# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010 data_global _journal_name_full 'New J.Chem.' _journal_coden_cambridge 0440 _publ_contact_author_name 'Fumiyuki Ozawa' _publ_contact_author_address ; International Research Center for Elements Science (IRCELS) Institute for Chemical Research Kyoto University Gokasho Uji, Kyoto 611-0011 Japan ; _publ_contact_author_email ozawa@scl.kyoto-u.ac.jp _publ_section_title ; Synthesis, structures and properties of platinum - phosphaalkene - dithiolate complexes. ; loop_ _publ_author_name 'Yumiko Nakajima' M.Nakatani K.Hayashi 'Yu Shiraishi' 'Ryo Takita' ; M.Okazaki ; 'Fumiyuki Ozawa' data_complex_1 _database_code_depnum_ccdc_archive 'CCDC 735887' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H72 P2 Pt S2' _chemical_formula_weight 1090.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z-1/2' _cell_length_a 15.746(2) _cell_length_b 16.859(2) _cell_length_c 19.937(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5292.3(12) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 1.14 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.368 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2240 _exptl_absorpt_coefficient_mu 2.826 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.1409 _exptl_absorpt_correction_T_max 0.5050 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ' CCD area detector ' _diffrn_measurement_method ' phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40678 _diffrn_reflns_av_R_equivalents 0.0498 _diffrn_reflns_av_sigmaI/netI 0.0309 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.29 _diffrn_reflns_theta_max 27.49 _reflns_number_total 6007 _reflns_number_gt 4959 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku AFC10/Saturn 70 CCD' _computing_cell_refinement 'Rigaku AFC10/Saturn 70 CCD' _computing_data_reduction 'Rigaku AFC10/Saturn 70 CCD' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'ORTEP3 for windows' _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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6007 _refine_ls_number_parameters 294 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0287 _refine_ls_R_factor_gt 0.0232 _refine_ls_wR_factor_ref 0.0848 _refine_ls_wR_factor_gt 0.0780 _refine_ls_goodness_of_fit_ref 0.627 _refine_ls_restrained_S_all 0.627 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.72753(14) 0.53935(12) 0.70895(11) 0.0187(4) Uani 1 1 d . . . C2 C 0.72947(14) 0.53674(13) 0.78277(11) 0.0202(4) Uani 1 1 d . . . C3 C 0.69809(13) 0.59437(12) 0.83119(10) 0.0237(4) Uani 1 1 d . . . C4 C 0.63531(14) 0.64783(14) 0.81155(12) 0.0332(5) Uani 1 1 d . . . H1 H 0.6136 0.6459 0.7671 0.040 Uiso 1 1 calc R . . C5 C 0.60418(18) 0.70403(16) 0.85651(14) 0.0455(7) Uani 1 1 d . . . H2 H 0.5610 0.7398 0.8428 0.055 Uiso 1 1 calc R . . C6 C 0.6357(2) 0.70783(17) 0.92049(15) 0.0535(8) Uani 1 1 d . . . H3 H 0.6139 0.7458 0.9512 0.064 Uiso 1 1 calc R . . C7 C 0.6989(2) 0.6565(2) 0.94024(14) 0.0540(8) Uani 1 1 d . . . H4 H 0.7216 0.6602 0.9843 0.065 Uiso 1 1 calc R . . C8 C 0.72983(18) 0.59949(18) 0.89665(14) 0.0380(6) Uani 1 1 d . . . H5 H 0.7727 0.5637 0.9112 0.046 Uiso 1 1 calc R . . C9 C 0.65533(12) 0.67491(10) 0.63175(9) 0.0158(4) Uani 1 1 d . . . C10 C 0.56522(12) 0.67709(11) 0.62460(10) 0.0186(4) Uani 1 1 d . . . C11 C 0.52775(13) 0.75187(12) 0.61939(10) 0.0243(4) Uani 1 1 d . . . H6 H 0.4676 0.7544 0.6161 0.029 Uiso 1 1 calc R . . C12 C 0.57221(13) 0.82212(12) 0.61874(10) 0.0224(4) Uani 1 1 d . . . C13 C 0.66018(14) 0.81770(12) 0.62523(11) 0.0197(4) Uani 1 1 d . . . H7 H 0.6917 0.8657 0.6253 0.024 Uiso 1 1 calc R . . C14 C 0.70421(13) 0.74649(12) 0.63168(10) 0.0169(4) Uani 1 1 d . . . C15 C 0.80216(13) 0.75099(13) 0.63994(12) 0.0205(4) Uani 1 1 d . . . C16 C 0.83599(15) 0.83589(14) 0.63169(13) 0.0300(5) Uani 1 1 d . . . H8 H 0.8979 0.8358 0.6366 0.045 Uiso 1 1 calc R . . H9 H 0.8108 0.8701 0.6661 0.045 Uiso 1 1 calc R . . H10 H 0.8208 0.8559 0.5871 0.045 Uiso 1 1 calc R . . C17 C 0.82779(15) 0.72549(14) 0.71130(13) 0.0361(6) Uani 1 1 d . . . H11 H 0.8108 0.6703 0.7187 0.054 Uiso 1 1 calc R . . H12 H 0.7994 0.7597 0.7441 0.054 Uiso 1 1 calc R . . H13 H 0.8895 0.7303 0.7165 0.054 Uiso 1 1 calc R . . C18 C 0.84974(13) 0.70184(14) 0.58712(13) 0.0355(6) Uani 1 1 d . . . H14 H 0.8277 0.7145 0.5424 0.053 Uiso 1 1 calc R . . H15 H 0.8415 0.6452 0.5962 0.053 Uiso 1 1 calc R . . H16 H 0.9105 0.7144 0.5890 0.053 Uiso 1 1 calc R . . C19 C 0.50002(12) 0.60732(12) 0.62151(11) 0.0228(4) Uani 1 1 d . . . C20 C 0.43292(15) 0.62018(16) 0.67564(14) 0.0456(7) Uani 1 1 d . . . H17 H 0.3934 0.5753 0.6759 0.068 Uiso 1 1 calc R . . H18 H 0.4017 0.6692 0.6663 0.068 Uiso 1 1 calc R . . H19 H 0.4606 0.6243 0.7195 0.068 Uiso 1 1 calc R . . C21 C 0.53051(17) 0.52137(15) 0.63099(17) 0.0419(7) Uani 1 1 d . . . H20 H 0.5577 0.5160 0.6750 0.063 Uiso 1 1 calc R . . H21 H 0.5715 0.5080 0.5957 0.063 Uiso 1 1 calc R . . H22 H 0.4818 0.4853 0.6283 0.063 Uiso 1 1 calc R . . C22 C 0.45874(19) 0.60954(19) 0.55208(13) 0.0473(7) Uani 1 1 d . . . H23 H 0.5020 0.5999 0.5177 0.071 Uiso 1 1 calc R . . H24 H 0.4329 0.6617 0.5448 0.071 Uiso 1 1 calc R . . H25 H 0.4149 0.5685 0.5493 0.071 Uiso 1 1 calc R . . C23 C 0.52437(14) 0.90120(13) 0.61183(13) 0.0322(5) Uani 1 1 d . . . C24 C 0.4689(2) 0.91306(17) 0.67460(16) 0.0584(9) Uani 1 1 d . . . H26 H 0.5053 0.9163 0.7144 0.088 Uiso 1 1 calc R . . H27 H 0.4298 0.8682 0.6793 0.088 Uiso 1 1 calc R . . H28 H 0.4363 0.9623 0.6701 0.088 Uiso 1 1 calc R . . C25 C 0.58403(18) 0.97182(14) 0.60431(17) 0.0497(8) Uani 1 1 d . . . H29 H 0.5506 1.0203 0.5980 0.074 Uiso 1 1 calc R . . H30 H 0.6209 0.9636 0.5653 0.074 Uiso 1 1 calc R . . H31 H 0.6189 0.9769 0.6448 0.074 Uiso 1 1 calc R . . C26 C 0.46789(18) 0.89834(17) 0.54918(14) 0.0437(7) Uani 1 1 d . . . H32 H 0.4298 0.8525 0.5520 0.065 Uiso 1 1 calc R . . H33 H 0.5036 0.8936 0.5091 0.065 Uiso 1 1 calc R . . H34 H 0.4341 0.9471 0.5464 0.065 Uiso 1 1 calc R . . C27 C 0.77217(16) 0.46343(15) 0.39438(12) 0.0259(5) Uani 1 1 d . . . C28 C 0.79359(15) 0.42842(17) 0.33271(12) 0.0402(6) Uani 1 1 d . . . H35 H 0.8234 0.3794 0.3323 0.048 Uiso 1 1 calc R . . C29 C 0.7722(2) 0.4638(2) 0.27290(13) 0.0542(10) Uani 1 1 d . . . H36 H 0.7874 0.4395 0.2317 0.065 Uiso 1 1 calc R . . S1 S 0.79911(3) 0.41590(3) 0.46915(3) 0.02518(13) Uani 1 1 d . . . P1 P 0.70837(3) 0.58014(3) 0.63427(2) 0.01646(12) Uani 1 1 d . . . Pt1 Pt 0.7500 0.5000 0.550127(5) 0.01371(6) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0193(9) 0.0160(11) 0.0209(11) -0.0009(8) 0.0036(9) 0.0006(9) C2 0.0197(9) 0.0221(12) 0.0188(11) -0.0001(9) 0.0003(9) -0.0054(9) C3 0.0266(10) 0.0259(10) 0.0185(10) -0.0049(8) 0.0049(8) -0.0057(9) C4 0.0331(12) 0.0356(13) 0.0308(12) -0.0063(10) 0.0062(10) 0.0022(10) C5 0.0481(15) 0.0360(14) 0.0523(17) -0.0105(12) 0.0175(13) 0.0077(12) C6 0.0684(19) 0.0434(16) 0.0488(18) -0.0259(14) 0.0255(15) -0.0049(15) C7 0.066(2) 0.069(2) 0.0269(13) -0.0247(14) 0.0048(13) -0.0103(18) C8 0.0449(12) 0.0460(16) 0.0233(13) -0.0090(11) -0.0005(12) -0.0043(13) C9 0.0208(9) 0.0116(8) 0.0150(9) -0.0009(7) 0.0007(7) 0.0002(7) C10 0.0198(9) 0.0163(9) 0.0197(10) 0.0006(7) 0.0014(7) -0.0025(8) C11 0.0182(10) 0.0218(10) 0.0330(11) 0.0020(9) -0.0028(8) 0.0023(8) C12 0.0255(10) 0.0181(10) 0.0237(11) 0.0023(8) -0.0023(8) 0.0036(8) C13 0.0241(11) 0.0125(9) 0.0225(10) 0.0008(7) -0.0013(8) -0.0017(8) C14 0.0180(11) 0.0163(10) 0.0165(9) -0.0030(8) -0.0010(7) -0.0008(8) C15 0.0156(10) 0.0171(10) 0.0288(11) -0.0038(8) 0.0005(8) -0.0029(8) C16 0.0205(11) 0.0221(11) 0.0473(15) -0.0022(10) 0.0021(10) -0.0065(9) C17 0.0299(12) 0.0370(13) 0.0415(14) 0.0039(11) -0.0158(10) -0.0102(10) C18 0.0216(11) 0.0353(13) 0.0495(16) -0.0147(11) 0.0085(10) -0.0045(10) C19 0.0170(9) 0.0187(10) 0.0328(12) -0.0021(8) -0.0004(8) -0.0026(8) C20 0.0353(13) 0.0432(15) 0.0582(18) -0.0105(13) 0.0204(12) -0.0145(12) C21 0.0260(14) 0.0233(11) 0.076(2) 0.0001(14) 0.0012(13) -0.0095(11) C22 0.0518(17) 