -0.006(3) C23 0.051(3) 0.045(3) 0.035(3) -0.006(2) 0.002(2) 0.008(3) C24 0.045(3) 0.072(4) 0.061(4) -0.001(3) 0.011(3) 0.004(3) C25 0.067(4) 0.060(4) 0.048(3) -0.014(3) -0.003(3) 0.010(3) C26 0.046(3) 0.034(3) 0.044(3) 0.000(2) -0.009(2) -0.005(2) C27 0.059(4) 0.072(4) 0.053(3) -0.001(3) -0.024(3) -0.010(3) C28 0.038(3) 0.051(4) 0.059(3) -0.003(3) 0.005(2) 0.000(3) C29 0.044(3) 0.046(3) 0.033(2) -0.003(2) 0.004(2) -0.011(3) C30 0.072(4) 0.055(4) 0.039(3) 0.006(3) 0.009(3) -0.002(3) C31 0.073(5) 0.052(4) 0.041(3) 0.005(3) -0.005(3) -0.023(3) B2 0.037(3) 0.048(4) 0.036(3) -0.004(2) 0.001(2) -0.008(3) B3 0.037(3) 0.045(4) 0.031(3) -0.004(2) -0.003(2) 0.001(3) B4 0.038(3) 0.034(3) 0.041(3) -0.004(2) -0.005(2) -0.002(3) B5 0.037(3) 0.035(3) 0.038(3) -0.002(2) -0.004(2) 0.004(3) B6 0.035(3) 0.055(4) 0.034(3) -0.006(3) -0.006(2) -0.004(3) B7 0.040(3) 0.032(3) 0.035(3) 0.003(2) 0.001(2) -0.001(3) B8 0.034(3) 0.040(3) 0.034(3) -0.002(2) -0.006(2) -0.002(3) B9 0.033(3) 0.034(3) 0.036(3) 0.000(2) -0.002(2) -0.002(3) B10 0.035(3) 0.042(4) 0.035(3) -0.003(2) -0.003(2) -0.002(3) B11 0.042(3) 0.039(3) 0.037(3) -0.005(2) -0.003(2) -0.012(3) B12 0.034(3) 0.038(3) 0.033(3) -0.002(2) -0.003(2) 0.003(3) _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 Pt1 C13 2.026(5) . ? Pt1 H31A 2.24(4) . ? Pt1 P2 2.3024(12) . ? Pt1 P1 2.3161(12) . ? P1 C14 1.843(5) . ? P1 C17 1.849(5) . ? P1 C20 1.852(5) . ? P2 C29 1.833(5) . ? P2 C26 1.830(5) . ? P2 C23 1.837(5) . ? C1 B6 1.696(7) . ? C1 B2 1.701(8) . ? C1 B5 1.709(7) . ? C1 B3 1.708(7) . ? C1 B4 1.716(7) . ? C2 B2 1.609(8) . ? C3 B3 1.586(7) . ? C4 B4 1.589(8) . ? C5 B5 1.585(8) . ? C6 B6 1.587(7) . ? C7 B7 1.605(8) . ? C8 B8 1.593(7) . ? C9 B9 1.593(7) . ? C10 B10 1.609(7) . ? C11 B11 1.596(8) . ? C12 B12 1.583(8) . ? C14 C16 1.531(8) . ? C14 C15 1.541(8) . ? C17 C19 1.525(8) . ? C17 C18 1.530(7) . ? C20 C22 1.533(7) . ? C20 C21 1.547(7) . ? C23 C25 1.523(8) . ? C23 C24 1.527(8) . ? C26 C28 1.532(7) . ? C26 C27 1.537(7) . ? C29 C31 1.539(8) . ? C29 C30 1.557(7) . ? B2 B7 1.767(8) . ? B2 B11 1.769(8) . ? B2 B6 1.778(8) . ? B2 B3 1.780(8) . ? B3 B7 1.774(8) . ? B3 B4 1.778(8) . ? B3 B8 1.783(8) . ? B4 B8 1.769(8) . ? B4 B9 1.777(8) . ? B4 B5 1.795(8) . ? B5 B10 1.780(8) . ? B5 B9 1.786(8) . ? B5 B6 1.793(8) . ? B6 B11 1.761(9) . ? B6 B10 1.773(8) . ? B7 B11 1.802(8) . ? B7 B8 1.802(8) . ? B7 B12 1.803(7) . ? B8 B9 1.791(7) . ? B8 B12 1.795(8) . ? B9 B12 1.788(8) . ? B9 B10 1.793(8) . ? B10 B11 1.778(8) . ? B10 B12 1.797(8) . ? B11 B12 1.803(8) . ? 