# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Crespo, Margarita' _publ_contact_author_email margarita.crespo@qi.ub.es _publ_section_title ; Platinum-mediated aryl-aryl bond formation and sp3 C-H bond activation ; _publ_author_name M.Crespo # Attachment '- mcnm129a1.cif' data_mcnm129a1 _database_code_depnum_ccdc_archive 'CCDC 774868' #TrackingRef '- mcnm129a1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H39 Br N P Pt, H2O' _chemical_formula_sum 'C42 H41 Br N O P Pt' _chemical_formula_weight 881.73 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 12.032(5) _cell_length_b 12.230(4) _cell_length_c 12.715(3) _cell_angle_alpha 81.08(2) _cell_angle_beta 72.52(2) _cell_angle_gamma 79.01(2) _cell_volume 1742.3(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5724 _cell_measurement_theta_min 3 _cell_measurement_theta_max 31 _exptl_crystal_description prism _exptl_crystal_colour ? _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.681 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 5.254 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.54 _exptl_absorpt_correction_T_max 0.59 _exptl_absorpt_process_details sadabs _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 'MAR345 with image plate detector' _diffrn_measurement_method 'phi scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16366 _diffrn_reflns_av_R_equivalents 0.0627 _diffrn_reflns_av_sigmaI/netI 0.0587 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 32.33 _reflns_number_total 8758 _reflns_number_gt 8726 _reflns_threshold_expression >2sigma(I) _computing_data_collection MARXDS _computing_cell_refinement AUTOMAR _computing_data_reduction MARSCALE _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Brueggermann and Smith, 1990)' _computing_publication_material 'PLATON (Spek, 1990)' _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^)+(0.0995P)^2^+2.9343P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8758 _refine_ls_number_parameters 435 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0551 _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.1579 _refine_ls_wR_factor_gt 0.1578 _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_restrained_S_all 1.089 _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 Pt Pt -0.740424(18) -0.295640(15) -0.234412(16) 0.05527(9) Uani 1 1 d U . . Br Br -0.68487(6) -0.14492(5) -0.16472(6) 0.06806(16) Uani 1 1 d U . . P P -0.84996(14) -0.18487(12) -0.32808(13) 0.0570(3) Uani 1 1 d . . . N N -0.6346(4) -0.4065(3) -0.1531(4) 0.0493(9) Uani 1 1 d . . . C1 C -0.5133(5) -0.3862(5) -0.1649(5) 0.0573(11) Uani 1 1 d . . . H1A H -0.4781 -0.4414 -0.1160 0.069 Uiso 1 1 calc R . . H1B H -0.5167 -0.3126 -0.1434 0.069 Uiso 