0.0474(17) 0.0426(17) 0.0000(12) -0.0171(12) -0.0180(14) C23 0.0337(12) 0.0210(11) 0.0418(14) 0.0035(9) -0.0057(11) 0.0078(9) C24 0.077(2) 0.0419(16) 0.0564(19) 0.0022(14) 0.0156(16) 0.0360(15) C25 0.0516(17) 0.0178(12) 0.080(2) 0.0091(13) -0.0237(16) 0.0032(12) C26 0.0403(15) 0.0316(14) 0.059(2) 0.0105(11) -0.0172(12) 0.0073(12) C27 0.0227(10) 0.0333(14) 0.0217(11) -0.0033(10) 0.0010(10) -0.0113(11) C28 0.0365(14) 0.0576(17) 0.0265(13) -0.0128(11) 0.0083(10) -0.0229(12) C29 0.0516(17) 0.096(3) 0.0145(12) -0.0142(13) 0.0081(12) -0.0468(19) S1 0.0307(3) 0.0235(3) 0.0214(3) -0.0067(2) 0.0047(2) 0.0013(2) P1 0.0209(3) 0.0128(2) 0.0156(2) -0.00076(18) -0.00059(19) 0.0016(2) Pt1 0.01748(10) 0.01171(9) 0.01195(9) 0.000 0.000 0.00012(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.473(3) . ? C1 C1 1.504(4) 2_665 ? C1 P1 1.667(2) . ? C2 C2 1.397(5) 2_665 ? C2 C3 1.456(3) . ? C3 C4 1.394(3) . ? C3 C8 1.400(3) . ? C4 C5 1.393(3) . ? C4 H1 0.9500 . ? C5 C6 1.370(4) . ? C5 H2 0.9500 . ? C6 C7 1.378(5) . ? C6 H3 0.9500 . ? C7 C8 1.384(4) . ? C7 H4 0.9500 . ? C8 H5 0.9500 . ? C9 C10 1.427(3) . ? C9 C14 1.431(3) . ? C9 P1 1.8036(19) . ? C10 C11 1.396(3) . ? C10 C19 1.562(3) . ? C11 C12 1.376(3) . ? C11 H6 0.9500 . ? C12 C13 1.393(3) . ? C12 C23 1.538(3) . ? C13 C14 1.392(3) . ? C13 H7 0.9500 . ? C14 C15 1.553(3) . ? C15 C18 1.535(3) . ? C15 C16 1.536(3) . ? C15 C17 1.540(3) . ? C16 H8 0.9800 . ? C16 H9 0.9800 . ? C16 H10 0.9800 . ? C17 H11 0.9800 . ? C17 H12 0.9800 . ? C17 H13 0.9800 . ? C18 H14 0.9800 . ? C18 H15 0.9800 . ? C18 H16 0.9800 . ? C19 C20 1.526(3) . ? C19 C22 1.530(3) . ? C19 C21 1.538(3) . ? C20 H17 0.9800 . ? C20 H18 0.9800 . ? C20 H19 0.9800 . ? C21 H20 0.9800 . ? C21 H21 0.9800 . ? C21 H22 0.9800 . ? C22 H23 0.9800 . ? C22 H24 0.9800 . ? C22 H25 0.9800 . ? C23 C25 1.524(3) . ? C23 C26 1.534(3) . ? C23 C24 1.539(4) . ? C24 H26 0.9800 . ? C24 H27 0.9800 . ? C24 H28 0.9800 . ? C25 H29 0.9800 . ? C25 H30 0.9800 . ? C25 H31 0.9800 . ? C26 H32 0.9800 . ? C26 H33 0.9800 . ? C26 H34 0.9800 . ? C27 C28 1.405(3) . ? C27 C27 1.417(5) 2_665 ? C27 S1 1.745(3) . ? C28 C29 1.375(4) . ? C28 H35 0.9500 . ? C29 C29 1.406(8) 2_665 ? C29 H36 0.9500 . ? S1 Pt1 2.2835(5) . ? P1 Pt1 2.2514(5) . ? Pt1 P1 2.2514(5) 2_665 ? Pt1 S1 2.2834(5) 2_665 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C1 87.93(12) . 2_665 ? C2 C1 P1 155.28(18) . . ? C1 C1 P1 116.68(7) 2_665 . ? C2 C2 C3 138.47(12) 2_665 . ? C2 C2 C1 92.07(12) 2_665 . ? C3 C2 C1 129.5(2) . . ? C4 C3 C8 118.4(2) . . ? C4 C3 C2 119.1(2) . . ? C8 C3 C2 122.5(2) . . ? C5 C4 C3 120.6(2) . . ? C5 C4 H1 119.7 . . ? C3 C4 H1 119.7 . . ? C6 C5 C4 120.2(3) . . ? C6 C5 H2 119.9 . . ? C4 C5 H2 119.9 . . ? C5 C6 C7 119.9(2) . . ? C5 C6 H3 120.1 . . ? C7 C6 H3 120.1 . . ? C6 C7 C8 120.7(3) . . ? C6 C7 H4 119.6 . . ? C8 C7 H4 119.6 . . ? C7 C8 C3 120.2(3) . . ? C7 C8 H5 119.9 . . ? C3 C8 H5 119.9 . . ? C10 C9 C14 120.87(17) . . ? C10 C9 P1 119.09(13) . . ? C14 C9 P1 119.86(14) . . ? C11 C10 C9 116.82(17) . . ? C11 C10 C19 113.54(17) . . ? C9 C10 C19 129.65(17) . . ? C12 C11 C10 124.27(18) . . ? C12 C11 H6 117.9 . . ? C10 C11 H6 117.9 . . ? C11 C12 C13 117.33(18) . . ? C11 C12 C23 119.86(18) . . ? C13 C12 C23 122.80(18) . . ? C14 C13 C12 123.34(19) . . ? C14 C13 H7 118.3 . . ? C12 C13 H7 118.3 . . ? C13 C14 C9 117.34(18) . . ? C13 C14 C15 117.53(16) . . ? C9 C14 C15 125.11(16) . . ? C18 C15 C16 105.08(18) . . ? C18 C15 C17 110.8(2) . . ? C16 C15 C17 105.56(18) . . ? C18 C15 C14 112.67(16) . . ? C16 C15 C14 112.25(16) . . ? C17 C15 C14 110.16(16) . . ? C15 C16 H8 109.5 . . ? C15 C16 H9 109.5 . . ? H8 C16 H9 109.5 . . ? C15 C16 H10 109.5 . . ? H8 C16 H10 109.5 . . ? H9 C16 H10 109.5 . . ? C15 C17 H11 109.5 . . ? C15 C17 H12 109.5 . . ? H11 C17 H12 109.5 . . ? C15 C17 H13 109.5 . . ? H11 C17 H13 109.5 . . ? H12 C17 H13 109.5 . . ? C15 C18 H14 109.5 . . ? C15 C18 H15 109.5 . . ? H14 C18 H15 109.5 . . ? C15 C18 H16 109.5 . . ? H14 C18 H16 109.5 . . ? H15 C18 H16 109.5 . . ? C20 C19 C22 110.0(2) . . ? C20 C19 C21 105.3(2) . . ? C22 C19 C21 105.5(2) . . ? C20 C19 C10 108.67(17) . . ? C22 C19 C10 107.24(18) . . ? C21 C19 C10 119.96(17) . . ? C19 C20 H17 109.5 . . ? C19 C20 H18 109.5 . . ? H17 C20 H18 109.5 . . ? C19 C20 H19 109.5 . . ? H17 C20 H19 109.5 . . ? H18 C20 H19 109.5 . . ? C19 C21 H20 109.5 . . ? C19 C21 H21 109.5 . . ? H20 C21 H21 109.5 . . ? C19 C21 H22 109.5 . . ? H20 C21 H22 109.5 . . ? H21 C21 H22 109.5 . . ? C19 C22 H23 109.5 . . ? C19 C22 H24 109.5 . . ? H23 C22 H24 109.5 . . ? C19 C22 H25 109.5 . . ? H23 C22 H25 109.5 . . ? H24 C22 H25 109.5 . . ? C25 C23 C26 107.6(2) . . ? C25 C23 C12 112.59(19) . . ? C26 C23 C12 109.3(2) . . ? C25 C23 C24 109.2(2) . . ? C26 C23 C24 109.7(2) . . ? C12 C23 C24 108.5(2) . . ? C23 C24 H26 109.5 . . ? C23 C24 H27 109.5 . . ? H26 C24 H27 109.5 . . ? C23 C24 H28 109.5 . . ? H26 C24 H28 109.5 . . ? H27 C24 H28 109.5 . . ? C23 C25 H29 109.5 . . ? C23 C25 H30 109.5 . . ? H29 C25 H30 109.5 . . ? C23 C25 H31 109.5 . . ? H29 C25 H31 109.5 . . ? H30 C25 H31 109.5 . . ? C23 C26 H32 109.5 . . ? C23 C26 H33 109.5 . . ? H32 C26 H33 109.5 . . ? C23 C26 H34 109.5 . . ? H32 C26 H34 109.5 . . ? H33 C26 H34 109.5 . . ? C28 C27 C27 118.94(17) . 2_665 ? C28 C27 S1 119.8(2) . . ? C27 C27 S1 121.29(9) 2_665 . ? C29 C28 C27 121.2(3) . . ? C29 C28 H35 119.4 . . ? C27 C28 H35 119.4 . . ? C28 C29 C29 119.90(19) . 2_665 ? C28 C29 H36 120.1 . . ? C29 C29 H36 120.1 2_665 . ? C27 S1 Pt1 103.68(9) . . ? C1 P1 C9 118.29(10) . . ? C1 P1 Pt1 111.42(8) . . ? C9 P1 Pt1 130.22(6) . . ? P1 Pt1 P1 83.67(3) . 2_665 ? P1 Pt1 S1 93.19(2) . 2_665 ? P1 Pt1 S1 176.311(18) 2_665 2_665 ? P1 Pt1 S1 176.311(18) . . ? P1 Pt1 S1 93.19(2) 2_665 . ? S1 Pt1 S1 90.02(3) 2_665 . ? 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 C1 C2 C2 -0.5(3) 2_665 . . 2_665 ? P1 C1 C2 C2 -175.3(4) . . . 2_665 ? C1 C1 C2 C3 179.1(2) 2_665 . . . ? P1 C1 C2 C3 4.4(6) . . . . ? C2 C2 C3 C4 -158.1(3) 2_665 . . . ? C1 C2 C3 C4 22.5(3) . . . . ? C2 C2 C3 C8 23.3(5) 2_665 . . . ? C1 C2 C3 C8 -156.1(3) . . . . ? C8 C3 C4 C5 -1.0(3) . . . . ? C2 C3 C4 C5 -179.7(2) . . . . ? C3 C4 C5 C6 0.7(4) . . . . ? C4 C5 C6 C7 0.7(4) . . . . ? C5 C6 C7 C8 -1.6(5) . . . . ? C6 C7 C8 C3 1.3(5) . . . . ? C4 C3 C8 C7 0.1(4) . . . . ? C2 C3 C8 C7 178.7(2) . . . . ? C14 C9 C10 C11 -1.6(3) . . . . ? P1 C9 C10 C11 -176.74(15) . . . . ? C14 C9 C10 C19 178.32(19) . . . . ? P1 C9 C10 C19 3.2(3) . . . . ? C9 C10 C11 C12 2.0(3) . . . . ? C19 C10 C11 C12 -177.9(2) . . . . ? C10 C11 C12 C13 -1.5(3) . . . . ? C10 C11 C12 C23 179.2(2) . . . . ? C11 C12 C13 C14 0.5(3) . . . . ? C23 C12 C13 C14 179.8(2) . . . . ? C12 C13 C14 C9 -0.2(3) . . . . ? C12 C13 C14 C15 -178.78(18) . . . . ? C10 C9 C14 C13 0.8(3) . . . . ? P1 C9 C14 C13 175.87(15) . . . . ? C10 C9 C14 C15 179.23(17) . . . . ? P1 C9 C14 C15 -5.7(2) . . . . ? C13 C14 C15 C18 -124.8(2) . . . . ? C9 C14 C15 C18 56.8(3) . . . . ? C13 C14 C15 C16 -6.4(2) . . . . ? C9 C14 C15 C16 175.2(2) . . . . ? C13 C14 C15 C17 110.9(2) . . . . ? C9 C14 C15 C17 -67.5(2) . . . . ? C11 C10 C19 C20 -55.1(2) . . . . ? C9 C10 C19 C20 124.9(2) . . . . ? C11 C10 C19 C22 63.7(2) . . . . ? C9 C10 C19 C22 -116.2(2) . . . . ? C11 C10 C19 C21 -176.2(2) . . . . ? C9 C10 C19 C21 3.9(3) . . . . ? C11 C12 C23 C25 -173.7(2) . . . . ? C13 C12 C23 C25 7.0(3) . . . . ? C11 C12 C23 C26 -54.2(3) . . . . ? C13 C12 C23 C26 126.5(2) . . . . ? C11 C12 C23 C24 65.4(3) . . . . ? C13 C12 C23 C24 -113.9(2) . . . . ? C27 C27 C28 C29 -0.1(4) 2_665 . . . ? S1 C27 C28 C29 179.1(2) . . . . ? C27 C28 C29 C29 -0.3(5) . . . 2_665 ? C28 C27 S1 Pt1 179.49(17) . . . . ? C27 C27 S1 Pt1 -1.4(3) 2_665 . . . ? C2 C1 P1 C9 -5.4(5) . . . . ? C1 C1 P1 C9 -179.5(2) 2_665 . . . ? C2 C1 P1 Pt1 177.5(4) . . . . ? C1 C1 P1 Pt1 3.3(3) 2_665 . . . ? C10 C9 P1 C1 -93.69(17) . . . . ? C14 C9 P1 C1 91.15(18) . . . . ? C10 C9 P1 Pt1 82.82(16) . . . . ? C14 C9 P1 Pt1 -92.35(16) . . . . ? C1 P1 Pt1 P1 -1.06(8) . . . 2_665 ? C9 P1 Pt1 P1 -177.75(9) . . . 