# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address 'R Puddephatt' 'University of Western Ontario' 'Michael C Jennings' '' 'Muhieddine S. Safa' '' _publ_contact_author_name 'R Puddephatt' _publ_contact_author_email PUDD@UWO.CA _publ_section_title ; Easy Oxidatively Induced Silicon-Carbon Bond Activation in Organoplatinum Chemistry ; _publ_contact_author_address 'University of Western Ontario' _publ_contact_author_phone 519-661-2111 # Attachment 'complex1.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 762625' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H20 N2 Pt Si' _chemical_formula_sum 'C14 H20 N2 Pt Si' _chemical_formula_weight 439.50 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' N N 0.0061 0.0033 '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' 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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 15.2967(7) _cell_length_b 12.8601(6) _cell_length_c 15.8369(8) _cell_angle_alpha 90.00 _cell_angle_beta 102.191(3) _cell_angle_gamma 90.00 _cell_volume 3045.1(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 12139 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.917 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 9.280 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1846 _exptl_absorpt_correction_T_max 0.4572 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _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 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16033 _diffrn_reflns_av_R_equivalents 0.099 _diffrn_reflns_av_sigmaI/netI 0.0618 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 26.37 _reflns_number_total 3117 _reflns_number_gt 2399 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _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^)+(0.0766P)^2^] 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 3117 _refine_ls_number_parameters 167 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0657 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.1230 _refine_ls_wR_factor_gt 0.1124 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.000 _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 -0.035605(19) 0.21084(2) -0.01860(2) 0.02785(15) Uani 1 1 d . . . C1 C -0.1108(6) 0.2741(7) -0.1291(6) 0.035(2) Uani 1 1 d . . . H1A H -0.1524 0.2216 -0.1593 0.053 Uiso 1 1 calc R . . H1B H -0.0714 0.2973 -0.1667 0.053 Uiso 1 1 calc R . . H1C H -0.1447 0.3335 -0.1141 0.053 Uiso 1 1 calc R . . C2 C -0.1488(6) 0.1398(7) 0.0018(6) 0.036(2) Uani 1 1 d . . . H2A H -0.1798 0.1862 0.0348 0.054 Uiso 1 1 calc R . . H2B H -0.1327 0.0752 0.0341 0.054 Uiso 1 1 calc R . . H2C H -0.1883 0.1238 -0.0540 0.054 Uiso 1 1 calc R . . N11 N 0.0386(4) 0.1517(6) 0.1001(4) 0.0291(16) Uani 1 1 d . . . C12 C 0.0401(5) 0.0497(6) 0.1186(5) 0.0301(19) Uani 1 1 d . . . H12A H 0.0104 0.0023 0.0761 0.036 Uiso 1 1 calc R . . C13 C 0.0839(5) 0.0122(7) 0.1981(6) 0.038(2) Uani 1 1 d . . . H13A H 0.0856 -0.0604 0.2090 0.045 Uiso 1 1 calc R . . C14 C 0.1249(6) 0.0795(8) 0.2612(6) 0.040(2) Uani 1 1 d . . . H14A H 0.1532 0.0547 0.3168 0.048 Uiso 1 1 calc R . . C15 C 0.1238(6) 0.1847(7) 0.2418(6) 0.0320(19) Uani 1 1 d . . . H15A H 0.1524 0.2329 0.2842 0.038 Uiso 1 1 calc R . . C16 C 0.0812(5) 0.2197(6) 0.1605(6) 0.0290(19) Uani 1 1 d . . . Si17 Si 0.08783(15) 0.35915(19) 0.12480(15) 0.0300(5) Uani 1 1 d . . . C18 C 0.1783(6) 0.4252(8) 0.2056(6) 0.043(2) Uani 1 1 d . . . H18A H 0.1817 0.4986 0.1898 0.064 Uiso 1 1 calc R . . H18B H 0.2358 0.3913 0.2058 0.064 Uiso 1 1 calc R . . H18C H 0.1647 0.4202 0.2632 0.064 Uiso 1 1 calc R . . C19 C -0.0191(6) 0.4340(7) 0.1132(6) 0.039(2) Uani 1 1 d . . . H19A H -0.0359 0.4387 0.1695 0.059 Uiso 1 1 calc R . . H19B H -0.0666 0.3983 0.0721 0.059 Uiso 1 1 calc R . . H19C H -0.0109 0.5041 0.0920 0.059 Uiso 1 1 calc R . . C20 C 0.1282(5) 0.3503(5) 0.0200(5) 0.0232(17) Uani 1 1 d . . . C21 C 0.2034(5) 0.4006(7) 0.0054(5) 0.0320(19) Uani 1 1 d . . . H21A H 0.2382 0.4429 0.0491 0.038 Uiso 1 1 calc R . . C22 C 0.2285(6) 0.3889(7) -0.0752(6) 0.038(2) Uani 1 1 d . . . H22A H 0.2790 0.4245 -0.0868 0.045 Uiso 1 1 calc R . . C23 C 0.1790(6) 0.3259(7) -0.1354(6) 0.038(2) Uani 1 1 d . . . H23A H 0.1945 0.3164 -0.1899 0.045 Uiso 1 1 calc R . . C24 C 0.1062(6) 0.2761(7) -0.1167(6) 0.033(2) Uani 1 1 d . . . H24A H 0.0730 0.2308 -0.1591 0.040 Uiso 1 1 calc R . . N25 N 0.0789(4) 0.2875(5) -0.0417(4) 0.0247(15) 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 Pt 0.0264(2) 0.0291(2) 0.0259(2) 0.00145(14) 0.00074(13) -0.00320(13) C1 0.036(5) 0.035(5) 0.029(5) 0.009(4) -0.006(4) -0.004(4) C2 0.035(5) 0.036(5) 0.037(5) 0.008(4) 0.006(4) -0.007(4) N11 0.027(4) 0.039(4) 0.021(4) 0.007(3) 0.005(3) 0.001(3) C12 0.033(5) 0.026(5) 0.032(5) 0.009(4) 0.009(4) 0.000(4) C13 0.034(5) 0.039(5) 0.042(5) 0.013(4) 0.012(4) 0.006(4) C14 0.033(5) 0.055(6) 0.031(5) 0.015(5) 0.008(4) 0.006(4) C15 0.030(5) 0.044(5) 0.023(4) 0.001(4) 0.007(3) 0.005(4) C16 0.018(4) 0.040(5) 0.029(5) -0.002(4) 0.005(3) 0.003(3) Si17 0.0284(12) 0.0326(13) 0.0280(13) -0.0022(11) 0.0035(9) 0.0007(10) C18 0.040(5) 0.041(6) 0.047(6) -0.009(5) 0.006(4) -0.010(4) C19 0.036(5) 0.038(5) 0.042(6) 0.005(5) 0.004(4) 0.006(4) C20 0.026(4) 0.016(4) 0.025(4) 0.002(3) -0.002(3) 0.002(3) C21 0.034(5) 0.030(5) 0.030(5) -0.003(4) 0.002(4) -0.007(4) C22 0.025(4) 0.042(5) 0.047(6) 0.003(5) 0.009(4) 0.001(4) C23 0.040(5) 0.040(5) 0.035(5) 0.009(4) 0.009(4) 0.008(4) C24 0.038(5) 0.037(5) 0.027(5) 0.000(4) 0.015(4) -0.004(4) N25 0.028(3) 0.023(4) 0.021(4) 0.001(3) 0.000(3) 0.002(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 C2 2.043(8) . ? Pt C1 2.048(8) . ? Pt N25 2.108(7) . ? Pt N11 2.121(7) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? N11 C12 1.343(11) . ? N11 C16 1.358(11) . ? C12 C13 1.383(11) . ? C12 H12A 0.9500 . ? C13 C14 1.369(13) . ? C13 H13A 0.9500 . ? C14 C15 1.386(12) . ? C14 H14A 0.9500 . ? C15 C16 1.390(12) . ? C15 H15A 0.9500 . ? C16 Si17 1.889(9) . ? Si17 C19 1.874(9) . ? Si17 C18 1.878(9) . ? Si17 C20 1.892(8) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 N25 1.367(10) . ? C20 C21 1.381(11) . ? C21 C22 1.416(12) . ? C21 H21A 0.9500 . ? C22 C23 1.354(13) . ? C22 H22A 0.9500 . ? C23 C24 1.370(12) . ? C23 H23A 0.9500 . ? C24 N25 1.347(11) . ? C24 H24A 0.9500 . ? 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 C2 Pt C1 88.3(4) . . ? C2 Pt N25 178.4(3) . . ? C1 Pt N25 90.2(3) . . ? C2 Pt N11 90.7(3) . . ? C1 Pt N11 176.6(3) . . ? N25 Pt N11 90.7(2) . . ? Pt C1 H1A 109.5 . . ? Pt C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Pt C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Pt C2 H2A 109.5 . . ? Pt C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Pt C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C12 N11 C16 119.5(7) . . ? C12 N11 Pt 121.7(6) . . ? C16 N11 Pt 118.7(6) . . ? N11 C12 C13 121.4(8) . . ? N11 C12 H12A 119.3 . . ? C13 C12 H12A 119.3 . . ? C14 C13 C12 120.3(8) . . ? C14 C13 H13A 119.9 . . ? C12 C13 H13A 119.9 . . ? C13 C14 C15 118.2(8) . . ? C13 C14 H14A 120.9 . . ? C15 C14 H14A 120.9 . . ? C14 C15 C16 120.2(9) . . ? C14 C15 H15A 119.9 . . ? C16 C15 H15A 119.9 . . ? N11 C16 C15 120.4(8) . . ? N11 C16 Si17 116.6(6) . . ? C15 C16 Si17 122.8(7) . . ? C19 Si17 C18 109.7(4) . . ? C19 Si17 C16 114.6(4) . . ? C18 Si17 C16 107.7(4) . . ? C19 Si17 C20 112.7(4) . . ? C18 Si17 C20 107.1(4) . . ? C16 Si17 C20 104.7(4) . . ? Si17 C18 H18A 109.5 . . ? Si17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si17 C19 H19A 109.5 . . ? Si17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N25 C20 C21 120.7(7) . . ? N25 C20 Si17 115.4(6) . . ? C21 C20 Si17 123.9(6) . . ? C20 C21 C22 119.7(8) . . ? C20 C21 H21A 120.2 . . ? C22 C21 H21A 120.2 . . ? C23 C22 C21 118.7(8) . . ? C23 C22 H22A 120.6 . . ? C21 C22 H22A 120.6 . . ? C22 C23 C24 119.2(9) . . ? C22 C23 H23A 120.4 . . ? C24 C23 H23A 120.4 . . ? N25 C24 C23 123.8(9) . . ? N25 C24 H24A 118.1 . . ? C23 C24 H24A 118.1 . . ? C24 N25 C20 117.9(7) . . ? C24 N25 Pt 121.7(6) . . ? C20 N25 Pt 120.4(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Pt N11 C12 53.9(6) . . . . ? C1 Pt N11 C12 127(5) . . . . ? N25 Pt N11 C12 -126.9(6) . . . . ? C2 Pt N11 C16 -122.2(6) . . . . ? C1 