# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name R.Puddephatt R.H.W.Au M.C.Jennings _publ_contact_author_name 'R Puddephatt' _publ_contact_author_email PUDD@UWO.CA # Attachment 'complex_3.cif' data_complex_3 _database_code_depnum_ccdc_archive 'CCDC 716679' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C32 H46 Br N3 O Pt' _chemical_formula_sum 'C32 H46 Br N3 O Pt' _chemical_melting_point ? _exptl_crystal_description shoebox _exptl_crystal_colour colourless _diffrn_ambient_temperature 150(2) _chemical_formula_weight 763.72 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' O O 0.0106 0.0060 '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' 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/c' _symmetry_int_tables_number 14 _chemical_absolute_configuration ? _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.9830(8) _cell_length_b 14.4635(5) _cell_length_c 10.5574(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.691(2) _cell_angle_gamma 90.00 _cell_volume 3200.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 39603 _cell_measurement_theta_min 1.70 _cell_measurement_theta_max 25.03 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.585 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520 _exptl_absorpt_coefficient_mu 5.660 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1971 _exptl_absorpt_correction_T_max 0.4839 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_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 23321 _diffrn_reflns_av_R_equivalents 0.107 _diffrn_reflns_av_sigmaI/netI 0.0905 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 25.03 _reflns_number_total 5616 _reflns_number_gt 4035 _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^)+(0.0769P)^2^+40.7204P] 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 5616 _refine_ls_number_parameters 343 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0959 _refine_ls_R_factor_gt 0.0618 _refine_ls_wR_factor_ref 0.1810 _refine_ls_wR_factor_gt 0.1626 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _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 0.24886(2) 0.11850(3) 0.15589(5) 0.03094(19) Uani 1 1 d . . . Br Br 0.33690(6) 0.08913(9) 0.33052(13) 0.0421(3) Uani 1 1 d . . . C1 C 0.1822(6) 0.1137(9) 0.2879(12) 0.040(3) Uani 1 1 d . . . H1A H 0.1398 0.1234 0.2469 0.060 Uiso 1 1 calc R . . H1B H 0.1908 0.1622 0.3512 0.060 Uiso 1 1 calc R . . H1C H 0.1836 0.0531 0.3295 0.060 Uiso 1 1 calc R . . C2 C 0.2493(7) 0.2588(9) 0.1845(15) 0.049(4) Uani 1 1 d . . . H2A H 0.2178 0.2879 0.1257 0.074 Uiso 1 1 calc R . . H2B H 0.2918 0.2834 0.1696 0.074 Uiso 1 1 calc R . . H2C H 0.2385 0.2721 0.2719 0.074 Uiso 1 1 calc R . . N11 N 0.3213(4) 0.1125(6) 0.0205(9) 0.031(2) Uani 1 1 d . . . C12 C 0.3529(6) 0.1852(9) -0.0281(12) 0.039(3) Uani 1 1 d . . . H12A H 0.3411 0.2458 -0.0036 0.047 Uiso 1 1 calc R . . C13 C 0.4001(6) 0.1762(9) -0.1090(13) 0.042(3) Uani 1 1 d . . . H13A H 0.4201 0.2298 -0.1406 0.050 Uiso 1 1 calc R . . C14 C 0.4197(5) 0.0898(9) -0.1468(12) 0.034(3) Uani 1 1 d . . . C15 C 0.3880(5) 0.0142(9) -0.0978(11) 0.034(3) Uani 1 1 d . . . H15A H 0.3997 -0.0466 -0.1215 0.040 Uiso 1 1 calc R . . C16 C 0.3393(5) 0.0268(7) -0.0147(11) 0.026(3) Uani 1 1 d . . . C17 C 0.3036(5) -0.0505(8) 0.0384(11) 0.027(3) Uani 1 1 d . . . C18 C 0.3144(6) -0.1436(9) 0.0090(12) 0.035(3) Uani 1 1 d . . . H18A H 0.3485 -0.1592 -0.0431 0.042 Uiso 1 1 calc R . . C19 C 0.2769(5) -0.2122(8) 0.0534(11) 0.029(3) Uani 1 1 d . . . C20 C 0.2271(5) -0.1861(9) 0.1280(11) 0.033(3) Uani 1 1 d . . . H20A H 0.1990 -0.2314 0.1590 0.039 Uiso 1 1 calc R . . C21 C 0.2188(5) -0.0936(8) 0.1567(11) 0.028(3) Uani 1 1 d . . . H21A H 0.1853 -0.0767 0.2096 0.034 Uiso 1 1 calc R . . N22 N 0.2562(4) -0.0271(7) 0.1128(9) 0.029(2) Uani 1 1 d . . . C23 C 0.4740(6) 0.0795(9) -0.2397(13) 0.039(3) Uani 1 1 d . . . C24 C 0.4553(8) 0.1282(14) -0.3644(14) 0.075(6) Uani 1 1 d . . . H24A H 0.4168 0.0995 -0.4027 0.113 Uiso 1 1 calc R . . H24B H 0.4902 0.1227 -0.4225 0.113 Uiso 1 1 calc R . . H24C H 0.4471 0.1937 -0.3479 0.113 Uiso 1 1 calc R . . C25 C 0.4888(8) -0.0226(12) -0.2652(18) 0.073(5) Uani 1 1 d . . . H25A H 0.5006 -0.0536 -0.1849 0.110 Uiso 1 1 calc R . . H25B H 0.5241 -0.0269 -0.3222 0.110 Uiso 1 1 calc R . . H25C H 0.4509 -0.0526 -0.3045 0.110 Uiso 1 1 calc R . . C26 C 0.5341(6) 0.1239(12) -0.1803(14) 0.057(4) Uani 1 1 d . . . H26A H 0.5459 0.0928 -0.1000 0.085 Uiso 1 1 calc R . . H26B H 0.5261 0.1895 -0.1644 0.085 Uiso 1 1 calc R . . H26C H 0.5690 0.1177 -0.2382 0.085 Uiso 1 1 calc R . . C27 C 0.2890(6) -0.3147(8) 0.0287(11) 0.031(3) Uani 1 1 d . . . C28 C 0.3388(6) -0.3294(8) -0.0703(13) 0.043(3) Uani 1 1 d . . . H28A H 0.3794 -0.3017 -0.0402 0.064 Uiso 1 1 calc R . . H28B H 0.3242 -0.3001 -0.1502 0.064 Uiso 1 1 calc R . . H28C H 0.3448 -0.3958 -0.0840 0.064 Uiso 1 1 calc R . . C29 C 0.2267(6) -0.3596(9) -0.0232(13) 0.044(3) Uani 1 1 d . . . H29A H 0.2127 -0.3294 -0.1028 0.066 Uiso 1 1 calc R . . H29B H 0.1937 -0.3524 0.0388 0.066 Uiso 1 1 calc R . . H29C H 0.2339 -0.4255 -0.0386 0.066 Uiso 1 1 calc R . . C30 C 0.3098(7) -0.3628(9) 0.1513(13) 0.045(3) Uani 1 1 d . . . H30A H 0.3496 -0.3352 0.1855 0.068 Uiso 1 1 calc R . . H30B H 0.3166 -0.4287 0.1349 0.068 Uiso 1 1 calc R . . H30C H 0.2766 -0.3556 0.2129 0.068 Uiso 1 1 calc R . . C31 C 0.1778(6) 0.1460(9) 0.0136(12) 0.035(3) Uani 1 1 d . . . H31A H 0.1438 0.1840 0.0493 0.042 Uiso 1 1 calc R . . H31B H 0.1965 0.1815 -0.0557 0.042 Uiso 1 1 calc R . . C32 C 0.1503(6) 0.0594(9) -0.0373(13) 0.039(3) Uani 1 1 d . . . C33 C 0.1741(6) 0.0145(8) -0.1411(12) 0.034(3) Uani 1 1 d . . . H33A H 0.2087 0.0415 -0.1825 0.040 Uiso 1 1 calc R . . C34 C 0.1493(5) -0.0676(10) -0.1861(13) 0.042(3) Uani 1 1 d . . . H34A H 0.1668 -0.0958 -0.2580 0.050 Uiso 1 1 calc R . . C35 C 0.0989(6) -0.1103(9) -0.1279(11) 0.034(3) Uani 1 1 d . . . C36 C 0.0725(5) -0.0651(9) -0.0256(12) 0.035(3) Uani 1 1 d . . . H36A H 0.0372 -0.0915 0.0147 0.042 Uiso 1 1 calc R . . C37 C 0.0978(5) 0.0179(9) 0.0164(11) 0.034(3) Uani 1 1 d . . . H37A H 0.0788 0.0483 0.0849 0.041 Uiso 1 1 calc R . . C38 C 0.0733(5) -0.1998(8) -0.1808(13) 0.036(3) Uani 1 1 d . . . O39 O 0.0825(4) -0.2227(6) -0.2903(9) 0.042(2) Uani 1 1 d . . . N40 N 0.0410(5) -0.2535(7) -0.1001(10) 0.037(2) Uani 1 1 d . . . H40A H 0.0402 -0.2345 -0.0210 0.044 Uiso 1 1 calc R . . C41 C 0.0074(6) -0.3401(9) -0.1316(13) 0.039(3) Uani 1 1 d . . . C42 C 0.0552(7) -0.4138(10) -0.1669(14) 0.049(4) Uani 1 1 d . . . H42A H 0.0766 -0.3943 -0.2430 0.074 Uiso 1 1 calc R . . H42B H 0.0328 -0.4723 -0.1838 0.074 Uiso 1 1 calc R . . H42C H 0.0869 -0.4221 -0.0967 0.074 Uiso 1 1 calc R . . C43 C -0.0271(7) -0.3680(10) -0.0140(14) 0.051(4) Uani 1 1 d . . . H43A H 0.0042 -0.3793 0.0561 0.077 Uiso 1 1 calc R . . H43B H -0.0518 -0.4244 -0.0316 0.077 Uiso 1 1 calc R . . H43C H -0.0560 -0.3182 0.0093 0.077 Uiso 1 1 calc R . . C44 C -0.0413(6) -0.3233(11) -0.2420(13) 0.049(4) Uani 1 1 d . . . H44A H -0.0189 -0.3053 -0.3176 0.073 Uiso 1 1 calc R . . H44B H -0.0706 -0.2738 -0.2194 0.073 Uiso 1 1 calc R . . H44C H -0.0656 -0.3802 -0.2596 0.073 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 Pt 0.0294(3) 0.0280(3) 0.0352(3) -0.0011(2) -0.0009(2) 0.0032(2) Br 0.0458(7) 0.0346(7) 0.0447(8) -0.0027(6) -0.0114(6) 0.0025(6) C1 0.040(7) 0.040(7) 0.038(7) -0.016(6) -0.016(6) 0.009(6) C2 0.051(8) 0.031(7) 0.065(10) 0.000(7) -0.005(7) 0.016(6) N11 0.027(5) 0.030(6) 0.033(6) 0.006(5) -0.012(4) 0.000(4) C12 0.038(7) 0.031(7) 0.050(8) -0.003(6) 0.011(6) -0.004(6) C13 0.038(7) 0.036(7) 0.050(8) 0.003(7) -0.005(6) -0.009(6) C14 0.025(6) 0.043(8) 0.033(7) 0.007(6) -0.008(5) -0.001(5) C15 0.024(6) 0.039(7) 0.037(7) -0.005(6) -0.007(5) 0.012(5) C16 0.020(5) 0.023(6) 0.032(7) 0.002(5) -0.018(5) 0.000(5) C17 0.015(5) 0.036(7) 0.027(6) -0.001(5) -0.006(5) -0.004(5) C18 0.026(6) 0.040(7) 0.040(7) -0.006(6) 0.001(5) 0.007(5) C19 0.030(6) 0.031(6) 0.024(6) -0.003(5) -0.005(5) 0.004(5) C20 0.023(6) 0.039(7) 0.036(7) 0.001(6) 0.002(5) -0.003(5) C21 0.028(6) 0.028(6) 0.028(7) 0.002(5) -0.008(5) 0.001(5) N22 0.021(5) 0.030(5) 0.036(6) 0.000(5) -0.006(4) -0.004(4) C23 0.031(6) 0.046(8) 0.041(8) 0.005(7) 0.002(6) -0.014(6) C24 0.057(10) 0.134(18) 0.034(9) 0.007(10) -0.003(7) -0.005(10) C25 0.049(9) 0.072(11) 0.101(14) -0.026(11) 0.033(9) -0.011(8) C26 0.032(7) 0.091(12) 0.049(9) 0.012(9) 0.006(7) -0.010(8) C27 0.036(7) 0.033(7) 0.024(6) -0.004(5) 0.000(5) 0.000(5) C28 0.054(8) 0.020(6) 0.056(9) -0.011(6) 0.017(7) 0.001(6) C29 0.051(8) 0.037(7) 0.045(8) -0.008(7) 0.009(7) -0.009(6) C30 0.053(8) 0.038(7) 0.045(8) 0.001(7) -0.006(7) 0.008(6) C31 0.030(6) 0.039(7) 0.036(7) 0.013(6) 0.002(5) 0.013(5) C32 0.034(7) 0.033(7) 0.049(8) 0.016(6) -0.003(6) 0.013(6) C33 0.032(6) 0.033(7) 0.037(7) 0.004(6) 0.008(6) -0.001(5) C34 0.027(6) 0.054(9) 0.045(8) 0.000(7) 0.003(6) 0.003(6) C35 0.032(6) 0.041(7) 0.029(7) 0.001(6) 0.000(5) 0.002(6) C36 0.022(6) 0.046(8) 0.036(7) -0.004(6) -0.002(5) 0.000(6) C37 0.032(6) 0.047(8) 0.022(6) 0.007(6) -0.001(5) 0.012(6) C38 0.019(6) 0.036(7) 0.052(9) -0.005(6) 0.009(6) 0.005(5) O39 0.033(5) 0.048(6) 0.044(6) -0.007(5) 0.004(4) -0.004(4) N40 0.036(6) 0.046(6) 0.027(6) 0.002(5) -0.003(5) -0.006(5) C41 0.034(7) 0.035(7) 0.047(8) -0.007(6) 0.001(6) -0.004(6) C42 0.049(8) 0.046(8) 0.054(9) -0.004(7) 0.010(7) 0.005(7) C43 0.050(8) 0.054(9) 0.052(9) -0.008(7) 0.015(7) -0.008(7) C44 0.039(7) 0.060(9) 0.046(8) -0.003(7) -0.013(6) -0.006(7) _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 C1 2.022(13) . ? Pt C2 2.052(13) . ? Pt C31 2.103(11) . ? Pt N11 2.136(10) . ? Pt N22 2.162(10) . ? Pt Br 2.5830(14) . ? 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 1.353(14) . ? N11 C12 1.358(15) . ? C12 C13 1.344(17) . ? C12 H12A 0.9500 . ? C13 C14 1.380(18) . ? C13 H13A 0.9500 . ? C14 C15 1.392(17) . ? C14 C23 1.545(17) . ? C15 C16 1.389(16) . ? C15 H15A 0.9500 . ? C16 C17 1.472(15) . ? C17 N22 1.339(14) . ? C17 C18 1.403(17) . ? C18 C19 1.363(17) . ? C18 H18A 0.9500 . ? C19 C20 1.390(16) . ? C19 C27 1.529(16) . ? C20 C21 1.385(16) . ? C20 H20A 0.9500 . ? C21 N22 1.337(14) . ? C21 H21A 0.9500 . ? C23 C26 1.524(18) . ? C23 C24 1.53(2) . ? C23 C25 1.54(2) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C30 1.515(17) . ? C27 C28 1.526(16) . ? C27 C29 1.538(17) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.470(18) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.386(17) . ? C32 C37 1.397(17) . ? C33 C34 1.373(18) . ? C33 H33A 0.9500 . ? C34 C35 1.392(17) . ? C34 H34A 0.9500 . ? C35 C36 1.398(17) . ? C35 C38 1.499(17) . ? C36 C37 1.379(17) . ? C36 H36A 0.9500 . ? C37 H37A 0.9500 . ? C38 O39 1.227(15) . ? C38 N40 1.357(15) . ? N40 C41 1.468(16) . ? N40 H40A 0.8800 . ? C41 C43 1.521(18) . ? C41 C42 1.521(18) . ? C41 C44 1.533(18) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? 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 C1 Pt C2 86.1(6) . . ? C1 Pt C31 90.5(5) . . ? C2 Pt C31 85.2(5) . . ? C1 Pt N11 175.4(4) . . ? C2 Pt N11 98.1(5) . . ? C31 Pt N11 91.9(4) . . ? C1 Pt N22 99.8(4) . . ? C2 Pt N22 174.2(5) . . ? C31 Pt N22 95.1(4) . . ? N11 Pt N22 76.1(4) . . ? C1 Pt Br 89.8(3) . . ? C2 Pt Br 93.4(4) . . ? C31 Pt Br 178.6(4) . . ? N11 Pt Br 87.9(2) . . ? N22 Pt Br 86.2(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 117.2(10) . . ? C16 N11 Pt 116.0(7) . . ? C12 N11 Pt 126.7(8) . . ? C13 C12 N11 123.6(12) . . ? C13 C12 H12A 118.2 . . ? N11 C12 H12A 118.2 . . ? C12 C13 C14 120.7(12) . . ? C12 C13 H13A 119.6 . . ? C14 C13 H13A 119.6 . . ? C13 C14 C15 116.7(11) . . ? C13 C14 C23 120.7(11) . . ? C15 C14 C23 122.7(11) . . ? C16 C15 C14 120.7(11) . . ? C16 C15 H15A 119.7 . . ? C14 C15 H15A 119.7 . . ? N11 C16 C15 121.2(10) . . ? N11 C16 C17 115.9(10) . . ? C15 C16 C17 123.0(10) . . ? N22 C17 C18 120.3(10) . . ? N22 C17 C16 115.9(10) . . ? C18 C17 C16 123.7(10) . . ? C19 C18 C17 121.4(11) . . ? C19 C18 H18A 119.3 . . ? C17 C18 H18A 119.3 . . ? C18 C19 C20 117.3(11) . . ? C18 C19 C27 122.9(10) . . ? C20 C19 C27 119.8(11) . . ? C21 C20 C19 119.5(11) . . ? C21 C20 H20A 120.3 . . ? C19 C20 H20A 120.3 . . ? N22 C21 C20 122.5(11) . . ? N22 C21 H21A 118.8 . . ? C20 C21 H21A 118.8 . . ? C21 N22 C17 119.1(10) . . ? C21 N22 Pt 125.3(8) . . ? C17 N22 Pt 115.6(7) . . ? C26 C23 C24 109.5(11) . . ? C26 C23 C25 107.9(12) . . ? C24 C23 C25 109.8(14) . . ? C26 C23 C14 108.6(11) . . ? C24 C23 C14 109.6(11) . . ? C25 C23 C14 111.4(11) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C30 C27 C28 110.0(11) . . ? C30 C27 C19 110.0(10) . . ? C28 C27 C19 112.1(10) . . ? C30 C27 C29 108.5(11) . . ? C28 C27 C29 107.2(10) . . ? C19 C27 C29 108.9(10) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 Pt 110.7(8) . . ? C32 C31 H31A 109.5 . . ? Pt C31 H31A 109.5 . . ? C32 C31 H31B 109.5 . . ? Pt C31 H31B 109.5 . . ? H31A C31 H31B 108.1 . . ? C33 C32 C37 116.0(12) . . ? C33 C32 C31 122.6(11) . . ? C37 C32 C31 121.4(12) . . ? C34 C33 C32 122.3(12) . . ? C34 C33 H33A 118.9 . . ? C32 C33 H33A 118.9 . . ? C33 C34 C35 120.9(12) . . ? C33 C34 H34A 119.5 . . ? C35 C34 H34A 119.5 . . ? C34 C35 C36 118.1(12) . . ? C34 C35 C38 119.0(11) . . ? C36 C35 C38 122.9(11) . . ? C37 C36 C35 119.6(11) . . ? C37 C36 H36A 120.2 . . ? C35 C36 H36A 120.2 . . ? C36 C37 C32 122.9(12) . . ? C36 C37 H37A 118.5 . . ? C32 C37 H37A 118.5 . . ? O39 C38 N40 122.8(12) . . ? O39 C38 C35 121.0(11) . . ? N40 C38 C35 116.1(11) . . ? C38 N40 C41 126.5(11) . . ? C38 N40 H40A 116.8 . . ? C41 N40 H40A 116.8 . . ? N40 C41 C43 106.4(11) . . ? N40 C41 C42 109.7(10) . . ? C43 C41 C42 111.0(12) . . ? N40 C41 C44 109.5(11) . . ? C43 C41 C44 109.7(11) . . ? C42 C41 C44 110.4(11) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? 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 C1 Pt N11 C16 20(5) . . . . ? C2 Pt N11 C16 174.3(8) . . . . ? C31 Pt N11 C16 -100.3(8) . . . . ? N22 Pt N11 C16 -5.5(7) . . . . ? Br Pt N11 C16 81.1(7) . . . . ? C1 Pt N11 C12 -156(5) . . . . ? C2 Pt N11 C12 -2.1(11) . . . . ? C31 Pt N11 C12 83.3(10) . . . . ? N22 Pt N11 C12 178.1(10) . . . . ? Br Pt N11 C12 -95.2(10) . . . . ? C16 N11 C12 C13 0.6(18) . . . . ? Pt N11 C12 C13 176.9(10) . . . . ? N11 C12 C13 C14 -1(2) . . . . ? C12 C13 C14 C15 0.6(18) . . . . ? C12 C13 C14 C23 -180.0(11) . . . . ? C13 C14 C15 C16 -0.4(17) . . . . ? C23 C14 C15 C16 -179.8(10) . . . . ? C12 N11 C16 C15 -0.4(16) . . . . ? Pt N11 C16 C15 -177.1(8) . . . . ? C12 N11 C16 C17 -179.3(10) . . . . ? Pt N11 C16 C17 4.0(12) . . . . ? C14 C15 C16 N11 0.3(16) . . . . ? C14 C15 C16 C17 179.1(10) . . . . ? N11 C16 C17 N22 1.7(14) . . . . ? C15 C16 C17 N22 -177.2(10) . . . . ? N11 C16 C17 C18 177.8(10) . . . . ? C15 C16 C17 C18 -1.0(17) . . . . ? N22 C17 C18 C19 0.8(18) . . . . ? C16 C17 C18 C19 -175.2(10) . . . . ? C17 C18 C19 C20 0.7(17) . . . . ? C17 C18 C19 C27 -177.0(10) . . . . ? C18 C19 C20 C21 -1.9(17) . . . . ? C27 C19 C20 C21 175.9(11) . . . . ? C19 C20 C21 N22 1.7(18) . . . . ? C20 C21 N22 C17 -0.1(17) . . . . ? C20 C21 N22 Pt -178.3(8) . . . . ? C18 C17 N22 C21 -1.1(16) . . . . ? C16 C17 N22 C21 175.2(9) . . . . ? C18 C17 N22 Pt 177.2(8) . . . . ? C16 C17 N22 Pt -6.5(12) . . . . ? C1 Pt N22 C21 6.7(10) . . . . ? C2 Pt N22 C21 -177(4) . . . . ? C31 Pt N22 C21 -84.7(9) . . . . ? N11 Pt N22 C21 -175.3(9) . . . . ? Br Pt N22 C21 95.9(9) . . . . ? C1 Pt N22 C17 -171.5(8) . . . . ? C2 Pt N22 C17 5(5) . . . . ? C31 Pt N22 C17 97.1(8) . . . . ? N11 Pt N22 C17 6.5(8) . . . . ? Br Pt N22 C17 -82.3(8) . . . . ? C13 C14 C23 C26 59.9(15) . . . . ? C15 C14 C23 C26 -120.7(13) . . . . ? C13 C14 C23 C24 -59.8(16) . . . . ? C15 C14 C23 C24 119.7(14) . . . . ? C13 C14 C23 C25 178.5(13) . . . . ? C15 C14 C23 C25 -2.0(17) . . . . ? C18 C19 C27 C30 112.0(13) . . . . ? C20 C19 C27 C30 -65.7(14) . . . . ? C18 C19 C27 C28 -10.9(16) . . . . ? C20 C19 C27 C28 171.5(11) . . . . ? C18 C19 C27 C29 -129.3(12) . . . . ? C20 C19 C27 C29 53.0(14) . . . . ? C1 Pt C31 C32 -86.7(9) . . . . ? C2 Pt C31 C32 -172.8(9) . . . . ? N11 Pt C31 C32 89.3(9) . . . . ? N22 Pt C31 C32 13.1(9) . . . . ? Br Pt C31 C32 170(13) . . . . ? Pt C31 C32 C33 -91.2(12) . . . . ? Pt C31 C32 C37 89.3(12) . . . . ? C37 C32 C33 C34 -2.3(18) . . . . ? C31 C32 C33 C34 178.1(12) . . . . ? C32 C33 C34 C35 -1(2) . . . . ? C33 C34 C35 C36 2.7(19) . . . . ? C33 C34 C35 C38 179.8(12) . . . . ? C34 C35 C36 C37 -1.8(18) . . . . ? C38 C35 C36 C37 -178.8(11) . . . . ? C35 C36 C37 C32 -1.2(18) . . . . ? C33 C32 C37 C36 3.2(17) . . . . ? C31 C32 C37 C36 -177.2(11) . . . . ? C34 C35 C38 O39 -20.5(18) . . . . ? C36 C35 C38 O39 156.5(12) . . . . ? C34 C35 C38 N40 158.2(11) . . . . ? C36 C35 C38 N40 -24.8(17) . . . . ? O39 C38 N40 C41 -6.4(19) . . . . ? C35 C38 N40 C41 174.9(11) . . . . ? C38 N40 C41 C43 -173.8(11) . . . . ? C38 N40 C41 C42 66.0(16) . . . . ? C38 N40 C41 C44 -55.3(15) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N40 H40A O39 0.88 2.63 3.362(14) 141.8 4_556 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.153 _refine_diff_density_min -2.353 _refine_diff_density_rms 0.217 # Attachment 'complex_4a.cif' data_complex_4a _database_code_depnum_ccdc_archive 'CCDC 716680' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C68 H96 N8 O2 Pt2, 4(C H4 O), 2(B F4)' _chemical_formula_sum 'C72 H112 B2 F8 N8 O6 Pt2' _chemical_formula_weight 1749.50 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' 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' 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 16.9121(9) _cell_length_b 11.2195(6) _cell_length_c 21.7580(10) _cell_angle_alpha 90.00 _cell_angle_beta 92.450(3) _cell_angle_gamma 90.00 _cell_volume 4124.