2_665 ? C1 P1 Pt1 S1 177.01(9) . . . 2_665 ? C9 P1 Pt1 S1 0.31(8) . . . 2_665 ? C1 P1 Pt1 S1 -32.6(3) . . . . ? C9 P1 Pt1 S1 150.7(3) . . . . ? C27 S1 Pt1 P1 -150.1(3) . . . . ? C27 S1 Pt1 P1 178.56(8) . . . 2_665 ? C27 S1 Pt1 S1 0.38(8) . . . 2_665 ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.477 _refine_diff_density_min -1.182 _refine_diff_density_rms 0.081 data_2a _database_code_depnum_ccdc_archive 'CCDC 765285' #TrackingRef '2a.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H82 O2 P2 Pt' _chemical_formula_weight 1188.37 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.264(2) _cell_length_b 16.459(4) _cell_length_c 20.290(5) _cell_angle_alpha 97.529(5) _cell_angle_beta 91.894(5) _cell_angle_gamma 91.270(5) _cell_volume 3064.2(12) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour 'reddish brown' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.288 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1228 _exptl_absorpt_coefficient_mu 2.384 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_min 0.5349 _exptl_absorpt_correction_T_max 0.9319 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ' CCD area detector ' _diffrn_measurement_method ' phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24595 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_sigmaI/netI 0.0522 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.37 _diffrn_reflns_theta_max 27.48 _reflns_number_total 13360 _reflns_number_gt 11499 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku AFC10/Saturn 70 CCD' _computing_cell_refinement 'Rigaku AFC10/Saturn 70 CCD' _computing_data_reduction 'Rigaku AFC10/Saturn 70 CCD' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'ORTEP3 for windows' _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^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13360 _refine_ls_number_parameters 678 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0444 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0886 _refine_ls_wR_factor_gt 0.0831 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _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 0.092583(15) 0.264875(8) 0.180069(7) 0.02314(5) Uani 1 1 d . . . P1 P 0.06393(10) 0.39595(5) 0.23217(5) 0.02286(19) Uani 1 1 d . . . P2 P -0.06256(10) 0.23217(5) 0.25742(5) 0.02444(19) Uani 1 1 d . . . C1 C 0.2169(4) 0.2356(2) 0.09922(18) 0.0269(8) Uani 1 1 d . . . C2 C 0.1528(4) 0.1697(2) 0.11373(18) 0.0263(8) Uani 1 1 d . . . C3 C 0.3075(4) 0.2674(3) 0.0503(2) 0.0371(10) Uani 1 1 d . . . C4 C 0.3860(5) 0.3390(3) 0.0627(2) 0.0476(11) Uani 1 1 d . . . H1 H 0.3794 0.3718 0.1046 0.057 Uiso 1 1 calc R . . C5 C 0.4794(5) 0.3662(3) 0.0136(2) 0.0492(12) Uani 1 1 d . . . H2 H 0.5389 0.4143 0.0238 0.059 Uiso 1 1 calc R . . C6 C 0.4793(5) 0.3211(3) -0.0475(3) 0.0491(12) Uani 1 1 d . . . C7 C 0.3943(6) 0.2509(3) -0.0623(3) 0.0617(15) Uani 1 1 d . . . H3 H 0.3938 0.2213 -0.1057 0.074 Uiso 1 1 calc R . . C8 C 0.3101(6) 0.2232(3) -0.0147(2) 0.0544(13) Uani 1 1 d . . . H4 H 0.2534 0.1741 -0.0255 0.065 Uiso 1 1 calc R . . O1 O 0.5575(4) 0.3432(2) -0.1003(2) 0.0685(11) Uani 1 1 d . . . C9 C 0.6472(6) 0.4126(4) -0.0880(3) 0.0681(16) Uani 1 1 d . . . H5 H 0.5883 0.4614 -0.0806 0.102 Uiso 1 1 calc R . . H6 H 0.7074 0.4161 -0.1264 0.102 Uiso 1 1 calc R . . H7 H 0.7091 0.4091 -0.0485 0.102 Uiso 1 1 calc R . . C10 C 0.1279(4) 0.0822(2) 0.09778(17) 0.0258(8) Uani 1 1 d . . . C11 C 0.0210(4) 0.0419(2) 0.12962(18) 0.0290(8) Uani 1 1 d . . . H8 H -0.0332 0.0727 0.1626 0.035 Uiso 1 1 calc R . . C12 C -0.0074(5) -0.0407(2) 0.11447(19) 0.0341(9) Uani 1 1 d . . . H9 H -0.0822 -0.0660 0.1362 0.041 Uiso 1 1 calc R . . C13 C 0.0725(5) -0.0873(2) 0.06760(19) 0.0343(9) Uani 1 1 d . . . C14 C 0.1809(5) -0.0499(2) 0.0362(2) 0.0361(9) Uani 1 1 d . . . H10 H 0.2375 -0.0815 0.0046 0.043 Uiso 1 1 calc R . . C15 C 0.2069(5) 0.0342(2) 0.0510(2) 0.0349(9) Uani 1 1 d . . . H11 H 0.2804 0.0595 0.0286 0.042 Uiso 1 1 calc R . . O2 O 0.0364(4) -0.16937(17) 0.05606(16) 0.0491(8) Uani 1 1 d . . . C16 C 0.1164(6) -0.2196(3) 0.0084(3) 0.0589(14) Uani 1 1 d . . . H12 H 0.1040 -0.2007 -0.0352 0.088 Uiso 1 1 calc R . . H13 H 0.0812 -0.2766 0.0055 0.088 Uiso 1 1 calc R . . H14 H 0.2190 -0.2162 0.0221 0.088 Uiso 1 1 calc R . . C17 C -0.0490(4) 0.3951(2) 0.29492(18) 0.0245(7) Uani 1 1 d . . . C18 C -0.1104(4) 0.3141(2) 0.30814(18) 0.0266(8) Uani 1 1 d . . . C19 C -0.1267(4) 0.4339(2) 0.35332(17) 0.0241(7) Uani 1 1 d . . . C20 C -0.1858(4) 0.3581(2) 0.36517(18) 0.0255(8) Uani 1 1 d . . . C21 C -0.1298(4) 0.5181(2) 0.38561(17) 0.0224(7) Uani 1 1 d . . . C22 C -0.1224(4) 0.5829(2) 0.34807(19) 0.0308(8) Uani 1 1 d . . . H15 H -0.1161 0.5719 0.3011 0.037 Uiso 1 1 calc R . . C23 C -0.1242(5) 0.6631(2) 0.3784(2) 0.0381(10) Uani 1 1 d . . . H16 H -0.1217 0.7066 0.3520 0.046 Uiso 1 1 calc R . . C24 C -0.1296(5) 0.6804(2) 0.4461(2) 0.0392(10) Uani 1 1 d . . . H17 H -0.1295 0.7357 0.4666 0.047 Uiso 1 1 calc R . . C25 C -0.1353(5) 0.6165(2) 0.48504(19) 0.0343(9) Uani 1 1 d . . . H18 H -0.1381 0.6282 0.5321 0.041 Uiso 1 1 calc R . . C26 C -0.1368(4) 0.5362(2) 0.45482(18) 0.0260(7) Uani 1 1 d . . . H19 H -0.1426 0.4928 0.4813 0.031 Uiso 1 1 calc R . . C27 C -0.2868(4) 0.3303(2) 0.41148(18) 0.0275(8) Uani 1 1 d . . . C28 C -0.2911(6) 0.2480(3) 0.4221(2) 0.0478(12) Uani 1 1 d . . . H20 H -0.2272 0.2105 0.3994 0.057 Uiso 1 1 calc R . . C29 C -0.3886(6) 0.2208(3) 0.4657(3) 0.0613(16) Uani 1 1 d . . . H21 H -0.3910 0.1648 0.4725 0.074 Uiso 1 1 calc R . . C30 C -0.4818(5) 0.2745(3) 0.4990(2) 0.0478(12) Uani 1 1 d . . . H22 H -0.5478 0.2559 0.5289 0.057 Uiso 1 1 calc R . . C31 C -0.4779(4) 0.3560(3) 0.4884(2) 0.0383(10) Uani 1 1 d . . . H23 H -0.5418 0.3933 0.5113 0.046 Uiso 1 1 calc R . . C32 C -0.3831(4) 0.3834(2) 0.44518(18) 0.0277(8) Uani 1 1 d . . . H24 H -0.3830 0.4394 0.4381 0.033 Uiso 1 1 calc R . . C33 C 0.1074(4) 0.5035(2) 0.22436(16) 0.0212(7) Uani 1 1 d . . . C34 C 0.2206(4) 0.5461(2) 0.26510(17) 0.0223(7) Uani 1 1 d . . . C35 C 0.2259(4) 0.6315(2) 0.27080(19) 0.0288(8) Uani 1 1 d . . . H25 H 0.2999 0.6603 0.2986 0.035 Uiso 1 1 calc R . . C36 C 0.1287(4) 0.6767(2) 0.23786(18) 0.0281(8) Uani 1 1 d . . . C37 C 0.0297(4) 0.6328(2) 0.19338(18) 0.0274(8) Uani 1 1 d . . . H26 H -0.0317 0.6625 0.1673 0.033 Uiso 1 1 calc R . . C38 C 0.0150(4) 0.5473(2) 0.18473(16) 0.0223(7) Uani 1 1 d . . . C39 C 0.3390(4) 0.5054(2) 0.30527(19) 0.0292(8) Uani 1 1 d . . . C40 C 0.2775(5) 0.4852(3) 0.3708(2) 0.0513(13) Uani 1 1 d . . . H27 H 0.1944 0.4472 0.3611 0.077 Uiso 1 1 calc R . . H28 H 0.2469 0.5358 0.3970 0.077 Uiso 1 1 calc R . . H29 H 0.3521 0.4599 0.3961 0.077 Uiso 1 1 calc R . . C41 C 0.4705(4) 0.5636(3) 0.3236(2) 0.0409(10) Uani 1 1 d . . . H30 H 0.5476 0.5340 0.3437 0.061 Uiso 1 1 calc R . . H31 H 0.4426 0.6101 0.3555 0.061 Uiso 1 1 calc R . . H32 H 0.5050 0.5837 0.2834 0.061 Uiso 1 1 calc R . . C42 C 0.3991(5) 0.4296(3) 0.2657(3) 0.0551(13) Uani 1 1 d . . . H33 H 0.4290 0.4428 0.2224 0.083 Uiso 1 1 calc R . . H34 H 0.3244 0.3859 0.2590 0.083 Uiso 1 1 calc R . . H35 H 0.4826 0.4112 0.2901 0.083 Uiso 1 1 calc R . . C43 C 0.1380(5) 0.7706(2) 0.2474(2) 0.0390(10) Uani 1 1 d . . . C44 C 0.2503(6) 0.7981(3) 0.2006(3) 0.0552(13) Uani 1 1 d . . . H36 H 0.3450 0.7775 0.2121 0.083 Uiso 1 1 calc R . . H37 H 0.2554 0.8582 0.2053 0.083 Uiso 1 1 calc R . . H38 H 0.2223 0.7764 0.1546 0.083 Uiso 1 1 calc R . . C45 C 0.1829(7) 0.8038(3) 0.3194(2) 0.0587(14) Uani 1 1 d . . . H39 H 0.1129 0.7846 0.3495 0.088 Uiso 1 1 calc R . . H40 H 0.1856 0.8639 0.3248 0.088 Uiso 1 1 calc R . . H41 H 0.2789 0.7841 0.3300 0.088 Uiso 1 1 calc R . . C46 C -0.0089(6) 0.8069(3) 0.2312(3) 0.0544(13) Uani 1 1 d . . . H42 H -0.0337 0.7925 0.1837 0.082 Uiso 1 1 calc R . . H43 H -0.0029 0.8667 0.2422 0.082 Uiso 1 1 calc R . . H44 H -0.0835 0.7845 0.2574 0.082 Uiso 1 1 calc R . . C47 C -0.0970(4) 0.5063(2) 0.13139(19) 0.0339(9) Uani 1 1 d . . . C48 C -0.0232(6) 0.4439(3) 0.0817(2) 0.0458(11) Uani 