1 1 calc R . . C2 C -0.4361(5) -0.3934(5) -0.2859(5) 0.0563(11) Uani 1 1 d . . . C3 C -0.4155(7) -0.2985(6) -0.3536(6) 0.0740(16) Uani 1 1 d . . . H3 H -0.4441 -0.2303 -0.3241 0.089 Uiso 1 1 calc R . . C4 C -0.3542(7) -0.2976(6) -0.4645(6) 0.0715(16) Uani 1 1 d . . . H4 H -0.3421 -0.2299 -0.5076 0.086 Uiso 1 1 calc R . . C5 C -0.3122(6) -0.3941(6) -0.5102(5) 0.0678(14) Uani 1 1 d . . . H5 H -0.2705 -0.3949 -0.5847 0.081 Uiso 1 1 calc R . . C6 C -0.3326(7) -0.4908(6) -0.4437(6) 0.0719(16) Uani 1 1 d . . . H6 H -0.3047 -0.5587 -0.4740 0.086 Uiso 1 1 calc R . . C7 C -0.3935(5) -0.4914(5) -0.3325(5) 0.0577(11) Uani 1 1 d . . . C8 C -0.4159(5) -0.5877(5) -0.2678(5) 0.0600(12) Uani 1 1 d . . . C9 C -0.4898(7) -0.6450(5) -0.2922(6) 0.0711(15) Uani 1 1 d . . . H9 H -0.5201 -0.6188 -0.3522 0.085 Uiso 1 1 calc R . . C10 C -0.5188(8) -0.7400(6) -0.2290(8) 0.084(2) Uani 1 1 d . . . H10 H -0.5681 -0.7803 -0.2462 0.101 Uiso 1 1 calc R . . C11 C -0.4753(8) -0.7777(7) -0.1386(8) 0.089(2) Uani 1 1 d . . . C12 C -0.3994(7) -0.7217(6) -0.1139(7) 0.0742(17) Uani 1 1 d . . . H12 H -0.3687 -0.7485 -0.0542 0.089 Uiso 1 1 calc R . . C13 C -0.3701(6) -0.6267(5) -0.1782(6) 0.0670(14) Uani 1 1 d . . . H13 H -0.3192 -0.5873 -0.1624 0.080 Uiso 1 1 calc R . . C14 C -0.5120(12) -0.8742(8) -0.0704(11) 0.116(4) Uani 1 1 d . . . H14A H -0.5712 -0.8981 -0.0943 0.174 Uiso 1 1 calc R . . H14B H -0.5441 -0.8573 0.0051 0.174 Uiso 1 1 calc R . . H14C H -0.4457 -0.9330 -0.0756 0.174 Uiso 1 1 calc R . . C15 C -0.6620(5) -0.4942(5) -0.1046(5) 0.0593(12) Uani 1 1 d . . . H15 H -0.6111 -0.5400 -0.0680 0.071 Uiso 1 1 calc R . . C16 C -0.7679(6) -0.5312(5) -0.1003(5) 0.0641(13) Uani 1 1 d . . . C17 C -0.8130(6) -0.6071(5) -0.0138(5) 0.0652(14) Uani 1 1 d . . . C18 C -0.9146(6) -0.6461(6) -0.0115(6) 0.0681(14) Uani 1 1 d . . . H18 H -0.9464 -0.6968 0.0474 0.082 Uiso 1 1 calc R . . C19 C -0.9702(6) -0.6116(5) -0.0945(6) 0.0678(14) Uani 1 1 d . . . C20 C -0.9229(6) -0.5368(5) -0.1814(5) 0.0641(13) Uani 1 1 d . . . H20 H -0.9589 -0.5137 -0.2380 0.077 Uiso 1 1 calc R . . C21 C -0.8221(5) -0.4957(4) -0.1854(5) 0.0563(11) Uani 1 1 d . . . C22 C -0.7730(5) -0.4282(4) -0.2865(5) 0.0566(10) Uani 1 1 d U . . H22A H -0.8287 -0.4061 -0.3302 0.068 Uiso 1 1 calc R . . H22B H -0.7010 -0.4686 -0.3307 0.068 Uiso 1 1 calc R . . C23 C -0.7533(7) -0.6498(6) 0.0797(6) 0.0709(16) Uani 1 1 d . . . H23A H -0.7922 -0.7081 0.1277 0.106 Uiso 1 1 calc R . . H23B H -0.7587 -0.5891 0.1216 0.106 Uiso 1 1 calc R . . H23C H -0.6719 -0.6786 0.0480 0.106 Uiso 1 1 calc R . . C24 C -1.0747(8) -0.6573(7) -0.0919(8) 0.087(2) Uani 1 1 d . . . H24A H -1.1107 -0.6143 -0.1462 0.130 Uiso 1 1 calc R . . H24B H -1.1298 -0.6538 -0.0196 0.130 Uiso 