Pt N11 C16 -49(5) . . . . ? N25 Pt N11 C16 57.0(6) . . . . ? C16 N11 C12 C13 0.2(12) . . . . ? Pt N11 C12 C13 -175.9(6) . . . . ? N11 C12 C13 C14 2.0(13) . . . . ? C12 C13 C14 C15 -2.4(13) . . . . ? C13 C14 C15 C16 0.7(13) . . . . ? C12 N11 C16 C15 -1.9(11) . . . . ? Pt N11 C16 C15 174.3(6) . . . . ? C12 N11 C16 Si17 172.7(6) . . . . ? Pt N11 C16 Si17 -11.1(8) . . . . ? C14 C15 C16 N11 1.4(12) . . . . ? C14 C15 C16 Si17 -172.9(6) . . . . ? N11 C16 Si17 C19 75.5(7) . . . . ? C15 C16 Si17 C19 -110.0(7) . . . . ? N11 C16 Si17 C18 -162.1(6) . . . . ? C15 C16 Si17 C18 12.3(8) . . . . ? N11 C16 Si17 C20 -48.4(7) . . . . ? C15 C16 Si17 C20 126.1(7) . . . . ? C19 Si17 C20 N25 -71.1(7) . . . . ? C18 Si17 C20 N25 168.2(6) . . . . ? C16 Si17 C20 N25 54.0(6) . . . . ? C19 Si17 C20 C21 110.6(7) . . . . ? C18 Si17 C20 C21 -10.1(8) . . . . ? C16 Si17 C20 C21 -124.3(7) . . . . ? N25 C20 C21 C22 1.5(12) . . . . ? Si17 C20 C21 C22 179.8(6) . . . . ? C20 C21 C22 C23 -1.8(13) . . . . ? C21 C22 C23 C24 0.3(14) . . . . ? C22 C23 C24 N25 1.5(14) . . . . ? C23 C24 N25 C20 -1.8(12) . . . . ? C23 C24 N25 Pt 178.5(7) . . . . ? C21 C20 N25 C24 0.2(11) . . . . ? Si17 C20 N25 C24 -178.2(6) . . . . ? C21 C20 N25 Pt 179.9(6) . . . . ? Si17 C20 N25 Pt 1.5(7) . . . . ? C2 Pt N25 C24 -80(11) . . . . ? C1 Pt N25 C24 -54.9(7) . . . . ? N11 Pt N25 C24 128.4(6) . . . . ? C2 Pt N25 C20 100(11) . . . . ? C1 Pt N25 C20 125.4(6) . . . . ? N11 Pt N25 C20 -51.3(6) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.393 _refine_diff_density_min -2.002 _refine_diff_density_rms 0.245 # Attachment 'complex2.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 762626' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H37 N4 O Pt2 Si2, C20 H2 B F18 O' _chemical_formula_sum 'C47 H39 B F18 N4 O2 Pt2 Si2' _chemical_formula_weight 1490.99 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' 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' F F 0.0171 0.0103 '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' 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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.812(2) _cell_length_b 13.535(3) _cell_length_c 16.700(3) _cell_angle_alpha 79.94(3) _cell_angle_beta 80.78(3) _cell_angle_gamma 79.76(3) _cell_volume 2564.0(9) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 42448 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.931 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1432 _exptl_absorpt_coefficient_mu 5.605 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2841 _exptl_absorpt_correction_T_max 0.7208 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _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 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30305 _diffrn_reflns_av_R_equivalents 0.072 _diffrn_reflns_av_sigmaI/netI 0.0704 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 25.03 _reflns_number_total 8998 _reflns_number_gt 6776 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _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^)+(0.0464P)^2^+4.1603P] 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 8998 _refine_ls_number_parameters 649 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0437 _refine_ls_wR_factor_ref 0.1062 _refine_ls_wR_factor_gt 0.0972 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _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 Pt1 Pt 0.71782(2) 0.73586(2) 0.760517(17) 0.02732(10) Uani 1 1 d . . . C1 C 0.7136(8) 0.8720(6) 0.6852(5) 0.043(2) Uani 1 1 d . . . H1A H 0.7319 0.9228 0.7144 0.065 Uiso 1 1 calc R . . H1B H 0.6360 0.8938 0.6687 0.065 Uiso 1 1 calc R . . H1C H 0.7709 0.8649 0.6364 0.065 Uiso 1 1 calc R . . O2 O 0.6108(4) 0.6959(4) 0.6922(3) 0.0306(12) Uani 1 1 d . . . C3 C 0.3825(8) 0.8470(6) 0.7507(5) 0.042(2) Uani 1 1 d . . . H3A H 0.3336 0.8375 0.8038 0.063 Uiso 1 1 calc R . . H3B H 0.3420 0.9003 0.7131 0.063 Uiso 1 1 calc R . . H3C H 0.4556 0.8667 0.7581 0.063 Uiso 1 1 calc R . . C4 C 0.3997(8) 0.6362(7) 0.8196(5) 0.049(2) Uani 1 1 d . . . H4A H 0.3292 0.6670 0.8513 0.073 Uiso 1 1 calc R . . H4B H 0.4674 0.6390 0.8457 0.073 Uiso 1 1 calc R . . H4C H 0.3943 0.5652 0.8176 0.073 Uiso 1 1 calc R . . C5 C 0.2430(7) 0.7244(7) 0.7038(5) 0.047(2) Uani 1 1 d . . . H5A H 0.2087 0.6921 0.7572 0.070 Uiso 1 1 calc R . . H5B H 0.2283 0.6900 0.6604 0.070 Uiso 1 1 calc R . . H5C H 0.2081 0.7960 0.6945 0.070 Uiso 1 1 calc R . . N11 N 0.7095(5) 0.5905(5) 0.8334(4) 0.0301(15) Uani 1 1 d . . . C12 C 0.7165(6) 0.5099(6) 0.7983(5) 0.0355(19) Uani 1 1 d . . . H12A H 0.7340 0.5171 0.7402 0.043 Uiso 1 1 calc R . . C13 C 0.7000(7) 0.4148(6) 0.8405(6) 0.042(2) Uani 1 1 d . . . H13A H 0.7068 0.3582 0.8126 0.051 Uiso 1 1 calc R . . C14 C 0.6734(7) 0.4056(6) 0.9247(6) 0.042(2) Uani 1 1 d . . . H14A H 0.6621 0.3417 0.9563 0.051 Uiso 1 1 calc R . . C15 C 0.6635(7) 0.4887(6) 0.9617(5) 0.039(2) Uani 1 1 d . . . H15A H 0.6440 0.4827 1.0196 0.047 Uiso 1 1 calc R . . C16 C 0.6813(6) 0.5826(6) 0.9167(5) 0.0299(18) Uani 1 1 d . . . Si17 Si 0.6749(2) 0.70032(17) 0.96384(13) 0.0352(5) Uani 1 1 d . . . C18 C 0.5435(7) 0.7931(6) 0.9486(5) 0.043(2) Uani 1 1 d . . . H18A H 0.4751 0.7588 0.9636 0.065 Uiso 1 1 calc R . . H18B H 0.5477 0.8243 0.8908 0.065 Uiso 1 1 calc R . . H18C H 0.5376 0.8459 0.9831 0.065 Uiso 1 1 calc R . . C19 C 0.6889(8) 0.6616(7) 1.0751(5) 0.053(3) Uani 1 1 d . . . H19A H 0.6208 0.6317 1.1031 0.079 Uiso 1 1 calc R . . H19B H 0.6944 0.7213 1.0992 0.079 Uiso 1 1 calc R . . H19C H 0.7591 0.6115 1.0814 0.079 Uiso 1 1 calc R . . C20 C 0.8076(7) 0.7580(6) 0.9101(5) 0.0331(18) Uani 1 1 d . . . C21 C 0.8849(8) 0.7849(6) 0.9543(5) 0.043(2) Uani 1 1 d . . . H21A H 0.8712 0.7740 1.0126 0.051 Uiso 1 1 calc R . . C22 C 0.9793(7) 0.8264(6) 0.9157(5) 0.040(2) Uani 1 1 d . . . H22A H 1.0331 0.8421 0.9464 0.048 Uiso 1 1 calc R . . C23 C 0.9959(7) 0.8454(6) 0.8310(5) 0.039(2) Uani 1 1 d . . . H23A H 1.0588 0.8781 0.8025 0.047 Uiso 1 1 calc R . . C24 C 0.9197(7) 0.8162(6) 0.7887(5) 0.0329(18) Uani 1 1 d . . . H24A H 0.9341 0.8254 0.7305 0.039 Uiso 1 1 calc R . . N25 N 0.8258(5) 0.7751(4) 0.8262(4) 0.0302(15) Uani 1 1 d . . . Pt2 Pt 0.41662(2) 0.71417(2) 0.702729(17) 0.03020(10) Uani 1 1 d . . . N31 N 0.4622(5) 0.5713(4) 0.6516(4) 0.0309(15) Uani 1 1 d . . . C32 C 0.3955(8) 0.4977(7) 0.6665(5) 0.047(2) Uani 1 1 d . . . H32A H 0.3202 0.5090 0.6966 0.057 Uiso 1 1 calc R . . C33 C 0.4348(10) 0.4053(7) 0.6384(6) 0.059(3) Uani 1 1 d . . . H33A H 0.3881 0.3529 0.6504 0.071 Uiso 1 1 calc R . . C34 C 0.5413(10) 0.3911(6) 0.5936(6) 0.055(3) Uani 1 1 d . . . H34A H 0.5698 0.3278 0.5749 0.066 Uiso 1 1 calc R . . C35 C 0.6085(8) 0.4674(6) 0.5748(5) 0.043(2) Uani 1 1 d . . . H35A H 0.6816 0.4584 0.5415 0.052 Uiso 1 1 calc R . . C36 C 0.5672(7) 0.5589(6) 0.6060(5) 0.0317(18) Uani 1 1 d . . . Si37 Si 0.64497(18) 0.67007(16) 0.59873(13) 0.0302(5) Uani 1 1 d . . . C38 C 0.7970(7) 0.6490(7) 0.5556(5) 0.049(2) Uani 1 1 d . . . H38A H 0.8380 0.5911 0.5891 0.073 Uiso 1 1 calc R . . H38B H 0.8315 0.7098 0.5551 0.073 Uiso 1 1 calc R . . H38C H 0.8033 0.6347 0.4994 0.073 Uiso 1 1 calc R . . C40 C 0.5526(7) 0.7761(6) 0.5373(5) 0.0316(18) Uani 1 1 d . . . C41 C 0.5807(8) 0.8286(6) 0.4598(5) 0.045(2) Uani 1 1 d . . . H41A H 0.6565 0.8150 0.4309 0.054 Uiso 1 1 calc R . . C42 C 0.4961(9) 0.9020(6) 0.4242(5) 0.048(2) Uani 1 1 d . . . H42A H 0.5138 0.9381 0.3707 0.058 Uiso 1 1 calc R . . C43 C 0.3877(9) 0.9211(7) 0.4673(6) 0.056(3) Uani 1 1 d . . . H43A H 0.3294 0.9700 0.4436 0.067 Uiso 1 1 calc R . . C44 C 0.3638(8) 0.8697(6) 0.5444(5) 0.039(2) Uani 1 1 d . . . H44A H 0.2893 0.8847 0.5747 0.047 Uiso 1 1 calc R . . N45 N 0.4446(6) 0.7975(5) 0.5783(4) 0.0329(15) Uani 1 1 d . . . B51 B 0.9846(8) 0.2087(7) 0.7560(6) 0.035(2) Uani 1 1 d . . . O52 O 0.8719(4) 0.1881(4) 0.8009(3) 0.0347(13) Uani 1 1 d . . . C53 C 0.8273(8) 0.1008(7) 0.8009(6) 0.050(2) Uani 1 1 d . . . H53A H 0.8503 0.0495 0.8478 0.060 Uiso 1 1 calc R . . H53B H 0.8593 0.0726 0.7497 0.060 Uiso 1 1 calc R . . C54 C 0.6974(9) 0.1230(8) 0.8073(7) 0.060(3) Uani 1 1 d . . . F55 F 0.6660(6) 0.1816(6) 0.7395(5) 0.110(3) Uani 1 1 d . . . F56 F 0.6506(5) 0.0395(5) 0.8170(4) 0.0765(18) Uani 1 1 d . . . F57 F 0.6503(6) 