1 1 d . . . H45 H 0.0584 0.4707 0.0629 0.069 Uiso 1 1 calc R . . H46 H -0.0926 0.4222 0.0459 0.069 Uiso 1 1 calc R . . H47 H 0.0120 0.3989 0.1045 0.069 Uiso 1 1 calc R . . C49 C -0.2267(5) 0.4671(4) 0.1621(3) 0.0614(15) Uani 1 1 d . . . H48 H -0.2973 0.4455 0.1268 0.092 Uiso 1 1 calc R . . H49 H -0.2718 0.5085 0.1935 0.092 Uiso 1 1 calc R . . H50 H -0.1935 0.4223 0.1857 0.092 Uiso 1 1 calc R . . C50 C -0.1606(6) 0.5696(3) 0.0894(2) 0.0498(12) Uani 1 1 d . . . H51 H -0.0818 0.5989 0.0707 0.075 Uiso 1 1 calc R . . H52 H -0.2173 0.6088 0.1177 0.075 Uiso 1 1 calc R . . H53 H -0.2229 0.5413 0.0532 0.075 Uiso 1 1 calc R . . C51 C -0.1428(4) 0.1390(2) 0.28208(17) 0.0221(7) Uani 1 1 d . . . C52 C -0.0644(4) 0.0960(2) 0.32787(17) 0.0221(7) Uani 1 1 d . . . C53 C -0.1358(4) 0.0305(2) 0.3516(2) 0.0300(8) Uani 1 1 d . . . H54 H -0.0860 0.0021 0.3828 0.036 Uiso 1 1 calc R . . C54 C -0.2752(4) 0.0052(2) 0.3317(2) 0.0324(9) Uani 1 1 d . . . C55 C -0.3454(4) 0.0450(2) 0.2841(2) 0.0316(8) Uani 1 1 d . . . H55 H -0.4397 0.0261 0.2687 0.038 Uiso 1 1 calc R . . C56 C -0.2836(4) 0.1119(2) 0.25772(18) 0.0256(7) Uani 1 1 d . . . C57 C 0.0962(4) 0.1135(2) 0.35183(18) 0.0283(8) Uani 1 1 d . . . C58 C 0.1312(6) 0.2026(3) 0.3824(3) 0.0531(13) Uani 1 1 d . . . H74 H 0.2227 0.2050 0.4084 0.080 Uiso 1 1 calc R . . H75 H 0.0537 0.2225 0.4116 0.080 Uiso 1 1 calc R . . H76 H 0.1395 0.2372 0.3468 0.080 Uiso 1 1 calc R . . C59 C 0.1935(4) 0.0904(3) 0.2933(2) 0.0404(10) Uani 1 1 d . . . H77 H 0.1774 0.1275 0.2599 0.061 Uiso 1 1 calc R . . H78 H 0.1708 0.0338 0.2734 0.061 Uiso 1 1 calc R . . H79 H 0.2949 0.0949 0.3091 0.061 Uiso 1 1 calc R . . C60 C 0.1415(5) 0.0610(3) 0.4067(2) 0.0422(10) Uani 1 1 d . . . H80 H 0.1382 0.0029 0.3881 0.063 Uiso 1 1 calc R . . H81 H 0.0750 0.0698 0.4434 0.063 Uiso 1 1 calc R . . H82 H 0.2400 0.0770 0.4233 0.063 Uiso 1 1 calc R . . C61 C -0.3519(5) -0.0665(3) 0.3591(3) 0.0496(13) Uani 1 1 d . . . C62 C -0.2528(7) -0.1096(4) 0.4021(4) 0.086(2) Uani 1 1 d . . . H56 H -0.2279 -0.0734 0.4434 0.129 Uiso 1 1 calc R . . H57 H -0.1646 -0.1239 0.3784 0.129 Uiso 1 1 calc R . . H58 H -0.3012 -0.1596 0.4126 0.129 Uiso 1 1 calc R . . C63 C -0.3944(7) -0.1339(3) 0.3002(4) 0.0772(19) Uani 1 1 d . . . H59 H -0.3101 -0.1464 0.2731 0.116 Uiso 1 1 calc R . . H60 H -0.4719 -0.1142 0.2728 0.116 Uiso 1 1 calc R . . H61 H -0.4280 -0.1835 0.3176 0.116 Uiso 1 1 calc R . . C64 C -0.4879(7) -0.0371(4) 0.3916(4) 0.092(3) Uani 1 1 d . . . H62 H -0.5417 -0.0838 0.4050 0.138 Uiso 1 1 calc R . . H63 H -0.5476 -0.0109 0.3601 0.138 Uiso 1 1 calc R . . H64 H -0.4631 0.0026 0.4309 0.138 Uiso 1 1 calc R . . C65 C -0.3805(4) 0.1505(2) 0.2062(2) 0.0314(8) Uani 1 1 d . . . C66 C -0.2993(5) 0.1756(4) 0.1465(3) 0.0569(14) Uani 1 1 d . . . H65 H -0.3690 0.1920 0.1136 0.085 Uiso 1 1 calc R . . H66 H -0.2449 0.1291 0.1260 0.085 Uiso 1 1 calc R . . H67 H -0.2325 0.2217 0.1618 0.085 Uiso 1 1 calc R . . C67 C -0.4560(5) 0.2246(3) 0.2417(3) 0.0562(13) Uani 1 1 d . . . H68 H -0.5279 0.2439 0.2112 0.084 Uiso 1 1 calc R . . H69 H -0.3845 0.2686 0.2562 0.084 Uiso 1 1 calc R . . H70 H -0.5042 0.2088 0.2806 0.084 Uiso 1 1 calc R . . C68 C -0.4980(5) 0.0903(3) 0.1737(2) 0.0438(11) Uani 1 1 d . . . H71 H -0.5604 0.0739 0.2080 0.066 Uiso 1 1 calc R . . H72 H -0.4531 0.0418 0.1507 0.066 Uiso 1 1 calc R . . H73 H -0.5559 0.1167 0.1417 0.066 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02749(8) 0.01792(7) 0.02459(8) 0.00289(5) 0.00969(5) -0.00009(5) P1 0.0284(5) 0.0163(4) 0.0246(4) 0.0035(3) 0.0094(4) 0.0001(4) P2 0.0302(5) 0.0165(4) 0.0275(5) 0.0036(3) 0.0123(4) -0.0007(4) C1 0.0294(19) 0.0286(19) 0.0244(18) 0.0061(14) 0.0124(15) 0.0027(15) C2 0.0261(18) 0.0277(19) 0.0244(18) -0.0016(14) 0.0067(15) 0.0093(15) C3 0.034(2) 0.035(2) 0.046(2) 0.0161(19) 0.0175(19) 0.0060(18) C4 0.054(3) 0.051(3) 0.038(2) 0.010(2) 0.006(2) -0.014(2) C5 0.055(3) 0.042(3) 0.052(3) 0.014(2) -0.004(2) -0.011(2) C6 0.047(3) 0.051(3) 0.051(3) 0.007(2) 0.024(2) 0.001(2) C7 0.084(4) 0.058(3) 0.042(3) 0.002(2) 0.024(3) -0.010(3) C8 0.071(3) 0.048(3) 0.044(3) 0.001(2) 0.025(3) -0.012(3) O1 0.081(3) 0.062(2) 0.064(2) 0.0093(19) 0.031(2) -0.011(2) C9 0.071(4) 0.073(4) 0.061(3) 0.011(3) 0.023(3) -0.029(3) C10 0.0315(19) 0.0233(17) 0.0218(17) 0.0003(14) -0.0020(15) 0.0029(15) C11 0.037(2) 0.0263(19) 0.0239(18) 0.0026(14) 0.0057(16) 0.0008(16) C12 0.045(2) 0.028(2) 0.030(2) 0.0054(16) 0.0032(18) -0.0050(18) C13 0.049(2) 0.0239(19) 0.0286(19) -0.0018(15) -0.0073(18) 0.0028(18) C14 0.044(2) 0.031(2) 0.030(2) -0.0103(16) 0.0036(18) 0.0074(18) C15 0.040(2) 0.033(2) 0.030(2) -0.0019(16) 0.0076(18) -0.0005(18) O2 0.076(2) 0.0239(15) 0.0434(18) -0.0072(13) -0.0008(16) -0.0036(15) C16 0.091(4) 0.028(2) 0.052(3) -0.014(2) -0.003(3) 0.004(2) C17 0.0293(19) 0.0191(16) 0.0261(18) 0.0043(14) 0.0102(15) 0.0001(14) C18 0.0300(19) 0.0212(17) 0.0298(19) 0.0052(14) 0.0118(16) 0.0019(15) C19 0.0280(18) 0.0204(17) 0.0252(17) 0.0047(14) 0.0088(15) 0.0051(14) C20 0.0310(19) 0.0228(17) 0.0235(17) 0.0038(14) 0.0107(15) 0.0014(15) C21 0.0177(16) 0.0220(17) 0.0277(18) 0.0020(14) 0.0071(14) 0.0052(13) C22 0.040(2) 0.0281(19) 0.0254(18) 0.0023(15) 0.0129(17) 0.0058(17) C23 0.056(3) 0.0223(19) 0.038(2) 0.0100(16) 0.013(2) 0.0058(18) C24 0.051(3) 0.0215(19) 0.044(2) -0.0038(17) 0.014(2) 0.0024(18) C25 0.044(2) 0.032(2) 0.0256(19) -0.0028(16) 0.0064(18) 0.0017(18) C26 0.0275(18) 0.0246(18) 0.0271(18) 0.0063(14) 0.0041(15) 0.0032(15) C27 0.031(2) 0.0256(18) 0.0265(18) 0.0048(14) 0.0096(16) -0.0004(15) C28 0.072(3) 0.029(2) 0.046(3) 0.0091(19) 0.036(2) 0.003(2) C29 0.086(4) 0.036(3) 0.067(3) 0.021(2) 0.042(3) -0.003(3) C30 0.053(3) 0.051(3) 0.042(3) 0.011(2) 0.030(2) -0.005(2) C31 0.032(2) 0.044(2) 0.039(2) 0.0017(19) 0.0159(19) 0.0011(19) C32 0.0256(18) 0.0276(19) 0.0300(19) 0.0022(15) 0.0070(16) 0.0013(15) C33 0.0270(18) 0.0166(16) 0.0203(16) 0.0022(13) 0.0063(14) 0.0001(14) C34 0.0229(17) 0.0244(17) 0.0204(16) 0.0051(13) 0.0024(14) 0.0000(14) C35 0.032(2) 0.0242(18) 0.0293(19) 0.0019(15) -0.0009(16) -0.0055(15) C36 0.039(2) 0.0180(17) 0.0280(19) 0.0031(14) 0.0071(16) -0.0013(15) C37 0.036(2) 0.0235(18) 0.0249(18) 0.0092(14) 0.0033(16) 0.0041(15) C38 0.0286(18) 0.0221(17) 0.0164(15) 0.0022(13) 0.0046(14) 0.0014(14) C39 0.0271(19) 0.0300(19) 0.032(2) 0.0087(16) -0.0001(16) 0.0047(16) C40 0.040(2) 0.081(4) 0.040(2) 0.036(2) -0.008(2) -0.002(2) C41 0.031(2) 0.050(3) 0.043(2) 0.013(2) -0.0073(19) -0.0009(19) C42 0.037(2) 0.049(3) 0.074(4) -0.006(3) -0.017(2) 0.013(2) C43 0.057(3) 0.0179(18) 0.043(2) 0.0038(16) 0.007(2) -0.0010(18) C44 0.073(3) 0.027(2) 0.067(3) 0.011(2) 0.011(3) -0.012(2) C45 0.096(4) 0.024(2) 0.052(3) -0.007(2) 0.001(3) -0.001(2) C46 0.074(4) 0.023(2) 0.068(3) 0.008(2) 0.011(3) 0.011(2) C47 0.040(2) 0.033(2) 0.0276(19) 0.0021(16) -0.0073(17) -0.0016(17) C48 0.071(3) 0.036(2) 0.028(2) -0.0021(17) -0.012(2) 0.008(2) C49 0.038(3) 0.091(4) 0.053(3) 0.010(3) -0.015(2) -0.025(3) C50 0.062(3) 0.046(3) 0.038(2) -0.002(2) -0.017(2) 0.018(2) C51 0.0264(18) 0.0154(15) 0.0249(17) 0.0012(13) 0.0124(15) -0.0002(13) C52 0.0235(17) 0.0192(16) 0.0236(17) 0.0011(13) 0.0063(14) 0.0026(14) C53 0.031(2) 0.0245(18) 0.037(2) 0.0135(16) 0.0011(17) 0.0046(16) C54 0.032(2) 0.0249(19) 0.043(2) 0.0146(17) 0.0056(18) 0.0000(16) C55 0.0229(18) 0.0255(19) 0.048(2) 0.0118(17) 0.0026(17) -0.0027(15) C56 0.0230(18) 0.0252(18) 0.0305(19) 0.0075(15) 0.0092(15) 0.0058(14) C57 0.0287(19) 0.0295(19) 0.0262(18) 0.0023(15) 0.0015(16) -0.0005(16) C58 0.057(3) 0.037(2) 0.059(3) -0.006(2) -0.020(2) -0.007(2) C59 0.025(2) 0.059(3) 0.039(2) 0.014(2) 0.0050(18) 0.0034(19) C60 0.031(2) 0.062(3) 0.037(2) 0.018(2) 0.0005(18) 0.001(2) C61 0.038(2) 0.039(2) 0.079(4) 0.037(2) 0.003(2) -0.008(2) C62 0.072(4) 0.067(4) 0.133(6) 0.074(4) -0.004(4) -0.020(3) C63 0.065(4) 0.042(3) 0.126(6) 0.016(3) 0.012(4) -0.022(3) C64 0.080(4) 0.067(4) 0.144(7) 0.056(4) 0.064(5) 0.008(3) C65 0.0223(18) 0.033(2) 0.042(2) 0.0158(17) 0.0051(17) 0.0053(16) C66 