1 1 calc R . . H24C H -1.0524 -0.7338 -0.1081 0.130 Uiso 1 1 calc R . . C25 C -0.7619(5) -0.0971(4) -0.4301(5) 0.0553(11) Uani 1 1 d . . . C26 C -0.6433(7) -0.1374(6) -0.4772(6) 0.0720(16) Uani 1 1 d . . . H26 H -0.6109 -0.2072 -0.4497 0.086 Uiso 1 1 calc R . . C27 C -0.5733(8) -0.0772(7) -0.5625(7) 0.085(2) Uani 1 1 d . . . H27 H -0.4949 -0.1063 -0.5937 0.102 Uiso 1 1 calc R . . C28 C -0.6193(9) 0.0249(8) -0.6007(8) 0.094(2) Uani 1 1 d . . . H28 H -0.5730 0.0683 -0.6574 0.113 Uiso 1 1 calc R . . C29 C -0.7369(9) 0.0639(7) -0.5538(8) 0.084(2) Uani 1 1 d . . . H29 H -0.7692 0.1336 -0.5818 0.101 Uiso 1 1 calc R . . C30 C -0.8082(7) 0.0049(5) -0.4682(6) 0.0727(16) Uani 1 1 d . . . H30 H -0.8865 0.0345 -0.4372 0.087 Uiso 1 1 calc R . . C31 C -0.9781(6) -0.1044(5) -0.2476(5) 0.0649(14) Uani 1 1 d . . . C32 C -0.9922(6) -0.0987(6) -0.1370(6) 0.0695(15) Uani 1 1 d . . . H32 H -0.9345 -0.1371 -0.1042 0.083 Uiso 1 1 calc R . . C33 C -1.0914(7) -0.0362(7) -0.0741(7) 0.0815(19) Uani 1 1 d . . . H33 H -1.1004 -0.0318 0.0004 0.098 Uiso 1 1 calc R . . C34 C -1.1759(9) 0.0187(8) -0.1231(8) 0.092(2) Uani 1 1 d . . . H34 H -1.2428 0.0609 -0.0816 0.111 Uiso 1 1 calc R . . C35 C -1.1629(8) 0.0122(8) -0.2334(9) 0.093(2) Uani 1 1 d . . . H35 H -1.2211 0.0504 -0.2656 0.111 Uiso 1 1 calc R . . C36 C -1.0654(8) -0.0496(7) -0.2961(8) 0.087(2) Uani 1 1 d . . . H36 H -1.0576 -0.0548 -0.3702 0.105 Uiso 1 1 calc R . . C37 C -0.9147(5) -0.2386(4) -0.4127(5) 0.0558(11) Uani 1 1 d . . . C38 C -0.8686(8) -0.2366(7) -0.5261(6) 0.0803(19) Uani 1 1 d . . . H38 H -0.8042 -0.2000 -0.5614 0.096 Uiso 1 1 calc R . . C39 C -0.9158(10) -0.2874(9) -0.5879(9) 0.096(3) Uani 1 1 d . . . H39 H -0.8826 -0.2865 -0.6641 0.115 Uiso 1 1 calc R . . C40 C -1.0123(9) -0.3394(8) -0.5364(8) 0.086(2) Uani 1 1 d . . . H40 H -1.0463 -0.3722 -0.5778 0.104 Uiso 1 1 calc R . . C41 C -1.0586(8) -0.3429(7) -0.4229(7) 0.0817(19) Uani 1 1 d . . . H41 H -1.1233 -0.3795 -0.3882 0.098 Uiso 1 1 calc R . . C42 C -1.0115(7) -0.2939(6) -0.3609(6) 0.0721(16) Uani 1 1 d . . . H42 H -1.0435 -0.2972 -0.2844 0.086 Uiso 1 1 calc R . . O1W O -0.1798(12) -0.1578(10) -0.7580(11) 0.090(3) Uani 0.50 1 d P . . O2W O -0.2908(8) -0.1108(6) -0.7210(8) 0.0633(19) Uani 0.50 1 d P . . 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 Pt 0.06039(15) 0.04882(12) 0.05757(14) -0.00515(8) -0.01980(10) -0.00564(9) Br 0.0763(4) 0.0566(3) 0.0752(4) -0.0098(2) -0.0275(3) -0.0070(3) P 0.0622(7) 0.0512(6) 0.0586(7) -0.0053(5) -0.0212(6) -0.0044(6) N 0.054(2) 0.0420(17) 0.051(2) -0.0045(15) -0.0148(17) -0.0045(15) C1 0.057(3) 0.050(2) 0.064(3) -0.006(2) -0.019(2) -0.004(2) C2 0.058(3) 0.052(2) 0.061(3) -0.005(2) -0.020(2) -0.009(2) C3 0.082(4) 0.061(3) 