0.1710(5) 0.8714(5) 0.116(3) Uani 1 1 d . . . C61 C 0.9865(4) 0.1922(4) 0.6573(2) 0.0339(19) Uani 1 1 d G . . C62 C 0.9035(4) 0.2575(3) 0.6152(3) 0.0327(18) Uani 1 1 d G . . C63 C 0.8940(4) 0.2471(4) 0.5352(3) 0.038(2) Uani 1 1 d G . . C64 C 0.9675(4) 0.1715(4) 0.4975(2) 0.038(2) Uani 1 1 d G . . C65 C 1.0504(4) 0.1062(3) 0.5397(3) 0.0328(18) Uani 1 1 d G . . C66 C 1.0599(4) 0.1166(3) 0.6196(3) 0.0359(19) Uani 1 1 d G . . F63 F 0.8154(4) 0.3091(4) 0.4931(3) 0.0545(14) Uani 1 1 d . . . F64 F 0.9602(4) 0.1607(4) 0.4192(3) 0.0492(13) Uani 1 1 d . . . F65 F 1.1189(4) 0.0327(3) 0.5040(3) 0.0441(12) Uani 1 1 d . . . F66 F 1.1360(4) 0.0493(3) 0.6575(3) 0.0446(12) Uani 1 1 d . . . F62 F 0.8319(4) 0.3303(3) 0.6461(3) 0.0445(12) Uani 1 1 d . . . C71 C 1.1060(3) 0.1434(4) 0.7969(3) 0.0304(18) Uani 1 1 d G . . C72 C 1.1007(4) 0.0758(4) 0.8698(3) 0.037(2) Uani 1 1 d G . . C73 C 1.2015(5) 0.0341(4) 0.9041(3) 0.046(2) Uani 1 1 d G . . C74 C 1.3077(4) 0.0601(4) 0.8654(3) 0.046(2) Uani 1 1 d G . . C75 C 1.3131(3) 0.1277(4) 0.7925(3) 0.039(2) Uani 1 1 d G . . C76 C 1.2122(4) 0.1694(4) 0.7582(3) 0.039(2) Uani 1 1 d G . . F72 F 1.0032(4) 0.0504(4) 0.9121(3) 0.0475(13) Uani 1 1 d . . . F73 F 1.1982(5) -0.0313(4) 0.9731(3) 0.0656(16) Uani 1 1 d . . . F74 F 1.4064(4) 0.0207(4) 0.8986(4) 0.0683(17) Uani 1 1 d . . . F75 F 1.4130(4) 0.1547(4) 0.7560(3) 0.0627(15) Uani 1 1 d . . . F76 F 1.2211(4) 0.2337(4) 0.6903(3) 0.0462(12) Uani 1 1 d . . . C81 C 0.9925(4) 0.3290(3) 0.7701(3) 0.0303(18) Uani 1 1 d G . . C82 C 0.9718(4) 0.3456(3) 0.8513(3) 0.0335(19) Uani 1 1 d G . . C83 C 0.9828(5) 0.4390(4) 0.8705(3) 0.039(2) Uani 1 1 d G . . C84 C 1.0145(5) 0.5158(3) 0.8085(4) 0.053(3) Uani 1 1 d G . . C85 C 1.0352(5) 0.4993(3) 0.7273(3) 0.047(2) Uani 1 1 d G . . C86 C 1.0242(5) 0.4058(4) 0.7080(2) 0.040(2) Uani 1 1 d G . . F83 F 0.9632(5) 0.4545(4) 0.9483(3) 0.0643(16) Uani 1 1 d . . . F84 F 1.0281(5) 0.6056(4) 0.8282(4) 0.0697(17) Uani 1 1 d . . . F85 F 1.0639(5) 0.5741(4) 0.6677(4) 0.0694(17) Uani 1 1 d . . . F86 F 1.0466(5) 0.3967(4) 0.6301(3) 0.0519(13) Uani 1 1 d . . . F82 F 0.9437(4) 0.2757(3) 0.9120(3) 0.0398(11) 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 Pt1 0.03164(18) 0.02576(18) 0.02543(17) -0.00360(13) -0.00875(13) -0.00253(12) C1 0.049(5) 0.042(5) 0.043(5) -0.003(4) -0.015(4) -0.012(4) O2 0.026(3) 0.040(3) 0.025(3) -0.008(2) -0.001(2) -0.005(2) C3 0.050(5) 0.046(5) 0.030(5) -0.014(4) -0.005(4) -0.001(4) C4 0.054(6) 0.059(6) 0.032(5) 0.002(4) -0.007(4) -0.015(5) C5 0.041(5) 0.053(6) 0.046(5) -0.016(4) 0.000(4) -0.005(4) N11 0.030(4) 0.027(4) 0.037(4) -0.011(3) -0.017(3) 0.002(3) C12 0.027(4) 0.041(5) 0.040(5) -0.002(4) -0.009(4) -0.008(4) C13 0.038(5) 0.022(4) 0.068(7) -0.007(4) -0.018(5) 0.000(4) C14 0.046(5) 0.021(5) 0.053(6) 0.007(4) -0.005(4) -0.005(4) C15 0.041(5) 0.035(5) 0.038(5) -0.002(4) -0.005(4) -0.004(4) C16 0.027(4) 0.030(4) 0.033(4) 0.002(3) -0.013(3) -0.002(3) Si17 0.0422(13) 0.0364(13) 0.0273(12) -0.0037(10) -0.0078(10) -0.0046(10) C18 0.047(5) 0.039(5) 0.041(5) -0.003(4) 0.000(4) -0.006(4) C19 0.064(6) 0.060(6) 0.034(5) 0.003(4) -0.015(5) -0.012(5) C20 0.036(5) 0.034(5) 0.030(4) -0.005(4) -0.008(4) -0.002(3) C21 0.054(6) 0.039(5) 0.041(5) -0.014(4) -0.023(4) 0.000(4) C22 0.046(5) 0.032(5) 0.048(5) -0.011(4) -0.015(4) -0.007(4) C23 0.039(5) 0.035(5) 0.046(5) -0.010(4) -0.004(4) -0.008(4) C24 0.037(5) 0.030(4) 0.033(4) -0.009(4) -0.005(4) -0.006(4) N25 0.034(4) 0.027(4) 0.028(4) -0.007(3) 0.000(3) -0.001(3) Pt2 0.02964(18) 0.03369(19) 0.02669(18) -0.00284(13) -0.00643(13) -0.00265(13) N31 0.037(4) 0.025(4) 0.035(4) -0.006(3) -0.012(3) -0.006(3) C32 0.050(6) 0.048(6) 0.044(5) -0.005(4) -0.005(4) -0.012(5) C33 0.083(8) 0.040(6) 0.064(7) 0.000(5) -0.025(6) -0.028(6) C34 0.082(8) 0.022(5) 0.066(7) -0.013(4) -0.034(6) 0.007(5) C35 0.045(5) 0.041(5) 0.046(5) -0.013(4) -0.021(4) 0.006(4) C36 0.031(4) 0.029(4) 0.035(5) -0.003(3) -0.016(4) 0.003(3) Si37 0.0296(12) 0.0315(12) 0.0294(12) 0.0018(9) -0.0101(9) -0.0055(9) C38 0.041(5) 0.061(6) 0.052(6) -0.021(5) -0.009(4) -0.012(4) C40 0.035(5) 0.026(4) 0.031(4) -0.007(3) -0.002(4) 0.000(3) C41 0.055(6) 0.046(5) 0.033(5) -0.004(4) -0.008(4) -0.008(4) C42 0.069(7) 0.040(5) 0.028(5) 0.006(4) -0.008(5) 0.005(5) C43 0.068(7) 0.047(6) 0.045(6) -0.008(5) -0.013(5) 0.015(5) C44 0.050(5) 0.026(4) 0.034(5) 0.006(4) -0.010(4) 0.007(4) N45 0.044(4) 0.029(4) 0.028(4) -0.007(3) -0.010(3) -0.005(3) B51 0.033(5) 0.034(5) 0.040(6) -0.009(4) -0.006(4) -0.005(4) O52 0.034(3) 0.032(3) 0.039(3) -0.005(2) -0.008(3) -0.008(2) C53 0.046(6) 0.045(6) 0.058(6) -0.009(5) -0.009(5) -0.002(4) C54 0.044(6) 0.053(7) 0.088(8) -0.021(6) -0.007(6) -0.011(5) F55 0.078(5) 0.109(6) 0.150(7) 0.037(5) -0.071(5) -0.036(4) F56 0.048(3) 0.067(4) 0.124(6) -0.038(4) -0.002(3) -0.020(3) F57 0.086(5) 0.080(5) 0.177(8) -0.074(5) 0.083(5) -0.035(4) C61 0.036(5) 0.026(4) 0.040(5) -0.001(4) -0.012(4) -0.005(3) C62 0.027(4) 0.041(5) 0.031(4) -0.013(4) -0.005(3) 0.000(4) C63 0.037(5) 0.043(5) 0.036(5) -0.012(4) -0.014(4) 0.002(4) C64 0.036(5) 0.055(6) 0.023(4) -0.008(4) -0.003(4) -0.010(4) C65 0.033(4) 0.033(4) 0.035(5) -0.013(4) -0.003(4) -0.003(3) C66 0.046(5) 0.031(5) 0.034(5) -0.011(4) -0.017(4) 0.000(4) F63 0.059(3) 0.062(3) 0.040(3) -0.012(3) -0.022(3) 0.015(3) F64 0.059(3) 0.060(3) 0.031(3) -0.020(2) -0.011(2) -0.001(3) F65 0.047(3) 0.043(3) 0.043(3) -0.019(2) -0.003(2) -0.001(2) F66 0.055(3) 0.036(3) 0.045(3) -0.017(2) -0.020(2) 0.011(2) F62 0.048(3) 0.043(3) 0.041(3) -0.017(2) -0.019(2) 0.018(2) C71 0.042(5) 0.023(4) 0.028(4) -0.012(3) -0.009(4) 0.001(3) C72 0.043(5) 0.028(4) 0.042(5) -0.009(4) -0.013(4) -0.003(4) C73 0.057(6) 0.040(5) 0.038(5) -0.001(4) -0.010(4) -0.006(4) C74 0.042(5) 0.042(5) 0.051(6) -0.010(4) -0.024(4) 0.017(4) C75 0.032(5) 0.045(5) 0.040(5) -0.012(4) -0.006(4) 0.000(4) C76 0.040(5) 0.036(5) 0.042(5) -0.024(4) -0.005(4) 0.007(4) F72 0.046(3) 0.049(3) 0.047(3) 0.007(2) -0.012(2) -0.015(2) F73 0.067(4) 0.057(4) 0.068(4) 0.016(3) -0.027(3) -0.005(3) F74 0.044(3) 0.075(4) 0.078(4) 0.003(3) -0.024(3) 0.015(3) F75 0.033(3) 0.082(4) 0.065(4) -0.003(3) -0.003(3) 0.001(3) F76 0.042(3) 0.054(3) 0.037(3) 0.004(2) -0.004(2) -0.006(2) C81 0.025(4) 0.023(4) 0.044(5) -0.010(4) -0.010(4) 0.003(3) C82 0.031(4) 0.033(5) 0.045(5) -0.015(4) -0.026(4) 0.001(3) C83 0.034(5) 0.045(5) 0.045(5) -0.019(4) -0.019(4) 0.003(4) C84 0.033(5) 0.035(5) 0.098(8) -0.016(5) -0.030(5) 0.003(4) C85 0.039(5) 0.033(5) 0.069(7) 0.002(5) -0.013(5) -0.009(4) C86 0.036(5) 0.035(5) 0.051(6) -0.011(4) -0.005(4) -0.003(4) F83 0.071(4) 0.071(4) 0.065(4) -0.047(3) -0.025(3) 0.004(3) F84 0.064(4) 0.045(3) 0.116(5) -0.044(3) -0.021(3) -0.008(3) F85 0.068(4) 0.042(3) 0.100(5) -0.001(3) -0.011(3) -0.024(3) F86 0.069(4) 0.047(3) 0.038(3) -0.002(2) 0.000(3) -0.015(3) F82 0.048(3) 0.041(3) 0.032(3) -0.006(2) -0.014(2) -0.002(2) _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 N25 2.001(6) . ? Pt1 O2 2.028(5) . ? Pt1 C1 2.039(8) . ? Pt1 N11 2.134(6) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? O2 Si37 1.632(5) . ? O2 Pt2 2.244(5) . ? C3 Pt2 2.043(8) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 Pt2 2.047(8) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 Pt2 2.028(8) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? N11 C12 1.311(10) . ? N11 C16 1.368(10) . ? C12 C13 1.386(11) . ? C12 H12A 0.9500 . ? C13 C14 1.379(12) . ? C13 H13A 0.9500 . ? C14 C15 1.355(11) . ? C14 H14A 0.9500 . ? C15 C16 1.390(10) . ? C15 H15A 0.9500 . ? C16 Si17 1.881(8) . ? Si17 C18 1.837(8) . ? Si17 C19 1.866(8) . ? Si17 C20 1.900(8) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 N25 1.368(9) . ? C20 C21 1.392(11) . ? C21 C22 1.357(12) . ? C21 H21A 0.9500 . ? C22 C23 1.380(11) . ? C22 H22A 0.9500 . ? C23 C24 1.376(11) . ? C23 H23A 0.9500 . ? C24 N25 1.344(9) . ? C24 H24A 0.9500 . ? Pt2 N45 2.190(6) . ? Pt2 N31 2.195(6) . ? Pt2 Si37 2.990(2) . ? N31 C32 1.345(10) . ? N31 C36 1.347(10) . ? C32 C33 1.389(13) . ? C32 H32A 0.9500 . ? C33 C34 1.358(14) . ? C33 H33A 0.9500 . ? C34 C35 1.376(13) . ? C34 H34A 0.9500 . ? C35 C36 1.403(11) . ? C35 H35A 0.9500 . ? C36 Si37 1.875(8) . ? Si37 C38 1.816(9) . ? Si37 C40 1.895(7) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C40 N45 1.356(10) . ? C40 C41 1.384(11) . ? C41 C42 1.404(11) . ? C41 H41A 0.9500 . ? C42 C43 1.370(13) . ? C42 H42A 0.9500 . ? C43 C44 1.364(11) . ? C43 H43A 0.9500 . ? C44 N45 1.354(9) . ? C44 H44A 0.9500 . ? B51 O52 1.467(11) . ? B51 C61 1.697(10) . ? B51 C81 1.706(10) . ? B51 C71 1.719(9) . ? O52 C53 1.376(10) . ? C53 C54 1.500(12) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 F56 1.319(11) . ? C54 F55 1.328(12) . ? C54 F57 1.342(12) . ? C61 C62 1.3900 . ? C61 C66 1.3900 . ? C62 F62 1.303(5) . ? C62 C63 1.3900 . ? C63 F63 1.337(5) . ? C63 C64 1.3900 . ? C64 F64 1.359(5) . ? C64 C65 1.3900 . ? C65 F65 1.329(6) . ? C65 C66 1.3900 . ? C66 F66 1.314(5) . ? C71 C72 1.3900 . ? C71 C76 1.3900 . ? C72 F72 1.319(6) . ? C72 C73 1.3900 . ? C73 F73 1.325(6) . ? C73 C74 1.3900 . ? C74 F74 1.354(6) . ? C74 C75 1.3900 . ? C75 F75 1.320(6) . ? C75 C76 1.3900 . ? C76 F76 1.305(5) . ? C81 C82 1.3900 . ? C81 C86 1.3900 . ? C82 F82 1.305(6) . ? C82 C83 1.3900 . ? C83 F83 1.328(6) . ? C83 C84 1.3900 . ? C84 F84 1.355(6) . ? C84 C85 1.3900 . ? C85 F85 1.339(6) . ? C85 C86 1.3900 . ? C86 F86 1.309(6) . ? 