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 C13 Pt1 H31A 164.0(13) . . ? C13 Pt1 P2 94.81(15) . . ? H31A Pt1 P2 74.7(11) . . ? C13 Pt1 P1 93.36(15) . . ? H31A Pt1 P1 97.1(11) . . ? P2 Pt1 P1 171.80(4) . . ? C14 P1 C17 105.8(2) . . ? C14 P1 C20 103.9(2) . . ? C17 P1 C20 111.2(2) . . ? C14 P1 Pt1 116.01(17) . . ? C17 P1 Pt1 112.91(17) . . ? C20 P1 Pt1 106.67(15) . . ? C29 P2 C26 108.0(2) . . ? C29 P2 C23 109.2(2) . . ? C26 P2 C23 107.1(2) . . ? C29 P2 Pt1 97.99(16) . . ? C26 P2 Pt1 117.13(16) . . ? C23 P2 Pt1 116.53(18) . . ? B6 C1 B2 63.1(3) . . ? B6 C1 B5 63.6(3) . . ? B2 C1 B5 116.0(4) . . ? B6 C1 B3 115.7(4) . . ? B2 C1 B3 63.0(3) . . ? B5 C1 B3 115.7(4) . . ? B6 C1 B4 115.8(4) . . ? B2 C1 B4 115.0(4) . . ? B5 C1 B4 63.2(3) . . ? B3 C1 B4 62.6(3) . . ? C16 C14 C15 110.6(5) . . ? C16 C14 P1 113.5(4) . . ? C15 C14 P1 109.3(4) . . ? C19 C17 C18 111.8(5) . . ? C19 C17 P1 113.0(4) . . ? C18 C17 P1 115.0(4) . . ? C22 C20 C21 110.7(4) . . ? C22 C20 P1 111.9(3) . . ? C21 C20 P1 116.8(4) . . ? C25 C23 C24 110.5(5) . . ? C25 C23 P2 111.9(4) . . ? C24 C23 P2 110.8(4) . . ? C28 C26 C27 111.1(5) . . ? C28 C26 P2 111.1(4) . . ? C27 C26 P2 113.5(4) . . ? C31 C29 C30 109.9(4) . . ? C31 C29 P2 108.2(4) . . ? C30 C29 P2 118.0(4) . . ? C2 B2 C1 120.6(5) . . ? C2 B2 B7 125.5(5) . . ? C1 B2 B7 104.7(4) . . ? C2 B2 B11 126.0(5) . . ? C1 B2 B11 103.9(4) . . ? B7 B2 B11 61.3(3) . . ? C2 B2 B6 119.8(4) . . ? C1 B2 B6 58.3(3) . . ? B7 B2 B6 108.8(4) . . ? B11 B2 B6 59.5(3) . . ? C2 B2 B3 119.5(4) . . ? C1 B2 B3 58.7(3) . . ? B7 B2 B3 60.0(3) . . ? B11 B2 B3 108.8(4) . . ? B6 B2 B3 108.2(4) . . ? C3 B3 C1 121.1(5) . . ? C3 B3 B7 125.6(5) . . ? C1 B3 B7 104.0(4) . . ? C3 B3 B4 120.0(5) . . ? C1 B3 B4 59.0(3) . . ? B7 B3 B4 108.3(4) . . ? C3 B3 B2 120.1(4) . . ? C1 B3 B2 58.3(3) . . ? B7 B3 B2 59.6(3) . . ? B4 B3 B2 108.2(4) . . ? C3 B3 B8 125.6(4) . . ? C1 B3 B8 104.3(4) . . ? B7 B3 B8 60.9(3) . . ? B4 B3 B8 59.6(3) . . ? B2 B3 B8 108.3(4) . . ? C4 B4 C1 120.7(5) . . ? C4 B4 B8 125.4(5) . . ? C1 B4 B8 104.6(4) . . ? C4 B4 B9 126.4(5) . . ? C1 B4 B9 103.9(4) . . ? B8 B4 B9 60.7(3) . . ? C4 B4 B3 119.2(4) . . ? C1 B4 B3 58.5(3) . . ? B8 B4 B3 60.4(3) . . ? B9 B4 B3 108.6(4) . . ? C4 B4 B5 120.0(5) . . ? C1 B4 B5 58.2(3) . . ? B8 B4 B5 108.8(4) . . ? B9 B4 B5 60.0(3) . . ? B3 B4 B5 108.1(4) . . ? C5 B5 C1 121.7(5) . . ? C5 B5 B10 126.3(4) . . ? C1 B5 B10 103.4(4) . . ? C5 B5 B9 125.3(4) . . ? C1 B5 B9 103.8(4) . . ? B10 B5 B9 60.4(3) . . ? C5 B5 B4 119.8(4) . . ? C1 B5 B4 58.6(3) . . ? B10 B5 B4 107.6(4) . . ? B9 B5 B4 59.5(3) . . ? C5 B5 B6 121.2(4) . . ? C1 B5 B6 57.9(3) . . ? B10 B5 B6 59.5(3) . . ? B9 B5 B6 107.7(4) . . ? B4 B5 B6 107.4(4) . . ? C6 B6 C1 120.5(5) . . ? C6 B6 B11 126.2(5) . . ? C1 B6 B11 104.5(4) . . ? C6 B6 B10 125.8(4) . . ? C1 B6 B10 104.1(4) . . ? B11 B6 B10 