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 386738 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.409 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1772 _exptl_absorpt_coefficient_mu 3.456 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2641 _exptl_absorpt_correction_T_max 0.8462 _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 40382 _diffrn_reflns_av_R_equivalents 0.063 _diffrn_reflns_av_sigmaI/netI 0.0416 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 26.37 _reflns_number_total 8346 _reflns_number_gt 6584 _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^)+(0.0678P)^2^+15.3221P] 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 8346 _refine_ls_number_parameters 457 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0660 _refine_ls_R_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.1358 _refine_ls_wR_factor_gt 0.1201 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _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 0.368749(14) 0.18885(2) 0.911600(10) 0.03635(10) Uani 1 1 d . . . C1 C 0.2692(4) 0.1003(7) 0.9382(3) 0.0483(16) Uani 1 1 d . . . H1A H 0.2821 0.0536 0.9753 0.072 Uiso 1 1 calc R . . H1B H 0.2503 0.0469 0.9051 0.072 Uiso 1 1 calc R . . H1C H 0.2277 0.1583 0.9468 0.072 Uiso 1 1 calc R . . C2 C 0.3497(5) 0.3016(6) 0.9844(3) 0.0496(17) Uani 1 1 d . . . H2A H 0.2927 0.3089 0.9900 0.074 Uiso 1 1 calc R . . H2B H 0.3718 0.3803 0.9758 0.074 Uiso 1 1 calc R . . H2C H 0.3756 0.2692 1.0219 0.074 Uiso 1 1 calc R . . N11 N 0.4702(3) 0.2749(4) 0.8763(2) 0.0351(11) Uani 1 1 d . . . C12 C 0.5040(4) 0.3752(6) 0.8995(3) 0.0421(15) Uani 1 1 d . . . H12A H 0.4859 0.4075 0.9367 0.051 Uiso 1 1 calc R . . C13 C 0.5648(4) 0.4321(6) 0.8699(3) 0.0464(16) Uani 1 1 d . . . H13A H 0.5882 0.5017 0.8877 0.056 Uiso 1 1 calc R . . C14 C 0.5913(4) 0.3894(6) 0.8158(3) 0.0426(15) Uani 1 1 d . . . C15 C 0.5570(4) 0.2853(6) 0.7927(3) 0.0395(14) Uani 1 1 d . . . H15A H 0.5751 0.2520 0.7557 0.047 Uiso 1 1 calc R . . C16 C 0.4965(4) 0.2290(6) 0.8231(3) 0.0356(13) Uani 1 1 d . . . C17 C 0.4577(4) 0.1170(5) 0.8015(3) 0.0333(12) Uani 1 1 d . . . C18 C 0.4823(4) 0.0541(5) 0.7511(3) 0.0375(13) Uani 1 1 d . . . H18A H 0.5231 0.0855 0.7273 0.045 Uiso 1 1 calc R . . C19 C 0.4478(4) -0.0547(6) 0.7350(3) 0.0374(13) Uani 1 1 d . . . C20 C 0.3874(4) -0.0935(6) 0.7714(3) 0.0421(15) Uani 1 1 d . . . H20A H 0.3624 -0.1679 0.7629 0.051 Uiso 1 1 calc R . . C21 C 0.3636(4) -0.0253(5) 0.8195(3) 0.0359(13) Uani 1 1 d . . . H21A H 0.3208 -0.0525 0.8426 0.043 Uiso 1 1 calc R . . N22 N 0.3984(3) 0.0780(4) 0.8350(2) 0.0340(11) Uani 1 1 d . . . C23 C 0.6556(5) 0.4521(7) 0.7800(4) 0.0552(19) Uani 1 1 d . . . C24 C 0.6167(5) 0.5004(8) 0.7196(4) 0.072(2) Uani 1 1 d . . . H24A H 0.6561 0.5443 0.6968 0.109 Uiso 1 1 calc R . . H24B H 0.5731 0.5539 0.7290 0.109 Uiso 1 1 calc R . . H24C H 0.5963 0.4337 0.6945 0.109 Uiso 1 1 calc R . . C25 C 0.6933(6) 0.5555(9) 0.8162(5) 0.088(3) Uani 1 1 d . . . H25A H 0.7166 0.5259 0.8552 0.131 Uiso 1 1 calc R . . H25B H 0.6528 0.6153 0.8243 0.131 Uiso 1 1 calc R . . H25C H 0.7347 0.5918 0.7921 0.131 Uiso 1 1 calc R . . C26 C 0.7189(5) 0.3628(9) 0.7644(4) 0.069(2) Uani 1 1 d . . . H26A H 0.7631 0.4045 0.7462 0.104 Uiso 1 1 calc R . . H26B H 0.6966 0.3043 0.7350 0.104 Uiso 1 1 calc R . . H26C H 0.7379 0.3218 0.8020 0.104 Uiso 1 1 calc R . . C27 C 0.4777(4) -0.1276(6) 0.6810(3) 0.0428(15) Uani 1 1 d . . . C28 C 0.4499(5) -0.0646(8) 0.6218(3) 0.064(2) Uani 1 1 d . . . H28A H 0.4731 -0.1039 0.5866 0.097 Uiso 1 1 calc R . . H28B H 0.4668 0.0189 0.6234 0.097 Uiso 1 1 calc R . . H28C H 0.3921 -0.0684 0.6173 0.097 Uiso 1 1 calc R . . C29 C 0.4445(5) -0.2546(7) 0.6808(4) 0.0575(19) Uani 1 1 d . . . H29A H 0.4599 -0.2961 0.6436 0.086 Uiso 1 1 calc R . . H29B H 0.3866 -0.2515 0.6816 0.086 Uiso 1 1 calc R . . H29C H 0.4656 -0.2975 0.7172 0.086 Uiso 1 1 calc R . . C30 C 0.5675(4) -0.1349(8) 0.6862(4) 0.060(2) Uani 1 1 d . . . H30A H 0.5841 -0.1638 0.7273 0.089 Uiso 1 1 calc R . . H30B H 0.5900 -0.0556 0.6797 0.089 Uiso 1 1 calc R . . H30C H 0.5862 -0.1899 0.6550 0.089 Uiso 1 1 calc R . . C31 C 0.2954(4) 0.3033(6) 0.8589(3) 0.0463(16) Uani 1 1 d . . . H31A H 0.2395 0.2855 0.8671 0.056 Uiso 1 1 calc R . . H31B H 0.3062 0.3865 0.8718 0.056 Uiso 1 1 calc R . . C32 C 0.3065(4) 0.2929(6) 0.7914(3) 0.0409(15) Uani 1 1 d . . . C33 C 0.3560(4) 0.3720(6) 0.7603(3) 0.0497(17) Uani 1 1 d . . . H33A H 0.3796 0.4368 0.7824 0.060 Uiso 1 1 calc R . . C34 C 0.3708(4) 0.3583(7) 0.7002(3) 0.0494(17) Uani 1 1 d . . . H34A H 0.4063 0.4113 0.6814 0.059 Uiso 1 1 calc R . . C35 C 0.3345(4) 0.2669(6) 0.6653(3) 0.0451(16) Uani 1 1 d . . . C36 C 0.2846(4) 0.1895(6) 0.6938(3) 0.0405(15) Uani 1 1 d . . . H36A H 0.2593 0.1272 0.6708 0.049 Uiso 1 1 calc R . . C37 C 0.2711(4) 0.2021(6) 0.7558(3) 0.0413(15) Uani 1 1 d . . . H37A H 0.2367 0.1475 0.7747 0.050 Uiso 1 1 calc R . . C38 C 0.3545(4) 0.2544(7) 0.5992(3) 0.0488(16) Uani 1 1 d . . . O39 O 0.4239(3) 0.2671(6) 0.5825(2) 0.0648(14) Uani 1 1 d . . . N40 N 0.2938(4) 0.2282(6) 0.5602(3) 0.0530(15) Uani 1 1 d . . . H40A H 0.2467 0.2238 0.5757 0.064 Uiso 1 1 calc R . . C41 C 0.2979(5) 0.2059(8) 0.4933(4) 0.062(2) Uani 1 1 d . . . C42 C 0.2131(7) 0.1867(12) 0.4687(4) 0.099(4) Uani 1 1 d . . . H42A H 0.1880 0.1250 0.4931 0.149 Uiso 1 1 calc R . . H42B H 0.2134 0.1613 0.4256 0.149 Uiso 1 1 calc R . . H42C H 0.1834 0.2613 0.4716 0.149 Uiso 1 1 calc R . . C43 C 0.3498(6) 0.0956(9) 0.4819(4) 0.080(3) Uani 1 1 d . . . H43A H 0.4053 0.1145 0.4927 0.119 Uiso 1 1 calc R . . H43B H 0.3445 0.0731 0.4384 0.119 Uiso 1 1 calc R . . H43C H 0.3326 0.0293 0.5074 0.119 Uiso 1 1 calc R . . C44 C 0.3335(7) 0.3139(8) 0.4622(4) 0.080(3) Uani 1 1 d . . . H44A H 0.3029 0.3853 0.4717 0.121 Uiso 1 1 calc R . . H44B H 0.3320 0.3015 0.4175 0.121 Uiso 1 1 calc R . . H44C H 0.3885 0.3244 0.4773 0.121 Uiso 1 1 calc R . . N51 N 0.4471(3) 0.0739(4) 0.9679(2) 0.0359(11) Uani 1 1 d . . . C52 C 0.5116(4) 0.1167(6) 0.9971(3) 0.0440(16) Uani 1 1 d . . . H52A H 0.5222 0.1998 0.9955 0.053 Uiso 1 1 calc R . . C53 C 0.4362(4) -0.0428(5) 0.9703(3) 0.0399(14) Uani 1 1 d . . . H53A H 0.3914 -0.0768 0.9491 0.048 Uiso 1 1 calc R . . B60 B 0.4305(6) 0.6735(8) 0.8890(4) 0.056(2) Uani 1 1 d . . . F61 F 0.4112(4) 0.5942(5) 0.8448(3) 0.125(3) Uani 1 1 d . . . F62 F 0.4950(3) 0.7425(7) 0.8694(3) 0.0939(17) Uani 1 1 d . . . F63 F 0.4561(3) 0.6206(4) 0.9436(2) 0.0688(13) Uani 1 1 d . . . F64 F 0.3682(2) 0.7501(4) 0.89972(18) 0.0520(10) Uani 1 1 d . . . O71 O 0.5772(6) 0.9601(10) 0.8877(4) 0.122(3) Uani 1 1 d . . . H71A H 0.5473 0.9206 0.8636 0.146 Uiso 1 1 calc R . . C72 C 0.6500(8) 0.9566(19) 0.8685(7) 0.160(8) Uani 1 1 d . . . H72A H 0.6616 1.0311 0.8471 0.239 Uiso 1 1 calc R . . H72B H 0.6553 0.8894 0.8402 0.239 Uiso 1 1 calc R . . H72C H 0.6873 0.9468 0.9038 0.239 Uiso 1 1 calc R . . O81 O 0.5701(4) 0.2201(6) 0.6410(3) 0.0699(16) Uani 1 1 d . . . H81A H 0.5228 0.2230 0.6276 0.084 Uiso 1 1 calc R . . C82 C 0.6216(6) 0.2305(14) 0.5910(5) 0.095(4) Uani 1 1 d . . . H82A H 0.6268 0.3146 0.5798 0.142 Uiso 1 1 calc R . . H82B H 0.5995 0.1856 0.5556 0.142 Uiso 1 1 calc R . . H82C H 0.6738 0.1983 0.6034 0.142 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 Pt 0.03508(16) 0.04106(15) 0.03245(14) -0.00365(10) -0.00385(9) 0.00116(10) C1 0.030(3) 0.060(4) 0.054(4) -0.008(3) 0.004(3) -0.004(3) C2 0.054(4) 0.053(4) 0.043(4) -0.008(3) 0.009(3) 0.001(3) N11 0.031(3) 0.032(2) 0.041(3) -0.002(2) -0.010(2) 0.003(2) C12 0.045(4) 0.033(3) 0.048(4) -0.005(3) -0.006(3) 0.002(3) C13 0.049(4) 0.033(3) 0.056(4) -0.002(3) -0.012(3) -0.005(3) C14 0.035(4) 0.040(3) 0.052(4) 0.008(3) -0.011(3) -0.003(3) C15 0.037(4) 0.042(3) 0.040(3) 0.001(3) -0.004(3) 0.001(3) C16 0.031(3) 0.034(3) 0.040(3) -0.005(3) -0.010(2) 0.005(3) C17 0.035(3) 0.034(3) 0.030(3) 0.001(2) -0.005(2) -0.001(3) C18 0.033(3) 0.039(3) 0.040(3) -0.002(3) -0.003(2) -0.004(3) C19 0.035(3) 0.038(3) 0.038(3) -0.005(3) -0.008(2) 0.009(3) C20 0.041(4) 0.041(3) 0.043(3) -0.004(3) -0.012(3) -0.005(3) C21 0.034(3) 0.040(3) 0.033(3) 0.003(2) -0.002(2) -0.001(3) N22 0.034(3) 0.035(3) 0.032(2) -0.002(2) -0.006(2) 0.002(2) C23 0.053(4) 0.049(4) 0.063(4) 0.010(3) -0.006(3) -0.016(3) C24 0.063(6) 0.072(6) 0.081(6) 0.030(5) -0.002(4) -0.011(4) C25 0.095(7) 0.081(6) 0.088(7) -0.002(5) 0.018(6) -0.053(6) C26 0.044(5) 0.080(6) 0.085(6) 0.023(5) 0.008(4) -0.012(4) C27 0.043(4) 0.041(4) 0.044(3) -0.010(3) 0.000(3) 0.000(3) C28 0.081(6) 0.067(5) 0.045(4) -0.015(4) -0.002(4) 0.007(5) C29 0.058(5) 0.047(4) 0.067(5) -0.020(4) -0.003(4) 0.005(4) C30 0.045(4) 0.066(5) 0.068(5) -0.020(4) 0.004(4) 0.009(4) C31 0.042(4) 0.047(4) 0.048(4) -0.002(3) -0.007(3) 0.012(3) C32 0.033(3) 0.046(4) 0.043(3) 0.000(3) -0.009(3) 0.011(3) C33 0.055(4) 0.037(4) 0.055(4) -0.001(3) -0.019(3) 0.005(3) C34 0.049(4) 0.043(4) 0.055(4) 0.003(3) -0.011(3) -0.003(3) C35 0.046(4) 0.046(4) 0.042(3) 0.000(3) -0.012(3) 0.003(3) C36 0.035(3) 0.045(4) 0.040(3) -0.003(3) -0.012(3) 0.004(3) C37 0.035(4) 0.042(4) 0.045(3) -0.005(3) -0.012(3) 0.009(3) C38 0.044(4) 0.057(4) 0.045(4) -0.002(3) -0.003(3) 0.003(3) O39 0.048(3) 0.090(4) 0.056(3) 0.003(3) 0.001(2) -0.001(3) N40 0.046(4) 0.076(4) 0.036(3) -0.005(3) -0.004(2) 0.007(3) C41 0.066(5) 0.077(6) 0.042(4) -0.007(4) 0.003(4) 0.016(4) C42 0.081(7) 0.177(13) 0.039(4) -0.017(6) -0.012(4) 0.008(7) C43 0.110(8) 0.078(6) 0.051(5) -0.010(4) 0.013(5) 0.022(6) C44 0.111(9) 0.086(7) 0.044(4) 0.004(4) 0.008(5) 0.017(6) N51 0.043(3) 0.034(3) 0.030(2) 0.001(2) -0.008(2) -0.008(2) C52 0.056(4) 0.040(3) 0.035(3) -0.004(3) -0.014(3) -0.006(3) C53 0.041(4) 0.039(3) 0.039(3) -0.002(3) -0.011(3) -0.005(3) B60 0.070(6) 0.045(5) 0.052(5) -0.010(4) -0.016(4) 0.009(4) F61 0.159(6) 0.093(4) 0.115(5) -0.067(4) -0.092(4) 0.064(4) F62 0.062(4) 0.124(5) 0.096(4) 0.015(4) 0.008(3) 0.012(4) F63 0.096(4) 0.047(2) 0.060(3) -0.007(2) -0.026(2) 0.015(2) F64 0.055(3) 0.039(2) 0.062(2) -0.0046(18) -0.0047(19) 0.0015(18) O71 0.120(7) 0.162(9) 0.083(5) 0.000(5) -0.004(5) 0.018(7) C72 0.073(8) 0.29(2) 0.115(10) -0.029(13) 0.034(7) 0.003(12) O81 0.056(4) 0.094(4) 0.059(3) 0.006(3) -0.002(3) -0.003(3) C82 0.077(7) 0.129(10) 0.080(7) 0.004(6) 0.013(6) 0.023(7) _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 C1 2.059(7) . ? Pt C2 2.063(7) . ? Pt C31 2.094(6) . ? Pt N11 2.140(5) . ? Pt N22 2.155(5) . ? Pt N51 2.186(5) . ? 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 1.350(8) . ? N11 C16 1.357(8) . ? C12 C13 1.390(10) . ? C12 H12A 0.9500 . ? C13 C14 1.365(10) . ? C13 H13A 0.9500 . ? C14 C15 1.388(9) . ? C14 C23 1.536(10) . ? C15 C16 1.394(9) . ? C15 H15A 0.9500 . ? C16 C17 1.484(8) . ? C17 N22 1.339(8) . ? C17 C18 1.383(8) . ? C18 C19 1.391(8) . ? C18 H18A 0.9500 . ? C19 C20 1.390(9) . ? C19 C27 1.534(8) . ? C20 C21 1.369(9) . ? C20 H20A 0.9500 . ? C21 N22 1.337(8) . ? C21 H21A 0.9500 . ? C23 C26 1.515(12) . ? C23 C25 1.527(11) . ? C23 C24 1.543(11) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C30 1.519(10) . ? C27 C28 1.526(10) . ? C27 C29 1.532(10) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.492(10) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C37 1.399(9) . ? C32 C33 1.412(10) . ? C33 C34 1.350(10) . ? C33 H33A 0.9500 . ? C34 C35 1.403(10) . ? C34 H34A 0.9500 . ? C35 C36 1.377(10) . ? C35 C38 1.497(10) . ? C36 C37 1.386(9) . ? C36 H36A 0.9500 . ? C37 H37A 0.9500 . ? C38 O39 1.252(9) . ? C38 N40 1.337(9) . ? N40 C41 1.480(9) . ? N40 H40A 0.8800 . ? C41 C44 1.525(13) . ? C41 C42 1.525(13) . ? C41 C43 1.543(12) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? N51 C53 1.324(8) . ? N51 C52 1.329(8) . ? C52 C53 1.384(9) 3_657 ? C52 H52A 0.9500 . ? C53 C52 1.384(9) 3_657 ? C53 H53A 0.9500 . ? B60 F61 1.339(9) . ? B60 F63 1.381(10) . ? B60 F64 1.388(10) . ? B60 F62 1.417(12) . ? O71 C72 1.317(13) . ? O71 H71A 0.8400 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? O81 C82 1.427(11) . ? O81 H81A 0.8400 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? 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 C1 Pt C2 85.6(3) . . ? C1 Pt C31 88.7(3) . . ? C2 Pt C31 86.3(3) . . ? C1 Pt N11 175.1(2) . . ? C2 Pt N11 98.8(3) . . ? C31 Pt N11 89.6(3) . . ? C1 Pt N22 99.1(2) . . ? C2 Pt N22 175.1(3) . . ? C31 Pt N22 94.7(2) . . ? N11 Pt N22 76.47(19) . . ? C1 Pt N51 92.4(2) . . ? C2 Pt N51 92.4(3) . . ? C31 Pt N51 178.3(2) . . ? N11 Pt N51 89.49(18) . . ? N22 Pt N51 86.39(18) . . ? 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 119.1(6) . . ? C12 N11 Pt 125.1(4) . . ? C16 N11 Pt 115.6(4) . . ? N11 C12 C13 121.3(6) . . ? N11 C12 H12A 119.4 . . ? C13 C12 H12A 119.4 . . ? C14 C13 C12 120.9(6) . . ? C14 C13 H13A 119.5 . . ? C12 C13 H13A 119.5 . . ? C13 C14 C15 117.4(6) . . ? C13 C14 C23 122.9(6) . . ? C15 C14 C23 119.7(6) . . ? C14 C15 C16 120.8(6) . . ? C14 C15 H15A 119.6 . . ? C16 C15 H15A 119.6 . . ? N11 C16 C15 120.4(6) . . ? N11 C16 C17 115.8(6) . . ? C15 C16 C17 123.8(6) . . ? N22 C17 C18 121.5(5) . . ? N22 C17 C16 115.8(5) . . ? C18 C17 C16 122.7(6) . . ? C17 C18 C19 120.8(6) . . ? C17 C18 H18A 119.6 . . ? C19 C18 H18A 119.6 . . ? C20 C19 C18 116.1(6) . . ? C20 C19 C27 123.0(6) . . ? C18 C19 C27 120.9(6) . . ? C21 C20 C19 120.5(6) . . ? C21 C20 H20A 119.7 . . ? C19 C20 H20A 119.7 . . ? N22 C21 C20 122.5(6) . . ? N22 C21 H21A 118.7 . . ? C20 C21 H21A 118.7 . . ? C21 N22 C17 118.5(5) . . ? C21 N22 Pt 125.6(4) . . ? C17 N22 Pt 115.9(4) . . ? C26 C23 C25 109.5(7) . . ? C26 C23 C14 109.4(6) . . ? C25 C23 C14 112.1(7) . . ? C26 C23 C24 108.7(7) . . ? C25 C23 C24 109.0(7) . . ? C14 C23 C24 108.0(6) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C30 C27 C28 111.0(7) . . ? C30 C27 C29 108.4(6) . . ? C28 C27 C29 109.2(6) . . ? C30 C27 C19 109.4(5) . . ? C28 C27 C19 107.5(6) . . ? C29 C27 C19 111.4(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 Pt 113.2(4) . . ? C32 C31 H31A 108.9 . . ? Pt C31 H31A 108.9 . . ? C32 C31 H31B 108.9 . . ? Pt C31 H31B 108.9 . . ? H31A C31 H31B 107.8 . . ? C37 C32 C33 116.2(6) . . ? C37 C32 C31 122.2(7) . . ? C33 C32 C31 121.6(6) . . ? C34 C33 C32 122.1(7) . . ? C34 C33 H33A 119.0 . . ? C32 C33 H33A 119.0 . . ? C33 C34 C35 120.9(7) . . ? C33 C34 H34A 119.6 . . ? C35 C34 H34A 119.6 . . ? C36 C35 C34 118.6(6) . . ? C36 C35 C38 122.8(6) . . ? C34 C35 C38 118.5(7) . . ? C35 C36 C37 120.3(6) . . ? C35 C36 H36A 119.8 . . ? C37 C36 H36A 119.8 . . ? C36 C37 C32 121.9(7) . . ? C36 C37 H37A 119.0 . . ? C32 C37 H37A 119.0 . . ? O39 C38 N40 123.0(7) . . ? O39 C38 C35 121.4(6) . . ? N40 C38 C35 115.6(6) . . ? C38 N40 C41 126.5(7) . . ? C38 N40 H40A 116.8 . . ? C41 N40 H40A 116.8 . . ? N40 C41 C44 109.8(7) . . ? N40 C41 C42 106.6(7) . . ? C44 C41 C42 109.9(8) . . ? N40 C41 C43 110.2(7) . . ? C44 C41 C43 109.1(8) . . ? C42 C41 C43 111.2(8) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C53 N51 C52 116.8(5) . . ? C53 N51 Pt 121.6(4) . . ? C52 N51 Pt 121.4(4) . . ? N51 C52 C53 121.4(6) . 