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 N25 Pt1 O2 179.0(2) . . ? N25 Pt1 C1 91.1(3) . . ? O2 Pt1 C1 88.5(3) . . ? N25 Pt1 N11 94.3(2) . . ? O2 Pt1 N11 86.0(2) . . ? C1 Pt1 N11 174.5(3) . . ? Pt1 C1 H1A 109.5 . . ? Pt1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Pt1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Si37 O2 Pt1 126.3(3) . . ? Si37 O2 Pt2 99.8(2) . . ? Pt1 O2 Pt2 132.0(2) . . ? Pt2 C3 H3A 109.5 . . ? Pt2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Pt2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Pt2 C4 H4A 109.5 . . ? Pt2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Pt2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Pt2 C5 H5A 109.5 . . ? Pt2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Pt2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C12 N11 C16 119.0(7) . . ? C12 N11 Pt1 120.2(5) . . ? C16 N11 Pt1 120.2(5) . . ? N11 C12 C13 124.1(8) . . ? N11 C12 H12A 117.9 . . ? C13 C12 H12A 117.9 . . ? C14 C13 C12 117.4(8) . . ? C14 C13 H13A 121.3 . . ? C12 C13 H13A 121.3 . . ? C15 C14 C13 119.2(8) . . ? C15 C14 H14A 120.4 . . ? C13 C14 H14A 120.4 . . ? C14 C15 C16 121.4(8) . . ? C14 C15 H15A 119.3 . . ? C16 C15 H15A 119.3 . . ? N11 C16 C15 119.0(7) . . ? N11 C16 Si17 117.0(5) . . ? C15 C16 Si17 124.0(6) . . ? C18 Si17 C19 111.3(4) . . ? C18 Si17 C16 113.4(4) . . ? C19 Si17 C16 108.5(4) . . ? C18 Si17 C20 109.4(4) . . ? C19 Si17 C20 109.1(4) . . ? C16 Si17 C20 104.9(4) . . ? Si17 C18 H18A 109.5 . . ? Si17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si17 C19 H19A 109.5 . . ? Si17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N25 C20 C21 119.6(8) . . ? N25 C20 Si17 119.0(6) . . ? C21 C20 Si17 121.4(6) . . ? C22 C21 C20 121.2(8) . . ? C22 C21 H21A 119.4 . . ? C20 C21 H21A 119.4 . . ? C21 C22 C23 119.0(8) . . ? C21 C22 H22A 120.5 . . ? C23 C22 H22A 120.5 . . ? C24 C23 C22 118.7(8) . . ? C24 C23 H23A 120.7 . . ? C22 C23 H23A 120.7 . . ? N25 C24 C23 122.9(7) . . ? N25 C24 H24A 118.5 . . ? C23 C24 H24A 118.5 . . ? C24 N25 C20 118.5(7) . . ? C24 N25 Pt1 120.7(5) . . ? C20 N25 Pt1 120.8(5) . . ? C5 Pt2 C3 87.4(4) . . ? C5 Pt2 C4 88.9(4) . . ? C3 Pt2 C4 89.0(4) . . ? C5 Pt2 N45 94.2(3) . . ? C3 Pt2 N45 90.8(3) . . ? C4 Pt2 N45 176.9(3) . . ? C5 Pt2 N31 95.3(3) . . ? C3 Pt2 N31 177.2(3) . . ? C4 Pt2 N31 90.9(3) . . ? N45 Pt2 N31 89.1(2) . . ? C5 Pt2 O2 175.1(3) . . ? C3 Pt2 O2 96.8(3) . . ? C4 Pt2 O2 93.6(3) . . ? N45 Pt2 O2 83.3(2) . . ? N31 Pt2 O2 80.4(2) . . ? C5 Pt2 Si37 142.8(3) . . ? C3 Pt2 Si37 117.5(3) . . ? C4 Pt2 Si37 116.9(3) . . ? N45 Pt2 Si37 60.56(18) . . ? N31 Pt2 Si37 60.18(18) . . ? O2 Pt2 Si37 32.54(13) . . ? C32 N31 C36 120.7(7) . . ? C32 N31 Pt2 124.3(6) . . ? C36 N31 Pt2 115.0(5) . . ? N31 C32 C33 121.0(9) . . ? N31 C32 H32A 119.5 . . ? C33 C32 H32A 119.5 . . ? C34 C33 C32 118.8(9) . . ? C34 C33 H33A 120.6 . . ? C32 C33 H33A 120.6 . . ? C33 C34 C35 120.8(9) . . ? C33 C34 H34A 119.6 . . ? C35 C34 H34A 119.6 . . ? C34 C35 C36 118.8(9) . . ? C34 C35 H35A 120.6 . . ? C36 C35 H35A 120.6 . . ? N31 C36 C35 119.8(7) . . ? N31 C36 Si37 112.1(6) . . ? C35 C36 Si37 128.0(7) . . ? O2 Si37 C38 119.2(3) . . ? O2 Si37 C36 100.5(3) . . ? C38 Si37 C36 114.6(4) . . ? O2 Si37 C40 103.2(3) . . ? C38 Si37 C40 114.3(4) . . ? C36 Si37 C40 102.9(3) . . ? O2 Si37 Pt2 47.71(18) . . ? C38 Si37 Pt2 166.9(3) . . ? C36 Si37 Pt2 72.8(3) . . ? C40 Si37 Pt2 72.7(2) . . ? Si37 C38 H38A 109.5 . . ? Si37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? Si37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N45 C40 C41 119.6(7) . . ? N45 C40 Si37 111.3(5) . . ? C41 C40 Si37 129.1(6) . . ? C40 C41 C42 119.4(9) . . ? C40 C41 H41A 120.3 . . ? C42 C41 H41A 120.3 . . ? C43 C42 C41 119.3(8) . . ? C43 C42 H42A 120.4 . . ? C41 C42 H42A 120.4 . . ? C44 C43 C42 119.8(8) . . ? C44 C43 H43A 120.1 . . ? C42 C43 H43A 120.1 . . ? N45 C44 C43 121.0(8) . . ? N45 C44 H44A 119.5 . . ? C43 C44 H44A 119.5 . . ? C44 N45 C40 120.9(7) . . ? C44 N45 Pt2 123.8(6) . . ? C40 N45 Pt2 115.2(5) . . ? O52 B51 C61 107.4(6) . . ? O52 B51 C81 104.5(6) . . ? C61 B51 C81 115.5(6) . . ? O52 B51 C71 116.8(6) . . ? C61 B51 C71 112.3(6) . . ? C81 B51 C71 100.2(5) . . ? C53 O52 B51 123.6(7) . . ? O52 C53 C54 110.3(7) . . ? O52 C53 H53A 109.6 . . ? C54 C53 H53A 109.6 . . ? O52 C53 H53B 109.6 . . ? C54 C53 H53B 109.6 . . ? H53A C53 H53B 108.1 . . ? F56 C54 F55 108.0(9) . . ? F56 C54 F57 106.7(9) . . ? F55 C54 F57 108.1(9) . . ? F56 C54 C53 112.0(8) . . ? F55 C54 C53 109.9(9) . . ? F57 C54 C53 112.0(9) . . ? C62 C61 C66 120.0 . . ? C62 C61 B51 115.4(4) . . ? C66 C61 B51 124.5(4) . . ? F62 C62 C61 123.7(4) . . ? F62 C62 C63 116.3(4) . . ? C61 C62 C63 120.0 . . ? F63 C63 C64 118.7(4) . . ? F63 C63 C62 121.3(4) . . ? C64 C63 C62 120.0 . . ? F64 C64 C65 119.1(4) . . ? F64 C64 C63 120.9(4) . . ? C65 C64 C63 120.0 . . ? F65 C65 C64 119.9(4) . . ? F65 C65 C66 120.1(4) . . ? C64 C65 C66 120.0 . . ? F66 C66 C65 117.0(4) . . ? F66 C66 C61 122.9(4) . . ? C65 C66 C61 120.0 . . ? C72 C71 C76 120.0 . . ? C72 C71 B51 123.0(4) . . ? C76 C71 B51 116.6(4) . . ? F72 C72 C73 116.1(4) . . ? F72 C72 C71 123.9(4) . . ? C73 C72 C71 120.0 . . ? F73 C73 C74 119.2(4) . . ? F73 C73 C72 120.8(4) . . ? C74 C73 C72 120.0 . . ? F74 C74 C73 120.5(4) . . ? F74 C74 C75 119.5(4) . . ? C73 C74 C75 120.0 . . ? F75 C75 C76 119.3(4) . . ? F75 C75 C74 120.7(4) . . ? C76 C75 C74 120.0 . . ? F76 C76 C75 117.9(4) . . ? F76 C76 C71 122.1(4) . . ? C75 C76 C71 120.0 . . ? C82 C81 C86 120.0 . . ? C82 C81 B51 115.0(4) . . ? C86 C81 B51 124.9(4) . . ? F82 C82 C83 117.4(4) . . ? F82 C82 C81 122.6(4) . . ? C83 C82 C81 120.0 . . ? F83 C83 C82 119.8(5) . . ? F83 C83 C84 120.2(5) . . ? C82 C83 C84 120.0 . . ? F84 C84 C85 120.5(5) . . ? F84 C84 C83 119.5(5) . . ? C85 C84 C83 120.0 . . ? F85 C85 C84 119.7(5) . . ? F85 C85 C86 120.3(5) . . ? C84 C85 C86 120.0 . . ? F86 C86 C85 115.8(4) . . ? F86 C86 C81 124.2(4) . . ? C85 C86 C81 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N25 Pt1 O2 Si37 0(12) . . . . ? C1 Pt1 O2 Si37 70.6(4) . . . . ? N11 Pt1 O2 Si37 -110.2(4) . . . . ? N25 Pt1 O2 Pt2 -161(11) . . . . ? C1 Pt1 O2 Pt2 -90.3(4) . . . . ? N11 Pt1 O2 Pt2 88.9(3) . . . . ? N25 Pt1 N11 C12 -136.0(6) . . . . ? O2 Pt1 N11 C12 43.0(5) . . . . ? C1 Pt1 N11 C12 51(3) . . . . ? N25 Pt1 N11 C16 52.8(5) . . . . ? O2 Pt1 N11 C16 -128.2(5) . . . . ? C1 Pt1 N11 C16 -120(3) . . . . ? C16 N11 C12 C13 -1.8(11) . . . . ? Pt1 N11 C12 C13 -173.0(6) . . . . ? N11 C12 C13 C14 0.7(12) . . . . ? C12 C13 C14 C15 0.7(12) . . . . ? C13 C14 C15 C16 -0.9(12) . . . . ? C12 N11 C16 C15 1.5(10) . . . . ? Pt1 N11 C16 C15 172.7(5) . . . . ? C12 N11 C16 Si17 179.0(5) . . . . ? Pt1 N11 C16 Si17 -9.7(7) . . . . ? C14 C15 C16 N11 -0.1(11) . . . . ? C14 C15 C16 Si17 -177.5(6) . . . . ? N11 C16 Si17 C18 76.2(6) . . . . ? C15 C16 Si17 C18 -106.4(7) . . . . ? N11 C16 Si17 C19 -159.7(6) . . . . ? C15 C16 Si17 C19 17.8(8) . . . . ? N11 C16 Si17 C20 -43.2(6) . . . . ? C15 C16 Si17 C20 134.3(6) . . . . ? C18 Si17 C20 N25 -69.5(7) . . . . ? C19 Si17 C20 N25 168.5(6) . . . . ? C16 Si17 