0.080(4) -0.005(3) -0.024(3) -0.014(3) C4 0.076(4) 0.065(3) 0.072(4) -0.004(3) -0.019(3) -0.012(3) C5 0.073(4) 0.069(3) 0.061(3) -0.003(3) -0.018(3) -0.013(3) C6 0.078(4) 0.065(3) 0.071(4) -0.007(3) -0.021(3) -0.008(3) C7 0.061(3) 0.054(3) 0.061(3) -0.006(2) -0.022(2) -0.009(2) C8 0.065(3) 0.055(3) 0.060(3) -0.008(2) -0.018(2) -0.004(2) C9 0.082(4) 0.060(3) 0.077(4) -0.008(3) -0.030(3) -0.010(3) C10 0.091(5) 0.067(4) 0.096(5) -0.008(4) -0.027(4) -0.016(4) C11 0.090(5) 0.070(4) 0.098(5) 0.002(4) -0.021(4) -0.008(4) C12 0.081(4) 0.060(3) 0.079(4) 0.002(3) -0.025(3) -0.007(3) C13 0.073(4) 0.057(3) 0.069(3) -0.007(2) -0.023(3) 0.000(3) C14 0.129(9) 0.080(5) 0.132(9) 0.002(5) -0.036(7) -0.011(6) C15 0.059(3) 0.056(3) 0.062(3) -0.006(2) -0.017(2) -0.004(2) C16 0.069(3) 0.057(3) 0.069(3) -0.010(2) -0.024(3) -0.004(2) C17 0.070(3) 0.055(3) 0.065(3) -0.004(2) -0.014(3) -0.007(2) C18 0.072(4) 0.063(3) 0.071(3) -0.006(3) -0.018(3) -0.016(3) C19 0.071(3) 0.060(3) 0.073(3) -0.013(3) -0.016(3) -0.011(3) C20 0.066(3) 0.059(3) 0.067(3) -0.007(2) -0.019(3) -0.008(2) C21 0.059(3) 0.049(2) 0.062(3) -0.011(2) -0.020(2) -0.004(2) C22 0.062(3) 0.044(2) 0.061(3) -0.0046(17) -0.017(2) -0.0034(18) C23 0.075(4) 0.064(3) 0.069(4) 0.004(3) -0.018(3) -0.011(3) C24 0.086(5) 0.079(4) 0.099(6) -0.018(4) -0.021(4) -0.023(4) C25 0.057(3) 0.049(2) 0.064(3) -0.010(2) -0.022(2) -0.008(2) C26 0.079(4) 0.060(3) 0.074(4) -0.004(3) -0.023(3) -0.005(3) C27 0.092(5) 0.075(4) 0.085(5) -0.002(4) -0.018(4) -0.017(4) C28 0.107(6) 0.081(5) 0.097(6) -0.001(4) -0.032(5) -0.025(5) C29 0.095(5) 0.067(4) 0.096(5) 0.000(4) -0.035(5) -0.019(4) C30 0.087(4) 0.057(3) 0.075(4) -0.004(3) -0.029(3) -0.005(3) C31 0.071(3) 0.059(3) 0.064(3) -0.007(2) -0.022(3) -0.002(3) C32 0.072(4) 0.066(3) 0.072(4) -0.008(3) -0.025(3) -0.006(3) C33 0.080(4) 0.087(5) 0.077(4) -0.018(4) -0.019(4) -0.010(4) C34 0.091(5) 0.086(5) 0.098(6) -0.022(4) -0.030(5) 0.009(4) C35 0.086(5) 0.089(5) 0.105(6) -0.013(5) -0.037(5) 0.002(4) C36 0.090(5) 0.082(5) 0.088(5) -0.014(4) -0.033(4) 0.006(4) C37 0.059(3) 0.052(2) 0.059(3) -0.006(2) -0.020(2) -0.005(2) C38 0.094(5) 0.076(4) 0.073(4) -0.008(3) -0.024(4) -0.014(4) C39 0.101(6) 0.106(6) 0.088(5) -0.023(5) -0.029(5) -0.017(5) C40 0.093(5) 0.090(5) 0.089(5) -0.022(4) -0.037(4) -0.016(4) C41 0.083(4) 0.080(4) 0.090(5) -0.009(4) -0.030(4) -0.020(4) C42 0.074(4) 0.073(4) 0.072(4) -0.007(3) -0.024(3) -0.014(3) O1W 0.103(8) 0.074(6) 0.097(8) -0.008(5) -0.029(7) -0.019(6) O2W 0.064(4) 0.047(3) 0.081(5) -0.011(3) -0.020(4) -0.010(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 Pt C22 1.988(6) . ? Pt N 2.055(4) . ? Pt P 2.1801(16) . ? Pt Br 2.4417(10) . ? P C37 1.766(6) . ? P C25 1.770(6) . ? P