3_657 ? N51 C52 H52A 119.3 . . ? C53 C52 H52A 119.3 3_657 . ? N51 C53 C52 121.8(6) . 3_657 ? N51 C53 H53A 119.1 . . ? C52 C53 H53A 119.1 3_657 . ? F61 B60 F63 112.9(7) . . ? F61 B60 F64 111.6(7) . . ? F63 B60 F64 109.5(7) . . ? F61 B60 F62 108.4(9) . . ? F63 B60 F62 106.0(7) . . ? F64 B60 F62 108.2(7) . . ? C72 O71 H71A 109.5 . . ? O71 C72 H72A 109.5 . . ? O71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? O71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C82 O81 H81A 109.5 . . ? O81 C82 H82A 109.5 . . ? O81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? O81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? 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 -1.2(5) . . . . ? C31 Pt N11 C12 85.1(5) . . . . ? N22 Pt N11 C12 -180.0(5) . . . . ? N51 Pt N11 C12 -93.6(5) . . . . ? C2 Pt N11 C16 -174.8(4) . . . . ? C31 Pt N11 C16 -88.6(4) . . . . ? N22 Pt N11 C16 6.4(4) . . . . ? N51 Pt N11 C16 92.8(4) . . . . ? C16 N11 C12 C13 0.1(9) . . . . ? Pt N11 C12 C13 -173.3(5) . . . . ? N11 C12 C13 C14 1.2(10) . . . . ? C12 C13 C14 C15 -2.0(10) . . . . ? C12 C13 C14 C23 177.2(6) . . . . ? C13 C14 C15 C16 1.6(9) . . . . ? C23 C14 C15 C16 -177.6(6) . . . . ? C12 N11 C16 C15 -0.6(8) . . . . ? Pt N11 C16 C15 173.5(4) . . . . ? C12 N11 C16 C17 178.5(5) . . . . ? Pt N11 C16 C17 -7.5(6) . . . . ? C14 C15 C16 N11 -0.3(9) . . . . ? C14 C15 C16 C17 -179.3(6) . . . . ? N11 C16 C17 N22 3.6(8) . . . . ? C15 C16 C17 N22 -177.3(5) . . . . ? N11 C16 C17 C18 -174.5(5) . . . . ? C15 C16 C17 C18 4.5(9) . . . . ? N22 C17 C18 C19 -2.5(9) . . . . ? C16 C17 C18 C19 175.6(5) . . . . ? C17 C18 C19 C20 1.2(9) . . . . ? C17 C18 C19 C27 -177.0(6) . . . . ? C18 C19 C20 C21 1.1(9) . . . . ? C27 C19 C20 C21 179.3(6) . . . . ? C19 C20 C21 N22 -2.5(9) . . . . ? C20 C21 N22 C17 1.3(8) . . . . ? C20 C21 N22 Pt -177.6(4) . . . . ? C18 C17 N22 C21 1.2(8) . . . . ? C16 C17 N22 C21 -177.0(5) . . . . ? C18 C17 N22 Pt -179.9(4) . . . . ? C16 C17 N22 Pt 2.0(6) . . . . ? C1 Pt N22 C21 -7.7(5) . . . . ? C31 Pt N22 C21 -97.2(5) . . . . ? N11 Pt N22 C21 174.4(5) . . . . ? N51 Pt N22 C21 84.1(5) . . . . ? C1 Pt N22 C17 173.4(4) . . . . ? C31 Pt N22 C17 84.0(4) . . . . ? N11 Pt N22 C17 -4.4(4) . . . . ? N51 Pt N22 C17 -94.8(4) . . . . ? C13 C14 C23 C26 129.7(7) . . . . ? C15 C14 C23 C26 -51.1(9) . . . . ? C13 C14 C23 C25 8.0(10) . . . . ? C15 C14 C23 C25 -172.9(7) . . . . ? C13 C14 C23 C24 -112.1(8) . . . . ? C15 C14 C23 C24 67.0(9) . . . . ? C20 C19 C27 C30 -130.7(7) . . . . ? C18 C19 C27 C30 47.4(8) . . . . ? C20 C19 C27 C28 108.7(7) . . . . ? C18 C19 C27 C28 -73.3(8) . . . . ? C20 C19 C27 C29 -10.9(9) . . . . ? C18 C19 C27 C29 167.2(6) . . . . ? C1 Pt C31 C32 -114.9(5) . . . . ? C2 Pt C31 C32 159.4(6) . . . . ? N11 Pt C31 C32 60.5(5) . . . . ? N22 Pt C31 C32 -15.8(5) . . . . ? Pt C31 C32 C37 80.9(7) . . . . ? Pt C31 C32 C33 -96.7(7) . . . . ? C37 C32 C33 C34 -2.5(10) . . . . ? C31 C32 C33 C34 175.3(6) . . . . ? C32 C33 C34 C35 2.8(11) . . . . ? C33 C34 C35 C36 -1.3(11) . . . . ? C33 C34 C35 C38 -178.7(6) . . . . ? C34 C35 C36 C37 -0.2(10) . . . . ? C38 C35 C36 C37 177.0(6) . . . . ? C35 C36 C37 C32 0.4(10) . . . . ? C33 C32 C37 C36 0.9(9) . . . . ? C31 C32 C37 C36 -176.9(6) . . . . ? C36 C35 C38 O39 -136.6(8) . . . . ? C34 C35 C38 O39 40.7(11) . . . . ? C36 C35 C38 N40 42.9(10) . . . . ? C34 C35 C38 N40 -139.8(7) . . . . ? O39 C38 N40 C41 2.3(13) . . . . ? C35 C38 N40 C41 -177.1(7) . . . . ? C38 N40 C41 C44 -58.0(11) . . . . ? C38 N40 C41 C42 -177.0(8) . . . . ? C38 N40 C41 C43 62.2(11) . . . . ? C1 Pt N51 C53 42.6(5) . . . . ? C2 Pt N51 C53 128.3(5) . . . . ? N11 Pt N51 C53 -132.9(5) . . . . ? N22 Pt N51 C53 -56.4(5) . . . . ? C1 Pt N51 C52 -143.2(5) . . . . ? C2 Pt N51 C52 -57.5(5) . . . . ? N11 Pt N51 C52 41.3(5) . . . . ? N22 Pt N51 C52 117.8(5) . . . . ? C53 N51 C52 C53 -1.6(11) . . . 3_657 ? Pt N51 C52 C53 -176.1(5) . . . 3_657 ? C52 N51 C53 C52 1.6(11) . . . 3_657 ? Pt N51 C53 C52 176.1(5) . . . 3_657 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N40 H40A F64 0.88 2.06 2.920(8) 166.3 2_546 O71 H71A F62 0.84 2.19 2.830(13) 132.9 . O81 H81A O39 0.84 1.97 2.782(8) 163.8 . _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.970 _refine_diff_density_min -1.710 _refine_diff_density_rms 0.131 data_07114 _database_code_depnum_ccdc_archive 'CCDC 716681' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '3(C74 H100 N8 O2 Pt2), 5(F6 P), Cl' _chemical_formula_sum 'C222 H300 Cl F30 N24 O6 P5 Pt6' _chemical_formula_weight 5331.70 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' 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P -4 n 2' _symmetry_space_group_name_Hall 'P -4 -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' _cell_length_a 50.9931(15) _cell_length_b 50.9931(15) _cell_length_c 16.8394(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 43787(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 352960 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 25.03 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.809 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10712 _exptl_absorpt_coefficient_mu 1.978 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6377 _exptl_absorpt_correction_T_max 0.8659 _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 139258 _diffrn_reflns_av_R_equivalents 0.116 _diffrn_reflns_av_sigmaI/netI 0.0948 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 20.81 _reflns_number_total 18995 _reflns_number_gt 12787 _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^)+(0.0711P)^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_abs_structure_details 'Flack H D (1983), 6819 Friedel pairs, Acta Cryst. A39, 876-881' _chemical_absolute_configuration ad _refine_ls_abs_structure_Flack 0.493(8) _refine_ls_number_reflns 18995 _refine_ls_number_parameters 1258 _refine_ls_number_restraints 512 _refine_ls_R_factor_all 0.0780 _refine_ls_R_factor_gt 0.0529 _refine_ls_wR_factor_ref 0.1302 _refine_ls_wR_factor_gt 0.1216 _refine_ls_goodness_of_fit_ref 0.928 _refine_ls_restrained_S_all 0.926 _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 0.224665(10) 0.171682(9) 0.50660(3) 0.07560(17) Uani 1 1 d U . . C101 C 0.2355(2) 0.1997(2) 0.5843(7) 0.072(3) Uani 1 1 d U . . H10A H 0.2307 0.2170 0.5631 0.107 Uiso 1 1 calc R . . H10B H 0.2545 0.1990 0.5925 0.107 Uiso 1 1 calc R . . H10C H 0.2265 0.1969 0.6350 0.107 Uiso 1 1 calc R . . C102 C 0.1898(2) 0.1918(2) 0.4958(7) 0.081(3) Uani 1 1 d U . . H10D H 0.1908 0.2082 0.5260 0.122 Uiso 1 1 calc R . . H10E H 0.1754 0.1811 0.5167 0.122 Uiso 1 1 calc R . . H10F H 0.1865 0.1958 0.4397 0.122 Uiso 1 1 calc R . . N111 N 0.2167(2) 0.1389(2) 0.4284(6) 0.089(3) Uani 1 1 d U . . C112 C 0.1924(3) 0.1370(3) 0.3869(8) 0.096(4) Uani 1 1 d U . . H11A H 0.1792 0.1499 0.3941 0.115 Uiso 1 1 calc R . . C113 C 0.1886(4) 0.1171(3) 0.3385(10) 0.126(5) Uani 1 1 d U . . H11B H 0.1726 0.1164 0.3096 0.151 Uiso 1 1 calc R . . C114 C 0.2063(4) 0.0976(3) 0.3279(9) 0.120(5) Uani 1 1 d DU . . C115 C 0.2290(3) 0.1010(3) 0.3696(8) 0.104(4) Uani 1 1 d U . . H11C H 0.2424 0.0882 0.3634 0.124 Uiso 1 1 calc R . . C116 C 0.2340(3) 0.1219(3) 0.4205(8) 0.087(4) Uani 1 1 d U . . C117 C 0.2598(3) 0.1267(3) 0.4624(8) 0.086(3) Uani 1 1 d U . . C118 C 0.2798(3) 0.1104(3) 0.4588(8) 0.098(4) Uani 1 1 d U . . H11D H 0.2788 0.0948 0.4283 0.117 Uiso 1 1 calc R . . C119 C 0.3034(3) 0.1168(3) 0.5025(9) 0.104(4) Uani 1 1 d DU . . C120 C 0.3041(3) 0.1400(3) 0.5463(8) 0.100(4) Uani 1 1 d U . . H12A H 0.3193 0.1458 0.5737 0.120 Uiso 1 1 calc R . . C121 C 0.2813(3) 0.1537(3) 0.5463(8) 0.092(4) Uani 1 1 d U . . H12B H 0.2809 0.1693 0.5770 0.111 Uiso 1 1 calc R . . N122 N 0.2585(2) 0.14721(19) 0.5062(6) 0.081(2) Uani 1 1 d U . . C123 C 0.2012(4) 0.0720(3) 0.2731(10) 0.162(6) Uani 1 1 d DU . . C124 C 0.2252(4) 0.0568(5) 0.2556(15) 0.268(12) Uani 1 1 d DU . . H12C H 0.2234 0.0484 0.2034 0.402 Uiso 1 1 calc R . . H12D H 0.2276 0.0433 0.2963 0.402 Uiso 1 1 calc R . . H12E H 0.2403 0.0686 0.2553 0.402 Uiso 1 1 calc R . . C125 C 0.1817(5) 0.0534(4) 0.3233(12) 0.230(10) Uani 1 1 d DU . . H12F H 0.1902 0.0365 0.3337 0.345 Uiso 1 1 calc R . . H12G H 0.1655 0.0504 0.2928 0.345 Uiso 1 1 calc R . . H12H H 0.1773 0.0619 0.3738 0.345 Uiso 1 1 calc R . . C126 C 0.1858(4) 0.0822(3) 0.2049(9) 0.157(7) Uani 1 1 d DU . . H12I H 0.1776 0.0989 0.2197 0.235 Uiso 1 1 calc R . . H12J H 0.1721 0.0695 0.1907 0.235 Uiso 1 1 calc R . . H12K H 0.1974 0.0849 0.1594 0.235 Uiso 1 1 calc R . . C127 C 0.3280(3) 0.0958(3) 0.5010(10) 0.139(5) Uani 1 1 d DU . . C128 C 0.3308(4) 0.0878(4) 0.4154(10) 0.199(9) Uani 1 1 d DU . . H12L H 0.3401 0.1016 0.3863 0.298 Uiso 1 1 calc R . . H12M H 0.3134 0.0853 0.3921 0.298 Uiso 1 1 calc R . . H12N H 0.3407 0.0714 0.4121 0.298 Uiso 1 1 calc R . . C129 C 0.3204(4) 0.0727(3) 0.5571(11) 0.184(8) Uani 1 1 d DU . . H12O H 0.3038 0.0650 0.5395 0.276 Uiso 1 1 calc R . . H12P H 0.3186 0.0792 0.6115 0.276 Uiso 1 1 calc R . . H12Q H 0.3342 0.0592 0.5554 0.276 Uiso 1 1 calc R . . C130 C 0.3505(3) 0.1104(4) 0.5370(11) 0.174(7) Uani 1 1 d DU . . H13A H 0.3663 0.0995 0.5353 0.261 Uiso 1 1 calc R . . H13B H 0.3464 0.1148 0.5923 0.261 Uiso 1 1 calc R . . H13C H 0.3536 0.1266 0.5070 0.261 Uiso 1 1 calc R . . C131 C 0.2069(2) 0.1510(2) 0.5980(7) 0.084(3) Uani 1 1 d U . . H13D H 0.1979 0.1637 0.6334 0.100 Uiso 1 1 calc R . . H13E H 0.1934 0.1394 0.5750 0.100 Uiso 1 1 calc R . . C132 C 0.22523(16) 0.13476(18) 0.6469(5) 0.082(3) Uani 1 1 d GU . . C133 C 0.22809(17) 0.10818(18) 0.6308(5) 0.095(4) Uani 1 1 d GU . . H13F H 0.2178 0.1002 0.5905 0.114 Uiso 1 1 calc R . . C134 C 0.24600(19) 0.09331(14) 0.6738(6) 0.108(4) Uani 1 1 d GU . . H13G H 0.2480 0.0751 0.6629 0.129 Uiso 1 1 calc R . . C135 C 0.26104(16) 0.10503(18) 0.7328(5) 0.095(4) Uani 1 1 d GU . . C136 C 0.25818(17) 0.13162(19) 0.7488(5) 0.101(4) Uani 1 1 d GU . . H13H H 0.2685 0.1396 0.7891 0.121 Uiso 1 1 calc R . . C137 C 0.24027(18) 0.14649(13) 0.7058(5) 0.090(4) Uani 1 1 d GU . . H13I H 0.2383 0.1647 0.7168 0.109 Uiso 1 1 calc R . . C138 C 0.2796(4) 0.0903(4) 0.7831(11) 0.129(6) Uani 1 1 d U . . O139 O 0.2752(2) 0.0656(2) 0.7869(7) 0.143(4) Uani 1 1 d U . . N140 N 0.3010(3) 0.0982(3) 0.8107(10) 0.150(5) Uani 1 1 d U . . H14A H 0.3050 0.1141 0.7950 0.181 Uiso 1 1 calc R . . C141 C 0.3207(4) 0.0867(4) 0.8631(13) 0.184(8) Uani 1 1 d DU . . C142 C 0.3382(5) 0.1097(5) 0.8962(14) 0.235(11) Uani 1 1 d DU . . H14B H 0.3439 0.1208 0.8521 0.352 Uiso 1 1 calc R . . H14C H 0.3536 0.1023 0.9230 0.352 Uiso 1 1 calc R . . H14D H 0.3280 0.1201 0.9339 0.352 Uiso 1 1 calc R . . C143 C 0.3085(5) 0.0737(5) 0.9428(13) 0.215(9) Uani 1 1 d DU . . H14E H 0.3025 0.0876 0.9786 0.322 Uiso 1 1 calc R . . H14F H 0.3221 0.0633 0.9694 0.322 Uiso 1 1 calc R . . H14G H 0.2938 0.0624 0.9286 0.322 Uiso 1 1 calc R . . C144 C 0.3369(4) 0.0680(5) 0.8039(16) 0.226(9) Uani 1 1 d DU . . H14H H 0.3300 0.0501 0.8072 0.339 Uiso 1 1 calc R . . H14I H 0.3555 0.0681 0.8191 0.339 Uiso 1 1 calc R . . H14J H 0.3351 0.0745 0.7494 0.339 Uiso 1 1 calc R . . N151 N 0.24248(14) 0.19342(13) 0.4089(4) 0.073(2) Uani 1 1 d GU . . C152 C 0.26551(14) 0.20735(14) 0.4220(3) 0.081(3) Uani 1 1 d GU . . H15A H 0.2732 0.2075 0.4733 0.098 Uiso 1 1 calc R . . C153 C 0.27724(12) 0.22100(14) 0.3600(4) 0.072(3) Uani 1 1 d GU . . H15B H 0.2930 0.2305 0.3690 0.086 Uiso 1 1 calc R . . C154 C 0.26594(15) 0.22073(14) 0.2849(4) 0.076(3) Uani 1 1 d GU . . C155 C 0.24291(15) 0.20681(15) 0.2718(3) 0.073(3) Uani 1 1 d GU . . H15D H 0.2352 0.2066 0.2204 0.088 Uiso 1 1 calc R . . C156 C 0.23118(12) 0.19315(14) 0.3338(4) 0.072(3) Uani 1 1 d GU . . H15E H 0.2154 0.1836 0.3248 0.087 Uiso 1 1 calc R . . Pt2 Pt 0.209886(10) -0.152072(10) 1.19163(3) 0.07710(17) Uani 1 1 d U . . C201 C 0.1913(2) -0.1301(2) 1.2757(7) 0.085(3) Uani 1 1 d U . . H20A H 0.1734 -0.1261 1.2579 0.127 Uiso 1 1 calc R . . H20B H 0.2009 -0.1136 1.2837 0.127 Uiso 1 1 calc R . . H20C H 0.1906 -0.1398 1.3257 0.127 Uiso 1 1 calc R . . C202 C 0.1772(2) -0.1737(2) 1.1864(7) 0.081(3) Uani 1 1 d U . . H20D H 0.1660 -0.1696 1.2320 0.122 Uiso 1 1 calc R . . H20E H 0.1818 -0.1924 1.1876 0.122 Uiso 1 1 calc R . . H20F H 0.1678 -0.1698 1.1371 0.122 Uiso 1 1 calc R . . N211 N 0.23239(19) -0.17300(19) 1.1034(5) 0.069(2) Uani 1 1 d U . . C212 C 0.2225(3) -0.1931(2) 1.0634(7) 0.073(3) Uani 1 1 d U . . H21A H 0.2052 -0.1993 1.0742 0.088 Uiso 1 1 calc R . . C213 C 0.2376(3) -0.2047(2) 1.0067(8) 0.084(3) Uani 1 1 d U . . H21B H 0.2303 -0.2189 0.9774 0.101 Uiso 1 1 calc R . . C214 C 0.2631(3) -0.1969(2) 0.9891(7) 0.078(3) Uani 1 1 d DU . . C215 C 0.2707(3) -0.1777(2) 1.0361(8) 0.083(4) Uani 1 1 d U . . H21C H 0.2884 -0.1723 1.0315 0.099 Uiso 1 1 calc R . . C216 C 0.2558(3) -0.1650(2) 1.0905(7) 0.068(3) Uani 1 1 d U . . C217 C 0.2652(3) -0.1420(2) 1.1400(7) 0.066(3) Uani 1 1 d U . . C218 C 0.2893(3) -0.1300(3) 1.1342(8) 0.101(4) Uani 1 1 d U . . H21D H 0.3013 -0.1370 1.0968 0.122 Uiso 1 1 calc R . . C219 C 0.2977(3) -0.1084(2) 1.1781(9) 0.092(4) Uani 1 1 d DU . . C220 C 0.2768(3) -0.0992(3) 1.2290(9) 0.105(4) Uani 1 1 d U . . H22A H 0.2799 -0.0838 1.2595 0.126 Uiso 1 1 calc R . . C221 C 0.2519(3) -0.1115(3) 1.2364(8) 0.089(4) Uani 1 1 d U . . H22B H 0.2394 -0.1058 1.2743 0.107 Uiso 1 1 calc R . . N222 N 0.24729(18) -0.13109(19) 1.1879(6) 0.076(2) Uani 1 1 d U . . C223 C 0.2822(3) -0.2106(3) 0.9257(7) 0.105(4) Uani 1 1 d DU . . C224 C 0.3035(3) -0.1927(3) 0.8992(9) 0.137(6) Uani 1 1 d DU . . H22C H 0.3194 -0.1961 0.9303 0.205 Uiso 1 1 calc R . . H22D H 0.2980 -0.1745 0.9069 0.205 Uiso 1 1 calc R . . H22E H 0.3072 -0.1958 0.8428 0.205 Uiso 1 1 calc R . . C225 C 0.2630(4) -0.2157(4) 0.8530(10) 0.211(9) Uani 1 1 d DU . . H22F H 0.2479 -0.2039 0.8566 0.317 Uiso 1 1 calc R . . H22G H 0.2569 -0.2340 0.8545 0.317 Uiso 1 1 calc R . . H22H H 0.2723 -0.2126 0.8031 0.317 Uiso 1 1 calc R . . C226 C 0.2906(3) -0.2368(3) 0.9599(10) 0.139(6) Uani 1 1 d DU . . H22I H 0.3044 -0.2443 0.9267 0.209 Uiso 1 1 calc R . . H22J H 0.2755 -0.2487 0.9611 0.209 Uiso 1 1 calc R . . H22K H 0.2972 -0.2342 1.0140 0.209 Uiso 1 1 calc R . . C227 C 0.3279(3) -0.0982(3) 1.1812(11) 0.156(6) Uani 1 1 d DU . . C228 C 0.3293(4) -0.0748(4) 1.2326(15) 0.253(13) Uani 1 1 d DU . . H22L H 0.3294 -0.0589 1.1996 0.379 Uiso 1 1 calc R . . H22M H 0.3454 -0.0754 1.2643 0.379 Uiso 1 1 calc R . . H22N H 0.3141 -0.0744 1.2681 0.379 Uiso 1 1 calc R . . C229 C 0.3488(4) -0.1193(4) 1.2133(13) 0.235(10) Uani 1 1 d DU . . H22O H 0.3652 -0.1104 1.2272 0.352 Uiso 1 1 calc R . . H22P H 0.3522 -0.1323 1.1719 0.352 Uiso 1 1 calc R . . H22Q H 0.3417 -0.1280 1.2605 0.352 Uiso 1 1 calc R . . C230 C 0.3343(4) -0.0947(4) 1.0948(10) 0.187(8) Uani 1 1 d DU . . H23A H 0.3363 -0.0760 1.0830 0.281 Uiso 1 1 calc R . . H23B H 0.3201 -0.1021 1.0625 0.281 Uiso 1 1 calc R . . H23C H 0.3507 -0.1039 1.0825 0.281 Uiso 1 1 calc R . . C231 C 0.2219(2) -0.1785(2) 1.2768(6) 0.076(3) Uani 1 1 d U . . H23D H 0.2075 -0.1809 1.3152 0.091 Uiso 1 1 calc R . . H23E H 0.2250 -0.1956 1.2507 0.091 Uiso 1 1 calc R . . C232 C 0.24635(14) -0.17112(16) 1.3224(5) 