C20 N25 52.4(6) . . . . ? C18 Si17 C20 C21 109.2(7) . . . . ? C19 Si17 C20 C21 -12.8(8) . . . . ? C16 Si17 C20 C21 -128.9(7) . . . . ? N25 C20 C21 C22 -1.1(12) . . . . ? Si17 C20 C21 C22 -179.8(6) . . . . ? C20 C21 C22 C23 2.4(13) . . . . ? C21 C22 C23 C24 -3.7(12) . . . . ? C22 C23 C24 N25 4.0(12) . . . . ? C23 C24 N25 C20 -2.6(11) . . . . ? C23 C24 N25 Pt1 179.3(6) . . . . ? C21 C20 N25 C24 1.1(11) . . . . ? Si17 C20 N25 C24 179.9(5) . . . . ? C21 C20 N25 Pt1 179.2(6) . . . . ? Si17 C20 N25 Pt1 -2.1(8) . . . . ? O2 Pt1 N25 C24 23(12) . . . . ? C1 Pt1 N25 C24 -47.3(6) . . . . ? N11 Pt1 N25 C24 133.4(6) . . . . ? O2 Pt1 N25 C20 -155(11) . . . . ? C1 Pt1 N25 C20 134.7(6) . . . . ? N11 Pt1 N25 C20 -44.6(6) . . . . ? Si37 O2 Pt2 C5 18(3) . . . . ? Pt1 O2 Pt2 C5 -178(3) . . . . ? Si37 O2 Pt2 C3 -132.5(3) . . . . ? Pt1 O2 Pt2 C3 31.9(4) . . . . ? Si37 O2 Pt2 C4 138.0(3) . . . . ? Pt1 O2 Pt2 C4 -57.5(4) . . . . ? Si37 O2 Pt2 N45 -42.5(3) . . . . ? Pt1 O2 Pt2 N45 122.0(3) . . . . ? Si37 O2 Pt2 N31 47.7(3) . . . . ? Pt1 O2 Pt2 N31 -147.8(3) . . . . ? Pt1 O2 Pt2 Si37 164.5(5) . . . . ? C5 Pt2 N31 C32 -32.6(7) . . . . ? C3 Pt2 N31 C32 145(5) . . . . ? C4 Pt2 N31 C32 56.3(7) . . . . ? N45 Pt2 N31 C32 -126.7(6) . . . . ? O2 Pt2 N31 C32 149.9(6) . . . . ? Si37 Pt2 N31 C32 177.1(7) . . . . ? C5 Pt2 N31 C36 150.5(5) . . . . ? C3 Pt2 N31 C36 -32(6) . . . . ? C4 Pt2 N31 C36 -120.6(5) . . . . ? N45 Pt2 N31 C36 56.3(5) . . . . ? O2 Pt2 N31 C36 -27.1(5) . . . . ? Si37 Pt2 N31 C36 0.2(4) . . . . ? C36 N31 C32 C33 3.0(12) . . . . ? Pt2 N31 C32 C33 -173.8(6) . . . . ? N31 C32 C33 C34 -1.7(13) . . . . ? C32 C33 C34 C35 -1.1(14) . . . . ? C33 C34 C35 C36 2.7(13) . . . . ? C32 N31 C36 C35 -1.3(10) . . . . ? Pt2 N31 C36 C35 175.7(5) . . . . ? C32 N31 C36 Si37 -177.4(6) . . . . ? Pt2 N31 C36 Si37 -0.3(6) . . . . ? C34 C35 C36 N31 -1.5(11) . . . . ? C34 C35 C36 Si37 173.9(6) . . . . ? Pt1 O2 Si37 C38 13.4(5) . . . . ? Pt2 O2 Si37 C38 179.2(4) . . . . ? Pt1 O2 Si37 C36 139.4(4) . . . . ? Pt2 O2 Si37 C36 -54.9(3) . . . . ? Pt1 O2 Si37 C40 -114.5(4) . . . . ? Pt2 O2 Si37 C40 51.2(3) . . . . ? Pt1 O2 Si37 Pt2 -165.7(5) . . . . ? N31 C36 Si37 O2 39.5(5) . . . . ? C35 C36 Si37 O2 -136.1(7) . . . . ? N31 C36 Si37 C38 168.6(5) . . . . ? C35 C36 Si37 C38 -7.1(8) . . . . ? N31 C36 Si37 C40 -66.8(6) . . . . ? C35 C36 Si37 C40 117.5(7) . . . . ? N31 C36 Si37 Pt2 0.2(4) . . . . ? C35 C36 Si37 Pt2 -175.4(7) . . . . ? C5 Pt2 Si37 O2 -177.6(5) . . . . ? C3 Pt2 Si37 O2 55.5(4) . . . . ? C4 Pt2 Si37 O2 -48.5(4) . . . . ? N45 Pt2 Si37 O2 129.6(3) . . . . ? N31 Pt2 Si37 O2 -122.8(3) . . . . ? C5 Pt2 Si37 C38 179.2(14) . . . . ? C3 Pt2 Si37 C38 52.3(14) . . . . ? C4 Pt2 Si37 C38 -51.7(14) . . . . ? N45 Pt2 Si37 C38 126.4(14) . . . . ? N31 Pt2 Si37 C38 -126.0(14) . . . . ? O2 Pt2 Si37 C38 -3.2(14) . . . . ? C5 Pt2 Si37 C36 -54.9(5) . . . . ? C3 Pt2 Si37 C36 178.2(3) . . . . ? C4 Pt2 Si37 C36 74.2(4) . . . . ? N45 Pt2 Si37 C36 -107.8(3) . . . . ? N31 Pt2 Si37 C36 -0.2(3) . . . . ? O2 Pt2 Si37 C36 122.6(3) . . . . ? C5 Pt2 Si37 C40 55.1(5) . . . . ? C3 Pt2 Si37 C40 -71.8(4) . . . . ? C4 Pt2 Si37 C40 -175.9(4) . . . . ? N45 Pt2 Si37 C40 2.2(3) . . . . ? N31 Pt2 Si37 C40 109.8(3) . . . . ? O2 Pt2 Si37 C40 -127.4(4) . . . . ? O2 Si37 C40 N45 -40.5(6) . . . . ? C38 Si37 C40 N45 -171.4(5) . . . . ? C36 Si37 C40 N45 63.7(6) . . . . ? Pt2 Si37 C40 N45 -3.3(5) . . . . ? O2 Si37 C40 C41 141.3(8) . . . . ? C38 Si37 C40 C41 10.3(9) . . . . ? C36 Si37 C40 C41 -114.5(8) . . . . ? Pt2 Si37 C40 C41 178.4(8) . . . . ? N45 C40 C41 C42 -1.0(13) . . . . ? Si37 C40 C41 C42 177.1(7) . . . . ? C40 C41 C42 C43 0.7(14) . . . . ? C41 C42 C43 C44 0.8(15) . . . . ? C42 C43 C44 N45 -2.0(14) . . . . ? C43 C44 N45 C40 1.7(12) . . . . ? C43 C44 N45 Pt2 178.0(7) . . . . ? C41 C40 N45 C44 -0.2(12) . . . . ? Si37 C40 N45 C44 -178.6(6) . . . . ? C41 C40 N45 Pt2 -176.8(6) . . . . ? Si37 C40 N45 Pt2 4.8(7) . . . . ? C5 Pt2 N45 C44 29.2(7) . . . . ? C3 Pt2 N45 C44 -58.3(7) . . . . ? C4 Pt2 N45 C44 -146(6) . . . . ? N31 Pt2 N45 C44 124.5(6) . . . . ? O2 Pt2 N45 C44 -155.1(6) . . . . ? Si37 Pt2 N45 C44 -179.7(7) . . . . ? C5 Pt2 N45 C40 -154.3(6) . . . . ? C3 Pt2 N45 C40 118.2(6) . . . . ? C4 Pt2 N45 C40 31(6) . . . . ? N31 Pt2 N45 C40 -59.1(5) . . . . ? O2 Pt2 N45 C40 21.4(5) . . . . ? Si37 Pt2 N45 C40 -3.3(5) . . . . ? C61 B51 O52 C53 52.3(9) . . . . ? C81 B51 O52 C53 175.5(6) . . . . ? C71 B51 O52 C53 -74.8(9) . . . . ? B51 O52 C53 C54 -147.5(8) . . . . ? O52 C53 C54 F56 -172.7(8) . . . . ? O52 C53 C54 F55 67.2(11) . . . . ? O52 C53 C54 F57 -52.9(11) . . . . ? O52 B51 C61 C62 62.4(7) . . . . ? C81 B51 C61 C62 -53.8(7) . . . . ? C71 B51 C61 C62 -167.9(4) . . . . ? O52 B51 C61 C66 -114.4(6) . . . . ? C81 B51 C61 C66 129.4(5) . . . . ? C71 B51 C61 C66 15.3(8) . . . . ? C66 C61 C62 F62 -179.8(6) . . . . ? B51 C61 C62 F62 3.3(6) . . . . ? C66 C61 C62 C63 0.0 . . . . ? B51 C61 C62 C63 -176.9(5) . . . . ? F62 C62 C63 F63 0.0(6) . . . . ? C61 C62 C63 F63 -179.7(6) . . . . ? F62 C62 C63 C64 179.8(5) . . . . ? C61 C62 C63 C64 0.0 . . . . ? F63 C63 C64 F64 0.3(6) . . . . ? C62 C63 C64 F64 -179.5(5) . . . . ? F63 C63 C64 C65 179.8(6) . . . . ? C62 C63 C64 C65 0.0 . . . . ? F64 C64 C65 F65 -1.9(6) . . . . ? C63 C64 C65 F65 178.6(5) . . . . ? F64 C64 C65 C66 179.5(5) . . . . ? C63 C64 C65 C66 0.0 . . . . ? F65 C65 C66 F66 -2.0(5) . . . . ? C64 C65 C66 F66 176.6(5) . . . . ? F65 C65 C66 C61 -178.6(5) . . . . ? C64 C65 C66 C61 0.0 . . . . ? C62 C61 C66 F66 -176.4(6) . . . . ? B51 C61 C66 F66 0.2(7) . . . . ? C62 C61 C66 C65 0.0 . . . . ? B51 C61 C66 C65 176.6(6) . . . . ? O52 B51 C71 C72 -1.5(9) . . . . ? C61 B51 C71 C72 -126.2(5) . . . . ? C81 B51 C71 C72 110.6(5) . . . . ? O52 B51 C71 C76 -174.6(5) . . . . ? C61 B51 C71 C76 60.7(7) . . . . ? C81 B51 C71 C76 -62.5(6) . . . . ? C76 C71 C72 F72 177.1(6) . . . . ? B51 C71 C72 F72 4.2(7) . . . . ? C76 C71 C72 C73 0.0 . . . . ? B51 C71 C72 C73 -172.9(6) . . . . ? F72 C72 C73 F73 3.4(6) . . . . ? C71 C72 C73 F73 -179.3(6) . . . . ? F72 C72 C73 C74 -177.3(5) . . . . ? C71 C72 C73 C74 0.0 . . . . ? F73 C73 C74 F74 -1.3(6) . . . . ? C72 C73 C74 F74 179.4(6) . . . . ? F73 C73 C74 C75 179.3(6) . . . . ? C72 C73 C74 C75 0.0 . . . . ? F74 C74 C75 F75 -0.8(6) . . . . ? C73 C74 C75 F75 178.6(6) . . . . ? F74 C74 C75 C76 -179.4(6) . . . . ? C73 C74 C75 C76 0.0 . . . . ? F75 C75 C76 F76 0.4(6) . . . . ? C74 C75 C76 F76 179.0(5) . . . . ? F75 C75 C76 C71 -178.7(6) . . . . ? C74 C75 C76 C71 0.0 . . . . ? C72 C71 C76 F76 -179.0(5) . . . . ? B51 C71 C76 F76 -5.7(6) . . . . ? C72 C71 C76 C75 0.0 . . . . ? B51 C71 C76 C75 173.3(5) . . . . ? O52 B51 C81 C82 52.1(6) . . . . ? C61 B51 C81 C82 169.9(5) . . . . ? C71 B51 C81 C82 -69.2(6) . . . . ? O52 B51 C81 C86 -132.0(5) . . . . ? C61 B51 C81 C86 -14.2(8) . . . . ? C71 B51 C81 C86 106.6(5) . . . . ? C86 C81 C82 F82 -178.9(5) . . . . ? B51 C81 C82 F82 -2.7(6) . . . . ? C86 C81 C82 C83 0.0 . . . . ? B51 C81 C82 C83 176.1(5) . . . . ? F82 C82 C83 F83 -1.0(5) . . . . ? C81 C82 C83 F83 -179.9(5) . . . . ? F82 C82 C83 C84 178.9(5) . . . . ? C81 C82 C83 C84 0.0 . . . . ? F83 C83 C84 F84 1.7(6) . . . . ? C82 C83 C84 F84 -178.2(5) . . . . ? F83 C83 C84 C85 179.9(5) . . . . ? C82 C83 C84 C85 0.0 . . . . ? F84 C84 C85 F85 -2.9(6) . . . . ? C83 C84 C85 F85 179.0(5) . . . . ? F84 C84 C85 C86 178.1(5) . . . . ? C83 C84 C85 C86 0.0 . . . . ? F85 C85 C86 F86 1.8(6) . . . . ? C84 C85 C86 F86 -179.2(5) . . . . ? F85 C85 C86 C81 -179.0(5) . . . . ? C84 C85 C86 C81 0.0 . . . . ? C82 C81 C86 F86 179.2(6) . . . . ? B51 C81 C86 F86 3.5(7) . . . . ? C82 C81 C86 C85 0.0 . . . . ? B51 C81 C86 C85 -175.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.437 _refine_diff_density_min -1.316 _refine_diff_density_rms 0.156 # Attachment 'complex3c.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 762627' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H26 N2 O3 Pt Si' _chemical_formula_sum 'C21 H26 N2 O3 Pt Si' _chemical_formula_weight 577.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si .0817 .0704 '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 'P 21/n' _symmetry_int_tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.305(3) _cell_length_b 10.130(2) _cell_length_c 14.985(3) _cell_angle_alpha 90.00 _cell_angle_beta 99.04(3) _cell_angle_gamma 90.00 _cell_volume 2144.