0.037(2) 0.091(4) 0.051(3) 0.041(3) -0.003(2) -0.003(3) C67 0.048(3) 0.047(3) 0.074(4) 0.007(3) -0.009(3) 0.017(2) C68 0.038(2) 0.051(3) 0.043(2) 0.008(2) -0.008(2) 0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C2 2.027(3) . ? Pt1 C1 2.048(3) . ? Pt1 P2 2.2704(9) . ? Pt1 P1 2.2996(10) . ? P1 C17 1.676(4) . ? P1 C33 1.836(3) . ? P2 C18 1.663(4) . ? P2 C51 1.825(3) . ? C1 C2 1.297(5) . ? C1 C3 1.461(5) . ? C2 C10 1.446(5) . ? C3 C4 1.361(6) . ? C3 C8 1.421(6) . ? C4 C5 1.449(6) . ? C5 C6 1.360(7) . ? C6 C7 1.377(7) . ? C6 O1 1.395(6) . ? C7 C8 1.377(7) . ? O1 C9 1.387(6) . ? C10 C15 1.391(5) . ? C10 C11 1.401(5) . ? C11 C12 1.372(5) . ? C12 C13 1.387(6) . ? C13 O2 1.372(5) . ? C13 C14 1.383(6) . ? C14 C15 1.392(5) . ? O2 C16 1.427(5) . ? C17 C19 1.487(5) . ? C17 C18 1.498(5) . ? C18 C20 1.485(5) . ? C19 C20 1.405(5) . ? C19 C21 1.454(5) . ? C20 C27 1.456(5) . ? C21 C22 1.391(5) . ? C21 C26 1.401(5) . ? C22 C23 1.381(5) . ? C23 C24 1.369(6) . ? C24 C25 1.397(6) . ? C25 C26 1.381(5) . ? C27 C32 1.395(5) . ? C27 C28 1.400(5) . ? C28 C29 1.391(6) . ? C29 C30 1.378(7) . ? C30 C31 1.386(6) . ? C31 C32 1.371(5) . ? C33 C34 1.425(5) . ? C33 C38 1.426(5) . ? C34 C35 1.395(5) . ? C34 C39 1.559(5) . ? C35 C36 1.389(5) . ? C36 C37 1.387(5) . ? C36 C43 1.533(5) . ? C37 C38 1.397(5) . ? C38 C47 1.552(5) . ? C39 C42 1.520(6) . ? C39 C40 1.536(6) . ? C39 C41 1.538(6) . ? C43 C44 1.531(6) . ? C43 C45 1.532(6) . ? C43 C46 1.541(7) . ? C47 C48 1.531(6) . ? C47 C49 1.539(6) . ? C47 C50 1.545(6) . ? C51 C56 1.421(5) . ? C51 C52 1.429(5) . ? C52 C53 1.398(5) . ? C52 C57 1.559(5) . ? C53 C54 1.379(5) . ? C54 C55 1.388(5) . ? C54 C61 1.538(5) . ? C55 C56 1.405(5) . ? C56 C65 1.563(5) . ? C57 C59 1.528(5) . ? C57 C58 1.539(6) . ? C57 C60 1.550(5) . ? C61 C62 1.498(7) . ? C61 C64 1.501(7) . ? C61 C63 1.554(8) . ? C65 C68 1.528(6) . ? C65 C67 1.529(6) . ? C65 C66 1.544(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Pt1 C1 37.13(15) . . ? C2 Pt1 P2 115.48(11) . . ? C1 Pt1 P2 152.60(11) . . ? C2 Pt1 P1 161.40(11) . . ? C1 Pt1 P1 124.40(11) . . ? P2 Pt1 P1 82.96(3) . . ? C17 P1 C33 107.50(16) . . ? C17 P1 Pt1 110.25(13) . . ? C33 P1 Pt1 141.87(11) . . ? C18 P2 C51 110.54(16) . . ? C18 P2 Pt1 112.28(13) . . ? C51 P2 Pt1 137.09(11) . . ? C2 C1 C3 143.3(4) . . ? C2 C1 Pt1 70.6(2) . . ? C3 C1 Pt1 145.8(3) . . ? C1 C2 C10 147.7(4) . . ? C1 C2 Pt1 72.3(2) . . ? C10 C2 Pt1 140.1(3) . . ? C4 C3 C8 117.8(4) . . ? C4 C3 C1 123.4(4) . . ? C8 C3 C1 118.7(4) . . ? C3 C4 C5 121.5(4) . . ? C6 C5 C4 118.1(4) . . ? C5 C6 C7 121.1(4) . . ? C5 C6 O1 123.7(5) . . ? C7 C6 O1 115.1(4) . . ? C6 C7 C8 120.8(5) . . ? C7 C8 C3 120.5(5) . . ? C9 O1 C6 117.7(4) . . ? C15 C10 C11 116.9(3) . . ? C15 C10 C2 122.6(3) . . ? C11 C10 C2 120.5(3) . . ? C12 C11 C10 121.9(4) . . ? C11 C12 C13 120.2(4) . . ? O2 C13 C14 124.6(4) . . ? O2 C13 C12 115.9(4) . . ? C14 C13 C12 119.5(4) . . ? C13 C14 C15 119.7(4) . . ? C10 C15 C14 121.7(4) . . ? C13 O2 C16 117.7(4) . . ? C19 C17 C18 88.1(3) . . ? C19 C17 P1 153.8(3) . . ? C18 C17 P1 118.0(3) . . ? C20 C18 C17 88.3(3) . . ? C20 C18 P2 155.2(3) . . ? C17 C18 P2 116.4(3) . . ? C20 C19 C21 135.8(3) . . ? C20 C19 C17 91.9(3) . . ? C21 C19 C17 132.2(3) . . ? C19 C20 C27 135.9(3) . . ? C19 C20 C18 91.7(3) . . ? C27 C20 C18 132.3(3) . . ? C22 C21 C26 118.4(3) . . ? C22 C21 C19 120.3(3) . . ? C26 C21 C19 121.3(3) . . ? C23 C22 C21 120.6(4) . . ? C24 C23 C22 120.7(4) . . ? C23 C24 C25 119.8(4) . . ? C26 C25 C24 119.7(4) . . ? C25 C26 C21 120.8(3) . . ? C32 C27 C28 118.3(3) . . ? C32 C27 C20 121.8(3) . . ? C28 C27 C20 119.9(3) . . ? C29 C28 C27 120.3(4) . . ? C30 C29 C28 120.5(4) . . ? C29 C30 C31 119.2(4) . . ? C32 C31 C30 120.8(4) . . ? C31 C32 C27 120.9(4) . . ? C34 C33 C38 119.9(3) . . ? C34 C33 P1 119.8(3) . . ? C38 C33 P1 119.6(3) . . ? C35 C34 C33 117.9(3) . . ? C35 C34 C39 116.5(3) . . ? C33 C34 C39 125.6(3) . . ? C36 C35 C34 123.4(3) . . ? C37 C36 C35 116.9(3) . . ? C37 C36 C43 122.0(4) . . ? C35 C36 C43 121.0(4) . . ? C36 C37 C38 123.7(3) . . ? C37 C38 C33 117.5(3) . . ? C37 C38 C47 118.1(3) . . ? C33 C38 C47 124.3(3) . . ? C42 C39 C40 111.1(4) . . ? C42 C39 C41 105.0(3) . . ? C40 C39 C41 107.0(3) . . ? C42 C39 C34 112.5(3) . . ? C40 C39 C34 109.5(3) . . ? C41 C39 C34 111.5(3) . . ? C44 C43 C45 109.4(4) . . ? C44 C43 C36 108.6(3) . . ? C45 C43 C36 110.7(3) . . ? C44 C43 C46 109.1(4) . . ? C45 C43 C46 108.0(4) . . ? C36 C43 C46 111.1(4) . . ? C48 C47 C49 111.5(4) . . ? C48 C47 C50 105.2(3) . . ? C49 C47 C50 106.0(4) . . ? C48 C47 C38 110.1(3) . . ? C49 C47 C38 112.6(3) . . ? C50 C47 C38 111.2(3) . . ? C56 C51 C52 120.9(3) . . ? C56 C51 P2 120.0(3) . . ? C52 C51 P2 119.1(3) . . ? C53 C52 C51 117.5(3) . . ? C53 C52 C57 116.9(3) . . ? C51 C52 C57 125.6(3) . . ? C54 C53 C52 123.1(3) . . ? C53 C54 C55 118.1(3) . . ? C53 C54 C61 122.1(4) . . ? C55 C54 C61 119.8(4) . . ? C54 C55 C56 123.1(4) . . ? C55 C56 C51 117.1(3) . . ? C55 C56 C65 115.9(3) . . ? C51 C56 C65 126.9(3) . . ? C59 C57 C58 109.3(4) . . ? C59 C57 C60 106.9(3) . . ? C58 C57 C60 104.9(3) . . ? C59 C57 C52 109.0(3) . . ? C58 C57 C52 114.7(3) . . ? C60 C57 C52 111.7(3) . . ? C62 C61 C64 114.5(5) . . ? C62 C61 C54 112.2(4) . . ? C64 C61 C54 109.5(4) . . ? C62 C61 C63 103.3(5) . . ? C64 C61 C63 108.1(5) . . ? C54 C61 C63 108.8(4) . . ? C68 C65 C67 107.4(3) . . ? C68 C65 C66 103.6(4) . . ? C67 C65 C66 109.9(4) . . ? C68 C65 C56 112.0(3) . . ? C67 C65 C56 109.3(4) . . ? C66 C65 C56 114.5(3) . . ? _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.952 _refine_diff_density_max 2.034 _refine_diff_density_min -0.595 _refine_diff_density_rms 0.101 data_2c _database_code_depnum_ccdc_archive 'CCDC 765286' #TrackingRef '2c.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H76 F6 P2 Pt' _chemical_formula_weight 1264.32 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' 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.164(3) _cell_length_b 16.791(5) _cell_length_c 21.506(7) _cell_angle_alpha 70.738(8) _cell_angle_beta 82.039(12) _cell_angle_gamma 87.536(12) _cell_volume 3093.9(17) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description platelet _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.357 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1292 _exptl_absorpt_coefficient_mu 2.376 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.5880 _exptl_absorpt_correction_T_max 0.9321 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ' CCD area detector ' _diffrn_measurement_method ' phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25002 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0541 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 27.47 _reflns_number_total 13521 _reflns_number_gt 12151 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku AFC10/Saturn 70 CCD' _computing_cell_refinement 'Rigaku AFC10/Saturn 70 CCD' _computing_data_reduction 'Rigaku AFC10/Saturn 70 CCD' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'ORTEP3 for windows' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+5.6174P] 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 13521 _refine_ls_number_parameters 714 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0501 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.1077 _refine_ls_wR_factor_gt 0.1011 _refine_ls_goodness_of_fit_ref 0.940 _refine_ls_restrained_S_all 0.940 _refine_ls_shift/su_max 0.004 _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 0.132400(17) 0.207085(10) 0.302976(8) 0.02119(6) Uani 1 1 d . . . P1 P 0.19610(12) 0.18231(6) 0.20471(5) 0.0206(2) Uani 1 1 d . . . P2 P 0.29797(12) 0.31448(6) 0.25585(5) 0.0192(2) Uani 1 1 d . . . C1 C -0.0144(5) 0.1318(3) 0.3763(2) 0.0257(9) Uani 1 1 d . . . C2 C 0.0286(5) 0.1896(3) 0.3965(2) 0.0232(8) Uani 1 1 d . . . C3 C -0.1054(5) 0.0576(3) 0.3880(2) 0.0282(9) Uani 1 1 d . . . C4 C -0.1169(6) 0.0283(3) 0.3354(3) 0.0384(12) Uani 1 1 d . . . H1 H -0.0667 0.0570 0.2925 0.046 Uiso 1 1 calc R . . C5 C -0.2011(6) -0.0426(3) 0.3452(3) 0.0421(12) Uani 1 1 d . . . H2 H -0.2086 -0.0622 0.3091 0.051 Uiso 1 1 calc R . . C6 C -0.2739(6) -0.0848(3) 0.4074(3) 0.0398(12) Uani 1 1 d . . . C7 C -0.2607(8) -0.0579(4) 0.4598(3) 0.0577(18) Uani 1 1 d . . . H3 H -0.3099 -0.0878 0.5026 0.069 Uiso 1 1 calc R . . C8 C -0.1766(7) 0.0124(4) 0.4512(3) 0.0481(15) Uani 1 1 d . . . H4 H -0.1671 0.0300 0.4881 0.058 Uiso 1 1 calc R . . C9 C -0.3646(8) -0.1613(4) 0.4175(3) 0.0561(17) Uani 1 1 d . . . F1 F -0.3272(4) -0.2288(2) 0.4644(2) 0.0630(11) Uani 1 1 d . . . F2 F -0.3676(9) -0.1796(4) 0.3638(2) 0.139(3) Uani 1 1 d . . . F3 F -0.5076(5) -0.1507(3) 0.4387(3) 0.105(2) Uani 1 1 d . . . C10 C 0.0163(5) 0.2313(3) 0.4467(2) 0.0247(9) Uani 1 1 d . . . C11 C 0.0841(5) 0.3093(3) 0.4319(2) 0.0290(9) Uani 1 1 d . . . H5 H 0.1409 0.3333 0.3897 0.035 Uiso 1 1 calc R . . C12 C 0.0710(6) 0.3529(3) 0.4771(3) 0.0350(11) Uani 1 1 d . . . H6 H 0.1188 0.4058 0.4660 0.042 Uiso 1 1 calc R . . C13 C -0.0117(6) 0.3188(4) 0.5381(3) 0.0392(12) Uani 1 1 d . . . C14 C -0.0796(7) 0.2403(4) 0.5549(3) 0.0513(15) Uani 1 1 d . . . H7 H -0.1346 0.2162 0.5975 0.062 Uiso 1 1 calc R . . C15 C -0.0662(6) 0.1978(4) 0.5091(2) 0.0401(12) Uani 1 1 d . . . H8 H -0.1142 0.1449 0.5203 0.048 Uiso 1 1 calc R . . C16 C -0.0285(7) 0.3661(5) 0.5868(3) 0.0564(16) Uani 1 1 d . . . F4 F -0.0455(7) 0.3166(3) 0.6490(2) 0.1050(19) Uani 1 1 d . . . F5 F -0.1471(5) 0.4164(3) 0.5809(3) 0.0836(14) Uani 1 1 d . . . F6 F 0.0825(5) 0.4189(4) 0.5782(3) 0.0940(17) Uani 1 1 d . . . C17 C 0.3242(4) 0.2510(2) 0.1548(2) 0.0197(8) Uani 1 1 d . . . C18 C 0.3762(4) 0.3153(2) 0.18011(19) 0.0199(8) Uani 1 1 d . . . C19 C 0.4224(4) 0.2893(2) 0.0920(2) 0.0212(8) Uani 1 1 d . . . C20 C 0.4756(4) 0.3486(2) 0.1163(2) 0.0191(8) Uani 1 1 d . . . C21 C 0.4452(4) 0.2667(3) 0.0316(2) 0.0208(8) Uani 1 1 d . . . C22 C 0.4276(5) 0.1822(3) 0.0359(2) 0.0323(10) Uani 1 1 d . . . H9 H 0.4015 0.1408 0.0781 0.039 Uiso 1 1 calc R . . C23 C 0.4478(6) 0.1586(4) -0.0203(3) 0.0430(13) Uani 1 1 d . . . H10 H 0.4376 0.1010 -0.0165 0.052 Uiso 1 1 calc R . . C24 C 0.4825(6) 0.2182(4) -0.0820(3) 0.0462(14) Uani 1 1 d . . . H11 H 0.4966 0.2016 -0.1206 0.055 Uiso 1 1 calc R . . C25 C 0.4970(6) 0.3018(4) -0.0880(2) 0.0376(11) Uani 1 1 d . . . H12 H 0.5208 0.3427 -0.1307 0.045 Uiso 1 1 calc R . . C26 C 0.4769(5) 0.3266(3) -0.0317(2) 0.0268(9) Uani 1 1 d . . . H13 H 0.4846 0.3845 -0.0363 0.032 Uiso 1 1 calc R . . C27 C 0.5915(4) 0.4116(3) 0.09592(18) 0.0225(9) Uani 1 1 d . . . C28 C 0.6127(5) 0.4551(3) 0.1411(2) 0.0251(9) Uani 1 1 d . . . H14 H 0.5492 0.4435 0.1820 0.030 Uiso 1 1 calc R . . C29 C 0.7249(5) 0.5141(3) 0.1260(2) 0.0286(9) Uani 1 1 d . . . H15 H 0.7395 0.5415 0.1569 0.034 Uiso 1 1 calc R . . C30 C 0.8156(5) 0.5332(3) 0.0660(2) 0.0286(9) Uani 1 1 d . . . H16 H 0.8922 0.5736 0.0559 0.034 Uiso 1 1 calc R . . C31 C 0.7956(5) 0.4937(3) 0.0203(2) 0.0307(10) Uani 1 1 d . . . H17 H 0.8571 0.5075 -0.0212 0.037 Uiso 1 1 calc R . . C32 C 0.6832(5) 0.4332(3) 0.0362(2) 0.0289(9) Uani 1 1 d . . . H18 H 0.6699 0.4063 0.0049 0.035 Uiso 1 1 calc R . . C33 C 0.1441(4) 0.0995(2) 0.1743(2) 0.0194(8) Uani 1 1 d . . . C34 C 0.0227(4) 0.1120(3) 0.1370(2) 0.0228(8) Uani 1 1 d . . . C35 C -0.0259(5) 0.0421(3) 0.1238(2) 0.0282(9) Uani 1 1 d . . . H19 H -0.1055 0.0497 0.0984 0.034 Uiso 1 1 calc R . . C36 C 0.0355(6) -0.0373(3) 0.1456(2) 0.0327(10) Uani 1 1 d . . . C37 C 0.1532(6) -0.0465(3) 0.1805(3) 0.0341(11) Uani 1 1 d . . . H20 H 0.1967 -0.1007 0.1951 0.041 Uiso 1 1 calc R . . C38 C 0.2131(5) 0.0188(3) 0.1959(2) 0.0256(9) Uani 1 1 d . . . C39 C -0.0611(5) 0.1969(3) 0.1100(2) 0.0251(9) Uani 1 1 d . . . C40 C 0.0408(5) 0.2635(3) 0.0588(3) 0.0374(11) Uani 1 1 d . . . H21 H -0.0158 0.3146 0.0398 0.056 Uiso 1 1 calc R . . H22 H 0.0841 0.2417 0.0233 0.056 Uiso 1 1 calc R . . H23 H 0.1194 0.2770 0.0803 0.056 Uiso 1 1 calc R . . C41 C -0.1317(6) 0.2284(4) 0.1664(3) 0.0439(13) Uani 1 1 d . . . H24 H -0.0543 0.2432 0.1879 0.066 Uiso 1 1 calc R . . H25 H -0.1943 0.1838 0.1990 0.066 Uiso 1 1 calc R . . H26 H -0.1917 0.2783 0.1482 0.066 Uiso 1 1 calc R . . C42 C -0.1895(6) 0.1872(4) 0.0739(3) 0.0441(13) Uani 1 1 d . . . H27 H -0.2419 0.2409 0.0596 0.066 Uiso 1 1 calc R . . H28 H -0.2574 0.1436 0.1042 0.066 Uiso 1 1 calc R . . H29 H -0.1508 0.1709 0.0350 0.066 Uiso 1 1 calc R . . C43 C -0.0261(7) -0.1141(3) 0.1342(3) 0.0499(15) Uani 1 1 d . . . C44 C -0.0961(19) -0.1725(8) 0.1980(5) 0.189(9) Uani 1 1 d . . . H30 H -0.1934 -0.1510 0.2098 0.284 Uiso 1 1 calc R . . H31 H -0.0344 -0.1771 0.2327 0.284 Uiso 1 1 calc R . . H32 H -0.1069 -0.2283 0.1938 0.284 Uiso 1 1 calc R . . C45 C -0.1244(13) -0.0900(5) 0.0806(6) 0.122(5) Uani 1 1 d . . . H33 H -0.1531 -0.1407 0.0722 0.183 Uiso 1 1 calc R . . H34 H -0.0716 -0.0513 0.0398 0.183 Uiso 1 1 calc R . . H35 H -0.2128 -0.0621 0.0948 0.183 Uiso 1 1 calc R . . C46 C 0.1011(11) -0.1599(6) 0.1056(6) 0.110(4) Uani 1 1 d . . . H36 H 0.1728 -0.1790 0.1372 0.166 Uiso 1 1 calc R . . H37 H 0.1493 -0.1212 0.0636 0.166 Uiso 1 1 calc R . . H38 H 0.0623 -0.2088 0.0977 0.166 Uiso 1 1 calc R . . C47 C 0.3426(6) -0.0065(3) 0.2390(3) 0.0374(11) Uani 1 1 d . . . C48 C 0.2809(10) -0.0191(8) 0.3115(4) 0.112(4) Uani 1 1 d . . . H39 H 0.3600 -0.0375 0.3394 0.168 Uiso 1 1 calc R . . H40 H 0.2031 -0.0621 0.3262 0.168 Uiso 1 1 calc R . . H41 H 0.2400 0.0342 0.3153 0.168 Uiso 1 1 calc R . . C49 C 0.4639(9) 0.0555(5) 0.2218(6) 0.119(5) Uani 1 1 d . . . H42 H 0.5406 0.0326 0.2503 0.178 Uiso 1 1 calc R . . H43 H 0.4258 0.1080 0.2283 0.178 Uiso 1 1 calc R . . H44 H 0.5058 0.0670 0.1752 0.178 Uiso 1 1 calc R . . C50 C 0.4128(13) -0.0884(7) 0.2364(8) 0.158(7) Uani 1 1 d . . . H45 H 0.4526 -0.0825 0.1904 0.236 Uiso 1 1 calc R . . H46 H 0.3387 -0.1335 0.2529 0.236 Uiso 1 1 calc R . . H47 H 0.4927 -0.1024 0.2641 0.236 Uiso 1 1 calc R . . C51 C 0.3621(4) 0.3991(2) 0.28118(19) 0.0173(7) Uani 1 1 d . . . C52 C 0.2922(4) 0.4797(3) 0.26166(19) 0.0198(8) Uani 1 1 d . . . C53 C 0.3531(5) 0.5445(3) 0.2774(2) 0.0234(8) Uani 1 1 d . . . H48 H 0.3087 0.5986 0.2645 0.028 Uiso 1 1 calc R . . C54 C 0.4754(5) 0.5334(3) 0.3109(2) 0.0261(9) Uani 1 1 d . . . C55 C 0.5353(5) 0.4536(3) 0.3318(2) 0.0260(9) Uani 1 1 d . . . H49 H 0.6166 0.4453 0.3563 0.031 Uiso 1 1 calc R . . C56 C 0.4831(4) 0.3842(3) 0.3191(2) 0.0220(8) Uani 1 1 d . . . C57 C 0.1538(5) 0.5021(3) 0.2247(2) 0.0244(9) Uani 1 1 d . . . C58 C 0.1866(6) 0.4976(4) 0.1534(2) 0.0404(12) Uani 1 1 d . . . H50 H 0.1929 0.4384 0.1554 0.061 Uiso 1 1 calc R . . H51 H 0.2804 0.5261 0.1318 0.061 Uiso 1 1 calc R . . H52 H 0.1073 0.5255 0.1279 0.061 Uiso 1 1 calc R . . C59 C 0.0226(5) 0.4452(3) 0.2642(3) 0.0389(12) Uani 1 1 d . . . H53 H 0.0466 0.3864 0.2683 0.058 Uiso 1 1 calc R . . H54 H -0.0641 0.4623 0.2409 0.058 Uiso 1 1 calc R . . H55 H 0.0015 0.4506 0.3085 0.058 Uiso 1 1 calc R . . C60 C 0.1008(6) 0.5931(3) 0.2164(3) 0.0352(11) Uani 1 1 d . . . H56 H 0.0095 0.6031 0.1960 0.053 Uiso 1 1 calc R . . H57 H 0.1766 0.6330 0.1878 0.053 Uiso 1 1 calc R . . H58 H 0.0826 0.6008 0.2600 0.053 Uiso 1 1 calc R . . C61 C 0.5451(6) 0.6064(3) 0.3250(3) 0.0363(11) Uani 1 1 d . . . C62 C 0.4655(7) 0.6903(3) 0.2981(3) 0.0518(15) Uani 1 1 d . . . H59 H 0.4678 0.7050 0.2499 0.078 Uiso 1 1 calc R . . H60 H 0.5148 0.7347 0.3078 0.078 Uiso 1 1 calc R . . H61 H 0.3630 0.6850 0.3193 0.078 Uiso 1 1 calc R . . C63 C 0.5417(7) 0.5847(4) 0.4004(3) 0.0505(15) Uani 1 1 d . . . H62 H 0.5869 0.6307 0.4097 0.076 Uiso 1 1 calc R . . H63 H 0.5968 0.5325 0.4178 0.076 Uiso 1 1 calc R . . H64 H 0.4394 0.5769 0.4219 0.076 Uiso 1 1 calc R . . C64 C 0.7072(6) 0.6165(4) 0.2917(4) 0.0533(16) Uani 1 1 d . . . H65 H 0.7099 0.6307 0.2436 0.080 Uiso 1 1 calc R . . H66 H 0.7599 0.5635 0.3092 0.080 Uiso 1 1 calc R . . H67 H 0.7542 0.6617 0.3013 0.080 Uiso 1 1 calc R . . C65 C 0.5656(5) 0.2988(3) 0.3456(2) 0.0255(9) Uani 1 1 d . . . C66 C 0.4620(6) 0.2239(3) 0.3803(3) 0.0405(12) Uani 1 1 d . . . H68 H 0.4176 0.2084 0.3470 0.061 Uiso 1 1 calc