0.077(3) Uani 1 1 d GU . . C233 C 0.27068(17) -0.17979(14) 1.2960(4) 0.082(3) Uani 1 1 d GU . . H23F H 0.2718 -0.1913 1.2517 0.098 Uiso 1 1 calc R . . C234 C 0.29339(13) -0.17167(16) 1.3345(5) 0.078(3) Uani 1 1 d GU . . H23G H 0.3100 -0.1776 1.3164 0.094 Uiso 1 1 calc R . . C235 C 0.29177(14) -0.15488(16) 1.3993(5) 0.079(3) Uani 1 1 d GU . . C236 C 0.26744(17) -0.14621(15) 1.4257(4) 0.084(4) Uani 1 1 d GU . . H23H H 0.2663 -0.1347 1.4701 0.101 Uiso 1 1 calc R . . C237 C 0.24473(13) -0.15433(17) 1.3873(5) 0.085(4) Uani 1 1 d GU . . H23I H 0.2281 -0.1484 1.4053 0.102 Uiso 1 1 calc R . . C238 C 0.3164(3) -0.1464(3) 1.4364(9) 0.096(4) Uani 1 1 d U . . O239 O 0.33670(19) -0.1597(2) 1.4412(6) 0.105(3) Uani 1 1 d U . . N240 N 0.3161(2) -0.1231(2) 1.4773(7) 0.122(4) Uani 1 1 d U . . H24A H 0.3011 -0.1146 1.4766 0.147 Uiso 1 1 calc R . . C241 C 0.3395(3) -0.1090(4) 1.5267(11) 0.128(5) Uani 1 1 d U . . C242 C 0.3434(4) -0.1301(4) 1.5942(11) 0.175(7) Uani 1 1 d U . . H24B H 0.3612 -0.1371 1.5914 0.262 Uiso 1 1 calc R . . H24C H 0.3307 -0.1443 1.5870 0.262 Uiso 1 1 calc R . . H24D H 0.3406 -0.1218 1.6461 0.262 Uiso 1 1 calc R . . C243 C 0.3280(3) -0.0823(3) 1.5548(12) 0.156(7) Uani 1 1 d U . . H24E H 0.3416 -0.0724 1.5827 0.234 Uiso 1 1 calc R . . H24F H 0.3132 -0.0855 1.5908 0.234 Uiso 1 1 calc R . . H24G H 0.3219 -0.0723 1.5087 0.234 Uiso 1 1 calc R . . C244 C 0.3622(4) -0.1059(4) 1.4659(13) 0.184(8) Uani 1 1 d U . . H24H H 0.3556 -0.0972 1.4180 0.277 Uiso 1 1 calc R . . H24I H 0.3690 -0.1233 1.4517 0.277 Uiso 1 1 calc R . . H24J H 0.3762 -0.0954 1.4895 0.277 Uiso 1 1 calc R . . N251 N 0.19634(16) -0.12532(14) 1.1002(4) 0.090(3) Uani 1 1 d GU . . C252 C 0.19728(17) -0.09837(16) 1.1122(4) 0.089(4) Uani 1 1 d GU . . H25A H 0.2025 -0.0916 1.1623 0.106 Uiso 1 1 calc R . . C253 C 0.19056(18) -0.08138(12) 1.0510(5) 0.102(4) Uani 1 1 d GU . . H25B H 0.1912 -0.0630 1.0592 0.122 Uiso 1 1 calc R . . C254 C 0.18289(18) -0.09133(16) 0.9777(4) 0.086(4) Uani 1 1 d GU . . C255 C 0.18194(18) -0.11828(18) 0.9657(4) 0.103(4) Uani 1 1 d GU . . H25C H 0.1767 -0.1251 0.9156 0.124 Uiso 1 1 calc R . . C256 C 0.18867(17) -0.13528(12) 1.0269(5) 0.093(4) Uani 1 1 d GU . . H25D H 0.1880 -0.1537 1.0187 0.111 Uiso 1 1 calc R . . Pt3 Pt 0.166288(16) -0.010561(11) 0.68533(4) 0.1187(3) Uani 1 1 d U . . C301 C 0.1260(3) -0.0076(3) 0.7005(9) 0.120(4) Uani 1 1 d U . . H30A H 0.1197 0.0088 0.6767 0.179 Uiso 1 1 calc R . . H30B H 0.1218 -0.0077 0.7573 0.179 Uiso 1 1 calc R . . H30C H 0.1174 -0.0225 0.6746 0.179 Uiso 1 1 calc R . . C302 C 0.1589(4) -0.0399(3) 0.6032(9) 0.138(5) Uani 1 1 d U . . H30D H 0.1508 -0.0323 0.5558 0.207 Uiso 1 1 calc R . . H30E H 0.1470 -0.0529 0.6265 0.207 Uiso 1 1 calc R . . H30F H 0.1754 -0.0484 0.5884 0.207 Uiso 1 1 calc R . . N311 N 0.2088(3) -0.0100(2) 0.6870(8) 0.120(3) Uani 1 1 d U . . C312 C 0.2246(4) -0.0261(3) 0.6487(11) 0.126(5) Uani 1 1 d U . . H31A H 0.2162 -0.0387 0.6156 0.151 Uiso 1 1 calc R . . C313 C 0.2486(4) -0.0271(4) 0.6501(10) 0.119(5) Uani 1 1 d U . . H31B H 0.2583 -0.0400 0.6216 0.143 Uiso 1 1 calc R . . C314 C 0.2599(3) -0.0091(3) 0.6941(11) 0.128(4) Uani 1 1 d DU . . C315 C 0.2453(4) 0.0103(3) 0.7374(8) 0.104(4) Uani 1 1 d U . . H31C H 0.2538 0.0232 0.7691 0.125 Uiso 1 1 calc R . . C316 C 0.2210(4) 0.0093(3) 0.7308(9) 0.106(4) Uani 1 1 d U . . C317 C 0.2005(4) 0.0264(3) 0.7700(10) 0.112(4) Uani 1 1 d U . . C318 C 0.2101(3) 0.0462(3) 0.8210(9) 0.115(5) Uani 1 1 d U . . H31D H 0.2284 0.0490 0.8275 0.138 Uiso 1 1 calc R . . C319 C 0.1925(4) 0.0609(3) 0.8597(9) 0.107(4) Uani 1 1 d DU . . C320 C 0.1664(4) 0.0575(3) 0.8531(10) 0.121(5) Uani 1 1 d U . . H32A H 0.1542 0.0682 0.8805 0.145 Uiso 1 1 calc R . . C321 C 0.1581(4) 0.0362(3) 0.8013(10) 0.137(5) Uani 1 1 d U . . H32B H 0.1399 0.0331 0.7937 0.164 Uiso 1 1 calc R . . N322 N 0.1761(3) 0.0204(2) 0.7630(7) 0.110(3) Uani 1 1 d U . . C323 C 0.2910(4) -0.0050(4) 0.6997(12) 0.139(5) Uani 1 1 d DU . . C324 C 0.3104(4) -0.0266(4) 0.6605(11) 0.178(8) Uani 1 1 d U . . H32C H 0.3122 -0.0232 0.6036 0.268 Uiso 1 1 calc R . . H32D H 0.3030 -0.0442 0.6683 0.268 Uiso 1 1 calc R . . H32E H 0.3276 -0.0256 0.6860 0.268 Uiso 1 1 calc R . . C325 C 0.3023(3) -0.0005(3) 0.7897(10) 0.152(6) Uani 1 1 d U . . H32F H 0.3215 0.0010 0.7878 0.229 Uiso 1 1 calc R . . H32G H 0.2974 -0.0153 0.8233 0.229 Uiso 1 1 calc R . . H32H H 0.2950 0.0157 0.8118 0.229 Uiso 1 1 calc R . . C326 C 0.2992(3) 0.0197(3) 0.6560(12) 0.154(7) Uani 1 1 d U . . H32I H 0.2910 0.0200 0.6033 0.232 Uiso 1 1 calc R . . H32J H 0.3183 0.0200 0.6502 0.232 Uiso 1 1 calc R . . H32K H 0.2935 0.0352 0.6861 0.232 Uiso 1 1 calc R . . C327 C 0.1996(3) 0.0851(3) 0.9193(9) 0.135(5) Uani 1 1 d DU . . C328 C 0.1797(5) 0.0875(5) 0.9860(12) 0.247(11) Uani 1 1 d DU . . H32L H 0.1888 0.0913 1.0359 0.371 Uiso 1 1 calc R . . H32M H 0.1701 0.0709 0.9911 0.371 Uiso 1 1 calc R . . H32N H 0.1674 0.1017 0.9741 0.371 Uiso 1 1 calc R . . C329 C 0.2271(4) 0.0808(4) 0.9570(12) 0.216(10) Uani 1 1 d DU . . H32O H 0.2287 0.0915 1.0051 0.324 Uiso 1 1 calc R . . H32P H 0.2407 0.0860 0.9189 0.324 Uiso 1 1 calc R . . H32Q H 0.2293 0.0623 0.9707 0.324 Uiso 1 1 calc R . . C330 C 0.1988(4) 0.1097(3) 0.8683(9) 0.143(6) Uani 1 1 d DU . . H33A H 0.1815 0.1181 0.8733 0.215 Uiso 1 1 calc R . . H33B H 0.2019 0.1050 0.8127 0.215 Uiso 1 1 calc R . . H33C H 0.2124 0.1220 0.8861 0.215 Uiso 1 1 calc R . . C331 C 0.1612(3) 0.0141(3) 0.5913(8) 0.112(4) Uani 1 1 d U . . H33D H 0.1484 0.0064 0.5537 0.135 Uiso 1 1 calc R . . H33E H 0.1542 0.0311 0.6101 0.135 Uiso 1 1 calc R . . C332 C 0.18924(18) 0.0187(2) 0.5464(6) 0.106(4) Uani 1 1 d GU . . C333 C 0.2063(2) 0.03890(17) 0.5664(5) 0.123(5) Uani 1 1 d GU . . H33F H 0.2018 0.0508 0.6075 0.148 Uiso 1 1 calc R . . C334 C 0.2300(2) 0.04166(16) 0.5263(6) 0.095(4) Uani 1 1 d GU . . H33G H 0.2416 0.0555 0.5399 0.114 Uiso 1 1 calc R . . C335 C 0.23656(18) 0.0242(2) 0.4662(6) 0.113(5) Uani 1 1 d GU . . C336 C 0.2195(2) 0.00397(18) 0.4462(5) 0.123(5) Uani 1 1 d GU . . H33H H 0.2240 -0.0080 0.4051 0.148 Uiso 1 1 calc R . . C337 C 0.1959(2) 0.00122(16) 0.4863(6) 0.115(5) Uani 1 1 d GU . . H33I H 0.1842 -0.0126 0.4726 0.138 Uiso 1 1 calc R . . C338 C 0.2610(5) 0.0271(5) 0.4281(13) 0.158(7) Uani 1 1 d U . . O339 O 0.2718(3) 0.0499(2) 0.4230(9) 0.157(5) Uani 1 1 d U . . N340 N 0.2742(4) 0.0063(3) 0.3911(11) 0.190(7) Uani 1 1 d U . . H34A H 0.2651 -0.0082 0.3877 0.228 Uiso 1 1 calc R . . C341 C 0.3014(5) 0.0047(5) 0.3562(17) 0.191(8) Uani 1 1 d U . . C342 C 0.3037(6) -0.0244(5) 0.353(3) 0.37(2) Uani 1 1 d U . . H34B H 0.2927 -0.0312 0.3096 0.554 Uiso 1 1 calc R . . H34C H 0.2980 -0.0320 0.4032 0.554 Uiso 1 1 calc R . . H34D H 0.3221 -0.0293 0.3428 0.554 Uiso 1 1 calc R . . C343 C 0.2965(5) 0.0257(6) 0.2832(16) 0.273(13) Uani 1 1 d U . . H34E H 0.3083 0.0215 0.2389 0.409 Uiso 1 1 calc R . . H34F H 0.3002 0.0435 0.3021 0.409 Uiso 1 1 calc R . . H34G H 0.2783 0.0246 0.2654 0.409 Uiso 1 1 calc R . . C344 C 0.3244(5) 0.0158(6) 0.416(2) 0.282(15) Uani 1 1 d U . . H34H H 0.3267 0.0036 0.4604 0.423 Uiso 1 1 calc R . . H34I H 0.3193 0.0330 0.4363 0.423 Uiso 1 1 calc R . . H34J H 0.3409 0.0173 0.3866 0.423 Uiso 1 1 calc R . . N351 N 0.16828(18) -0.03865(16) 0.7817(5) 0.102(3) Uani 1 1 d GU . . C352 C 0.16057(18) -0.03177(15) 0.8581(6) 0.115(5) Uani 1 1 d GU . . H35A H 0.1521 -0.0155 0.8673 0.138 Uiso 1 1 calc R . . C353 C 0.1653(2) -0.0487(2) 0.9211(4) 0.110(5) Uani 1 1 d GU . . H35B H 0.1600 -0.0440 0.9733 0.132 Uiso 1 1 calc R . . C354 C 0.1778(2) -0.07258(18) 0.9077(5) 0.125(5) Uani 1 1 d GU . . C355 C 0.1855(2) -0.07945(15) 0.8313(6) 0.118(5) Uani 1 1 d GU . . H35C H 0.1940 -0.0957 0.8222 0.141 Uiso 1 1 calc R . . C356 C 0.1807(2) -0.06249(19) 0.7683(4) 0.131(6) Uani 1 1 d GU . . H35D H 0.1860 -0.0672 0.7161 0.158 Uiso 1 1 calc R . . P400 P 0.06984(9) 0.25074(13) 0.5521(3) 0.1352(18) Uani 1 1 d U . . F401 F 0.05528(18) 0.2455(2) 0.6348(6) 0.156(3) Uani 1 1 d U . . F402 F 0.09468(15) 0.23330(19) 0.5839(5) 0.128(3) Uani 1 1 d U . . F403 F 0.05807(17) 0.2242(2) 0.5121(6) 0.169(3) Uani 1 1 d U . . F404 F 0.04536(16) 0.2676(3) 0.5223(6) 0.176(4) Uani 1 1 d U . . F405 F 0.08201(17) 0.2773(2) 0.5924(5) 0.143(3) Uani 1 1 d U . . F406 F 0.08506(17) 0.2573(2) 0.4700(5) 0.142(3) Uani 1 1 d U . . P500 P 0.19710(10) 0.16463(9) 1.1122(3) 0.1156(15) Uani 1 1 d U . . F501 F 0.19563(19) 0.16384(16) 1.0159(5) 0.136(3) Uani 1 1 d U . . F502 F 0.17913(19) 0.19111(19) 1.1119(6) 0.148(3) Uani 1 1 d U . . F503 F 0.22325(19) 0.18402(19) 1.1038(5) 0.144(3) Uani 1 1 d U . . F504 F 0.2153(2) 0.13753(18) 1.1071(6) 0.148(3) Uani 1 1 d U . . F505 F 0.17292(19) 0.1466(2) 1.1193(7) 0.166(4) Uani 1 1 d U . . F506 F 0.1992(2) 0.1661(2) 1.2048(5) 0.155(3) Uani 1 1 d U . . P600 P 0.32408(13) 0.17592(13) 0.7500 0.130(2) Uani 1 2 d SU . . F601 F 0.32112(18) 0.20481(18) 0.7849(5) 0.141(3) Uani 1 1 d U . . F602 F 0.35354(19) 0.17300(19) 0.7845(5) 0.150(3) Uani 1 1 d U . . F603 F 0.31377(18) 0.16566(19) 0.8344(5) 0.140(3) Uani 1 1 d U . . Cl Cl 0.24770(18) -0.24223(14) 1.1827(7) 0.152(4) 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 Pt1 0.0976(4) 0.0712(3) 0.0580(3) -0.0011(3) 0.0046(3) -0.0069(3) C101 0.075(8) 0.075(7) 0.065(6) 0.004(5) 0.012(6) -0.010(6) C102 0.082(6) 0.093(8) 0.069(8) 0.002(7) 0.004(6) -0.011(5) N111 0.101(7) 0.090(7) 0.076(7) -0.007(5) 0.009(6) -0.021(5) C112 0.092(9) 0.085(10) 0.111(11) -0.011(7) 0.005(7) -0.011(7) C113 0.146(13) 0.120(13) 0.113(13) -0.027(9) -0.025(10) -0.009(9) C114 0.165(14) 0.104(10) 0.090(11) -0.017(8) -0.022(10) 0.008(8) C115 0.147(12) 0.086(9) 0.078(10) -0.007(7) -0.001(8) -0.020(8) C116 0.104(9) 0.082(9) 0.074(9) -0.004(7) 0.007(7) -0.002(7) C117 0.102(8) 0.085(9) 0.070(9) -0.011(7) 0.022(7) 0.001(6) C118 0.098(9) 0.091(10) 0.104(11) -0.012(8) 0.009(8) 0.001(7) C119 0.099(8) 0.120(10) 0.094(11) -0.007(8) 0.017(8) -0.001(7) C120 0.083(8) 0.151(12) 0.065(9) -0.023(8) 0.004(7) 0.001(8) C121 0.092(8) 0.114(11) 0.070(9) -0.001(7) 0.011(7) -0.005(7) N122 0.101(6) 0.073(6) 0.069(7) -0.003(5) 0.000(5) -0.001(5) C123 0.194(18) 0.159(15) 0.132(15) -0.058(10) -0.045(11) -0.011(9) C124 0.32(2) 0.23(3) 0.26(3) -0.15(2) -0.052(18) 0.084(17) C125 0.37(3) 0.139(16) 0.18(2) 0.032(15) -0.078(19) -0.073(16) C126 0.242(19) 0.147(15) 0.080(11) -0.022(9) -0.025(11) -0.052(12) C127 0.101(10) 0.167(13) 0.150(13) -0.027(10) 0.004(11) 0.023(8) C128 0.181(19) 0.22(2) 0.199(14) -0.090(14) 0.060(15) 0.014(16) C129 0.24(2) 0.108(12) 0.206(18) -0.016(11) -0.053(16) 0.014(11) C130 0.126(11) 0.182(18) 0.214(19) -0.014(14) -0.028(13) 0.010(11) C131 0.088(9) 0.075(8) 0.087(7) -0.001(6) 0.009(5) -0.009(6) C132 0.093(9) 0.090(8) 0.062(8) 0.008(6) 0.009(6) -0.012(7) C133 0.135(12) 0.089(8) 0.061(8) 0.001(7) -0.003(7) 0.002(8) C134 0.104(12) 0.109(10) 0.109(12) -0.028(8) -0.004(7) 0.021(8) C135 0.100(10) 0.086(8) 0.099(10) -0.009(7) 0.002(7) -0.002(8) C136 0.106(11) 0.102(8) 0.094(10) -0.008(8) -0.002(7) -0.001(8) C137 0.105(11) 0.090(9) 0.077(10) 0.000(7) 0.007(6) -0.006(7) C138 0.146(14) 0.111(9) 0.130(15) 0.012(12) -0.023(10) 0.005(10) O139 0.156(10) 0.119(8) 0.152(11) 0.022(8) -0.032(8) -0.002(8) N140 0.157(13) 0.141(11) 0.154(12) 0.006(10) -0.047(10) -0.005(9) C141 0.16(2) 0.19(2) 0.20(2) 0.001(13) -0.061(12) 0.016(11) C142 0.25(3) 0.23(2) 0.22(2) -0.013(16) -0.132(19) 0.000(16) C143 0.27(3) 0.20(2) 0.175(17) 0.018(14) -0.068(16) 0.058(16) C144 0.18(2) 0.23(2) 0.27(3) -0.026(19) -0.033(18) 0.029(14) N151 0.085(7) 0.066(6) 0.068(5) -0.002(5) 0.000(5) 0.000(5) C152 0.090(9) 0.093(10) 0.061(7) -0.003(7) 0.004(6) -0.015(6) C153 0.101(9) 0.069(8) 0.047(6) 0.004(6) 0.007(6) -0.004(6) C154 0.067(8) 0.098(10) 0.062(6) -0.005(6) 0.007(5) -0.005(6) C155 0.083(8) 0.068(9) 0.069(7) 0.003(6) -0.007(6) 0.009(6) C156 0.070(8) 0.084(9) 0.063(6) 0.013(6) 0.000(5) -0.004(6) Pt2 0.0916(4) 0.0748(3) 0.0649(3) -0.0019(3) 0.0025(3) 0.0043(3) C201 0.088(8) 0.087(8) 0.079(7) 0.000(6) 0.008(6) 0.020(6) C202 0.093(7) 0.086(7) 0.066(8) -0.003(7) 0.016(6) 0.008(6) N211 0.069(6) 0.070(6) 0.067(6) 0.005(4) 0.002(5) -0.008(5) C212 0.076(8) 0.074(9) 0.070(9) 0.004(6) -0.007(6) -0.005(6) C213 0.109(8) 0.080(9) 0.062(8) -0.001(7) -0.007(7) -0.008(7) C214 0.105(8) 0.065(7) 0.064(7) 0.003(5) 0.007(7) -0.015(6) C215 0.088(8) 0.068(9) 0.091(10) -0.016(6) 0.006(7) 0.011(7) C216 0.081(7) 0.071(8) 0.052(7) 0.005(5) 0.008(6) -0.006(6) C217 0.084(7) 0.049(7) 0.065(8) -0.008(5) -0.005(6) 0.011(5) C218 0.100(9) 0.126(12) 0.078(9) -0.018(8) 0.017(8) -0.019(8) C219 0.118(8) 0.063(8) 0.095(10) 0.005(7) 0.003(7) -0.007(6) C220 0.108(9) 0.091(10) 0.116(12) -0.011(8) -0.010(8) -0.001(7) C221 0.113(9) 0.074(9) 0.080(9) -0.019(6) 0.003(8) -0.002(7) N222 0.084(5) 0.079(6) 0.066(6) -0.012(5) 0.006(5) 0.009(5) C223 0.136(11) 0.098(9) 0.082(9) -0.013(7) 0.015(7) -0.012(8) C224 0.182(14) 0.120(12) 0.108(12) 0.013(10) 0.075(10) -0.003(10) C225 0.27(2) 0.26(2) 0.102(12) -0.077(14) -0.036(12) 0.004(17) C226 0.156(15) 0.085(9) 0.178(16) -0.003(9) 0.046(11) 0.012(9) C227 0.130(9) 0.159(15) 0.177(15) -0.028(13) 0.027(12) -0.047(9) C228 0.153(19) 0.29(2) 0.31(3) -0.17(2) 0.010(19) -0.082(15) C229 0.133(13) 0.33(3) 0.24(2) 0.00(2) -0.010(17) 0.010(17) C230 0.172(18) 0.19(2) 0.196(15) -0.008(14) 0.052(14) -0.083(15) C231 0.087(7) 0.081(8) 0.059(6) -0.008(5) 0.022(5) 0.007(6) C232 0.098(7) 0.072(8) 0.061(7) 0.008(5) 0.007(6) -0.005(7) C233 0.096(7) 0.082(9) 0.068(8) 0.006(6) -0.004(6) 0.013(7) C234 0.091(7) 0.075(9) 0.068(8) 0.002(6) -0.007(6) 0.021(7) C235 0.091(7) 0.058(8) 0.088(9) -0.003(6) -0.003(7) 0.011(7) C236 0.102(7) 0.085(10) 0.065(8) -0.013(7) -0.002(7) 0.014(8) C237 0.092(8) 0.095(10) 0.068(8) -0.019(6) -0.006(7) 0.017(8) C238 0.102(8) 0.088(10) 0.097(11) -0.010(8) -0.006(9) 0.000(8) O239 0.092(6) 0.116(8) 0.107(7) -0.027(6) -0.002(6) 0.005(6) N240 0.124(9) 0.111(9) 0.131(10) -0.039(7) -0.018(7) 0.008(7) C241 0.099(11) 0.128(12) 0.155(15) -0.045(8) -0.023(8) 0.004(9) C242 0.22(2) 0.171(15) 0.135(14) -0.047(10) -0.063(12) 0.025(15) C243 0.155(16) 0.124(11) 0.189(18) -0.067(11) 0.011(13) -0.021(10) C244 0.154(14) 0.175(18) 0.22(2) -0.076(14) 0.036(13) -0.029(13) N251 0.117(8) 0.074(6) 0.080(6) -0.003(5) -0.008(6) 0.000(6) C252 0.117(11) 0.066(6) 0.083(8) -0.006(6) 0.007(8) 0.033(8) C253 0.136(13) 0.077(8) 0.093(8) 0.003(6) -0.013(9) -0.008(9) C254 0.099(10) 0.079(7) 0.080(7) -0.007(6) 0.008(7) 0.023(8) C255 0.139(13) 0.082(7) 0.088(8) -0.005(6) -0.010(8) 0.008(10) C256 0.106(10) 0.084(8) 0.088(8) -0.011(6) -0.019(8) 0.020(8) Pt3 0.2070(7) 0.0668(4) 0.0824(4) 0.0011(3) -0.0326(5) 0.0029(4) C301 0.171(6) 0.091(10) 0.097(10) 0.023(8) -0.035(7) -0.021(7) C302 0.220(14) 0.084(8) 0.110(9) -0.009(7) -0.033(11) -0.020(10) N311 0.188(6) 0.088(8) 0.084(8) -0.005(6) -0.016(6) 0.002(6) C312 0.207(9) 0.063(10) 0.108(13) -0.003(7) -0.033(14) 0.024(12) C313 0.201(10) 0.091(12) 0.067(10) 0.000(7) -0.013(13) 0.020(12) C314 0.178(9) 0.116(12) 0.092(12) -0.013(9) -0.006(10) 0.018(9) C315 0.176(8) 0.089(10) 0.049(8) 0.009(6) -0.029(10) 0.028(10) C316 0.173(7) 0.065(9) 0.078(10) 0.002(6) -0.043(10) 0.031(9) C317 0.162(9) 0.066(10) 0.108(12) -0.003(7) -0.006(10) -0.006(9) C318 0.144(10) 0.090(11) 0.111(12) -0.020(7) 0.019(10) 0.000(8) C319 0.137(11) 0.070(8) 0.113(11) -0.001(7) 0.009(10) 0.017(9) C320 0.148(10) 0.099(11) 0.115(13) -0.013(8) -0.006(11) 0.034(10) C321 0.176(11) 0.112(13) 0.123(14) -0.019(9) -0.019(11) 0.012(10) N322 0.159(8) 0.083(7) 0.087(7) -0.004(5) -0.004(8) -0.008(7) C323 0.170(10) 0.133(12) 0.114(11) 0.015(10) -0.002(11) 0.021(11) C324 0.224(16) 0.145(13) 0.166(16) 0.026(12) 0.058(15) 0.051(14) C325 0.162(15) 0.138(14) 0.158(11) -0.001(11) -0.031(12) -0.004(12) C326 0.141(13) 0.127(11) 0.195(17) 0.027(11) -0.058(13) 0.010(11) C327 0.193(15) 0.087(9) 0.124(14) -0.019(7) -0.003(9) 0.013(10) C328 0.35(2) 0.26(3) 0.138(18) -0.079(14) 0.079(17) -0.07(2) C329 0.290(19) 0.141(17) 