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 20695 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.789 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1128 _exptl_absorpt_coefficient_mu 6.622 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2258 _exptl_absorpt_correction_T_max 0.3236 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type '95mm CCD camera on \k-goniostat' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17323 _diffrn_reflns_av_R_equivalents 0.0421 _diffrn_reflns_av_sigmaI/netI 0.0315 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 27.62 _reflns_number_total 4974 _reflns_number_gt 4369 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL (Bruker, 1997)' _computing_publication_material 'Bruker SHELXTL (Bruker, 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. ; _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^)+(0.0433P)^2^+4.9513P] 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 4974 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0366 _refine_ls_R_factor_gt 0.0298 _refine_ls_wR_factor_ref 0.0824 _refine_ls_wR_factor_gt 0.0732 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _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 Pt1 Pt 0.590991(11) 0.386867(15) 0.749911(10) 0.02065(7) Uani 1 1 d . . . Si1 Si 0.62636(8) 0.18263(11) 0.89283(8) 0.0187(2) Uani 1 1 d . . . N1 N 0.5012(3) 0.3806(3) 0.8548(3) 0.0217(8) Uani 1 1 d . . . C1 C 0.6763(4) 0.3824(5) 0.6521(4) 0.0331(11) Uani 1 1 d . . . H1A H 0.6582 0.4539 0.6087 0.050 Uiso 1 1 calc R . . H1B H 0.6689 0.2974 0.6206 0.050 Uiso 1 1 calc R . . H1C H 0.7424 0.3938 0.6802 0.050 Uiso 1 1 calc R . . C31 C 0.3152(3) 0.8060(5) 0.7850(3) 0.0293(10) Uani 1 1 d . . . H31A H 0.3167 0.8392 0.8445 0.035 Uiso 1 1 calc R . . O2 O 0.4607(2) 0.9879(3) 0.8486(2) 0.0305(7) Uani 1 1 d . . . C110 C 0.5231(3) 0.2844(4) 0.9184(3) 0.0200(8) Uani 1 1 d . . . N2 N 0.7144(2) 0.4066(3) 0.8534(3) 0.0204(7) Uani 1 1 d . . . C36 C 0.3791(3) 0.8535(4) 0.7318(3) 0.0225(8) Uani 1 1 d . . . C25 C 0.7259(3) 0.3075(4) 0.9163(3) 0.0189(8) Uani 1 1 d . . . C24 C 0.8017(3) 0.3106(5) 0.9864(3) 0.0254(9) Uani 1 1 d . . . H24A H 0.8095 0.2421 1.0302 0.030 Uiso 1 1 calc R . . C35 C 0.3769(3) 0.8030(4) 0.6453(3) 0.0276(9) Uani 1 1 d . . . H35A H 0.4201 0.8346 0.6082 0.033 Uiso 1 1 calc R . . C21 C 0.7785(3) 0.5036(4) 0.8578(3) 0.0246(9) Uani 1 1 d . . . H21A H 0.7716 0.5693 0.8119 0.029 Uiso 1 1 calc R . . C33 C 0.2475(3) 0.6610(5) 0.6660(3) 0.0318(10) Uani 1 1 d . . . H33A H 0.2023 0.5958 0.6429 0.038 Uiso 1 1 calc R . . C12 C 0.4726(3) 0.2730(5) 0.9899(3) 0.0266(9) Uani 1 1 d . . . H12A H 0.4891 0.2076 1.0350 0.032 Uiso 1 1 calc R . . C13 C 0.3979(3) 0.3581(5) 0.9945(4) 0.0348(11) Uani 1 1 d . . . H13A H 0.3621 0.3511 1.0426 0.042 Uiso 1 1 calc R . . C32 C 0.2490(3) 0.7102(5) 0.7521(4) 0.0321(10) Uani 1 1 d . . . H32A H 0.2052 0.6788 0.7886 0.039 Uiso 1 1 calc R . . C3 C 0.4749(4) 0.3570(5) 0.6528(3) 0.0346(11) Uani 1 1 d . . . H3A H 0.4695 0.4296 0.6091 0.052 Uiso 1 1 calc R . . H3B H 0.4178 0.3537 0.6813 0.052 Uiso 1 1 calc R . . H3C H 0.4819 0.2733 0.6217 0.052 Uiso 1 1 calc R . . C2 C 0.5753(4) 0.5854(5) 0.7279(4) 0.0333(11) Uani 1 1 d . . . H2A H 0.5636 0.6027 0.6628 0.050 Uiso 1 1 calc R . . H2B H 0.6332 0.6311 0.7552 0.050 Uiso 1 1 calc R . . H2C H 0.5218 0.6176 0.7553 0.050 Uiso 1 1 calc R . . C4 C 0.6528(3) 0.0337(4) 0.9637(3) 0.0251(9) Uani 1 1 d . . . H4A H 0.6473 0.0548 1.0265 0.038 Uiso 1 1 calc R . . H4B H 0.7174 0.0038 0.9605 0.038 Uiso 1 1 calc R . . H4C H 0.6078 -0.0364 0.9417 0.038 Uiso 1 1 calc R . . C23 C 0.8665(3) 0.4142(5) 0.9925(3) 0.0314(10) Uani 1 1 d . . . H23A H 0.9179 0.4179 1.0410 0.038 Uiso 1 1 calc R . . C22 C 0.8551(3) 0.5110(5) 0.9274(3) 0.0286(10) Uani 1 1 d . . . H22A H 0.8989 0.5820 0.9300 0.034 Uiso 1 1 calc R . . C11 C 0.4282(3) 0.4612(5) 0.8599(4) 0.0320(11) Uani 1 1 d . . . H11A H 0.4121 0.5262 0.8143 0.038 Uiso 1 1 calc R . . C34 C 0.3118(4) 0.7068(5) 0.6132(3) 0.0327(11) Uani 1 1 d . . . H34A H 0.3111 0.6717 0.5544 0.039 Uiso 1 1 calc R . . C120 C 0.3759(3) 0.4526(5) 0.9290(4) 0.0387(13) Uani 1 1 d . . . H12B H 0.3249 0.5118 0.9315 0.046 Uiso 1 1 calc R . . O1 O 0.4945(2) 1.0125(3) 0.7093(2) 0.0309(7) Uani 1 1 d . . . C100 C 0.4491(3) 0.9578(4) 0.7688(3) 0.0228(9) Uani 1 1 d . . . O3 O 0.6115(2) 0.1725(3) 0.7834(2) 0.0197(6) Uani 1 1 d . . . H3 H 0.5540 0.1597 0.7635 0.030 Uiso 1 1 calc R . . 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 0.02313(10) 0.01919(10) 0.01862(10) 0.00140(6) 0.00009(7) -0.00183(6) Si1 0.0196(5) 0.0184(5) 0.0185(5) 0.0008(4) 0.0045(4) 0.0000(4) N1 0.0171(17) 0.0234(19) 0.0246(19) -0.0052(14) 0.0031(15) -0.0016(13) C1 0.043(3) 0.037(3) 0.022(2) 0.0034(19) 0.016(2) -0.006(2) C31 0.036(2) 0.026(2) 0.028(2) -0.0039(18) 0.009(2) -0.0016(19) O2 0.0341(17) 0.0352(18) 0.0235(17) -0.0068(14) 0.0080(13) -0.0071(14) C110 0.0183(18) 0.0209(19) 0.021(2) -0.0039(16) 0.0027(15) -0.0033(16) N2 0.0168(16) 0.0238(18) 0.0195(18) -0.0012(14) -0.0007(14) -0.0016(13) C36 0.024(2) 0.019(2) 0.024(2) -0.0013(17) 0.0019(17) 0.0006(17) C25 0.0168(18) 0.020(2) 0.020(2) 0.0022(16) 0.0035(15) 0.0036(15) C24 0.022(2) 0.029(2) 0.024(2) 0.0017(18) 0.0013(17) 0.0005(17) C35 0.032(2) 0.027(2) 0.023(2) 0.0007(18) 0.0051(18) -0.0018(19) C21 0.023(2) 0.024(2) 0.027(2) -0.0018(18) 0.0059(17) -0.0055(17) C33 0.030(2) 0.026(2) 0.038(3) -0.003(2) 0.001(2) -0.007(2) C12 0.025(2) 0.031(2) 0.025(2) -0.0084(19) 0.0081(18) -0.0050(18) C13 0.024(2) 0.042(3) 0.041(3) -0.015(2) 0.010(2) -0.005(2) C32 0.029(2) 0.030(2) 0.038(3) 0.002(2) 0.008(2) -0.0072(19) C3 0.030(2) 0.041(3) 0.026(2) 0.002(2) -0.015(2) -0.004(2) C2 0.046(3) 0.016(2) 0.036(3) 0.009(2) -0.001(2) 0.0014(19) C4 0.024(2) 0.026(2) 0.025(2) 0.0046(18) 0.0047(17) 0.0028(17) C23 0.022(2) 0.038(3) 0.032(3) -0.003(2) -0.0005(19) -0.004(2) C22 0.022(2) 0.033(2) 0.032(3) -0.002(2) 0.0051(18) -0.0061(18) C11 0.025(2) 0.025(2) 0.044(3) -0.006(2) -0.001(2) 0.0032(18) C34 0.040(3) 0.032(2) 0.025(2) -0.0065(19) 0.001(2) -0.005(2) C120 0.024(2) 0.034(3) 0.060(4) -0.021(3) 0.010(2) 0.005(2) O1 0.0375(18) 0.0340(18) 0.0219(16) -0.0026(14) 0.0073(14) -0.0127(15) C100 0.020(2) 0.024(2) 0.024(2) -0.0019(17) 0.0030(16) 0.0025(17) O3 0.0214(14) 0.0164(14) 0.0217(15) -0.0009(12) 0.0048(11) -0.0024(11) _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 C2 2.045(4) . ? Pt1 C1 2.050(5) . ? Pt1 C3 2.051(5) . ? Pt1 N2 2.168(4) . ? Pt1 N1 2.181(4) . ? Pt1 O3 2.237(3) . ? Pt1 Si1 2.9635(12) . ? Si1 O3 1.623(3) . ? Si1 C4 1.850(4) . ? Si1 C110 1.889(4) . ? Si1 C25 1.895(4) . ? N1 C11 1.337(6) . ? N1 C110 1.364(6) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C31 C32 1.390(7) . ? C31 C36 1.391(6) . ? C31 H31A 0.9500 . ? O2 C100 1.219(5) . ? C110 C12 1.388(6) . ? N2 C21 1.340(5) . ? N2 C25 1.368(5) . ? C36 C35 1.389(6) . ? C36 C100 1.500(6) . ? C25 C24 1.387(6) . ? C24 C23 1.393(7) . ? C24 H24A 0.9500 . ? C35 C34 1.380(6) . ? C35 H35A 0.9500 . ? C21 C22 1.391(6) . ? C21 H21A 0.9500 . ? C33 C32 1.380(7) . ? C33 C34 1.383(7) . ? C33 H33A 0.9500 . ? C12 C13 1.383(7) . ? C12 H12A 0.9500 . ? C13 C120 1.372(8) . ? C13 H13A 0.9500 . ? C32 H32A 0.9500 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C23 C22 1.374(7) . ? C23 H23A 0.9500 . ? C22 H22A 0.9500 . ? C11 C120 1.373(7) . ? C11 H11A 0.9500 . ? C34 H34A 0.9500 . ? C120 H12B 0.9500 . ? O1 C100 1.307(5) . ? O3 H3 0.8400 . ? 