R . . H69 H 0.3843 0.2393 0.4104 0.061 Uiso 1 1 calc R . . H70 H 0.5177 0.1759 0.4057 0.061 Uiso 1 1 calc R . . C67 C 0.6674(6) 0.2824(4) 0.2881(3) 0.0412(12) Uani 1 1 d . . . H71 H 0.7235 0.2306 0.3053 0.062 Uiso 1 1 calc R . . H72 H 0.7357 0.3300 0.2669 0.062 Uiso 1 1 calc R . . H73 H 0.6081 0.2762 0.2554 0.062 Uiso 1 1 calc R . . C68 C 0.6643(6) 0.3006(3) 0.3975(3) 0.0397(12) Uani 1 1 d . . . H74 H 0.6048 0.3154 0.4336 0.060 Uiso 1 1 calc R . . H75 H 0.7424 0.3427 0.3764 0.060 Uiso 1 1 calc R . . H76 H 0.7084 0.2449 0.4155 0.060 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02327(9) 0.01994(9) 0.02051(9) -0.00724(6) 0.00017(6) -0.00638(6) P1 0.0234(5) 0.0181(5) 0.0222(5) -0.0097(4) 0.0008(4) -0.0057(4) P2 0.0209(5) 0.0185(5) 0.0192(5) -0.0081(4) 0.0008(4) -0.0064(4) C1 0.025(2) 0.027(2) 0.021(2) -0.0024(16) 0.0007(16) -0.0084(17) C2 0.022(2) 0.027(2) 0.0185(19) -0.0055(16) -0.0013(16) -0.0017(16) C3 0.031(2) 0.024(2) 0.029(2) -0.0066(17) -0.0028(18) -0.0094(18) C4 0.047(3) 0.038(3) 0.028(2) -0.008(2) 0.000(2) -0.019(2) C5 0.052(3) 0.038(3) 0.041(3) -0.015(2) -0.009(2) -0.015(2) C6 0.046(3) 0.030(2) 0.040(3) 0.002(2) -0.019(2) -0.017(2) C7 0.076(4) 0.057(4) 0.032(3) -0.003(3) 0.003(3) -0.043(3) C8 0.066(4) 0.046(3) 0.032(3) -0.013(2) 0.005(3) -0.035(3) C9 0.070(4) 0.044(3) 0.051(3) 0.000(3) -0.025(3) -0.032(3) F1 0.075(2) 0.0307(17) 0.076(3) 0.0037(16) -0.034(2) -0.0171(16) F2 0.257(8) 0.106(4) 0.058(3) -0.013(3) -0.024(4) -0.135(5) F3 0.058(3) 0.056(3) 0.175(6) 0.015(3) -0.049(3) -0.029(2) C10 0.020(2) 0.034(2) 0.021(2) -0.0103(17) -0.0037(16) -0.0027(17) C11 0.028(2) 0.036(2) 0.023(2) -0.0111(18) -0.0006(18) 0.0004(19) C12 0.036(3) 0.036(3) 0.038(3) -0.020(2) -0.007(2) -0.001(2) C13 0.034(3) 0.059(3) 0.034(3) -0.026(2) -0.006(2) 0.002(2) C14 0.054(4) 0.075(4) 0.024(2) -0.016(3) 0.006(2) -0.020(3) C15 0.043(3) 0.051(3) 0.028(2) -0.016(2) 0.004(2) -0.019(2) C16 0.056(4) 0.079(5) 0.049(4) -0.042(3) -0.002(3) -0.005(3) F4 0.184(6) 0.103(4) 0.041(2) -0.045(2) -0.009(3) 0.003(4) F5 0.072(3) 0.098(3) 0.106(4) -0.074(3) -0.001(3) 0.016(3) F6 0.080(3) 0.141(4) 0.102(4) -0.097(4) 0.002(3) -0.026(3) C17 0.0162(19) 0.0220(19) 0.0222(19) -0.0097(16) -0.0001(15) -0.0030(15) C18 0.020(2) 0.0193(18) 0.0169(18) -0.0022(14) 0.0004(15) 0.0003(15) C19 0.0187(19) 0.0193(19) 0.027(2) -0.0104(16) -0.0008(16) 0.0010(15) C20 0.0175(19) 0.0199(19) 0.0206(19) -0.0084(15) -0.0005(15) 0.0022(15) C21 0.0123(18) 0.027(2) 0.024(2) -0.0112(16) -0.0010(15) 0.0027(15) C22 0.037(3) 0.032(2) 0.032(2) -0.015(2) -0.004(2) -0.003(2) C23 0.056(3) 0.038(3) 0.046(3) -0.030(2) -0.006(3) -0.001(2) C24 0.049(3) 0.065(4) 0.036(3) -0.034(3) -0.003(2) 0.000(3) C25 0.037(3) 0.054(3) 0.020(2) -0.013(2) 0.0028(19) -0.007(2) C26 0.022(2) 0.034(2) 0.025(2) -0.0122(18) -0.0032(17) 0.0018(18) C27 0.0098(17) 0.039(2) 0.0104(17) 0.0037(16) -0.0004(14) -0.0117(16) C28 0.029(2) 0.025(2) 0.022(2) -0.0088(17) -0.0002(17) -0.0044(17) C29 0.030(2) 0.031(2) 0.025(2) -0.0095(18) -0.0009(18) -0.0090(18) C30 0.021(2) 0.028(2) 0.034(2) -0.0059(18) -0.0006(18) -0.0075(17) C31 0.025(2) 0.043(3) 0.018(2) -0.0049(18) 0.0079(17) -0.013(2) C32 0.025(2) 0.036(2) 0.032(2) -0.018(2) -0.0026(18) -0.0043(18) C33 0.021(2) 0.0175(18) 0.0201(19) -0.0087(15) 0.0038(15) -0.0050(15) C34 0.019(2) 0.024(2) 0.026(2) -0.0110(17) 0.0024(16) -0.0026(16) C35 0.028(2) 0.030(2) 0.031(2) -0.0155(19) -0.0055(18) -0.0076(18) C36 0.041(3) 0.026(2) 0.037(3) -0.0173(19) -0.003(2) -0.007(2) C37 0.044(3) 0.017(2) 0.041(3) -0.0089(19) -0.007(2) 0.0013(19) C38 0.029(2) 0.021(2) 0.029(2) -0.0101(17) -0.0071(18) 0.0005(17) C39 0.026(2) 0.023(2) 0.028(2) -0.0111(17) -0.0055(18) 0.0028(17) C40 0.032(3) 0.030(2) 0.041(3) 0.003(2) -0.006(2) -0.001(2) C41 0.045(3) 0.048(3) 0.044(3) -0.022(3) -0.011(2) 0.018(3) C42 0.036(3) 0.042(3) 0.055(3) -0.012(3) -0.020(3) 0.004(2) C43 0.073(4) 0.030(3) 0.056(4) -0.025(3) -0.009(3) -0.015(3) C44 0.35(2) 0.136(10) 0.088(7) -0.056(7) 0.061(10) -0.193(13) C45 0.167(10) 0.059(5) 0.181(11) -0.057(6) -0.113(9) -0.009(6) C46 0.120(8) 0.090(6) 0.177(11) -0.105(8) -0.057(8) 0.018(6) C47 0.042(3) 0.027(2) 0.046(3) -0.010(2) -0.020(2) 0.010(2) C48 0.089(6) 0.170(11) 0.056(5) -0.004(6) -0.036(5) 0.044(7) C49 0.058(5) 0.071(5) 0.191(11) 0.034(6) -0.080(6) -0.015(4) C50 0.145(9) 0.130(9) 0.301(17) -0.166(11) -0.168(11) 0.116(8) C51 0.0167(18) 0.0192(18) 0.0186(18) -0.0102(15) 0.0000(14) -0.0050(14) C52 0.0196(19) 0.0219(19) 0.0184(18) -0.0079(15) 0.0006(15) -0.0048(15) C53 0.027(2) 0.0163(19) 0.029(2) -0.0101(16) -0.0057(17) 0.0017(16) C54 0.029(2) 0.025(2) 0.029(2) -0.0148(18) -0.0046(18) -0.0067(17) C55 0.025(2) 0.031(2) 0.027(2) -0.0132(18) -0.0078(17) -0.0008(17) C56 0.021(2) 0.026(2) 0.0197(19) -0.0089(16) -0.0005(16) -0.0043(16) C57 0.022(2) 0.026(2) 0.027(2) -0.0095(17) -0.0086(17) 0.0028(17) C58 0.039(3) 0.056(3) 0.029(2) -0.016(2) -0.014(2) 0.015(2) C59 0.022(2) 0.028(2) 0.062(3) -0.007(2) -0.010(2) 0.0020(19) C60 0.035(3) 0.029(2) 0.043(3) -0.011(2) -0.011(2) 0.004(2) C61 0.038(3) 0.032(2) 0.047(3) -0.021(2) -0.008(2) -0.008(2) C62 0.070(4) 0.031(3) 0.067(4) -0.026(3) -0.022(3) -0.007(3) C63 0.064(4) 0.053(3) 0.049(3) -0.033(3) -0.012(3) -0.012(3) C64 0.042(3) 0.056(4) 0.071(4) -0.035(3) 0.004(3) -0.024(3) C65 0.020(2) 0.027(2) 0.028(2) -0.0070(17) -0.0062(17) 0.0030(17) C66 0.036(3) 0.028(2) 0.049(3) 0.003(2) -0.014(2) -0.003(2) C67 0.039(3) 0.047(3) 0.039(3) -0.017(2) -0.003(2) 0.015(2) C68 0.037(3) 0.041(3) 0.041(3) -0.007(2) -0.022(2) 0.002(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 2.034(4) . ? Pt1 C2 2.035(4) . ? Pt1 P2 2.2770(11) . ? Pt1 P1 2.2798(12) . ? P1 C17 1.677(4) . ? P1 C33 1.825(4) . ? P2 C18 1.682(4) . ? P2 C51 1.825(4) . ? C1 C2 1.282(6) . ? C1 C3 1.461(6) . ? C2 C10 1.459(6) . ? C3 C4 1.394(7) . ? C3 C8 1.402(7) . ? C4 C5 1.388(7) . ? C5 C6 1.379(7) . ? C6 C7 1.367(8) . ? C6 C9 1.497(7) . ? C7 C8 1.385(7) . ? C9 F2 1.295(8) . ? C9 F1 1.316(7) . ? C9 F3 1.350(9) . ? C10 C11 1.394(6) . ? C10 C15 1.395(6) . ? C11 C12 1.387(6) . ? C12 C13 1.376(7) . ? C13 C14 1.396(8) . ? C13 C16 1.498(7) . ? C14 C15 1.386(8) . ? C16 F4 1.313(8) . ? C16 F5 1.342(8) . ? C16 F6 1.330(8) . ? C17 C19 1.478(6) . ? C17 C18 1.481(5) . ? C18 C20 1.490(5) . ? C19 C20 1.399(5) . ? C19 C21 1.455(6) . ? C20 C27 1.449(5) . ? C21 C26 1.401(6) . ? C21 C22 1.406(6) . ? C22 C23 1.379(7) . ? C23 C24 1.378(8) . ? C24 C25 1.377(8) . ? C25 C26 1.392(6) . ? C27 C32 1.381(6) . ? C27 C28 1.432(6) . ? C28 C29 1.389(6) . ? C29 C30 1.382(6) . ? C30 C31 1.388(7) . ? C31 C32 1.404(6) . ? C33 C34 1.430(6) . ? C33 C38 1.429(6) . ? C34 C35 1.398(6) . ? C34 C39 1.564(6) . ? C35 C36 1.382(7) . ? C36 C37 1.372(7) . ? C36 C43 1.535(6) . ? C37 C38 1.398(6) . ? C38 C47 1.565(6) . ? C39 C40 1.526(6) . ? C39 C41 1.530(7) . ? C39 C42 1.539(6) . ? C43 C44 1.476(11) . ? C43 C45 1.501(10) . ? C43 C46 1.538(11) . ? C47 C49 1.480(9) . ? C47 C50 1.508(8) . ? C47 C48 1.531(10) . ? C51 C56 1.431(5) . ? C51 C52 1.430(6) . ? C52 C53 1.400(5) . ? C52 C57 1.556(6) . ? C53 C54 1.388(6) . ? C54 C55 1.382(6) . ? C54 C61 1.538(6) . ? C55 C56 1.399(6) . ? C56 C65 1.562(6) . ? C57 C59 1.536(6) . ? C57 C60 1.544(6) . ? C57 C58 1.547(6) . ? C61 C62 1.531(8) . ? C61 C63 1.536(8) . ? C61 C64 1.547(8) . ? C65 C66 1.525(6) . ? C65 C67 1.536(7) . ? C65 C68 1.539(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Pt1 C2 36.71(17) . . ? C1 Pt1 P2 155.79(13) . . ? C2 Pt1 P2 119.11(12) . . ? C1 Pt1 P1 121.37(13) . . ? C2 Pt1 P1 158.09(12) . . ? P2 Pt1 P1 82.79(4) . . ? C17 P1 C33 116.14(19) . . ? C17 P1 Pt1 111.39(14) . . ? C33 P1 Pt1 132.30(13) . . ? C18 P2 C51 113.84(19) . . ? C18 P2 Pt1 111.50(15) . . ? C51 P2 Pt1 134.65(13) . . ? C2 C1 C3 149.8(4) . . ? C2 C1 Pt1 71.6(3) . . ? C3 C1 Pt1 138.6(3) . . ? C1 C2 C10 149.4(4) . . ? C1 C2 Pt1 71.6(3) . . ? C10 C2 Pt1 138.8(3) . . ? C4 C3 C8 118.6(4) . . ? C4 C3 C1 119.1(4) . . ? C8 C3 C1 122.2(4) . . ? C3 C4 C5 120.4(5) . . ? C6 C5 C4 120.2(5) . . ? C5 