C31 1.783(7) . ? N C15 1.204(7) . ? N C1 1.487(7) . ? C1 C2 1.547(8) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.349(9) . ? C2 C7 1.362(8) . ? C3 C4 1.381(10) . ? C3 H3 0.9300 . ? C4 C5 1.339(10) . ? C4 H4 0.9300 . ? C5 C6 1.360(9) . ? C5 H5 0.9300 . ? C6 C7 1.384(9) . ? C6 H6 0.9300 . ? C7 C8 1.350(8) . ? C8 C9 1.359(10) . ? C8 C13 1.392(9) . ? C9 C10 1.346(10) . ? C9 H9 0.9300 . ? C10 C11 1.383(13) . ? C10 H10 0.9300 . ? C11 C12 1.370(13) . ? C11 C14 1.412(13) . ? C12 C13 1.353(10) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.414(9) . ? C15 H15 0.9300 . ? C16 C17 1.373(9) . ? C16 C21 1.398(9) . ? C17 C18 1.386(10) . ? C17 C23 1.543(10) . ? C18 C19 1.385(10) . ? C18 H18 0.9300 . ? C19 C20 1.374(9) . ? C19 C24 1.459(11) . ? C20 C21 1.383(9) . ? C20 H20 0.9300 . ? C21 C22 1.443(8) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C30 1.346(8) . ? C25 C26 1.396(9) . ? C26 C27 1.367(11) . ? C26 H26 0.9300 . ? C27 C28 1.346(12) . ? C27 H27 0.9300 . ? C28 C29 1.382(14) . ? C28 H28 0.9300 . ? C29 C30 1.368(11) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.376(9) . ? C31 C36 1.387(11) . ? C32 C33 1.384(10) . ? C32 H32 0.9300 . ? C33 C34 1.365(12) . ? C33 H33 0.9300 . ? C34 C35 1.376(14) . ? C34 H34 0.9300 . ? C35 C36 1.368(12) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C38 1.378(9) . ? C37 C42 1.395(9) . ? C38 C39 1.370(13) . ? C38 H38 0.9300 . ? C39 C40 1.370(14) . ? C39 H39 0.9300 . ? C40 C41 1.379(12) . ? C40 H40 0.9300 . ? C41 C42 1.360(12) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? O1W O2W 1.323(15) . ? 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 C22 Pt N 86.8(2) . . ? C22 Pt P 90.32(17) . . ? N Pt P 176.63(12) . . ? C22 Pt Br 174.40(17) . . ? N Pt Br 87.73(13) . . ? P Pt Br 95.11(5) . . ? C37 P C25 99.5(3) . . ? C37 P C31 99.3(3) . . ? C25 P C31 110.8(3) . . ? C37 P Pt 121.00(19) . . ? C25 P Pt 109.2(2) . . ? C31 P Pt 115.6(2) . . ? C15 N C1 117.3(5) . . ? C15 N Pt 122.5(4) . . ? C1 N Pt 119.8(3) . . ? N C1 C2 110.6(5) . . ? N C1 H1A 109.5 . . ? C2 C1 H1A 109.5 . . ? N C1 H1B 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 108.1 . . ? C3 C2 C7 116.6(6) . . ? C3 C2 C1 119.7(6) . . ? C7 C2 C1 123.5(5) . . ? C2 C3 C4 123.2(7) . . ? C2 C3 H3 118.4 . . ? C4 C3 H3 118.4 . . ? C5 C4 C3 120.2(7) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C4 C5 C6 117.6(7) . . ? C4 C5 H5 121.2 . . ? C6 C5 H5 121.2 . . ? C5 C6 C7 122.0(7) . . ? C5 C6 H6 119.0 . . ? C7 C6 H6 119.0 . . ? C8 C7 C2 118.0(6) . . ? C8 C7 C6 121.6(6) . . ? C2 C7 C6 120.3(6) . . ? C7 C8 C9 116.5(6) . . ? C7 C8 C13 123.1(6) . . ? C9 C8 C13 120.4(6) . . ? C10 C9 C8 119.7(7) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C9 C10 C11 