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 C2 Pt1 C1 88.2(2) . . ? C2 Pt1 C3 88.6(2) . . ? C1 Pt1 C3 89.8(2) . . ? C2 Pt1 N2 94.64(18) . . ? C1 Pt1 N2 90.28(19) . . ? C3 Pt1 N2 176.78(17) . . ? C2 Pt1 N1 94.75(18) . . ? C1 Pt1 N1 177.02(17) . . ? C3 Pt1 N1 90.22(19) . . ? N2 Pt1 N1 89.56(14) . . ? C2 Pt1 O3 176.27(17) . . ? C1 Pt1 O3 93.85(15) . . ? C3 Pt1 O3 94.52(17) . . ? N2 Pt1 O3 82.27(12) . . ? N1 Pt1 O3 83.18(11) . . ? C2 Pt1 Si1 143.61(16) . . ? C1 Pt1 Si1 116.63(15) . . ? C3 Pt1 Si1 115.89(15) . . ? N2 Pt1 Si1 61.30(10) . . ? N1 Pt1 Si1 60.78(10) . . ? O3 Pt1 Si1 32.74(8) . . ? O3 Si1 C4 120.75(19) . . ? O3 Si1 C110 104.87(17) . . ? C4 Si1 C110 115.1(2) . . ? O3 Si1 C25 101.81(17) . . ? C4 Si1 C25 110.98(19) . . ? C110 Si1 C25 100.75(18) . . ? O3 Si1 Pt1 48.21(10) . . ? C4 Si1 Pt1 168.73(15) . . ? C110 Si1 Pt1 73.47(13) . . ? C25 Si1 Pt1 72.90(13) . . ? C11 N1 C110 119.5(4) . . ? C11 N1 Pt1 125.2(3) . . ? C110 N1 Pt1 115.3(3) . . ? Pt1 C1 H1A 109.5 . . ? Pt1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Pt1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C32 C31 C36 120.7(4) . . ? C32 C31 H31A 119.7 . . ? C36 C31 H31A 119.7 . . ? N1 C110 C12 120.5(4) . . ? N1 C110 Si1 110.4(3) . . ? C12 C110 Si1 129.0(3) . . ? C21 N2 C25 119.9(4) . . ? C21 N2 Pt1 125.2(3) . . ? C25 N2 Pt1 114.9(3) . . ? C35 C36 C31 119.1(4) . . ? C35 C36 C100 121.4(4) . . ? C31 C36 C100 119.5(4) . . ? N2 C25 C24 120.0(4) . . ? N2 C25 Si1 110.9(3) . . ? C24 C25 Si1 129.1(3) . . ? C25 C24 C23 120.0(4) . . ? C25 C24 H24A 120.0 . . ? C23 C24 H24A 120.0 . . ? C34 C35 C36 120.0(4) . . ? C34 C35 H35A 120.0 . . ? C36 C35 H35A 120.0 . . ? N2 C21 C22 121.9(4) . . ? N2 C21 H21A 119.1 . . ? C22 C21 H21A 119.1 . . ? C32 C33 C34 119.9(4) . . ? C32 C33 H33A 120.0 . . ? C34 C33 H33A 120.0 . . ? C13 C12 C110 119.2(5) . . ? C13 C12 H12A 120.4 . . ? C110 C12 H12A 120.4 . . ? C120 C13 C12 119.4(5) . . ? C120 C13 H13A 120.3 . . ? C12 C13 H13A 120.3 . . ? C33 C32 C31 119.6(5) . . ? C33 C32 H32A 120.2 . . ? C31 C32 H32A 120.2 . . ? Pt1 C3 H3A 109.5 . . ? Pt1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Pt1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Pt1 C2 H2A 109.5 . . ? Pt1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Pt1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Si1 C4 H4A 109.5 . . ? Si1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C22 C23 C24 119.2(4) . . ? C22 C23 H23A 120.4 . . ? C24 C23 H23A 120.4 . . ? C23 C22 C21 119.0(4) . . ? C23 C22 H22A 120.5 . . ? C21 C22 H22A 120.5 . . ? N1 C11 C120 121.8(5) . . ? N1 C11 H11A 119.1 . . ? C120 C11 H11A 119.1 . . ? C35 C34 C33 120.7(5) . . ? C35 C34 H34A 119.6 . . ? C33 C34 H34A 119.6 . . ? C13 C120 C11 119.6(4) . . ? C13 C120 H12B 120.2 . . ? C11 C120 H12B 120.2 . . ? O2 C100 O1 123.8(4) . . ? O2 C100 C36 121.3(4) . . ? O1 C100 C36 114.9(4) . . ? Si1 O3 Pt1 99.05(14) . . ? Si1 O3 H3 109.5 . . ? Pt1 O3 H3 89.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Pt1 Si1 O3 -178.6(3) . . . . ? C1 Pt1 Si1 O3 -50.2(2) . . . . ? C3 Pt1 Si1 O3 53.6(2) . . . . ? N2 Pt1 Si1 O3 -124.59(18) . . . . ? N1 Pt1 Si1 O3 128.18(17) . . . . ? C2 Pt1 Si1 C4 -166.3(8) . . . . ? C1 Pt1 Si1 C4 -37.8(8) . . . . ? C3 Pt1 Si1 C4 66.0(8) . . . . ? N2 Pt1 Si1 C4 -112.3(8) . . . . ? N1 Pt1 Si1 C4 140.5(8) . . . . ? O3 Pt1 Si1 C4 12.3(7) . . . . ? C2 Pt1 Si1 C110 52.7(3) . . . . ? C1 Pt1 Si1 C110 -178.8(2) . . . . ? C3 Pt1 Si1 C110 -75.0(2) . . . . ? N2 Pt1 Si1 C110 106.77(17) . . . . ? N1 Pt1 Si1 C110 -0.46(17) . . . . ? O3 Pt1 Si1 C110 -128.64(19) . . . . ? C2 Pt1 Si1 C25 -54.4(3) . . . . ? C1 Pt1 Si1 C25 74.0(2) . . . . ? C3 Pt1 Si1 C25 177.8(2) . . . . ? N2 Pt1 Si1 C25 -0.39(17) . . . . ? N1 Pt1 Si1 C25 -107.62(17) . . . . ? O3 Pt1 Si1 C25 124.20(19) . . . . ? C2 Pt1 N1 C11 29.9(4) . . . . ? C1 Pt1 N1 C11 -149(3) . . . . ? C3 Pt1 N1 C11 -58.7(4) . . . . ? N2 Pt1 N1 C11 124.5(4) . . . . ? O3 Pt1 N1 C11 -153.3(4) . . . . ? Si1 Pt1 N1 C11 -178.6(4) . . . . ? C2 Pt1 N1 C110 -150.8(3) . . . . ? C1 Pt1 N1 C110 31(3) . . . . ? C3 Pt1 N1 C110 120.6(3) . . . . ? N2 Pt1 N1 C110 -56.2(3) . . . . ? O3 Pt1 N1 C110 26.0(3) . . . . ? Si1 Pt1 N1 C110 0.7(2) . . . . ? C11 N1 C110 C12 -2.4(6) . . . . ? Pt1 N1 C110 C12 178.2(3) . . . . ? C11 N1 C110 Si1 178.3(3) . . . . ? Pt1 N1 C110 Si1 -1.0(4) . . . . ? O3 Si1 C110 N1 -36.4(3) . . . . ? C4 Si1 C110 N1 -171.5(3) . . . . ? C25 Si1 C110 N1 69.1(3) . . . . ? Pt1 Si1 C110 N1 0.7(2) . . . . ? O3 Si1 C110 C12 144.5(4) . . . . ? C4 Si1 C110 C12 9.4(5) . . . . ? C25 Si1 C110 C12 -110.1(4) . . . . ? Pt1 Si1 C110 C12 -178.4(4) . . . . ? C2 Pt1 N2 C21 -30.2(4) . . . . ? C1 Pt1 N2 C21 58.1(4) . . . . ? C3 Pt1 N2 C21 149(3) . . . . ? N1 Pt1 N2 C21 -124.9(4) . . . . ? O3 Pt1 N2 C21 151.9(4) . . . . ? Si1 Pt1 N2 C21 178.6(4) . . . . ? C2 Pt1 N2 C25 151.8(3) . . . . ? C1 Pt1 N2 C25 -120.0(3) . . . . ? C3 Pt1 N2 C25 -29(3) . . . . ? N1 Pt1 N2 C25 57.0(3) . . . . ? O3 Pt1 N2 C25 -26.1(3) . . . . ? Si1 Pt1 N2 C25 0.6(2) . . . . ? C32 C31 C36 C35 -0.7(7) . . . . ? C32 C31 C36 C100 179.4(4) . . . . ? C21 N2 C25 C24 2.6(6) . . . . ? Pt1 N2 C25 C24 -179.2(3) . . . . ? C21 N2 C25 Si1 -179.0(3) . . . . ? Pt1 N2 C25 Si1 -0.8(4) . . . . ? O3 Si1 C25 N2 39.6(3) . . . . ? C4 Si1 C25 N2 169.4(3) . . . . ? C110 Si1 C25 N2 -68.2(3) . . . . ? Pt1 Si1 C25 N2 0.6(3) . . . . ? O3 Si1 C25 C24 -142.2(4) . . . . ? C4 Si1 C25 C24 -12.4(5) . . . . ? C110 Si1 C25 C24 109.9(4) . . . . ? Pt1 Si1 C25 C24 178.8(4) . . . . ? N2 C25 C24 C23 -0.4(6) . . . . ? Si1 C25 C24 C23 -178.4(4) . . . . ? C31 C36 C35 C34 0.0(7) . . . . ? C100 C36 C35 C34 179.8(4) . . . . ? C25 N2 C21 C22 -3.3(6) . . . . ? Pt1 N2 C21 C22 178.7(3) . . . . ? N1 C110 C12 C13 1.8(6) . . . . ? Si1 C110 C12 C13 -179.1(3) . . . . ? C110 C12 C13 C120 -0.7(7) . . . . ? C34 C33 C32 C31 0.2(8) . . . . ? C36 C31 C32 C33 0.6(7) . . . . ? C25 C24 C23 C22 -1.3(7) . . . . ? C24 C23 C22 C21 0.7(7) . . . . ? N2 C21 C22 C23 1.6(7) . . . . ? C110 N1 C11 C120 1.9(7) . . . . ? Pt1 N1 C11 C120 -178.8(3) . . . . ? C36 C35 C34 C33 0.9(7) . . . . ? C32 C33 C34 C35 -1.0(8) . . . . ? C12 C13 C120 C11 0.1(7) . . . . ? N1 C11 C120 C13 -0.7(7) . . . . ? C35 C36 C100 O2 -168.8(4) . . . . ? C31 C36 C100 O2 11.0(7) . . . . ? C35 C36 C100 O1 11.7(6) . . . . ? C31 C36 C100 O1 -168.5(4) . . . . ? C4 Si1 O3 Pt1 -177.22(17) . . . . ? C110 Si1 O3 Pt1 50.78(17) . . . . ? C25 Si1 O3 Pt1 -53.86(16) . . . . ? C2 Pt1 O3 Si1 13(3) . . . . ? C1 Pt1 O3 Si1 136.5(2) . . . . ? C3 Pt1 O3 Si1 -133.4(2) . . . . ? N2 Pt1 O3 Si1 46.78(15) . . . . ? N1 Pt1 O3 Si1 -43.71(15) . . . . ? _diffrn_measured_fraction_theta_max .995 _diffrn_reflns_theta_full 27.62 _diffrn_measured_fraction_theta_full .995 _refine_diff_density_max 1.157 _refine_diff_density_min -1.594 _refine_diff_density_rms .159 # Attachment 'complex4.cif' data_4 _database_code_depnum_ccdc_archive 'CCDC 762628' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H20 I2 N2 Pt Si' _chemical_formula_sum 'C14 H20 I2 N2 Pt Si' _chemical_formula_weight 693.30 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' N N 0.0061 0.0033 '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' I I -0.4742 1.8119 '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 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.3692(3) _cell_length_b 13.7960(5) _cell_length_c 14.4724(5) _cell_angle_alpha 90.00 _cell_angle_beta 100.964(2) _cell_angle_gamma 90.00 _cell_volume 1836.52(11) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 16516 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.507 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 11.061 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1898 _exptl_absorpt_correction_T_max 0.6078 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _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 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19077 _diffrn_reflns_av_R_equivalents 0.073 _diffrn_reflns_av_sigmaI/netI 0.0457 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 27.48 _reflns_number_total 4189 _reflns_number_gt 3536 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 2001)' _computing_publication_material SHELXTL/PC _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^)+(0.0969P)^2^+0.2846P] 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 SHELXL _refine_ls_extinction_coef 0.0018(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4189 _refine_ls_number_parameters 186 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0594 _refine_ls_R_factor_gt 0.0507 _refine_ls_wR_factor_ref 0.1429 _refine_ls_wR_factor_gt 0.1369 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _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 0.47962(3) 0.77896(2) 0.75425(2) 0.02460(15) Uani 1 1 d . . . I2 I 0.36240(6) 0.61462(4) 0.79356(4) 0.03261(18) Uani 1 1 d . . . I3 I 0.60645(6) 0.93984(4) 0.71013(4) 0.03551(18) Uani 1 1 d . . . C1 C 0.5021(11) 0.7167(6) 0.6270(6) 0.035(2) Uani 1 1 d . . . H1A H 0.5693 0.7557 0.5981 0.052 Uiso 1 1 calc R . . H1B H 0.4071 0.7143 0.5848 0.052 Uiso 1 1 calc R . . H1C H 0.5407 0.6508 0.6382 0.052 Uiso 1 1 calc R . . C2 C 0.6807(9) 0.7174(6) 0.8078(7) 0.034(2) Uani 1 1 d . . . H2A H 0.6887 0.6548 0.7772 0.051 Uiso 1 1 calc R . . H2B H 0.6902 0.7077 0.8758 0.051 Uiso 1 1 calc R . . H2C H 0.7580 0.7607 0.7958 0.051 Uiso 1 1 calc R . . N11 N 0.4661(7) 0.8380(4) 0.8942(4) 0.0243(13) Uani 1 1 d . . . C12 C 0.5904(9) 0.8677(6) 0.9470(6) 0.0300(17) Uani 1 1 d . . . H12A H 0.6728 0.8740 0.9181 0.036 Uiso 1 1 calc R . . C13 C 0.6067(10) 0.8900(5) 1.0422(6) 0.035(2) Uani 1 1 d . . . H13A H 0.6988 0.9080 1.0777 0.042 Uiso 1 1 calc R . . C14 C 0.4859(10) 0.8853(6) 1.0839(6) 0.0339(19) Uani 1 1 d . . . H14A H 0.4922 0.8997 1.1487 0.041 Uiso 1 1 calc R . . C15 C 0.3550(9) 0.8587(6) 1.0274(5) 0.0283(17) Uani 1 1 d . . . H15A H 0.2697 0.8556 1.0538 0.034 Uiso 1 1 calc R . . C16 C 0.3465(9) 0.8362(5) 0.9310(5) 0.0249(15) Uani 1 1 d . . . Si17 Si 0.1545(2) 0.81273(16) 0.86252(15) 0.0250(5) Uani 1 1 d . . . C18 C 0.0436(9) 0.9153(6) 0.8968(6) 0.0336(18) Uani 1 1 d . . . H18A H -0.0572 0.9092 0.8632 0.050 Uiso 1 1 calc R . . H18B H 0.0839 0.9771 0.8804 0.050 Uiso 1 1 calc R . . H18C H 0.0462 0.9131 0.9648 0.050 Uiso 1 1 calc R . . C19 C 0.0693(10) 0.6982(6) 0.8943(6) 0.0343(19) Uani 1 1 d . . . H19A H 0.1347 0.6665 0.9464 0.051 Uiso 1 1 calc R . . H19B H 0.0516 0.6548 0.8397 0.051 Uiso 1 1 calc R . . H19C H -0.0232 0.7132 0.9134 0.051 Uiso 1 1 calc R . . C20 C 0.1453(8) 0.8327(5) 0.7311(5) 0.0225(15) Uani 1 1 d . . . C21 C 0.0065(9) 0.8501(6) 0.6783(6) 0.0301(17) Uani 1 1 d . . . H21A H -0.0765 0.8444 0.7068 0.036 Uiso 1 1 calc R . . C22 C -0.0097(10) 0.8757(6) 0.5842(6) 0.037(2) Uani 1 1 d . . . H22A H -0.1038 0.8851 0.5471 0.045 Uiso 1 1 calc R . . C23 C 0.1122(9) 0.8872(6) 0.5455(6) 0.0334(19) Uani 1 1 d . . . H23A H 0.1049 0.9087 0.4824 0.040 Uiso 1 1 calc R . . C24 C 0.2465(9) 0.8664(6) 0.6014(6) 0.0332(18) Uani 1 1 d . . . H24A H 0.3308 0.8734 0.5744 0.040 Uiso 1 1 calc R . . N25 N 0.2635(7) 0.8378(5) 0.6896(4) 0.0253(13) 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 Pt 0.0239(2) 0.0271(2) 0.0233(2) 0.00128(11) 0.00587(13) 0.00345(11) I2 0.0403(3) 0.0284(3) 0.0280(3) 0.0004(2) 0.0035(2) 0.0010(2) I3 0.0324(3) 0.0342(3) 0.0426(4) 0.0062(2) 0.0138(3) 0.0002(2) C1 0.048(6) 0.039(5) 0.021(4) -0.003(3) 0.016(4) 0.013(4) C2 0.021(4) 0.035(5) 0.042(5) 0.007(4) -0.001(4) 0.013(3) N11 0.024(3) 0.026(3) 0.022(3) -0.003(3) 0.002(3) 0.005(3) C12 0.024(4) 0.028(4) 0.037(4) -0.001(4) 0.004(3) -0.004(3) C13 0.040(5) 0.026(4) 0.031(4) -0.002(3) -0.013(4) -0.002(3) C14 0.048(5) 0.028(4) 0.022(4) 0.000(3) -0.005(4) 0.002(4) C15 0.036(4) 0.029(4) 0.023(4) -0.003(3) 0.012(3) -0.002(3) C16 0.034(4) 0.021(3) 0.019(3) 0.004(3) 0.003(3) -0.003(3) Si17 0.0226(10) 0.0284(11) 0.0244(11) -0.0015(9) 0.0058(8) -0.0020(9) C18 0.029(4) 0.041(5) 0.034(4) 0.001(4) 0.015(4) 0.002(4) C19 0.040(5) 0.031(4) 0.033(5) 0.002(4) 0.008(4) -0.002(4) C20 0.026(4) 0.017(3) 0.022(4) -0.007(3) 0.001(3) -0.002(3) C21 0.028(4) 0.033(4) 0.031(4) 0.002(3) 0.010(3) 0.001(3) C22 0.038(5) 0.027(4) 0.038(5) -0.013(4) -0.014(4) 0.003(4) C23 0.037(5) 0.035(5) 0.025(4) -0.003(3) -0.002(3) 0.007(4) C24 0.027(4) 0.041(5) 0.031(4) 0.004(4) 0.005(3) 0.000(4) N25 0.026(3) 0.028(3) 0.022(3) 0.005(3) 0.004(3) 0.004(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 C2 2.077(8) . ? Pt C1 2.079(8) . ? Pt N11 2.210(6) . ? Pt N25 2.217(6) . ? Pt I2 2.6283(6) . ? Pt I3 2.6523(6) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? N11 C16 1.329(10) . ? N11 C12 1.330(10) . ? C12 C13 1.391(12) . ? C12 H12A 0.9500 . ? C13 C14 1.382(13) . ? C13 H13A 0.9500 . ? C14 C15 1.387(12) . ? C14 H14A 0.9500 . ? C15 C16 1.417(10) . ? C15 H15A 0.9500 . ? C16 Si17 1.909(8) . ? Si17 C19 1.867(9) . ? Si17 C18 1.877(8) . ? Si17 C20 1.908(8) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 N25 1.358(9) . ? C20 C21 1.398(10) . ? C21 C22 1.386(12) . ? C21 H21A 0.9500 . ? C22 C23 1.373(13) . ? C22 H22A 0.9500 . ? C23 C24 1.390(11) . ? C23 H23A 0.9500 . ? C24 N25 1.317(10) . ? C24 H24A 0.9500 . ? 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 C2 Pt C1 85.7(4) . . ? C2 Pt N11 90.8(3) . . ? C1 Pt N11 176.2(3) . . ? C2 Pt N25 176.3(3) . . ? C1 Pt N25 90.9(3) . . ? N11 Pt N25 92.6(2) . . ? C2 Pt I2 87.3(2) . . ? C1 Pt I2 87.3(3) . . ? N11 Pt I2 91.18(17) . . ? N25 Pt I2 91.21(17) . . ? C2 Pt I3 90.9(2) . . ? C1 Pt I3 90.4(3) . . ? N11 Pt I3 91.06(17) . . ? N25 Pt I3 90.42(17) . . ? I2 Pt I3 177.16(2) . . ? Pt C1 H1A 109.5 . . ? Pt C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Pt C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Pt C2 H2A 109.5 . . ? Pt C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Pt C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C16 N11 C12 119.3(7) . . ? C16 N11 Pt 124.0(5) . . ? C12 N11 Pt 116.3(5) . . ? N11 C12 C13 123.8(8) . . ? N11 C12 H12A 118.1 . . ? C13 C12 H12A 118.1 . . ? C14 C13 C12 118.5(8) . . ? C14 C13 H13A 120.8 . . ? C12 C13 H13A 120.8 . . ? C13 C14 C15 117.5(8) . . ? C13 C14 H14A 121.3 . . ? C15 C14 H14A 121.3 . . ? C14 C15 C16 121.0(8) . . ? C14 C15 H15A 119.5 . . ? C16 C15 H15A 119.5 . . ? N11 C16 C15 119.7(7) . . ? N11 C16 Si17 125.3(5) . . ? C15 C16 Si17 114.8(6) . . ? C19 Si17 C18 106.8(4) . . ? C19 Si17 C20 115.3(4) . . ? C18 Si17 C20 103.4(4) . . ? C19 Si17 C16 114.9(4) . . ? C18 Si17 C16 104.4(4) . . ? C20 Si17 C16 110.7(3) . . ? Si17 C18 H18A 109.5 . . ? Si17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si17 C19 H19A 109.5 . . ? Si17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N25 C20 C21 120.1(7) . . ? N25 C20 Si17 124.2(5) . . ? C21 C20 Si17 115.5(6) . . ? C22 C21 C20 119.8(8) . . ? C22 C21 H21A 120.1 . . ? C20 C21 H21A 120.1 . . ? C23 C22 C21 119.1(8) . . ? C23 C22 H22A 120.5 . . ? C21 C22 H22A 120.5 . . ? C22 C23 C24 118.0(8) . . ? C22 C23 H23A 121.0 . . ? C24 C23 H23A 121.0 . . ? N25 C24 C23 123.7(8) . . ? N25 C24 H24A 118.1 . . ? C23 C24 H24A 118.1 . . ? C24 N25 C20 119.0(7) . . ? C24 N25 Pt 116.8(5) . . ? C20 N25 Pt 123.4(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Pt N11 C16 -137.2(6) . . . . ? C1 Pt N11 C16 -116(5) . . . . ? N25 Pt N11 C16 41.4(6) . . . . ? I2 Pt N11 C16 -49.9(6) . . . . ? I3 Pt N11 C16 131.9(6) . . . . ? C2 Pt N11 C12 35.7(6) . . . . ? C1 Pt N11 C12 57(5) . . . . ? N25 Pt N11 C12 -145.7(6) . . . . ? I2 Pt N11 C12 123.0(5) . . . . ? I3 Pt N11 C12 -55.3(5) . . . . ? C16 N11 C12 C13 5.4(12) . . . . ? Pt N11 C12 C13 -167.8(6) . . . . ? N11 C12 C13 C14 -2.9(12) . . . . ? C12 C13 C14 C15 -0.2(12) . . . . ? C13 C14 C15 C16 0.8(12) . . . . ? C12 N11 C16 C15 -4.6(11) . . . . ? Pt N11 C16 C15 168.1(5) . . . . ? C12 N11 C16 Si17 171.2(6) . . . . ? Pt N11 C16 Si17 -16.1(9) . . . . ? C14 C15 C16 N11 1.6(12) . . . . ? C14 C15 C16 Si17 -174.6(6) . . . . ? N11 C16 Si17 C19 114.3(7) . . . . ? C15 C16 Si17 C19 -69.7(7) . . . . ? N11 C16 Si17 C18 -129.1(7) . . . . ? C15 C16 Si17 C18 46.9(6) . . . . ? N11 C16 Si17 C20 -18.4(7) . . . . ? C15 C16 Si17 C20 157.6(5) . . . . ? C19 Si17 C20 N25 -116.6(6) . . . . ? C18 Si17 C20 N25 127.2(6) . . . . ? C16 Si17 C20 N25 15.9(7) . . . . ? C19 Si17 C20 C21 68.3(7) . . . . ? C18 Si17 C20 C21 -47.9(7) . . . . ? C16 Si17 C20 C21 -159.2(6) . . . . ? N25 C20 C21 C22 -2.2(11) . . . . ? Si17 C20 C21 C22 173.1(6) . . . . ? C20 C21 C22 C23 -2.5(12) . . . . ? C21 C22 C23 C24 4.0(12) . . . . ? C22 C23 C24 N25 -1.0(13) . . . . ? C23 C24 N25 C20 -3.7(12) . . . . ? C23 C24 N25 Pt 167.1(7) . . . . ? C21 C20 N25 C24 5.2(11) . . . . ? Si17 C20 N25 C24 -169.7(6) . . . . ? C21 C20 N25 Pt -165.0(5) . . . . ? Si17 C20 N25 Pt 20.2(8) . . . . ? C2 Pt N25 C24 -56(5) . . . . ? C1 Pt N25 C24 -35.3(6) . . . . ? N11 Pt N25 C24 146.1(6) . . . . ? I2 Pt N25 C24 -122.6(6) . . . . ? I3 Pt N25 C24 55.1(6) . . . . ? C2 Pt N25 C20 114(5) . . . . ? C1 Pt N25 C20 135.0(6) . . . . ? N11 Pt N25 C20 -43.5(6) . . . . ? I2 Pt N25 C20 47.8(6) . . . . ? I3 Pt N25 C20 -134.6(6) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 3.239 _refine_diff_density_min -2.436 _refine_diff_density_rms 0.328