60.4(3) . . ? C6 B6 B2 120.3(4) . . ? C1 B6 B2 58.6(3) . . ? B11 B6 B2 60.0(3) . . ? B10 B6 B2 108.1(4) . . ? C6 B6 B5 119.2(5) . . ? C1 B6 B5 58.6(3) . . ? B11 B6 B5 108.4(4) . . ? B10 B6 B5 59.9(3) . . ? B2 B6 B5 108.1(4) . . ? C7 B7 B2 120.4(4) . . ? C7 B7 B3 122.1(4) . . ? B2 B7 B3 60.4(3) . . ? C7 B7 B11 121.0(4) . . ? B2 B7 B11 59.4(3) . . ? B3 B7 B11 107.6(4) . . ? C7 B7 B8 123.3(4) . . ? B2 B7 B8 108.1(4) . . ? B3 B7 B8 59.8(3) . . ? B11 B7 B8 107.7(4) . . ? C7 B7 B12 122.6(5) . . ? B2 B7 B12 107.7(4) . . ? B3 B7 B12 107.6(4) . . ? B11 B7 B12 60.0(3) . . ? B8 B7 B12 59.8(3) . . ? C8 B8 B4 121.1(5) . . ? C8 B8 B3 121.1(4) . . ? B4 B8 B3 60.1(3) . . ? C8 B8 B9 122.4(4) . . ? B4 B8 B9 59.9(3) . . ? B3 B8 B9 107.7(4) . . ? C8 B8 B12 122.9(5) . . ? B4 B8 B12 107.7(4) . . ? B3 B8 B12 107.5(4) . . ? B9 B8 B12 59.8(3) . . ? C8 B8 B7 122.1(4) . . ? B4 B8 B7 107.5(4) . . ? B3 B8 B7 59.3(3) . . ? B9 B8 B7 107.7(4) . . ? B12 B8 B7 60.2(3) . . ? C9 B9 B4 121.7(4) . . ? C9 B9 B5 120.8(4) . . ? B4 B9 B5 60.5(3) . . ? C9 B9 B12 122.2(4) . . ? B4 B9 B12 107.7(4) . . ? B5 B9 B12 108.2(4) . . ? C9 B9 B10 121.6(4) . . ? B4 B9 B10 107.8(4) . . ? B5 B9 B10 59.6(3) . . ? B12 B9 B10 60.2(3) . . ? C9 B9 B8 122.1(4) . . ? B4 B9 B8 59.4(3) . . ? B5 B9 B8 108.3(4) . . ? B12 B9 B8 60.2(3) . . ? B10 B9 B8 108.2(4) . . ? C10 B10 B6 121.4(4) . . ? C10 B10 B5 121.1(4) . . ? B6 B10 B5 60.6(3) . . ? C10 B10 B11 121.7(4) . . ? B6 B10 B11 59.5(3) . . ? B5 B10 B11 108.3(4) . . ? C10 B10 B9 121.8(4) . . ? B6 B10 B9 108.3(4) . . ? B5 B10 B9 60.0(3) . . ? B11 B10 B9 108.2(4) . . ? C10 B10 B12 122.0(4) . . ? B6 B10 B12 108.0(4) . . ? B5 B10 B12 108.1(4) . . ? B11 B10 B12 60.6(3) . . ? B9 B10 B12 59.8(3) . . ? C11 B11 B6 121.0(5) . . ? C11 B11 B2 121.4(4) . . ? B6 B11 B2 60.5(3) . . ? C11 B11 B10 121.7(4) . . ? B6 B11 B10 60.1(3) . . ? B2 B11 B10 108.3(4) . . ? C11 B11 B7 122.0(5) . . ? B6 B11 B7 108.0(4) . . ? B2 B11 B7 59.3(3) . . ? B10 B11 B7 108.2(4) . . ? C11 B11 B12 122.2(5) . . ? B6 B11 B12 108.3(4) . . ? B2 B11 B12 107.6(4) . . ? B10 B11 B12 60.2(3) . . ? B7 B11 B12 60.0(3) . . ? C12 B12 B9 121.9(4) . . ? C12 B12 B8 121.1(4) . . ? B9 B12 B8 60.0(3) . . ? C12 B12 B10 122.7(4) . . ? B9 B12 B10 60.0(3) . . ? B8 B12 B10 107.8(4) . . ? C12 B12 B7 121.5(4) . . ? B9 B12 B7 107.8(4) . . ? B8 B12 B7 60.1(3) . . ? B10 B12 B7 107.3(4) . . ? C12 B12 B11 122.5(5) . . ? B9 B12 B11 107.3(4) . . ? B8 B12 B11 107.9(4) . . ? B10 B12 B11 59.2(3) . . ? B7 B12 B11 60.0(3) . . ? _diffrn_measured_fraction_theta_max 0.868 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.868 _refine_diff_density_max 0.959 _refine_diff_density_min -1.007 _refine_diff_density_rms 0.101