0.22(2) -0.065(15) -0.123(16) 0.059(17) C330 0.213(19) 0.074(8) 0.142(14) -0.018(8) -0.017(12) 0.004(11) C331 0.168(10) 0.083(8) 0.086(7) -0.008(6) -0.015(7) 0.003(8) C332 0.150(11) 0.081(10) 0.088(9) -0.003(6) -0.027(7) 0.009(8) C333 0.175(14) 0.086(11) 0.108(12) -0.022(9) -0.001(10) -0.013(10) C334 0.127(10) 0.054(8) 0.104(11) 0.005(6) -0.032(7) 0.027(7) C335 0.171(12) 0.063(9) 0.106(12) 0.004(7) -0.005(9) 0.007(8) C336 0.182(14) 0.080(10) 0.107(12) -0.015(9) 0.010(9) -0.006(9) C337 0.187(13) 0.064(9) 0.094(11) -0.002(7) 0.006(9) 0.002(9) C338 0.193(16) 0.132(13) 0.149(17) -0.031(14) 0.031(13) -0.015(11) O339 0.153(10) 0.115(8) 0.204(13) -0.019(9) 0.022(9) 0.010(7) N340 0.208(15) 0.141(11) 0.222(18) -0.044(12) 0.054(13) -0.015(12) C341 0.199(18) 0.129(14) 0.25(3) -0.019(14) 0.053(16) 0.017(17) C342 0.32(3) 0.127(14) 0.66(6) -0.05(2) 0.13(4) 0.023(19) C343 0.28(3) 0.30(3) 0.24(3) 0.05(2) 0.079(19) 0.05(3) C344 0.191(18) 0.27(3) 0.38(4) -0.06(3) -0.04(2) 0.08(2) N351 0.128(9) 0.085(6) 0.092(6) -0.008(5) -0.013(6) -0.002(6) C352 0.162(15) 0.097(10) 0.086(7) 0.002(7) -0.024(10) 0.014(9) C353 0.143(14) 0.085(9) 0.102(8) 0.007(7) 0.012(10) 0.016(9) C354 0.160(15) 0.101(10) 0.113(8) 0.020(8) 0.002(10) 0.028(10) C355 0.161(14) 0.104(10) 0.087(8) 0.006(7) -0.007(10) 0.008(10) C356 0.217(19) 0.068(9) 0.109(9) 0.005(7) -0.012(11) 0.001(9) P400 0.080(3) 0.224(6) 0.102(3) 0.017(4) -0.024(3) -0.034(3) F401 0.121(7) 0.217(10) 0.130(6) 0.001(6) 0.017(5) -0.012(6) F402 0.074(5) 0.204(7) 0.107(6) 0.003(5) -0.031(4) -0.023(5) F403 0.120(7) 0.258(8) 0.129(7) 0.011(6) -0.070(6) -0.073(6) F404 0.079(5) 0.321(10) 0.127(7) 0.011(7) -0.045(5) 0.002(6) F405 0.121(7) 0.202(7) 0.107(6) -0.003(5) -0.018(5) -0.017(5) F406 0.116(6) 0.214(9) 0.096(5) 0.013(5) -0.006(4) -0.011(6) P500 0.147(4) 0.104(3) 0.095(3) 0.005(3) -0.039(3) -0.038(3) F501 0.182(8) 0.121(6) 0.104(5) -0.027(4) -0.035(5) -0.011(5) F502 0.169(7) 0.135(6) 0.139(7) -0.033(6) -0.010(6) -0.001(5) F503 0.156(6) 0.158(7) 0.120(6) -0.010(6) -0.014(6) -0.069(6) F504 0.173(7) 0.112(6) 0.160(8) 0.017(5) -0.040(7) -0.012(5) F505 0.143(6) 0.158(7) 0.198(9) 0.017(7) -0.024(7) -0.061(6) F506 0.185(9) 0.189(8) 0.090(5) 0.030(5) -0.021(5) -0.071(6) P600 0.156(4) 0.156(4) 0.078(4) -0.003(3) -0.003(3) -0.031(5) F601 0.153(7) 0.139(6) 0.131(8) -0.041(5) -0.001(6) -0.015(6) F602 0.141(6) 0.181(9) 0.127(8) 0.019(6) 0.031(5) -0.012(6) F603 0.142(7) 0.188(8) 0.090(6) 0.021(5) 0.007(5) -0.020(7) Cl 0.154(8) 0.066(5) 0.237(10) -0.059(6) 0.036(8) 0.006(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C101 2.016(11) . ? Pt1 C102 2.062(12) . ? Pt1 C131 2.072(11) . ? Pt1 N122 2.128(10) . ? Pt1 N111 2.168(11) . ? Pt1 N151 2.182(5) . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? C102 H10D 0.9800 . ? C102 H10E 0.9800 . ? C102 H10F 0.9800 . ? N111 C116 1.243(15) . ? N111 C112 1.426(16) . ? C112 C113 1.316(18) . ? C112 H11A 0.9500 . ? C113 C114 1.36(2) . ? C113 H11B 0.9500 . ? C114 C115 1.37(2) . ? C114 C123 1.623(14) . ? C115 C116 1.391(18) . ? C115 H11C 0.9500 . ? C116 C117 1.513(19) . ? C117 N122 1.283(14) . ? C117 C118 1.316(17) . ? C118 C119 1.447(18) . ? C118 H11D 0.9500 . ? C119 C120 1.395(18) . ? C119 C127 1.652(14) . ? C120 C121 1.357(17) . ? C120 H12A 0.9500 . ? C121 N122 1.383(15) . ? C121 H12B 0.9500 . ? C123 C124 1.475(16) . ? C123 C126 1.487(15) . ? C123 C125 1.615(16) . ? C124 H12C 0.9800 . ? C124 H12D 0.9800 . ? C124 H12E 0.9800 . ? C125 H12F 0.9800 . ? C125 H12G 0.9800 . ? C125 H12H 0.9800 . ? C126 H12I 0.9800 . ? C126 H12J 0.9800 . ? C126 H12K 0.9800 . ? C127 C130 1.500(15) . ? C127 C128 1.504(15) . ? C127 C129 1.557(16) . ? C128 H12L 0.9800 . ? C128 H12M 0.9800 . ? C128 H12N 0.9800 . ? C129 H12O 0.9800 . ? C129 H12P 0.9800 . ? C129 H12Q 0.9800 . ? C130 H13A 0.9800 . ? C130 H13B 0.9800 . ? C130 H13C 0.9800 . ? C131 C132 1.496(13) . ? C131 H13D 0.9900 . ? C131 H13E 0.9900 . ? C132 C133 1.3900 . ? C132 C137 1.3900 . ? C133 C134 1.3900 . ? C133 H13F 0.9500 . ? C134 C135 1.3900 . ? C134 H13G 0.9500 . ? C135 C136 1.3900 . ? C135 C138 1.48(2) . ? C136 C137 1.3900 . ? C136 H13H 0.9500 . ? C137 H13I 0.9500 . ? C138 N140 1.250(19) . ? C138 O139 1.280(18) . ? N140 C141 1.46(2) . ? N140 H14A 0.8800 . ? C141 C142 1.573(17) . ? C141 C144 1.610(17) . ? C141 C143 1.620(17) . ? C142 H14B 0.9800 . ? C142 H14C 0.9800 . ? C142 H14D 0.9800 . ? C143 H14E 0.9800 . ? C143 H14F 0.9800 . ? C143 H14G 0.9800 . ? C144 H14H 0.9800 . ? C144 H14I 0.9800 . ? C144 H14J 0.9800 . ? N151 C152 1.3900 . ? N151 C156 1.3900 . ? C152 C153 1.3900 . ? C152 H15A 0.9500 . ? C153 C154 1.3900 . ? C153 H15B 0.9500 . ? C154 C155 1.3900 . ? C154 C154 1.519(10) 8 ? C155 C156 1.3900 . ? C155 H15D 0.9500 . ? C156 H15E 0.9500 . ? Pt2 C202 2.002(11) . ? Pt2 C201 2.041(11) . ? Pt2 C231 2.061(11) . ? Pt2 N211 2.160(10) . ? Pt2 N251 2.170(6) . ? Pt2 N222 2.188(10) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 0.9800 . ? C202 H20D 0.9800 . ? C202 H20E 0.9800 . ? C202 H20F 0.9800 . ? N211 C216 1.280(13) . ? N211 C212 1.328(14) . ? C212 C213 1.361(16) . ? C212 H21A 0.9500 . ? C213 C214 1.395(16) . ? C213 H21B 0.9500 . ? C214 C215 1.315(15) . ? C214 C223 1.603(13) . ? C215 C216 1.354(15) . ? C215 H21C 0.9500 . ? C216 C217 1.519(16) . ? C217 N222 1.338(14) . ? C217 C218 1.377(16) . ? C218 C219 1.393(17) . ? C218 H21D 0.9500 . ? C219 C220 1.447(18) . ? C219 C227 1.629(14) . ? C220 C221 1.418(17) . ? C220 H22A 0.9500 . ? C221 N222 1.313(14) . ? C221 H22B 0.9500 . ? C223 C224 1.487(13) . ? C223 C226 1.516(14) . ? C223 C225 1.590(15) . ? C224 H22C 0.9800 . ? C224 H22D 0.9800 . ? C224 H22E 0.9800 . ? C225 H22F 0.9800 . ? C225 H22G 0.9800 . ? C225 H22H 0.9800 . ? C226 H22I 0.9800 . ? C226 H22J 0.9800 . ? C226 H22K 0.9800 . ? C227 C228 1.476(16) . ? C227 C230 1.501(15) . ? C227 C229 1.605(16) . ? C228 H22L 0.9800 . ? C228 H22M 0.9800 . ? C228 H22N 0.9800 . ? C229 H22O 0.9800 . ? C229 H22P 0.9800 . ? C229 H22Q 0.9800 . ? C230 H23A 0.9800 . ? C230 H23B 0.9800 . ? C230 H23C 0.9800 . ? C231 C232 1.510(13) . ? C231 H23D 0.9900 . ? C231 H23E 0.9900 . ? C232 C233 1.3900 . ? C232 C237 1.3900 . ? C233 C234 1.3900 . ? C233 H23F 0.9500 . ? C234 C235 1.3900 . ? C234 H23G 0.9500 . ? C235 C236 1.3900 . ? C235 C238 1.469(16) . ? C236 C237 1.3900 . ? C236 H23H 0.9500 . ? C237 H23I 0.9500 . ? C238 O239 1.240(16) . ? C238 N240 1.374(16) . ? N240 C241 1.618(19) . ? N240 H24A 0.8800 . ? C241 C244 1.55(2) . ? C241 C243 1.55(2) . ? C241 C242 1.58(2) . ? C242 H24B 0.9800 . ? C242 H24C 0.9800 . ? C242 H24D 0.9800 . ? C243 H24E 0.9800 . ? C243 H24F 0.9800 . ? C243 H24G 0.9800 . ? C244 H24H 0.9800 . ? C244 H24I 0.9800 . ? C244 H24J 0.9800 . ? N251 C252 1.3900 . ? N251 C256 1.3900 . ? C252 C253 1.3900 . ? C252 H25A 0.9500 . ? C253 C254 1.3900 . ? C253 H25B 0.9500 . ? C254 C255 1.3900 . ? C254 C354 1.540(9) . ? C255 C256 1.3900 . ? C255 H25C 0.9500 . ? C256 H25D 0.9500 . ? Pt3 C331 2.038(14) . ? Pt3 C302 2.072(14) . ? Pt3 C301 2.077(15) . ? Pt3 N322 2.110(12) . ? Pt3 N311 2.166(14) . ? Pt3 N351 2.167(7) . ? C301 H30A 0.9800 . ? C301 H30B 0.9800 . ? C301 H30C 0.9800 . ? C302 H30D 0.9800 . ? C302 H30E 0.9800 . ? C302 H30F 0.9800 . ? N311 C312 1.321(19) . ? N311 C316 1.378(18) . ? C312 C313 1.22(2) . ? C312 H31A 0.9500 . ? C313 C314 1.32(2) . ? C313 H31B 0.9500 . ? C314 C315 1.44(2) . ? C314 C323 1.603(15) . ? C315 C316 1.25(2) . ? C315 H31C 0.9500 . ? C316 C317 1.51(2) . ? C317 N322 1.287(18) . ? C317 C318 1.41(2) . ? C318 C319 1.339(18) . ? C318 H31D 0.9500 . ? C319 C320 1.35(2) . ? C319 C327 1.630(14) . ? C320 C321 1.45(2) . ? C320 H32A 0.9500 . ? C321 N322 1.381(19) . ? C321 H32B 0.9500 . ? C323 C326 1.52(2) . ? C323 C324 1.62(2) . ? C323 C325 1.64(2) . ? C324 H32C 0.9800 . ? C324 H32D 0.9800 . ? C324 H32E 0.9800 . ? C325 H32F 0.9800 . ? C325 H32G 0.9800 . ? C325 H32H 0.9800 . ? C326 H32I 0.9800 . ? C326 H32J 0.9800 . ? C326 H32K 0.9800 . ? C327 C328 1.517(15) . ? C327 C330 1.521(14) . ? C327 C329 1.556(15) . ? C328 H32L 0.9800 . ? C328 H32M 0.9800 . ? C328 H32N 0.9800 . ? C329 H32O 0.9800 . ? C329 H32P 0.9800 . ? C329 H32Q 0.9800 . ? C330 H33A 0.9800 . ? C330 H33B 0.9800 . ? C330 H33C 0.9800 . ? C331 C332 1.634(17) . ? C331 H33D 0.9900 . ? C331 H33E 0.9900 . ? C332 C333 1.3900 . ? C332 C337 1.3900 . ? C333 C334 1.3900 . ? C333 H33F 0.9500 . ? C334 C335 1.3900 . ? C334 H33G 0.9500 . ? C335 C336 1.3900 . ? C335 C338 1.41(2) . ? C336 C337 1.3900 . ? C336 H33H 0.9500 . ? C337 H33I 0.9500 . ? C338 O339 1.29(2) . ? C338 N340 1.40(2) . ? N340 C341 1.51(3) . ? N340 H34A 0.8800 . ? C341 C342 1.49(3) . ? C341 C344 1.65(3) . ? C341 C343 1.65(3) . ? C342 H34B 0.9800 . ? C342 H34C 0.9800 . ? C342 H34D 0.9800 . ? C343 H34E 0.9800 . ? C343 H34F 0.9800 . ? C343 H34G 0.9800 . ? C344 H34H 0.9800 . ? C344 H34I 0.9800 . ? C344 H34J 0.9800 . ? N351 C352 1.3900 . ? N351 C356 1.3900 . ? C352 C353 1.3900 . ? C352 H35A 0.9500 . ? C353 C354 1.3900 . ? C353 H35B 0.9500 . ? C354 C355 1.3900 . ? C355 C356 1.3900 . ? C355 H35C 0.9500 . ? C356 H35D 0.9500 . ? P400 F404 1.596(11) . ? P400 F401 1.601(10) . ? P400 F406 1.620(9) . ? P400 F403 1.628(11) . ? P400 F405 1.635(11) . ? P400 F402 1.638(10) . ? P500 F505 1.542(10) . ? P500 F506 1.564(9) . ? P500 F501 1.624(9) . ? P500 F502 1.632(10) . ? P500 F503 1.666(9) . ? P500 F504 1.668(10) . ? P600 F601 1.593(10) . ? P600 F601 1.594(10) 8_556 ? P600 F603 1.603(8) . ? P600 F603 1.603(8) 8_556 ? P600 F602 1.617(11) 8_556 ? P600 F602 1.617(11) . ? Cl Cl 2.38(2) 7_547 ? 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 C101 Pt1 C102 86.5(5) . . ? C101 Pt1 C131 89.9(5) . . ? C102 Pt1 C131 86.7(5) . . ? C101 Pt1 N122 101.3(4) . . ? C102 Pt1 N122 172.2(5) . . ? C131 Pt1 N122 93.3(4) . . ? C101 Pt1 N111 173.5(5) . . ? C102 Pt1 N111 99.8(5) . . ? C131 Pt1 N111 88.7(5) . . ? N122 Pt1 N111 72.4(5) . . ? C101 Pt1 N151 90.8(4) . . ? C102 Pt1 N151 92.3(4) . . ? C131 Pt1 N151 178.7(4) . . ? N122 Pt1 N151 87.6(3) . . ? N111 Pt1 N151 90.7(3) . . ? Pt1 C101 H10A 109.5 . . ? Pt1 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? Pt1 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? Pt1 C102 H10D 109.5 . . ? Pt1 C102 H10E 109.5 . . ? H10D C102 H10E 109.5 . . ? Pt1 C102 H10F 109.5 . . ? H10D C102 H10F 109.5 . . ? H10E C102 H10F 109.5 . . ? C116 N111 C112 121.4(13) . . ? C116 N111 Pt1 117.9(11) . . ? C112 N111 Pt1 120.7(10) . . ? C113 C112 N111 118.8(15) . . ? C113 C112 H11A 120.6 . . ? N111 C112 H11A 120.6 . . ? C112 C113 C114 123.3(17) . . ? C112 C113 H11B 118.3 . . ? C114 C113 H11B 118.3 . . ? C113 C114 C115 113.8(15) . . ? C113 C114 C123 124.1(16) . . ? C115 C114 C123 122.0(15) . . ? C114 C115 C116 124.7(16) . . ? C114 C115 H11C 117.6 . . ? C116 C115 H11C 117.6 . . ? N111 C116 C115 117.9(15) . . ? N111 C116 C117 117.2(14) . . ? C115 C116 C117 124.7(15) . . ? N122 C117 C118 125.7(15) . . ? N122 C117 C116 110.6(13) . . ? C118 C117 C116 123.4(14) . . ? C117 C118 C119 118.5(14) . . ? C117 C118 H11D 120.8 . . ? C119 C118 H11D 120.8 . . ? C120 C119 C118 118.9(13) . . ? C120 C119 C127 122.7(14) . . ? C118 C119 C127 118.4(13) . . ? C121 C120 C119 114.3(14) . . ? C121 C120 H12A 122.9 . . ? C119 C120 H12A 122.9 . . ? C120 C121 N122 126.9(14) . . ? C120 C121 H12B 116.6 . . ? N122 C121 H12B 116.6 . . ? C117 N122 C121 115.4(13) . . ? C117 N122 Pt1 121.6(10) . . ? C121 N122 Pt1 122.7(9) . . ? C124 C123 C126 117.9(16) . . ? C124 C123 C125 108.0(16) . . ? C126 C123 C125 106.5(13) . . ? C124 C123 C114 113.8(15) . . ? C126 C123 C114 103.9(13) . . ? C125 C123 C114 106.0(14) . . ? C123 C124 H12C 109.5 . . ? C123 C124 H12D 109.5 . . ? H12C C124 H12D 109.5 . . ? C123 C124 H12E 109.5 . . ? H12C C124 H12E 109.5 . . ? H12D C124 H12E 109.5 . . ? C123 C125 H12F 109.5 . . ? C123 C125 H12G 109.5 . . ? H12F C125 H12G 109.5 . . ? C123 C125 H12H 109.5 . . ? H12F C125 H12H 109.5 . . ? H12G C125 H12H 109.5 . . ? C123 C126 H12I 109.5 . . ? C123 C126 H12J 109.5 . . ? H12I C126 H12J 109.5 . . ? C123 C126 H12K 109.5 . . ? H12I C126 H12K 109.5 . . ? H12J C126 H12K 109.5 . . ? C130 C127 C128 116.6(14) . . ? C130 C127 C129 108.8(14) . . ? C128 C127 C129 113.7(15) . . ? C130 C127 C119 104.6(13) . . ? C128 C127 C119 105.1(14) . . ? C129 C127 C119 107.1(13) . . ? C127 C128 H12L 109.5 . . ? C127 C128 H12M 109.5 . . ? H12L C128 H12M 109.5 . . ? C127 C128 H12N 109.5 . . ? H12L C128 H12N 109.5 . . ? H12M C128 H12N 109.5 . . ? C127 C129 H12O 109.5 . . ? C127 C129 H12P 109.5 . . ? H12O C129 H12P 109.5 . . ? C127 C129 H12Q 109.5 . . ? H12O C129 H12Q 109.5 . . ? H12P C129 H12Q 109.5 . . ? C127 C130 H13A 109.5 . . ? C127 C130 H13B 109.5 . . ? H13A C130 H13B 109.5 . . ? C127 C130 H13C 109.5 . . ? H13A C130 H13C 109.5 . . ? H13B C130 H13C 109.5 . . ? C132 C131 Pt1 114.7(8) . . ? C132 C131 H13D 108.6 . . ? Pt1 C131 H13D 108.6 . . ? C132 C131 H13E 108.6 . . ? Pt1 C131 H13E 108.6 . . ? H13D C131 H13E 107.6 . . ? C133 C132 C137 120.0 . . ? C133 C132 C131 120.0(8) . . ? C137 C132 C131 119.9(8) . . ? C134 C133 C132 120.0 . . ? C134 C133 H13F 120.0 . . ? C132 C133 H13F 120.0 . . ? C135 C134 C133 120.0 . . ? C135 C134 H13G 120.0 . . ? C133 C134 H13G 120.0 . . ? C134 C135 C136 120.0 . . ? C134 C135 C138 123.0(10) . . ? C136 C135 C138 117.0(10) . . ? C137 C136 C135 120.0 . . ? C137 C136 H13H 120.0 . . ? C135 C136 H13H 120.0 . . ? C136 C137 C132 120.0 . . ? C136 C137 H13I 120.0 . . ? C132 C137 H13I 120.0 . . ? N140 C138 O139 116.8(19) . . ? N140 C138 C135 127.4(18) . . ? O139 C138 C135 114.7(17) . . ? C138 N140 C141 134.2(18) . . ? C138 N140 H14A 112.9 . . ? C141 N140 H14A 112.9 . . ? N140 C141 C142 108.0(17) . . ? N140 C141 C144 102.5(17) . . ? C142 C141 C144 111.6(19) . . ? N140 C141 C143 113.7(17) . . ? C142 C141 C143 103.2(19) . . ? C144 C141 C143 118(2) . . ? C141 C142 H14B 109.5 . . ? C141 C142 H14C 109.5 . . ? H14B C142 H14C 109.5 . . ? C141 C142 H14D 109.5 . . ? H14B C142 H14D 109.5 . . ? H14C C142 H14D 109.5 . . ? C141 C143 H14E 109.5 . . ? C141 C143 H14F 109.5 . . ? H14E C143 H14F 109.5 . . ? C141 C143 H14G 109.5 . . ? H14E C143 H14G 109.5 . . ? H14F C143 H14G 109.5 . . ? C141 C144 H14H 109.5 . . ? C141 C144 H14I 109.5 . . ? H14H C144 H14I 109.5 . . ? C141 C144 H14J 109.5 . . ? H14H C144 H14J 109.5 . . ? H14I C144 H14J 109.5 . . ? C152 N151 C156 120.0 . . ? C152 N151 Pt1 119.4(4) . . ? C156 N151 Pt1 120.6(4) . . ? C153 C152 N151 120.0 . . ? C153 C152 H15A 120.0 . . ? N151 C152 H15A 120.0 . . ? C152 C153 C154 120.0 . . ? C152 C153 H15B 120.0 . . ? C154 C153 H15B 120.0 . . ? C155 C154 C153 120.0 . . ? C155 C154 C154 118.9(9) . 8 ? C153 C154 C154 121.0(9) . 