120.0(9) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 121.0(8) . . ? C12 C11 C14 120.1(10) . . ? C10 C11 C14 118.8(10) . . ? C13 C12 C11 118.6(8) . . ? C13 C12 H12 120.7 . . ? C11 C12 H12 120.7 . . ? C12 C13 C8 120.3(7) . . ? C12 C13 H13 119.9 . . ? C8 C13 H13 119.9 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N C15 C16 123.3(6) . . ? N C15 H15 118.4 . . ? C16 C15 H15 118.4 . . ? C17 C16 C21 120.6(6) . . ? C17 C16 C15 118.6(6) . . ? C21 C16 C15 120.7(6) . . ? C16 C17 C18 118.6(7) . . ? C16 C17 C23 121.7(6) . . ? C18 C17 C23 119.7(6) . . ? C19 C18 C17 121.8(6) . . ? C19 C18 H18 119.1 . . ? C17 C18 H18 119.1 . . ? C20 C19 C18 118.9(7) . . ? C20 C19 C24 120.6(7) . . ? C18 C19 C24 120.5(7) . . ? C19 C20 C21 120.7(6) . . ? C19 C20 H20 119.7 . . ? C21 C20 H20 119.7 . . ? C20 C21 C16 119.5(6) . . ? C20 C21 C22 115.6(6) . . ? C16 C21 C22 124.5(6) . . ? C21 C22 Pt 104.0(4) . . ? C21 C22 H22A 111.0 . . ? Pt C22 H22A 111.0 . . ? C21 C22 H22B 111.0 . . ? Pt C22 H22B 111.0 . . ? H22A C22 H22B 109.0 . . ? C17 C23 H23A 109.5 . . ? C17 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C17 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C26 119.1(6) . . ? C30 C25 P 121.5(5) . . ? C26 C25 P 119.2(4) . . ? C27 C26 C25 121.9(7) . . ? C27 C26 H26 119.1 . . ? C25 C26 H26 119.1 . . ? C28 C27 C26 119.1(9) . . ? C28 C27 H27 120.4 . . ? C26 C27 H27 120.4 . . ? C27 C28 C29 118.6(9) . . ? C27 C28 H28 120.7 . . ? C29 C28 H28 120.7 . . ? C30 C29 C28 123.1(8) . . ? C30 C29 H29 118.4 . . ? C28 C29 H29 118.4 . . ? C25 C30 C29 118.2(7) . . ? C25 C30 H30 120.9 . . ? C29 C30 H30 120.9 . . ? C32 C31 C36 119.9(7) . . ? C32 C31 P 120.3(5) . . ? C36 C31 P 119.8(6) . . ? C31 C32 C33 120.6(7) . . ? C31 C32 H32 119.7 . . ? C33 C32 H32 119.7 . . ? C34 C33 C32 119.0(8) . . ? C34 C33 H33 120.5 . . ? C32 C33 H33 120.5 . . ? C33 C34 C35 120.6(8) . . ? C33 C34 H34 119.7 . . ? C35 C34 H34 119.7 . . ? C36 C35 C34 120.8(9) . . ? C36 C35 H35 119.6 . . ? C34 C35 H35 119.6 . . ? C35 C36 C31 119.1(8) . . ? C35 C36 H36 120.5 . . ? C31 C36 H36 120.5 . . ? C38 C37 C42 118.7(7) . . ? C38 C37 P 123.2(6) . . ? C42 C37 P 118.0(5) . . ? C39 C38 C37 121.4(9) . . ? C39 C38 H38 119.3 . . ? C37 C38 H38 119.3 . . ? C40 C39 C38 119.4(9) . . ? C40 C39 H39 120.3 . . ? C38 C39 H39 120.3 . . ? C39 C40 C41 119.7(9) . . ? C39 C40 H40 120.1 . . ? C41 C40 H40 120.1 . . ? C42 C41 C40 121.2(8) . . ? C42 C41 H41 119.4 . . ? C40 C41 H41 119.4 . . ? C41 C42 C37 119.6(7) . . ? C41 C42 H42 120.2 . . ? C37 C42 H42 120.2 . . ? _diffrn_measured_fraction_theta_max 0.705 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.931 _refine_diff_density_max 1.802 _refine_diff_density_min -2.558 _refine_diff_density_rms 0.171