8 ? C154 C155 C156 120.0 . . ? C154 C155 H15D 120.0 . . ? C156 C155 H15D 120.0 . . ? C155 C156 N151 120.0 . . ? C155 C156 H15E 120.0 . . ? N151 C156 H15E 120.0 . . ? C202 Pt2 C201 86.9(5) . . ? C202 Pt2 C231 85.3(5) . . ? C201 Pt2 C231 90.9(5) . . ? C202 Pt2 N211 98.0(4) . . ? C201 Pt2 N211 175.0(5) . . ? C231 Pt2 N211 89.9(4) . . ? C202 Pt2 N251 92.9(4) . . ? C201 Pt2 N251 89.9(4) . . ? C231 Pt2 N251 178.0(4) . . ? N211 Pt2 N251 89.5(3) . . ? C202 Pt2 N222 174.1(4) . . ? C201 Pt2 N222 99.0(5) . . ? C231 Pt2 N222 94.6(4) . . ? N211 Pt2 N222 76.0(4) . . ? N251 Pt2 N222 87.1(3) . . ? Pt2 C201 H20A 109.5 . . ? Pt2 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? Pt2 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? Pt2 C202 H20D 109.5 . . ? Pt2 C202 H20E 109.5 . . ? H20D C202 H20E 109.5 . . ? Pt2 C202 H20F 109.5 . . ? H20D C202 H20F 109.5 . . ? H20E C202 H20F 109.5 . . ? C216 N211 C212 121.0(11) . . ? C216 N211 Pt2 117.1(9) . . ? C212 N211 Pt2 121.9(9) . . ? N211 C212 C213 118.3(12) . . ? N211 C212 H21A 120.8 . . ? C213 C212 H21A 120.8 . . ? C212 C213 C214 123.7(13) . . ? C212 C213 H21B 118.2 . . ? C214 C213 H21B 118.2 . . ? C215 C214 C213 110.9(12) . . ? C215 C214 C223 123.1(12) . . ? C213 C214 C223 125.7(11) . . ? C214 C215 C216 126.8(13) . . ? C214 C215 H21C 116.6 . . ? C216 C215 H21C 116.6 . . ? N211 C216 C215 119.0(12) . . ? N211 C216 C217 116.5(11) . . ? C215 C216 C217 124.5(12) . . ? N222 C217 C218 117.9(11) . . ? N222 C217 C216 115.9(11) . . ? C218 C217 C216 125.9(12) . . ? C217 C218 C219 126.0(13) . . ? C217 C218 H21D 117.0 . . ? C219 C218 H21D 117.0 . . ? C218 C219 C220 110.1(12) . . ? C218 C219 C227 124.1(13) . . ? C220 C219 C227 125.1(13) . . ? C221 C220 C219 124.5(13) . . ? C221 C220 H22A 117.7 . . ? C219 C220 H22A 117.7 . . ? N222 C221 C220 116.3(13) . . ? N222 C221 H22B 121.8 . . ? C220 C221 H22B 121.8 . . ? C221 N222 C217 124.6(11) . . ? C221 N222 Pt2 120.8(9) . . ? C217 N222 Pt2 114.1(8) . . ? C224 C223 C226 116.6(12) . . ? C224 C223 C225 108.7(12) . . ? C226 C223 C225 108.6(12) . . ? C224 C223 C214 112.2(11) . . ? C226 C223 C214 107.5(11) . . ? C225 C223 C214 102.2(11) . . ? C223 C224 H22C 109.5 . . ? C223 C224 H22D 109.5 . . ? H22C C224 H22D 109.5 . . ? C223 C224 H22E 109.5 . . ? H22C C224 H22E 109.5 . . ? H22D C224 H22E 109.5 . . ? C223 C225 H22F 109.5 . . ? C223 C225 H22G 109.5 . . ? H22F C225 H22G 109.5 . . ? C223 C225 H22H 109.5 . . ? H22F C225 H22H 109.5 . . ? H22G C225 H22H 109.5 . . ? C223 C226 H22I 109.5 . . ? C223 C226 H22J 109.5 . . ? H22I C226 H22J 109.5 . . ? C223 C226 H22K 109.5 . . ? H22I C226 H22K 109.5 . . ? H22J C226 H22K 109.5 . . ? C228 C227 C230 117.6(16) . . ? C228 C227 C229 108.3(15) . . ? C230 C227 C229 105.2(14) . . ? C228 C227 C219 108.8(13) . . ? C230 C227 C219 102.1(13) . . ? C229 C227 C219 115.1(14) . . ? C227 C228 H22L 109.5 . . ? C227 C228 H22M 109.5 . . ? H22L C228 H22M 109.5 . . ? C227 C228 H22N 109.5 . . ? H22L C228 H22N 109.5 . . ? H22M C228 H22N 109.5 . . ? C227 C229 H22O 109.5 . . ? C227 C229 H22P 109.5 . . ? H22O C229 H22P 109.5 . . ? C227 C229 H22Q 109.5 . . ? H22O C229 H22Q 109.5 . . ? H22P C229 H22Q 109.5 . . ? C227 C230 H23A 109.5 . . ? C227 C230 H23B 109.5 . . ? H23A C230 H23B 109.5 . . ? C227 C230 H23C 109.5 . . ? H23A C230 H23C 109.5 . . ? H23B C230 H23C 109.5 . . ? C232 C231 Pt2 116.0(7) . . ? C232 C231 H23D 108.3 . . ? Pt2 C231 H23D 108.3 . . ? C232 C231 H23E 108.3 . . ? Pt2 C231 H23E 108.3 . . ? H23D C231 H23E 107.4 . . ? C233 C232 C237 120.0 . . ? C233 C232 C231 119.6(7) . . ? C237 C232 C231 120.3(7) . . ? C234 C233 C232 120.0 . . ? C234 C233 H23F 120.0 . . ? C232 C233 H23F 120.0 . . ? C233 C234 C235 120.0 . . ? C233 C234 H23G 120.0 . . ? C235 C234 H23G 120.0 . . ? C236 C235 C234 120.0 . . ? C236 C235 C238 122.3(8) . . ? C234 C235 C238 117.7(8) . . ? C235 C236 C237 120.0 . . ? C235 C236 H23H 120.0 . . ? C237 C236 H23H 120.0 . . ? C236 C237 C232 120.0 . . ? C236 C237 H23I 120.0 . . ? C232 C237 H23I 120.0 . . ? O239 C238 N240 116.8(14) . . ? O239 C238 C235 125.4(13) . . ? N240 C238 C235 117.3(13) . . ? C238 N240 C241 129.3(13) . . ? C238 N240 H24A 115.3 . . ? C241 N240 H24A 115.3 . . ? C244 C241 C243 113.1(16) . . ? C244 C241 C242 116.7(16) . . ? C243 C241 C242 115.1(16) . . ? C244 C241 N240 104.7(14) . . ? C243 C241 N240 105.6(13) . . ? C242 C241 N240 99.3(13) . . ? C241 C242 H24B 109.5 . . ? C241 C242 H24C 109.5 . . ? H24B C242 H24C 109.5 . . ? C241 C242 H24D 109.5 . . ? H24B C242 H24D 109.5 . . ? H24C C242 H24D 109.5 . . ? C241 C243 H24E 109.5 . . ? C241 C243 H24F 109.5 . . ? H24E C243 H24F 109.5 . . ? C241 C243 H24G 109.5 . . ? H24E C243 H24G 109.5 . . ? H24F C243 H24G 109.5 . . ? C241 C244 H24H 109.5 . . ? C241 C244 H24I 109.5 . . ? H24H C244 H24I 109.5 . . ? C241 C244 H24J 109.5 . . ? H24H C244 H24J 109.5 . . ? H24I C244 H24J 109.5 . . ? C252 N251 C256 120.0 . . ? C252 N251 Pt2 120.5(4) . . ? C256 N251 Pt2 119.3(4) . . ? N251 C252 C253 120.0 . . ? N251 C252 H25A 120.0 . . ? C253 C252 H25A 120.0 . . ? C252 C253 C254 120.0 . . ? C252 C253 H25B 120.0 . . ? C254 C253 H25B 120.0 . . ? C255 C254 C253 120.0 . . ? C255 C254 C354 119.8(7) . . ? C253 C254 C354 120.0(7) . . ? C254 C255 C256 120.0 . . ? C254 C255 H25C 120.0 . . ? C256 C255 H25C 120.0 . . ? C255 C256 N251 120.0 . . ? C255 C256 H25D 120.0 . . ? N251 C256 H25D 120.0 . . ? C331 Pt3 C302 84.5(6) . . ? C331 Pt3 C301 85.7(6) . . ? C302 Pt3 C301 87.3(7) . . ? C331 Pt3 N322 92.9(5) . . ? C302 Pt3 N322 175.6(6) . . ? C301 Pt3 N322 96.0(6) . . ? C331 Pt3 N311 97.4(6) . . ? C302 Pt3 N311 101.6(6) . . ? C301 Pt3 N311 170.8(5) . . ? N322 Pt3 N311 75.2(5) . . ? C331 Pt3 N351 174.5(5) . . ? C302 Pt3 N351 91.8(5) . . ? C301 Pt3 N351 90.1(4) . . ? N322 Pt3 N351 91.1(4) . . ? N311 Pt3 N351 87.3(4) . . ? Pt3 C301 H30A 109.5 . . ? Pt3 C301 H30B 109.5 . . ? H30A C301 H30B 109.5 . . ? Pt3 C301 H30C 109.5 . . ? H30A C301 H30C 109.5 . . ? H30B C301 H30C 109.5 . . ? Pt3 C302 H30D 109.5 . . ? Pt3 C302 H30E 109.5 . . ? H30D C302 H30E 109.5 . . ? Pt3 C302 H30F 109.5 . . ? H30D C302 H30F 109.5 . . ? H30E C302 H30F 109.5 . . ? C312 N311 C316 115.4(16) . . ? C312 N311 Pt3 126.6(13) . . ? C316 N311 Pt3 117.9(12) . . ? C313 C312 N311 129(2) . . ? C313 C312 H31A 115.6 . . ? N311 C312 H31A 115.6 . . ? C312 C313 C314 115(2) . . ? C312 C313 H31B 122.6 . . ? C314 C313 H31B 122.6 . . ? C313 C314 C315 122.9(18) . . ? C313 C314 C323 124.0(18) . . ? C315 C314 C323 113.0(16) . . ? C316 C315 C314 116.0(17) . . ? C316 C315 H31C 122.0 . . ? C314 C315 H31C 122.0 . . ? C315 C316 N311 121.9(17) . . ? C315 C316 C317 128.5(17) . . ? N311 C316 C317 109.5(17) . . ? N322 C317 C318 124.2(17) . . ? N322 C317 C316 119.3(16) . . ? C318 C317 C316 116.0(17) . . ? C319 C318 C317 117.7(16) . . ? C319 C318 H31D 121.2 . . ? C317 C318 H31D 121.2 . . ? C318 C319 C320 123.2(15) . . ? C318 C319 C327 125.2(16) . . ? C320 C319 C327 111.6(14) . . ? C319 C320 C321 115.7(16) . . ? C319 C320 H32A 122.1 . . ? C321 C320 H32A 122.1 . . ? N322 C321 C320 121.6(17) . . ? N322 C321 H32B 119.2 . . ? C320 C321 H32B 119.2 . . ? C317 N322 C321 117.3(15) . . ? C317 N322 Pt3 117.7(12) . . ? C321 N322 Pt3 124.8(13) . . ? C326 C323 C314 110.6(14) . . ? C326 C323 C324 101.5(15) . . ? C314 C323 C324 119.3(16) . . ? C326 C323 C325 103.6(15) . . ? C314 C323 C325 115.1(15) . . ? C324 C323 C325 104.8(14) . . ? C323 C324 H32C 109.5 . . ? C323 C324 H32D 109.5 . . ? H32C C324 H32D 109.5 . . ? C323 C324 H32E 109.5 . . ? H32C C324 H32E 109.5 . . ? H32D C324 H32E 109.5 . . ? C323 C325 H32F 109.5 . . ? C323 C325 H32G 109.5 . . ? H32F C325 H32G 109.5 . . ? C323 C325 H32H 109.5 . . ? H32F C325 H32H 109.5 . . ? H32G C325 H32H 109.5 . . ? C323 C326 H32I 109.5 . . ? C323 C326 H32J 109.5 . . ? H32I C326 H32J 109.5 . . ? C323 C326 H32K 109.5 . . ? H32I C326 H32K 109.5 . . ? H32J C326 H32K 109.5 . . ? C328 C327 C330 109.6(13) . . ? C328 C327 C329 108.2(14) . . ? C330 C327 C329 111.8(14) . . ? C328 C327 C319 111.6(14) . . ? C330 C327 C319 105.7(12) . . ? C329 C327 C319 110.1(13) . . ? C327 C328 H32L 109.5 . . ? C327 C328 H32M 109.5 . . ? H32L C328 H32M 109.5 . . ? C327 C328 H32N 109.5 . . ? H32L C328 H32N 109.5 . . ? H32M C328 H32N 109.5 . . ? C327 C329 H32O 109.5 . . ? C327 C329 H32P 109.5 . . ? H32O C329 H32P 109.5 . . ? C327 C329 H32Q 109.5 . . ? H32O C329 H32Q 109.5 . . ? H32P C329 H32Q 109.5 . . ? C327 C330 H33A 109.5 . . ? C327 C330 H33B 109.5 . . ? H33A C330 H33B 109.5 . . ? C327 C330 H33C 109.5 . . ? H33A C330 H33C 109.5 . . ? H33B C330 H33C 109.5 . . ? C332 C331 Pt3 109.7(9) . . ? C332 C331 H33D 109.7 . . ? Pt3 C331 H33D 109.7 . . ? C332 C331 H33E 109.7 . . ? Pt3 C331 H33E 109.7 . . ? H33D C331 H33E 108.2 . . ? C333 C332 C337 120.0 . . ? C333 C332 C331 122.8(9) . . ? C337 C332 C331 117.2(9) . . ? C334 C333 C332 120.0 . . ? C334 C333 H33F 120.0 . . ? C332 C333 H33F 120.0 . . ? C333 C334 C335 120.0 . . ? C333 C334 H33G 120.0 . . ? C335 C334 H33G 120.0 . . ? C336 C335 C334 120.0 . . ? C336 C335 C338 121.3(12) . . ? C334 C335 C338 118.6(12) . . ? C335 C336 C337 120.0 . . ? C335 C336 H33H 120.0 . . ? C337 C336 H33H 120.0 . . ? C336 C337 C332 120.0 . . ? C336 C337 H33I 120.0 . . ? C332 C337 H33I 120.0 . . ? O339 C338 N340 117(2) . . ? O339 C338 C335 120(2) . . ? N340 C338 C335 123(2) . . ? C338 N340 C341 131.2(19) . . ? C338 N340 H34A 114.4 . . ? C341 N340 H34A 114.4 . . ? C342 C341 N340 98(2) . . ? C342 C341 C344 108(3) . . ? N340 C341 C344 113(2) . . ? C342 C341 C343 129(3) . . ? N340 C341 C343 97(2) . . ? C344 C341 C343 110(2) . . ? C341 C342 H34B 109.5 . . ? C341 C342 H34C 109.5 . . ? H34B C342 H34C 109.5 . . ? C341 C342 H34D 109.5 . . ? H34B C342 H34D 109.5 . . ? H34C C342 H34D 109.5 . . ? C341 C343 H34E 109.5 . . ? C341 C343 H34F 109.5 . . ? H34E C343 H34F 109.5 . . ? C341 C343 H34G 109.5 . . ? H34E C343 H34G 109.5 . . ? H34F C343 H34G 109.5 . . ? C341 C344 H34H 109.5 . . ? C341 C344 H34I 109.5 . . ? H34H C344 H34I 109.5 . . ? C341 C344 H34J 109.5 . . ? H34H C344 H34J 109.5 . . ? H34I C344 H34J 109.5 . . ? C352 N351 C356 120.0 . . ? C352 N351 Pt3 120.9(5) . . ? C356 N351 Pt3 118.6(5) . . ? N351 C352 C353 120.0 . . ? N351 C352 H35A 120.0 . . ? C353 C352 H35A 120.0 . . ? C354 C353 C352 120.0 . . ? C354 C353 H35B 120.0 . . ? C352 C353 H35B 120.0 . . ? C353 C354 C355 120.0 . . ? C353 C354 C254 119.8(7) . . ? C355 C354 C254 120.2(7) . . ? C356 C355 C354 120.0 . . ? C356 C355 H35C 120.0 . . ? C354 C355 H35C 120.0 . . ? C355 C356 N351 120.0 . . ? C355 C356 H35D 120.0 . . ? N351 C356 H35D 120.0 . . ? F404 P400 F401 90.0(6) . . ? F404 P400 F406 89.8(5) . . ? F401 P400 F406 177.4(7) . . ? F404 P400 F403 91.8(6) . . ? F401 P400 F403 92.9(6) . . ? F406 P400 F403 89.7(6) . . ? F404 P400 F405 88.9(6) . . ? F401 P400 F405 87.2(6) . . ? F406 P400 F405 90.1(5) . . ? F403 P400 F405 179.3(7) . . ? F404 P400 F402 179.1(6) . . ? F401 P400 F402 89.1(5) . . ? F406 P400 F402 91.1(5) . . ? F403 P400 F402 88.2(6) . . ? F405 P400 F402 91.1(5) . . ? F505 P500 F506 90.4(6) . . ? F505 P500 F501 91.4(6) . . ? F506 P500 F501 178.1(6) . . ? F505 P500 F502 92.5(6) . . ? F506 P500 F502 90.0(6) . . ? F501 P500 F502 89.5(5) . . ? F505 P500 F503 179.5(7) . . ? F506 P500 F503 90.1(5) . . ? F501 P500 F503 88.1(5) . . ? F502 P500 F503 87.6(6) . . ? F505 P500 F504 87.5(6) . . ? F506 P500 F504 93.1(6) . . ? F501 P500 F504 87.3(5) . . ? F502 P500 F504 176.8(6) . . ? F503 P500 F504 92.3(6) . . ? F601 P600 F601 87.8(8) . 8_556 ? F601 P600 F603 86.7(5) . . ? F601 P600 F603 93.2(5) 8_556 . ? F601 P600 F603 93.1(5) . 8_556 ? F601 P600 F603 86.7(5) 8_556 8_556 ? F603 P600 F603 179.8(13) . 8_556 ? F601 P600 F602 179.3(5) . 8_556 ? F601 P600 F602 92.3(5) 8_556 8_556 ? F603 P600 F602 92.6(5) . 8_556 ? F603 P600 F602 87.5(5) 8_556 8_556 ? F601 P600 F602 92.3(5) . . ? F601 P600 F602 179.3(5) 8_556 . ? F603 P600 F602 87.5(5) . . ? F603 P600 F602 92.6(5) 8_556 . ? F602 P600 F602 87.6(9) 8_556 . ? 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 C101 Pt1 N111 C116 -16(4) . . . . ? C102 Pt1 N111 C116 -179.5(11) . . . . ? C131 Pt1 N111 C116 -93.1(11) . . . . ? N122 Pt1 N111 C116 0.8(10) . . . . ? N151 Pt1 N111 C116 88.1(11) . . . . ? C101 Pt1 N111 C112 165(3) . . . . ? C102 Pt1 N111 C112 1.2(10) . . . . ? C131 Pt1 N111 C112 87.5(10) . . . . ? N122 Pt1 N111 C112 -178.5(10) . . . . ? N151 Pt1 N111 C112 -91.3(9) . . . . ? C116 N111 C112 C113 -1(2) . . . . ? Pt1 N111 C112 C113 178.3(11) . . . . ? N111 C112 C113 C114 2(3) . . . . ? C112 C113 C114 C115 -3(3) . . . . ? C112 C113 C114 C123 175.7(16) . . . . ? C113 C114 C115 C116 2(2) . . . . ? C123 C114 C115 C116 -176.7(14) . . . . ? C112 N111 C116 C115 0(2) . . . . ? Pt1 N111 C116 C115 -179.2(9) . . . . ? C112 N111 C116 C117 175.6(11) . . . . ? Pt1 N111 C116 C117 -3.7(17) . . . . ? C114 C115 C116 N111 0(2) . . . . ? C114 C115 C116 C117 -175.6(15) . . . . ? N111 C116 C117 N122 5.8(18) . . . . ? C115 C116 C117 N122 -179.1(13) . . . . ? N111 C116 C117 C118 -179.9(14) . . . . ? C115 C116 C117 C118 -5(2) . . . . ? N122 C117 C118 C119 -5(2) . . . . ? C116 C117 C118 C119 -178.9(12) . . . . ? C117 C118 C119 C120 0(2) . . . . ? C117 C118 C119 C127 177.5(13) . . . . ? C118 C119 C120 C121 4(2) . . . . ? C127 C119 C120 C121 -174.1(13) . . . . ? C119 C120 C121 N122 -2(2) . . . . ? C118 C117 N122 C121 7(2) . . . . ? C116 C117 N122 C121 -178.9(11) . . . . ? C118 C117 N122 Pt1 -179.5(11) . . . . ? C116 C117 N122 Pt1 -5.3(15) . . . . ? C120 C121 N122 C117 -3(2) . . . . ? C120 C121 N122 Pt1 -176.4(11) . . . . ? C101 Pt1 N122 C117 -179.0(10) . . . . ? C102 Pt1 N122 C117 1(4) . . . . ? C131 Pt1 N122 C117 90.4(10) . . . . ? N111 Pt1 N122 C117 2.9(10) . . . . ? N151 Pt1 N122 C117 -88.6(10) . . . . ? C101 Pt1 N122 C121 -5.9(10) . . . . ? C102 Pt1 N122 C121 174(3) . . . . ? C131 Pt1 N122 C121 -96.4(10) . . . . ? N111 Pt1 N122 C121 176.0(10) . . . . ? N151 Pt1 N122 C121 84.5(9) . . . . ? C113 C114 C123 C124 166.3(19) . . . . ? C115 C114 C123 C124 -16(2) . . . . ? C113 C114 C123 C126 37(2) . . . . ? C115 C114 C123 C126 -145.0(16) . . . . ? C113 C114 C123 C125 -75(2) . . . . ? C115 C114 C123 C125 103.0(19) . . . . ? C120 C119 C127 C130 -13(2) . . . . ? C118 C119 C127 C130 169.0(14) . . . . ? C120 C119 C127 C128 -136.6(15) . . . . ? C118 C119 C127 C128 45.7(18) . . . . ? C120 C119 C127 C129 102.2(16) . . . . ? C118 C119 C127 C129 -75.6(17) . . . . ? C101 Pt1 C131 C132 -81.6(9) . . . . ? C102 Pt1 C131 C132 -168.1(9) . . . . ? N122 Pt1 C131 C132 19.8(9) . . . . ? N111 Pt1 C131 C132 92.1(9) . . . . ? N151 Pt1 C131 C132 155(17) . . . . ? Pt1 C131 C132 C133 -97.1(8) . . . . ? Pt1 C131 C132 C137 79.9(9) . . . . ? C137 C132 C133 C134 0.0 . . . . ? C131 C132 C133 C134 177.0(9) . . . . ? C132 C133 C134 C135 0.0 . . . . ? C133 C134 C135 C136 0.0 . . . . ? C133 C134 C135 C138 177.3(12) . . . . ? C134 C135 C136 C137 0.0 . . . . ? C138 C135 C136 C137 -177.4(11) . . . . ? C135 C136 C137 C132 0.0 . . . . ? C133 C132 C137 C136 0.0 . . . . ? C131 C132 C137 C136 -177.0(9) . . . . ? C134 C135 C138 N140 146.3(18) . . . . ? C136 C135 C138 N140 -36(2) . . . . ? C134 C135 C138 O139 -21(2) . . . . ? C136 C135 C138 O139 156.3(13) . . . . ? O139 C138 N140 C141 -16(4) . . . . ? C135 C138 N140 C141 176.8(18) . . . . ? C138 N140 C141 C142 -162(2) . . . . ? C138 N140 C141 C144 80(3) . . . . ? C138 N140 C141 C143 -48(3) . . . . ? C101 Pt1 N151 C152 36.0(5) . . . . ? C102 Pt1 N151 C152 122.6(5) . . . . ? C131 Pt1 N151 C152 159(22) . . . . ? N122 Pt1 N151 C152 -65.3(5) . . . . ? N111 Pt1 N151 C152 -137.6(5) . . . . ? C101 Pt1 N151 C156 -144.8(5) . . . . ? C102 Pt1 N151 C156 -58.3(5) . . . . ? C131 Pt1 N151 C156 -21(18) . . . . ? N122 Pt1 N151 C156 113.9(5) . . . . ? N111 Pt1 N151 C156 41.5(5) . . . . ? C156 N151 C152 C153 0.0 . . . . ? Pt1 N151 C152 C153 179.2(5) . . . . ? N151 C152 C153 C154 0.0 . . . . ? C152 C153 C154 C155 0.0 . . . . ? C152 C153 C154 C154 -176.1(4) . . . 8 ? C153 C154 C155 C156 0.0 . . . . ? C154 C154 C155 C156 176.2(3) 8 . . . ? C154 C155 C156 N151 0.0 . . . . ? C152 N151 C156 C155 0.0 . . . . ? Pt1 N151 C156 C155 -179.2(5) . . . . ? C202 Pt2 N211 C216 -178.3(9) . . . . ? C201 Pt2 N211 C216 6(5) . . . . ? C231 Pt2 N211 C216 -93.1(9) . . . . ? N251 Pt2 N211 C216 88.8(9) . . . . ? N222 Pt2 N211 C216 1.7(8) . . . . ? C202 Pt2 N211 C212 2.2(9) . . . . ? C201 Pt2 N211 C212 -174(5) . . . . ? C231 Pt2 N211 C212 87.5(9) . . . . ? N251 Pt2 N211 C212 -90.7(9) . . . . ? N222 Pt2 N211 C212 -177.8(9) . . . . ? C216 N211 C212 C213 -1.9(17) . . . . ? Pt2 N211 C212 C213 177.6(8) . . . . ? N211 C212 C213 C214 1.3(19) . . . . ? C212 C213 C214 C215 2.1(18) . . . . ? C212 C213 C214 C223 177.1(12) . . . . ? C213 C214 C215 C216 -5.5(19) . . . . ? C223 C214 C215 C216 179.4(12) . . . . ? C212 N211 C216 C215 -1.1(18) . . . . ? Pt2 N211 C216 C215 179.4(9) . . . . ? C212 N211 C216 C217 -179.6(10) . . . . ? Pt2 N211 C216 C217 0.9(13) . . . . ? C214 C215 C216 N211 5(2) . . . . ? C214 C215 C216 C217 -176.3(12) . . . . ? N211 C216 C217 N222 -4.7(16) . . . . ? C215 C216 C217 N222 176.8(11) . . . . ? N211 C216 C217 C218 -178.2(12) . . . . ? C215 C216 C217 C218 3(2) . . . . ? N222 C217 C218 C219 5(2) . . . . ? C216 C217 C218 C219 178.3(13) . . . . ? C217 C218 C219 C220 -3(2) . . . . ? C217 C218 C219 C227 168.2(14) . . . . ? C218 C219 C220 C221 4(2) . . . . ? C227 C219 C220 C221 -167.4(14) . . . . ? C219 C220 C221 N222 -6(2) . . . . ? C220 C221 N222 C217 8.4(19) . . . . ? C220 C221 N222 Pt2 -179.9(9) . . . . ? C218 C217 N222 C221 -7.8(19) . . . . ? C216 C217 N222 C221 178.2(11) . . . . ? C218 C217 N222 Pt2 180.0(9) . . . . ? C216 C217 N222 Pt2 5.9(13) . . . . ? C202 Pt2 N222 C221 -177(14) . . . . ? C201 Pt2 N222 C221 3.6(10) . . . . ? C231 Pt2 N222 C221 -88.0(10) . . . . ? N211 Pt2 N222 C221 -176.8(10) . . . . ? N251 Pt2 N222 C221 93.0(10) . . . . ? C202 Pt2 N222 C217 -4(5) . . . . ? C201 Pt2 N222 C217 176.2(8) . . . . ? C231 Pt2 N222 C217 84.5(9) . . . . ? N211 Pt2 N222 C217 -4.2(8) . . . . ? N251 Pt2 N222 C217 -94.4(8) . . . . ? C215 C214 C223 C224 -26.6(18) . . . . ? C213 C214 C223 C224 159.0(13) . . . . ? C215 C214 C223 C226 102.9(14) . . . . ? C213 C214 C223 C226 -71.5(16) . . . . ? C215 C214 C223 C225 -142.8(14) . . . . ? C213 C214 C223 C225 42.7(17) . . . . ? C218 C219 C227 C228 179.2(17) . . . . ? C220 C219 C227 C228 -11(2) . . . . ? C218 C219 C227 C230 54.2(19) . . . . ? C220 C219 C227 C230 -135.9(15) . . . . ? C218 C219 C227 C229 -59(2) . . . . ? C220 C219 C227 C229 110.7(17) . . . . ? C202 Pt2 C231 C232 -169.6(8) . . . . ? C201 Pt2 C231 C232 -82.8(8) . . . . ? N211 Pt2 C231 C232 92.3(8) . . . . ? N251 Pt2 C231 C232 164(12) . . . . ? N222 Pt2 C231 C232 16.3(8) . . . . ? Pt2 C231 C232 C233 -92.6(8) . . . . ? Pt2 C231 C232 C237 83.1(8) . . . . ? C237 C232 C233 C234 0.0 . . . . ? C231 C232 C233 C234 175.7(8) . . . . ? C232 C233 C234 C235 0.0 . . . . ? C233 C234 C235 C236 0.0 . . . . ? C233 C234 C235 C238 -178.4(9) . . . . ? C234 C235 C236 C237 0.0 . . . . ? C238 C235 C236 C237 178.4(10) . . . . ? C235 C236 C237 C232 0.0 . . . . ? C233 C232 C237 C236 0.0 . . . . ? C231 C232 C237 C236 -175.6(8) . . . . ? C236 C235 C238 O239 148.6(12) . . . . ? C234 C235 C238 O239 -33.0(18) . . . . ? C236 C235 C238 N240 -23.2(16) . . . . ? C234 C235 C238 N240 155.2(10) . . . . ? O239 C238 N240 C241 5(2) . . . . ? C235 C238 N240 C241 177.7(14) . . . . ? C238 N240 C241 C244 57(2) . . . . ? C238 N240 C241 C243 176.2(15) . . . . ? C238 N240 C241 C242 -64(2) . . . . ? C202 Pt2 N251 C252 130.1(5) . . . . ? C201 Pt2 N251 C252 43.2(5) . . . . ? C231 Pt2 N251 C252 157(12) . . . . ? N211 Pt2 N251 C252 -131.8(5) . . . . ? N222 Pt2 N251 C252 -55.8(5) . . . . ? C202 Pt2 N251 C256 -55.0(5) . . . . ? C201 Pt2 N251 C256 -141.9(6) . . . . ? C231 Pt2 N251 C256 -28(12) . . . . ? N211 Pt2 N251 C256 43.0(5) . . . . ? N222 Pt2 N251 C256 119.1(5) . . . . ? C256 N251 C252 C253 0.0 . . . . ? Pt2 N251 C252 C253 174.8(6) . . . . ? N251 C252 C253 C254 0.0 . . . . ? C252 C253 C254 C255 0.0 . . . . ? C252 C253 C254 C354 -174.7(8) . . . . ? C253 C254 C255 C256 0.0 . . . . ? C354 C254 C255 C256 174.7(8) . . . . ? C254 C255 C256 N251 0.0 . . . . ? C252 N251 C256 C255 0.0 . . . . ? Pt2 N251 C256 C255 -174.9(5) . . . . ? C331 Pt3 N311 C312 -90.4(14) . . . . ? C302 Pt3 N311 C312 -4.6(15) . . . . ? C301 Pt3 N311 C312 160(3) . . . . ? N322 Pt3 N311 C312 178.5(15) . . . . ? N351 Pt3 N311 C312 86.7(14) . . . . ? C331 Pt3 N311 C316 88.2(11) . . . . ? C302 Pt3 N311 C316 174.1(11) . . . . ? C301 Pt3 N311 C316 -21(4) . . . . ? N322 Pt3 N311 C316 -2.8(10) . . . . ? N351 Pt3 N311 C316 -94.7(11) . . . . ? C316 N311 C312 C313 4(3) . . . . ? Pt3 N311 C312 C313 -177.2(19) . . . . ? N311 C312 C313 C314 -2(3) . . . . ? C312 C313 C314 C315 0(3) . . . . ? C312 C313 C314 C323 -175.0(19) . . . . ? C313 C314 C315 C316 0(3) . . . . ? C323 C314 C315 C316 175.3(16) . . . . ? C314 C315 C316 N311 2(2) . . . . ? C314 C315 C316 C317 178.5(14) . . . . ? C312 N311 C316 C315 -4(2) . . . . ? Pt3 N311 C316 C315 177.2(13) . . . . ? C312 N311 C316 C317 179.1(14) . . . . ? Pt3 N311 C316 C317 0.3(15) . . . . ? C315 C316 C317 N322 -172.2(18) . . . . ? N311 C316 C317 N322 4(2) . . . . ? C315 C316 C317 C318 0(3) . . . . ? N311 C316 C317 C318 176.4(13) . . . . ? N322 C317 C318 C319 -5(3) . . . . ? C316 C317 C318 C319 -176.8(14) . . . . ? C317 C318 C319 C320 1(3) . . . . ? C317 C318 C319 C327 -178.5(14) . . . . ? C318 C319 C320 C321 1(3) . . . . ? C327 C319 C320 C321 -179.7(13) . . . . ? C319 C320 C321 N322 1(2) . . . . ? C318 C317 N322 C321 7(3) . . . . ? C316 C317 N322 C321 178.5(13) . . . . ? C318 C317 N322 Pt3 -178.5(12) . . . . ? C316 C317 N322 Pt3 -7(2) . . . . ? C320 C321 N322 C317 -5(2) . . . . ? C320 C321 N322 Pt3 -179.0(11) . . . . ? C331 Pt3 N322 C317 -91.6(13) . . . . ? C302 Pt3 N322 C317 -39(9) . . . . ? C301 Pt3 N322 C317 -177.6(13) . . . . ? N311 Pt3 N322 C317 5.3(12) . . . . ? N351 Pt3 N322 C317 92.2(13) . . . . ? C331 Pt3 N322 C321 82.3(14) . . . . ? C302 Pt3 N322 C321 135(8) . . . . ? C301 Pt3 N322 C321 -3.7(13) . . . . ? N311 Pt3 N322 C321 179.2(14) . . . . ? N351 Pt3 N322 C321 -93.9(13) . . . . ? C313 C314 C323 C326 107(2) . . . . ? C315 C314 C323 C326 -68(2) . . . . ? C313 C314 C323 C324 -10(3) . . . . ? C315 C314 C323 C324 174.8(14) . . . . ? C313 C314 C323 C325 -135.7(18) . . . . ? C315 C314 C323 C325 49(2) . . . . ? C318 C319 C327 C328 -147.3(17) . . . . ? C320 C319 C327 C328 33(2) . . . . ? C318 C319 C327 C330 93.6(18) . . . . ? C320 C319 C327 C330 -85.9(17) . . . . ? C318 C319 C327 C329 -27(2) . . . . ? C320 C319 C327 C329 153.3(16) . . . . ? C302 Pt3 C331 C332 -89.2(10) . . . . ? C301 Pt3 C331 C332 -176.9(9) . . . . ? N322 Pt3 C331 C332 87.3(9) . . . . ? N311 Pt3 C331 C332 11.8(9) . . . . ? N351 Pt3 C331 C332 -136(5) . . . . ? Pt3 C331 C332 C333 -90.5(9) . . . . ? Pt3 C331 C332 C337 89.0(8) . . . . ? C337 C332 C333 C334 0.0 . . . . ? C331 C332 C333 C334 179.5(10) . . . . ? C332 C333 C334 C335 0.0 . . . . ? C333 C334 C335 C336 0.0 . . . . ? C333 C334 C335 C338 -178.2(15) . . . . ? C334 C335 C336 C337 0.0 . . . . ? C338 C335 C336 C337 178.2(15) . . . . ? C335 C336 C337 C332 0.0 . . . . ? C333 C332 C337 C336 0.0 . . . . ? C331 C332 C337 C336 -179.6(9) . . . . ? C336 C335 C338 O339 153.1(16) . . . . ? C334 C335 C338 O339 -29(3) . . . . ? C336 C335 C338 N340 -24(3) . . . . ? C334 C335 C338 N340 154.4(17) . . . . ? O339 C338 N340 C341 11(4) . . . . ? C335 C338 N340 C341 -172(2) . . . . ? C338 N340 C341 C342 163(3) . . . . ? C338 N340 C341 C344 49(4) . . . . ? C338 N340 C341 C343 -66(3) . . . . ? C331 Pt3 N351 C352 -102(5) . . . . ? C302 Pt3 N351 C352 -148.6(7) . . . . ? C301 Pt3 N351 C352 -61.2(6) . . . . ? N322 Pt3 N351 C352 34.8(7) . . . . ? N311 Pt3 N351 C352 109.9(6) . . . . ? C331 Pt3 N351 C356 87(5) . . . . ? C302 Pt3 N351 C356 40.1(7) . . . . ? C301 Pt3 N351 C356 127.5(6) . . . . ? N322 Pt3 N351 C356 -136.5(6) . . . . ? N311 Pt3 N351 C356 -61.4(6) . . . . ? C356 N351 C352 C353 0.0 . . . . ? Pt3 N351 C352 C353 -171.2(6) . . . . ? N351 C352 C353 C354 0.0 . . . . ? C352 C353 C354 C355 0.0 . . . . ? C352 C353 C354 C254 -179.8(9) . . . . ? C255 C254 C354 C353 146.2(6) . . . . ? C253 C254 C354 C353 -39.1(9) . . . . ? C255 C254 C354 C355 -33.6(10) . . . . ? C253 C254 C354 C355 141.1(6) . . . . ? C353 C354 C355 C356 0.0 . . . . ? C254 C354 C355 C356 179.8(9) . . . . ? C354 C355 C356 N351 0.0 . . . . ? C352 N351 C356 C355 0.0 . . . . ? Pt3 N351 C356 C355 171.4(6) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N140 H14A F602 0.88 2.40 3.225(18) 155.6 8_556 N240 H24A F405 0.88 2.36 3.114(16) 143.2 3_557 N340 H34A F401 0.88 2.62 3.49(2) 169.5 3_556 N340 H34A F404 0.88 2.43 3.03(2) 126.1 3_556 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 20.81 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.698 _refine_diff_density_min -0.366 _refine_diff_density_rms 0.064 # Attachment 'complex_5a.cif' data_07108 _database_code_depnum_ccdc_archive 'CCDC 716682' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C74 H100 N8 O2 Pt2, 2(C4 H8 O), 2(B F4)' _chemical_formula_sum 'C82 H116 B2 F8 N8 O4 Pt2' _chemical_formula_weight 1841.63 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' 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 13.2476(3) _cell_length_b 15.2782(4) _cell_length_c 20.4940(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.757(2) _cell_angle_gamma 90.00 _cell_volume 4147.61(16) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 31678 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.475 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1868 _exptl_absorpt_coefficient_mu 3.439 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4251 _exptl_absorpt_correction_T_max 0.8137 _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 42290 _diffrn_reflns_av_R_equivalents 0.082 _diffrn_reflns_av_sigmaI/netI 0.0478 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.67 _diffrn_reflns_theta_max 25.03 _reflns_number_total 7322 _reflns_number_gt 5782 _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^)+(0.0496P)^2^+4.4303P] 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 7322 _refine_ls_number_parameters 519 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.0994 _refine_ls_wR_factor_gt 0.0919 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _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 0.081405(14) 0.707012(14) 0.665211(9) 0.03468(9) Uani 1 1 d . . . C1 C -0.0603(4) 0.6556(4) 0.6524(3) 0.0438(14) Uani 1 1 d . . . H1A H -0.0757 0.6168 0.6890 0.066 Uiso 1 1 calc R . . H1B H -0.0631 0.6223 0.6115 0.066 Uiso 1 1 calc R . . H1C H -0.1099 0.7032 0.6504 0.066 Uiso 1 1 calc R . . C2 C 0.0216(4) 0.7668(4) 0.7470(3) 0.0483(15) Uani 1 1 d . . . H2A H -0.0058 0.8242 0.7349 0.072 Uiso 1 1 calc R . . H2B H 0.0749 0.7743 0.7802 0.072 Uiso 1 1 calc R . . H2C H -0.0323 0.7302 0.7646 0.072 Uiso 1 1 calc R . . N11 N 0.2320(3) 0.7587(3) 0.67248(19) 0.0342(10) Uani 1 1 d . . . C12 C 0.2681(4) 0.8108(4) 0.7199(3) 0.0412(14) Uani 1 1 d . . . H12A H 0.2235 0.8289 0.7531 0.049 Uiso 1 1 calc R . . C13 C 0.3662(4) 0.8391(4) 0.7228(2) 0.0431(14) Uani 1 1 d . . . H13A H 0.3881 0.8758 0.7576 0.052 Uiso 1 1 calc R . . C14 C 0.4331(4) 0.8145(4) 0.6752(2) 0.0383(13) Uani 1 1 d . . . C15 C 0.3950(4) 0.7614(4) 0.6251(2) 0.0337(12) Uani 1 1 d . . . H15A H 0.4381 0.7437 0.5909 0.040 Uiso 1 1 calc R . . C16 C 0.2960(4) 0.7344(3) 0.6246(2) 0.0309(11) Uani 1 1 d . . . C17 C 0.2527(4) 0.6753(3) 0.5739(2) 0.0320(11) Uani 1 1 d . . . C18 C 0.3078(4) 0.6452(3) 0.5210(2) 0.0317(11) Uani 1 1 d . . . H18A H 0.3755 0.6640 0.5157 0.038 Uiso 1 1 calc R . . C19 C 0.2646(4) 0.5877(3) 0.4757(2) 0.0343(12) Uani 1 1 d . A . C20 C 0.1661(4) 0.5639(4) 0.4860(2) 0.0354(12) Uani 1 1 d . . . H20A H 0.1332 0.5251 0.4564 0.042 Uiso 1 1 calc R . . C21 C 0.1148(4) 0.5955(4) 0.5388(2) 0.0367(12) Uani 1 1 d . . . H21A H 0.0470 0.5775 0.5447 0.044 Uiso 1 1 calc R . . N22 N 0.1560(3) 0.6504(3) 0.58193(18) 0.0340(10) Uani 1 1 d . . . C23 C 0.5432(5) 0.8446(4) 0.6757(3) 0.0486(15) Uani 1 1 d . . . C24 C 0.5489(6) 0.9210(7) 0.6275(5) 0.119(4) Uani 1 1 d . . . H24A H 0.6193 0.9393 0.6230 0.179 Uiso 1 1 calc R . . H24B H 0.5090 0.9702 0.6438 0.179 Uiso 1 1 calc R . . H24C H 0.5219 0.9024 0.5850 0.179 Uiso 1 1 calc R . . C25 C 0.5769(5) 0.8779(6) 0.7419(3) 0.084(3) Uani 1 1 d . . . H25A H 0.5651 0.8327 0.7748 0.127 Uiso 1 1 calc R . . H25B H 0.5385 0.9306 0.7528 0.127 Uiso 1 1 calc R . . H25C H 0.6491 0.8920 0.7409 0.127 Uiso 1 1 calc R . . C26 C 0.6110(5) 0.7705(7) 0.6536(4) 0.088(3) Uani 1 1 d . . . H26A H 0.5875 0.7491 0.6110 0.132 Uiso 1 1 calc R . . H26B H 0.6087 0.7227 0.6854 0.132 Uiso 1 1 calc R . . H26C H 0.6805 0.7918 0.6501 0.132 Uiso 1 1 calc R . . C27 C 0.3236(4) 0.5526(4) 0.4179(2) 0.0412(13) Uani 1 1 d . . . C28A C 0.4185(11) 0.6021(11) 0.4048(7) 0.052(4) Uani 0.50 1 d P A 1 H28A H 0.4672 0.5919 0.4404 0.078 Uiso 0.50 1 calc PR A 1 H28B H 0.4033 0.6648 0.4018 0.078 Uiso 0.50 1 calc PR A 1 H28C H 0.4471 0.5821 0.3635 0.078 Uiso 0.50 1 calc PR A 1 C29A C 0.3407(10) 0.4585(8) 0.4253(6) 0.053(3) Uani 0.50 1 d P A 1 H29A H 0.3712 0.4353 0.3856 0.080 Uiso 0.50 1 calc PR A 1 H29B H 0.2762 0.4290 0.4328 0.080 Uiso 0.50 1 calc PR A 1 H29C H 0.3862 0.4481 0.4626 0.080 Uiso 0.50 1 calc PR A 1 C30A C 0.2518(9) 0.5671(9) 0.3537(5) 0.047(3) Uani 0.50 1 d P A 1 H30A H 0.2827 0.5391 0.3159 0.071 Uiso 0.50 1 calc PR A 1 H30B H 0.2439 0.6299 0.3454 0.071 Uiso 0.50 1 calc PR A 1 H30C H 0.1854 0.5409 0.3613 0.071 Uiso 0.50 1 calc PR A 1 C28B C 0.2700(11) 0.4834(11) 0.3795(7) 0.074(5) Uani 0.50 1 d P A 2 H28D H 0.3130 0.4637 0.3439 0.111 Uiso 0.50 1 calc PR A 2 H28E H 0.2069 0.5073 0.3614 0.111 Uiso 0.50 1 calc PR A 2 H28F H 0.2549 0.4338 0.4081 0.111 Uiso 0.50 1 calc PR A 2 C29B C 0.3710(15) 0.6227(11) 0.3792(8) 0.071(5) Uani 0.50 1 d P A 2 H29D H 0.4166 0.5966 0.3473 0.107 Uiso 0.50 1 calc PR A 2 H29E H 0.4094 0.6616 0.4083 0.107 Uiso 0.50 1 calc PR A 2 H29F H 0.3185 0.6563 0.3562 0.107 Uiso 0.50 1 calc PR A 2 C30B C 0.4201(12) 0.5019(13) 0.4502(8) 0.087(5) Uani 0.50 1 d P A 2 H30D H 0.3969 0.4624 0.4846 0.131 Uiso 0.50 1 calc PR A 2 H30E H 0.4671 0.5448 0.4690 0.131 Uiso 0.50 1 calc PR A 2 H30F H 0.4543 0.4679 0.4165 0.131 Uiso 0.50 1 calc PR A 2 C31 C 0.1115(4) 0.5941(4) 0.7203(2) 0.0438(14) Uani 1 1 d . . . H31A H 0.0708 0.5956 0.7605 0.053 Uiso 1 1 calc R . . H31B H 0.0906 0.5420 0.6948 0.053 Uiso 1 1 calc R . . C32 C 0.2187(4) 0.5855(4) 0.7386(2) 0.0399(13) Uani 1 1 d . . . C33 C 0.2842(4) 0.5325(4) 0.7036(3) 0.0443(14) Uani 1 1 d . . . H33A H 0.2594 0.4986 0.6680 0.053 Uiso 1 1 calc R . . C34 C 0.3847(5) 0.5294(4) 0.7207(3) 0.0507(15) Uani 1 1 d . . . H34A H 0.4281 0.4922 0.6967 0.061 Uiso 1 1 calc R . . C35 C 0.4255(4) 0.5783(4) 0.7717(2) 0.0425(14) Uani 1 1 d . . . C36 C 0.3600(4) 0.6309(4) 0.8070(2) 0.0411(13) Uani 1 1 d . . . H36A H 0.3854 0.6654 0.8421 0.049 Uiso 1 1 calc R . . C37 C 0.2581(4) 0.6331(4) 0.7912(2) 0.0427(14) Uani 1 1 d . . . H37A H 0.2140 0.6678 0.8167 0.051 Uiso 1 1 calc R . . C38 C 0.5362(4) 0.5691(4) 0.7881(3) 0.0500(15) Uani 1 1 d . . . O39 O 0.5854(3) 0.5105(3) 0.7622(2) 0.0720(14) Uani 1 1 d . . . N40 N 0.5759(3) 0.6253(3) 0.8321(2) 0.0514(13) Uani 1 1 d . . . H40A H 0.5357 0.6655 0.8482 0.062 Uiso 1 1 calc R . . C41 C 0.6824(4) 0.6246(5) 0.8552(3) 0.0554(16) Uani 1 1 d . . . C42 C 0.7535(5) 0.6434(6) 0.7995(3) 0.086(3) Uani 1 1 d . . . H42A H 0.7473 0.5970 0.7666 0.129 Uiso 1 1 calc R . . H42B H 0.8231 0.6454 0.8162 0.129 Uiso 1 1 calc R . . H42C H 0.7360 0.6998 0.7796 0.129 Uiso 1 1 calc R . . C43 C 0.7054(5) 0.5368(5) 0.8872(4) 0.078(2) Uani 1 1 d . . . H43A H 0.6560 0.5252 0.9213 0.117 Uiso 1 1 calc R . . H43B H 0.7734 0.5382 0.9066 0.117 Uiso 1 1 calc R . . H43C H 0.7017 0.4904 0.8542 0.117 Uiso 1 1 calc R . . C44 C 0.6905(5) 0.6941(5) 0.9072(4) 0.068(2) Uani 1 1 d . . . H44A H 0.6713 0.7509 0.8886 0.102 Uiso 1 1 calc R . . H44B H 0.7601 0.6969 0.9237 0.102 Uiso 1 1 calc R . . H44C H 0.6452 0.6796 0.9430 0.102 Uiso 1 1 calc R . . N51 N 0.0449(3) 0.8194(3) 0.6047(2) 0.0385(11) Uani 1 1 d . . . C52 C 0.0801(5) 0.9005(4) 0.6182(3) 0.0474(15) Uani 1 1 d . . . H52A H 0.1169 0.9087 0.6579 0.057 Uiso 1 1 calc R . . C53 C 0.0664(4) 0.9699(4) 0.5795(3) 0.0472(14) Uani 1 1 d . . . H53A H 0.0952 1.0248 0.5911 0.057 Uiso 1 1 calc R . . C54 C 0.0099(4) 0.9620(4) 0.5221(2) 0.0379(12) Uani 1 1 d . . . C55 C -0.0273(4) 0.8792(4) 0.5079(3) 0.0429(13) Uani 1 1 d . . . H55A H -0.0659 0.8700 0.4691 0.051 Uiso 1 1 calc R . . C56 C -0.0090(4) 0.8109(4) 0.5492(3) 0.0433(14) Uani 1 1 d . . . H56A H -0.0356 0.7550 0.5383 0.052 Uiso 1 1 calc R . . C73 C 0.1178(6) 0.6019(6) 0.9464(4) 0.084(2) Uani 1 1 d . . . H73A H 0.1334 0.5773 0.9030 0.101 Uiso 1 1 calc R . . H73B H 0.1185 0.5540 0.9790 0.101 Uiso 1 1 calc R . . C74 C 0.1925(5) 0.6728(6) 0.9652(4) 0.075(2) Uani 1 1 d . . . H74A H 0.2490 0.6754 0.9341 0.090 Uiso 1 1 calc R . . H74B H 0.2200 0.6635 1.0098 0.090 Uiso 1 1 calc R . . C75 C 0.1285(5) 0.7555(6) 0.9617(4) 0.077(2) Uani 1 1 d . . . H75A H 0.1543 0.8003 0.9925 0.092 Uiso 1 1 calc R . . H75B H 0.1282 0.7803 0.9170 0.092 Uiso 1 1 calc R . . O71 O 0.0309(4) 0.7278(4) 0.9791(2) 0.0765(15) Uani 1 1 d . . . C72 C 0.0174(6) 0.6476(7) 0.9451(4) 0.091(3) Uani 1 1 d . . . H72A H -0.0048 0.6588 0.8996 0.109 Uiso 1 1 calc R . . H72B H -0.0343 0.6113 0.9667 0.109 Uiso 1 1 calc R . . B80 B 0.4012(5) 0.8499(4) 0.9118(3) 0.0418(16) Uani 1 1 d . . . F81 F 0.4529(3) 0.9218(2) 0.89019(19) 0.0725(11) Uani 1 1 d . . . F82 F 0.3131(3) 0.8411(3) 0.87704(16) 0.0639(10) Uani 1 1 d . . . F83 F 0.3822(3) 0.8585(2) 0.97794(14) 0.0594(10) Uani 1 1 d . . . F84 F 0.4614(3) 0.7758(2) 0.90312(17) 0.0565(9) 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 0.03814(14) 0.03891(14) 0.02703(12) -0.00169(9) 0.00180(8) -0.00853(10) C1 0.042(3) 0.050(4) 0.039(3) -0.003(3) 0.001(2) -0.016(3) C2 0.046(3) 0.057(4) 0.042(3) -0.010(3) 0.001(3) -0.006(3) N11 0.039(2) 0.034(3) 0.030(2) 0.0002(19) -0.0031(19) -0.008(2) C12 0.041(3) 0.048(4) 0.034(3) -0.006(2) -0.005(2) -0.008(3) C13 0.056(4) 0.044(4) 0.029(3) -0.004(2) -0.003(2) -0.016(3) C14 0.045(3) 0.034(3) 0.035(3) 0.003(2) -0.007(2) -0.010(2) C15 0.033(3) 0.036(3) 0.032(3) -0.002(2) 0.002(2) -0.005(2) C16 0.040(3) 0.029(3) 0.024(2) 0.003(2) -0.005(2) -0.005(2) C17 0.039(3) 0.031(3) 0.025(2) 0.002(2) -0.004(2) -0.001(2) C18 0.031(3) 0.030(3) 0.034(3) -0.001(2) 0.002(2) -0.005(2) C19 0.042(3) 0.030(3) 0.032(3) 0.001(2) -0.004(2) 0.000(2) C20 0.038(3) 0.036(3) 0.032(3) -0.003(2) -0.006(2) -0.009(2) C21 0.036(3) 0.040(3) 0.034(3) -0.007(2) -0.001(2) -0.011(2) N22 0.043(3) 0.030(3) 0.029(2) 0.0008(18) 0.0005(19) -0.004(2) C23 0.047(3) 0.051(4) 0.048(3) -0.001(3) 0.001(3) -0.022(3) C24 0.090(6) 0.126(9) 0.141(8) 0.057(7) -0.030(6) -0.078(6) C25 0.046(4) 0.125(8) 0.082(5) -0.051(5) -0.008(4) -0.016(4) C26 0.046(4) 0.132(8) 0.086(5) -0.049(5) 0.000(4) -0.013(5) C27 0.046(3) 0.041(4) 0.037(3) -0.016(3) 0.005(2) -0.001(3) C28A 0.058(10) 0.056(11) 0.042(8) -0.009(7) 0.012(6) 0.005(8) C29A 0.058(8) 0.036(7) 0.065(8) -0.023(6) -0.002(7) 0.011(6) C30A 0.054(7) 0.061(9) 0.027(5) -0.016(6) 0.001(5) 0.012(7) C28B 0.076(10) 0.082(12) 0.064(9) -0.040(9) 0.018(8) -0.025(9) C29B 0.107(16) 0.047(9) 0.061(11) 0.013(8) 0.052(10) 0.016(10) C30B 0.077(11) 0.103(14) 0.082(11) -0.031(10) -0.019(9) 0.036(10) C31 0.050(3) 0.048(4) 0.033(3) 0.008(2) -0.004(3) -0.010(3) C32 0.054(3) 0.034(3) 0.032(3) 0.006(2) 0.000(2) -0.007(3) C33 0.057(4) 0.037(3) 0.038(3) -0.002(3) 0.005(3) -0.011(3) C34 0.063(4) 0.042(4) 0.047(3) -0.006(3) 0.010(3) 0.000(3) C35 0.051(3) 0.040(3) 0.037(3) 0.000(3) 0.008(3) 0.003(3) C36 0.042(3) 0.047(4) 0.034(3) -0.004(2) -0.002(2) 0.002(3) C37 0.044(3) 0.049(4) 0.034(3) -0.001(3) 0.002(2) 0.007(3) C38 0.049(4) 0.050(4) 0.050(3) -0.011(3) 0.010(3) 0.000(3) O39 0.059(3) 0.073(4) 0.085(3) -0.037(3) 0.015(2) 0.008(3) N40 0.046(3) 0.048(3) 0.061(3) -0.013(3) 0.011(2) -0.002(2) C41 0.036(3) 0.062(5) 0.068(4) -0.007(3) 0.009(3) -0.007(3) C42 0.052(4) 0.129(8) 0.076(5) -0.019(5) 0.019(4) -0.020(5) C43 0.043(4) 0.065(5) 0.126(7) -0.003(5) 0.004(4) 0.012(4) C44 0.045(4) 0.084(6) 0.075(5) -0.020(4) -0.003(3) -0.006(4) N51 0.040(3) 0.043(3) 0.032(2) -0.002(2) 0.004(2) 0.002(2) C52 0.070(4) 0.038(4) 0.033(3) -0.002(2) -0.013(3) -0.005(3) C53 0.061(4) 0.035(3) 0.046(3) -0.008(3) -0.017(3) 0.000(3) C54 0.040(3) 0.037(3) 0.036(3) -0.008(2) -0.003(2) 0.000(3) C55 0.043(3) 0.044(4) 0.042(3) 0.002(3) -0.011(2) -0.011(3) C56 0.041(3) 0.042(4) 0.047(3) -0.004(3) -0.008(3) -0.014(3) C73 0.101(6) 0.076(6) 0.076(5) -0.005(4) 0.023(5) 0.008(5) C74 0.056(4) 0.106(7) 0.062(4) -0.006(4) 0.006(4) 0.014(5) C75 0.064(5) 0.092(6) 0.074(5) -0.005(5) 0.007(4) 0.006(5) O71 0.053(3) 0.107(5) 0.070(3) 0.000(3) 0.014(2) 0.016(3) C72 0.075(5) 0.136(9) 0.061(5) 0.006(5) -0.002(4) -0.024(6) B80 0.062(4) 0.023(3) 0.040(3) 0.002(3) -0.008(3) 0.005(3) F81 0.093(3) 0.041(2) 0.083(3) 0.006(2) 0.000(2) -0.007(2) F82 0.060(2) 0.085(3) 0.0463(19) -0.0010(19) -0.0181(17) 0.008(2) F83 0.086(3) 0.056(2) 0.0359(17) -0.0051(15) -0.0087(16) 0.0241(19) F84 0.073(2) 0.040(2) 0.056(2) -0.0089(16) -0.0051(18) 0.0155(17) _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 C1 2.049(5) . ? Pt C2 2.075(5) . ? Pt C31 2.097(5) . ? Pt N11 2.150(4) . ? Pt N22 2.164(4) . ? Pt N51 2.169(5) . ? 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 1.338(6) . ? N11 C16 1.358(6) . ? C12 C13 1.370(7) . ? C12 H12A 0.9500 . ? C13 C14 1.379(8) . ? C13 H13A 0.9500 . ? C14 C15 1.399(7) . ? C14 C23 1.529(8) . ? C15 C16 1.374(7) . ? C15 H15A 0.9500 . ? C16 C17 1.487(7) . ? C17 N22 1.348(6) . ? C17 C18 1.393(7) . ? C18 C19 1.394(7) . ? C18 H18A 0.9500 . ? C19 C20 1.374(7) . ? C19 C27 1.525(7) . ? C20 C21 1.373(7) . ? C20 H20A 0.9500 . ? C21 N22 1.330(6) . ? C21 H21A 0.9500 . ? C23 C25 1.509(8) . ? C23 C26 1.518(11) . ? C23 C24 1.532(10) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C29A 1.463(13) . ? C27 C29B 1.478(16) . ? C27 C28B 1.491(13) . ? C27 C28A 1.494(17) . ? C27 C30A 1.627(12) . ? C27 C30B 1.628(16) . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C29A H29A 0.9800 . ? C29A H29B 0.9800 . ? C29A H29C 0.9800 . ? C30A H30A 0.9800 . ? C30A H30B 0.9800 . ? C30A H30C 0.9800 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? C30B H30D 0.9800 . ? C30B H30E 0.9800 . ? C30B H30F 0.9800 . ? C31 C32 1.469(7) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.392(8) . ? C32 C37 1.396(7) . ? C33 C34 1.374(8) . ? C33 H33A 0.9500 . ? C34 C35 1.389(8) . ? C34 H34A 0.9500 . ? C35 C36 1.391(7) . ? C35 C38 1.506(8) . ? C36 C37 1.385(7) . ? C36 H36A 0.9500 . ? C37 H37A 0.9500 . ? C38 O39 1.231(7) . ? C38 N40 1.348(7) . ? N40 C41 1.482(7) . ? N40 H40A 0.8800 . ? C41 C44 1.506(9) . ? C41 C42 1.518(8) . ? C41 C43 1.522(10) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? N51 C56 1.340(7) . ? N51 C52 1.351(7) . ? C52 C53 1.337(8) . ? C52 H52A 0.9500 . ? C53 C54 1.391(7) . ? C53 H53A 0.9500 . ? C54 C55 1.387(7) . ? C54 C54 1.493(11) 3_576 ? C55 C56 1.364(8) . ? C55 H55A 0.9500 . ? C56 H56A 0.9500 . ? C73 C72 1.502(11) . ? C73 C74 1.514(11) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.522(11) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 O71 1.412(8) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? O71 C72 1.419(10) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? B80 F82 1.366(7) . ? B80 F81 1.372(7) . ? B80 F83 1.389(7) . ? B80 F84 1.397(7) . ? 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 C1 Pt C2 85.1(2) . . ? C1 Pt C31 85.5(2) . . ? C2 Pt C31 89.9(2) . . ? C1 Pt N11 176.41(18) . . ? C2 Pt N11 98.39(19) . . ? C31 Pt N11 95.45(19) . . ? C1 Pt N22 99.95(19) . . ? C2 Pt N22 174.99(19) . . ? C31 Pt N22 90.58(19) . . ? N11 Pt N22 76.60(16) . . ? C1 Pt N51 91.9(2) . . ? C2 Pt N51 91.7(2) . . ? C31 Pt N51 176.80(19) . . ? N11 Pt N51 87.04(17) . . ? N22 Pt N51 88.06(15) . . ? 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 117.8(4) . . ? C12 N11 Pt 126.2(4) . . ? C16 N11 Pt 115.9(3) . . ? N11 C12 C13 123.3(5) . . ? N11 C12 H12A 118.4 . . ? C13 C12 H12A 118.4 . . ? C12 C13 C14 120.1(5) . . ? C12 C13 H13A 119.9 . . ? C14 C13 H13A 119.9 . . ? C13 C14 C15 116.6(5) . . ? C13 C14 C23 122.4(5) . . ? C15 C14 C23 121.0(5) . . ? C16 C15 C14 121.1(5) . . ? C16 C15 H15A 119.5 . . ? C14 C15 H15A 119.5 . . ? N11 C16 C15 121.1(4) . . ? N11 C16 C17 115.7(4) . . ? C15 C16 C17 123.2(4) . . ? N22 C17 C18 120.7(4) . . ? N22 C17 C16 116.4(4) . . ? C18 C17 C16 122.9(5) . . ? C17 C18 C19 120.7(5) . . ? C17 C18 H18A 119.6 . . ? C19 C18 H18A 119.6 . . ? C20 C19 C18 116.5(5) . . ? C20 C19 C27 121.5(4) . . ? C18 C19 C27 121.9(4) . . ? C21 C20 C19 120.6(5) . . ? C21 C20 H20A 119.7 . . ? C19 C20 H20A 119.7 . . ? N22 C21 C20 122.9(5) . . ? N22 C21 H21A 118.6 . . ? C20 C21 H21A 118.6 . . ? C21 N22 C17 118.6(4) . . ? C21 N22 Pt 126.0(3) . . ? C17 N22 Pt 115.4(3) . . ? C25 C23 C26 110.5(6) . . ? C25 C23 C14 112.3(5) . . ? C26 C23 C14 110.0(5) . . ? C25 C23 C24 107.8(6) . . ? C26 C23 C24 110.0(7) . . ? C14 C23 C24 106.2(5) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29A C27 C29B 134.5(9) . . ? C29A C27 C28B 55.3(8) . . ? C29B C27 C28B 115.7(10) . . ? C29A C27 C28A 112.7(9) . . ? C29B C27 C28A 34.1(7) . . ? C28B C27 C28A 131.2(8) . . ? C29A C27 C19 110.2(7) . . ? C29B C27 C19 112.8(7) . . ? C28B C27 C19 114.5(6) . . ? C28A C27 C19 113.7(7) . . ? C29A C27 C30A 107.8(8) . . ? C29B C27 C30A 73.5(10) . . ? C28B C27 C30A 53.2(8) . . ? C28A C27 C30A 105.7(8) . . ? C19 C27 C30A 106.3(5) . . ? C29A C27 C30B 50.9(8) . . ? C29B C27 C30B 103.1(11) . . ? C28B C27 C30B 104.0(10) . . ? C28A C27 C30B 69.9(9) . . ? C19 C27 C30B 105.0(6) . . ? C30A C27 C30B 147.2(7) . . ? C27 C28A H28A 109.5 . . ? C27 C28A H28B 109.5 . . ? C27 C28A H28C 109.5 . . ? C27 C29A H29A 109.5 . . ? C27 C29A H29B 109.5 . . ? C27 C29A H29C 109.5 . . ? C27 C30A H30A 109.5 . . ? C27 C30A H30B 109.5 . . ? C27 C30A H30C 109.5 . . ? C27 C28B H28D 109.5 . . ? C27 C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C27 C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? C27 C29B H29D 109.5 . . ? C27 C29B H29E 109.5 . . ? H29D C29B H29E 109.5 . . ? C27 C29B H29F 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? C27 C30B H30D 109.5 . . ? C27 C30B H30E 109.5 . . ? H30D C30B H30E 109.5 . . ? C27 C30B H30F 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? C32 C31 Pt 112.7(4) . . ? C32 C31 H31A 109.0 . . ? Pt C31 H31A 109.0 . . ? C32 C31 H31B 109.0 . . ? Pt C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? C33 C32 C37 118.1(5) . . ? C33 C32 C31 121.8(5) . . ? C37 C32 C31 120.0(5) . . ? C34 C33 C32 119.8(5) . . ? C34 C33 H33A 120.1 . . ? C32 C33 H33A 120.1 . . ? C33 C34 C35 122.7(6) . . ? C33 C34 H34A 118.7 . . ? C35 C34 H34A 118.7 . . ? C34 C35 C36 117.5(5) . . ? C34 C35 C38 119.0(5) . . ? C36 C35 C38 123.4(5) . . ? C37 C36 C35 120.4(5) . . ? C37 C36 H36A 119.8 . . ? C35 C36 H36A 119.8 . . ? C36 C37 C32 121.4(5) . . ? C36 C37 H37A 119.3 . . ? C32 C37 H37A 119.3 . . ? O39 C38 N40 123.1(6) . . ? O39 C38 C35 119.5(5) . . ? N40 C38 C35 117.3(5) . . ? C38 N40 C41 124.8(5) . . ? C38 N40 H40A 117.6 . . ? C41 N40 H40A 117.6 . . ? N40 C41 C44 106.2(5) . . ? N40 C41 C42 110.8(5) . . ? C44 C41 C42 111.1(6) . . ? N40 C41 C43 109.2(5) . . ? C44 C41 C43 107.8(6) . . ? C42 C41 C43 111.6(6) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C56 N51 C52 116.2(5) . . ? C56 N51 Pt 121.4(4) . . ? C52 N51 Pt 122.3(4) . . ? C53 C52 N51 124.2(5) . . ? C53 C52 H52A 117.9 . . ? N51 C52 H52A 117.9 . . ? C52 C53 C54 120.0(6) . . ? C52 C53 H53A 120.0 . . ? C54 C53 H53A 120.0 . . ? C55 C54 C53 116.3(5) . . ? C55 C54 C54 121.6(6) . 3_576 ? C53 C54 C54 122.2(6) . 3_576 ? C56 C55 C54 120.5(5) . . ? C56 C55 H55A 119.7 . . ? C54 C55 H55A 119.7 . . ? N51 C56 C55 122.8(5) . . ? N51 C56 H56A 118.6 . . ? C55 C56 H56A 118.6 . . ? C72 C73 C74 104.3(7) . . ? C72 C73 H73A 110.9 . . ? C74 C73 H73A 110.9 . . ? C72 C73 H73B 110.9 . . ? C74 C73 H73B 110.9 . . ? H73A C73 H73B 108.9 . . ? C73 C74 C75 102.7(6) . . ? C73 C74 H74A 111.2 . . ? C75 C74 H74A 111.2 . . ? C73 C74 H74B 111.2 . . ? C75 C74 H74B 111.2 . . ? H74A C74 H74B 109.1 . . ? O71 C75 C74 104.5(7) . . ? O71 C75 H75A 110.9 . . ? C74 C75 H75A 110.9 . . ? O71 C75 H75B 110.9 . . ? C74 C75 H75B 110.9 . . ? H75A C75 H75B 108.9 . . ? C75 O71 C72 104.2(6) . . ? O71 C72 C73 106.7(6) . . ? O71 C72 H72A 110.4 . . ? C73 C72 H72A 110.4 . . ? O71 C72 H72B 110.4 . . ? C73 C72 H72B 110.4 . . ? H72A C72 H72B 108.6 . . ? F82 B80 F81 109.7(5) . . ? F82 B80 F83 110.7(5) . . ? F81 B80 F83 109.7(5) . . ? F82 B80 F84 109.9(5) . . ? F81 B80 F84 108.7(5) . . ? F83 B80 F84 108.2(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 C1 Pt N11 C12 166(3) . . . . ? C2 Pt N11 C12 2.3(5) . . . . ? C31 Pt N11 C12 -88.4(5) . . . . ? N22 Pt N11 C12 -177.7(5) . . . . ? N51 Pt N11 C12 93.6(5) . . . . ? C1 Pt N11 C16 -15(3) . . . . ? C2 Pt N11 C16 -178.8(4) . . . . ? C31 Pt N11 C16 90.4(4) . . . . ? N22 Pt N11 C16 1.1(3) . . . . ? N51 Pt N11 C16 -87.6(4) . . . . ? C16 N11 C12 C13 -1.1(8) . . . . ? Pt N11 C12 C13 177.7(4) . . . . ? N11 C12 C13 C14 0.3(9) . . . . ? C12 C13 C14 C15 0.7(8) . . . . ? C12 C13 C14 C23 179.6(5) . . . . ? C13 C14 C15 C16 -1.0(8) . . . . ? C23 C14 C15 C16 -180.0(5) . . . . ? C12 N11 C16 C15 0.8(7) . . . . ? Pt N11 C16 C15 -178.2(4) . . . . ? C12 N11 C16 C17 178.9(5) . . . . ? Pt N11 C16 C17 -0.1(6) . . . . ? C14 C15 C16 N11 0.3(8) . . . . ? C14 C15 C16 C17 -177.7(5) . . . . ? N11 C16 C17 N22 -1.8(7) . . . . ? C15 C16 C17 N22 176.2(5) . . . . ? N11 C16 C17 C18 179.1(5) . . . . ? C15 C16 C17 C18 -2.8(8) . . . . ? N22 C17 C18 C19 -0.9(8) . . . . ? C16 C17 C18 C19 178.1(5) . . . . ? C17 C18 C19 C20 0.6(7) . . . . ? C17 C18 C19 C27 -179.1(5) . . . . ? C18 C19 C20 C21 -0.4(7) . . . . ? C27 C19 C20 C21 179.3(5) . . . . ? C19 C20 C21 N22 0.4(8) . . . . ? C20 C21 N22 C17 -0.7(8) . . . . ? C20 C21 N22 Pt 178.3(4) . . . . ? C18 C17 N22 C21 0.9(7) . . . . ? C16 C17 N22 C21 -178.1(5) . . . . ? C18 C17 N22 Pt -178.2(4) . . . . ? C16 C17 N22 Pt 2.8(6) . . . . ? C1 Pt N22 C21 -2.1(5) . . . . ? C2 Pt N22 C21 179(24) . . . . ? C31 Pt N22 C21 83.4(4) . . . . ? N11 Pt N22 C21 178.9(5) . . . . ? N51 Pt N22 C21 -93.7(4) . . . . ? C1 Pt N22 C17 176.9(4) . . . . ? C2 Pt N22 C17 -2(2) . . . . ? C31 Pt N22 C17 -97.6(4) . . . . ? N11 Pt N22 C17 -2.1(3) . . . . ? N51 Pt N22 C17 85.3(4) . . . . ? C13 C14 C23 C25 17.9(9) . . . . ? C15 C14 C23 C25 -163.2(6) . . . . ? C13 C14 C23 C26 141.4(6) . . . . ? C15 C14 C23 C26 -39.8(8) . . . . ? C13 C14 C23 C24 -99.7(7) . . . . ? C15 C14 C23 C24 79.2(8) . . . . ? C20 C19 C27 C29A -67.1(9) . . . . ? C18 C19 C27 C29A 112.5(8) . . . . ? C20 C19 C27 C29B 128.0(10) . . . . ? C18 C19 C27 C29B -52.4(11) . . . . ? C20 C19 C27 C28B -7.1(11) . . . . ? C18 C19 C27 C28B 172.6(9) . . . . ? C20 C19 C27 C28A 165.2(8) . . . . ? C18 C19 C27 C28A -15.1(10) . . . . ? C20 C19 C27 C30A 49.4(8) . . . . ? C18 C19 C27 C30A -131.0(7) . . . . ? C20 C19 C27 C30B -120.5(9) . . . . ? C18 C19 C27 C30B 59.1(10) . . . . ? C1 Pt C31 C32 171.7(4) . . . . ? C2 Pt C31 C32 -103.3(4) . . . . ? N11 Pt C31 C32 -4.8(4) . . . . ? N22 Pt C31 C32 71.7(4) . . . . ? N51 Pt C31 C32 136(3) . . . . ? Pt C31 C32 C33 -98.3(6) . . . . ? Pt C31 C32 C37 80.0(5) . . . . ? C37 C32 C33 C34 -1.1(8) . . . . ? C31 C32 C33 C34 177.2(5) . . . . ? C32 C33 C34 C35 -0.9(9) . . . . ? C33 C34 C35 C36 1.3(9) . . . . ? C33 C34 C35 C38 178.5(5) . . . . ? C34 C35 C36 C37 0.2(8) . . . . ? C38 C35 C36 C37 -176.9(5) . . . . ? C35 C36 C37 C32 -2.2(9) . . . . ? C33 C32 C37 C36 2.6(8) . . . . ? C31 C32 C37 C36 -175.8(5) . . . . ? C34 C35 C38 O39 -9.6(9) . . . . ? C36 C35 C38 O39 167.5(6) . . . . ? C34 C35 C38 N40 171.8(5) . . . . ? C36 C35 C38 N40 -11.2(9) . . . . ? O39 C38 N40 C41 -0.2(10) . . . . ? C35 C38 N40 C41 178.4(5) . . . . ? C38 N40 C41 C44 -175.9(6) . . . . ? C38 N40 C41 C42 63.4(9) . . . . ? C38 N40 C41 C43 -60.0(8) . . . . ? C1 Pt N51 C56 -41.4(4) . . . . ? C2 Pt N51 C56 -126.5(4) . . . . ? C31 Pt N51 C56 -6(4) . . . . ? N11 Pt N51 C56 135.2(4) . . . . ? N22 Pt N51 C56 58.5(4) . . . . ? C1 Pt N51 C52 142.8(4) . . . . ? C2 Pt N51 C52 57.7(5) . . . . ? C31 Pt N51 C52 178(24) . . . . ? N11 Pt N51 C52 -40.6(4) . . . . ? N22 Pt N51 C52 -117.3(4) . . . . ? C56 N51 C52 C53 -1.8(9) . . . . ? Pt N51 C52 C53 174.2(5) . . . . ? N51 C52 C53 C54 2.3(10) . . . . ? C52 C53 C54 C55 -1.6(8) . . . . ? C52 C53 C54 C54 178.4(6) . . . 3_576 ? C53 C54 C55 C56 0.5(8) . . . . ? C54 C54 C55 C56 -179.4(6) 3_576 . . . ? C52 N51 C56 C55 0.6(8) . . . . ? Pt N51 C56 C55 -175.4(4) . . . . ? C54 C55 C56 N51 -0.1(9) . . . . ? C72 C73 C74 C75 -9.1(8) . . . . ? C73 C74 C75 O71 31.7(7) . . . . ? C74 C75 O71 C72 -42.9(7) . . . . ? C75 O71 C72 C73 37.2(8) . . . . ? C74 C73 C72 O71 -16.2(8) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N40 H40A F84 0.88 2.26 3.125(6) 167.8 . _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.030 _refine_diff_density_min -1.214 _refine_diff_density_rms 0.106