C6 C7 120.0(5) . . ? C5 C6 C9 119.8(5) . . ? C7 C6 C9 120.2(5) . . ? C6 C7 C8 120.8(5) . . ? C7 C8 C3 120.0(5) . . ? F2 C9 F1 109.1(6) . . ? F2 C9 F3 104.4(6) . . ? F1 C9 F3 102.9(5) . . ? F2 C9 C6 113.7(5) . . ? F1 C9 C6 113.9(5) . . ? F3 C9 C6 111.9(6) . . ? C11 C10 C15 117.7(4) . . ? C11 C10 C2 119.7(4) . . ? C15 C10 C2 122.6(4) . . ? C12 C11 C10 121.8(4) . . ? C11 C12 C13 119.4(5) . . ? C12 C13 C14 120.2(5) . . ? C12 C13 C16 119.8(5) . . ? C14 C13 C16 120.0(5) . . ? C15 C14 C13 119.6(5) . . ? C14 C15 C10 121.2(5) . . ? F4 C16 F5 105.2(6) . . ? F4 C16 F6 108.4(6) . . ? F5 C16 F6 103.5(6) . . ? F4 C16 C13 113.3(6) . . ? F5 C16 C13 112.4(5) . . ? F6 C16 C13 113.3(5) . . ? C19 C17 C18 88.5(3) . . ? C19 C17 P1 154.0(3) . . ? C18 C17 P1 117.4(3) . . ? C17 C18 C20 88.3(3) . . ? C17 C18 P2 116.9(3) . . ? C20 C18 P2 154.8(3) . . ? C20 C19 C21 138.1(4) . . ? C20 C19 C17 91.9(3) . . ? C21 C19 C17 130.0(4) . . ? C19 C20 C27 137.6(4) . . ? C19 C20 C18 91.2(3) . . ? C27 C20 C18 130.8(4) . . ? C26 C21 C22 117.8(4) . . ? C26 C21 C19 122.7(4) . . ? C22 C21 C19 119.4(4) . . ? C23 C22 C21 121.0(5) . . ? C22 C23 C24 120.2(5) . . ? C25 C24 C23 120.3(5) . . ? C24 C25 C26 120.1(5) . . ? C21 C26 C25 120.5(4) . . ? C32 C27 C20 125.2(4) . . ? C32 C27 C28 117.2(4) . . ? C20 C27 C28 117.6(4) . . ? C29 C28 C27 120.7(4) . . ? C28 C29 C30 120.2(4) . . ? C31 C30 C29 120.6(4) . . ? C30 C31 C32 119.1(4) . . ? C27 C32 C31 122.2(4) . . ? C34 C33 C38 120.6(4) . . ? C34 C33 P1 119.9(3) . . ? C38 C33 P1 118.9(3) . . ? C35 C34 C33 117.2(4) . . ? C35 C34 C39 117.2(4) . . ? C33 C34 C39 125.6(4) . . ? C34 C35 C36 123.6(4) . . ? C37 C36 C35 117.4(4) . . ? C37 C36 C43 120.0(5) . . ? C35 C36 C43 122.5(5) . . ? C36 C37 C38 124.3(4) . . ? C37 C38 C33 116.8(4) . . ? C37 C38 C47 115.8(4) . . ? C33 C38 C47 127.2(4) . . ? C40 C39 C41 111.3(4) . . ? C40 C39 C42 105.7(4) . . ? C41 C39 C42 105.2(4) . . ? C40 C39 C34 110.8(4) . . ? C41 C39 C34 111.7(4) . . ? C42 C39 C34 111.9(4) . . ? C44 C43 C45 113.6(9) . . ? C44 C43 C36 109.6(5) . . ? C45 C43 C36 112.6(5) . . ? C44 C43 C46 109.0(9) . . ? C45 C43 C46 102.6(7) . . ? C36 C43 C46 109.1(5) . . ? C49 C47 C50 106.3(8) . . ? C49 C47 C38 116.0(5) . . ? C50 C47 C38 111.7(5) . . ? C49 C47 C48 106.2(8) . . ? C50 C47 C48 107.5(8) . . ? C38 C47 C48 108.6(5) . . ? C56 C51 C52 121.1(3) . . ? C56 C51 P2 119.6(3) . . ? C52 C51 P2 119.3(3) . . ? C53 C52 C51 117.1(4) . . ? C53 C52 C57 116.8(4) . . ? C51 C52 C57 126.0(3) . . ? C54 C53 C52 123.2(4) . . ? C53 C54 C55 117.9(4) . . ? C53 C54 C61 122.4(4) . . ? C55 C54 C61 119.7(4) . . ? C54 C55 C56 123.8(4) . . ? C55 C56 C51 116.7(4) . . ? C55 C56 C65 116.9(4) . . ? C51 C56 C65 126.4(4) . . ? C59 C57 C52 111.2(4) . . ? C59 C57 C60 105.4(4) . . ? C52 C57 C60 112.1(4) . . ? C59 C57 C58 110.9(4) . . ? C52 C57 C58 111.5(4) . . ? C60 C57 C58 105.5(4) . . ? C62 C61 C54 112.7(4) . . ? C62 C61 C63 108.8(5) . . ? C54 C61 C63 109.1(4) . . ? C62 C61 C64 108.6(5) . . ? C54 C61 C64 108.3(4) . . ? C63 C61 C64 109.1(5) . . ? C66 C65 C67 109.9(4) . . ? C66 C65 C68 105.4(4) . . ? C67 C65 C68 106.7(4) . . ? C66 C65 C56 113.3(4) . . ? C67 C65 C56 109.6(4) . . ? C68 C65 C56 111.6(4) . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 1.274 _refine_diff_density_min -0.704 _refine_diff_density_rms 0.112 # Attachment '- 3B.CIF' #Supplementary Material (ESI) for New Journal of Chemistry #This journal is (c) The Royal Society of Chemistry 2010 data_3b _database_code_depnum_ccdc_archive 'CCDC 765287' #TrackingRef '- 3B.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H76 F6 P2 Pt' _chemical_formula_weight 1264.32 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' 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.477(4) _cell_length_b 11.489(5) _cell_length_c 29.035(13) _cell_angle_alpha 86.858(15) _cell_angle_beta 88.386(15) _cell_angle_gamma 80.386(14) _cell_volume 3112(2) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description platelet _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.349 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1292 _exptl_absorpt_coefficient_mu 2.362 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.6494 _exptl_absorpt_correction_T_max 0.8910 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ' CCD area detector ' _diffrn_measurement_method ' phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25137 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_sigmaI/netI 0.0790 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.48 _reflns_number_total 13606 _reflns_number_gt 11235 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku AFC10/Saturn 70 CCD' _computing_cell_refinement 'Rigaku AFC10/Saturn 70 CCD' _computing_data_reduction 'Rigaku AFC10/Saturn 70 CCD' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'ORTEP3 for windows' _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. For the structural refinement, restraints (DFIX) were used because of the heavy disorder of one t-butyl group. ; _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^)+(0.0625P)^2^+2.8294P] 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 13606 _refine_ls_number_parameters 699 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0707 _refine_ls_R_factor_gt 0.0554 _refine_ls_wR_factor_ref 0.1371 _refine_ls_wR_factor_gt 0.1253 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.107 _refine_ls_shift/su_mean 0.002 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 0.24985(2) 0.289139(19) 0.240665(8) 0.02899(8) Uani 1 1 d . . . P1 P 0.24325(15) 0.46864(12) 0.20356(5) 0.0278(3) Uani 1 1 d . . . P2 P 0.38581(15) 0.36450(12) 0.29122(5) 0.0257(3) Uani 1 1 d . . . C1 C 0.1354(6) 0.1701(5) 0.21608(19) 0.0298(12) Uani 1 1 d . . . C2 C 0.1940(6) 0.1267(5) 0.2537(2) 0.0312(12) Uani 1 1 d . . . C3 C 0.0338(6) 0.1654(5) 0.1803(2) 0.0328(12) Uani 1 1 d . . . C4 C -0.0100(7) 0.2638(6) 0.1504(2) 0.0419(15) Uani 1 1 d . . . H1 H 0.0311 0.3332 0.1526 0.050 Uiso 1 1 calc R . . C5 C -0.1124(8) 0.2611(7) 0.1175(3) 0.0566(19) Uani 1 1 d . . . H2 H -0.1435 0.3293 0.0980 0.068 Uiso 1 1 calc R . . C6 C -0.1690(8) 0.1596(8) 0.1130(3) 0.060(2) Uani 1 1 d . . . H3 H -0.2369 0.1569 0.0898 0.072 Uiso 1 1 calc R . . C7 C -0.1279(8) 0.0630(7) 0.1418(3) 0.058(2) Uani 1 1 d . . . H4 H -0.1694 -0.0060 0.1391 0.070 Uiso 1 1 calc R . . C8 C -0.0266(8) 0.0641(6) 0.1750(2) 0.0479(16) Uani 1 1 d . . . H5 H 0.0023 -0.0046 0.1943 0.057 Uiso 1 1 calc R . . C9 C 0.2088(6) 0.0353(5) 0.2912(2) 0.0291(12) Uani 1 1 d . . . C10 C 0.2680(7) 0.0514(5) 0.3335(2) 0.0368(13) Uani 1 1 d . . . H6 H 0.3109 0.1194 0.3368 0.044 Uiso 1 1 calc R . . C11 C 0.2658(8) -0.0288(6) 0.3703(2) 0.0483(17) Uani 1 1 d . . . H7 H 0.3034 -0.0145 0.3991 0.058 Uiso 1 1 calc R . . C12 C 0.2082(9) -0.1307(6) 0.3652(2) 0.0515(18) Uani 1 1 d . . . H8 H 0.2051 -0.1858 0.3907 0.062 Uiso 1 1 calc R . . C13 C 0.1559(7) -0.1522(5) 0.3236(2) 0.0440(16) Uani 1 1 d . . . H9 H 0.1193 -0.2233 0.3200 0.053 Uiso 1 1 calc R . . C14 C 0.1562(6) -0.0706(5) 0.2867(2) 0.0342(13) Uani 1 1 d . . . H10 H 0.1202 -0.0865 0.2579 0.041 Uiso 1 1 calc R . . C15 C 0.3313(6) 0.5555(5) 0.23273(19) 0.0286(11) Uani 1 1 d . . . C16 C 0.4035(6) 0.5047(5) 0.27506(18) 0.0276(11) Uani 1 1 d . . . C17 C 0.3889(6) 0.6647(5) 0.23898(19) 0.0269(11) Uani 1 1 d . . . C18 C 0.4560(6) 0.6169(5) 0.27933(18) 0.0280(11) Uani 1 1 d . . . C19 C 0.3861(6) 0.7689(5) 0.20725(19) 0.0283(11) Uani 1 1 d . . . C20 C 0.2816(7) 0.7910(5) 0.1729(2) 0.0391(14) Uani 1 1 d . . . H11 H 0.2076 0.7444 0.1733 0.047 Uiso 1 1 calc R . . C21 C 0.2846(7) 0.8783(6) 0.1389(2) 0.0442(15) Uani 1 1 d . . . H12 H 0.2121 0.8924 0.1164 0.053 Uiso 1 1 calc R . . C22 C 0.3909(7) 0.9449(6) 0.1373(2) 0.0442(16) Uani 1 1 d . A . C23 C 0.4916(8) 0.9298(6) 0.1717(3) 0.0508(18) Uani 1 1 d . . . H13 H 0.5622 0.9795 0.1716 0.061 Uiso 1 1 calc R . . C24 C 0.4893(7) 0.8421(5) 0.2061(2) 0.0382(14) Uani 1 1 d . . . H14 H 0.5593 0.8317 0.2294 0.046 Uiso 1 1 calc R . . C25 C 0.3951(9) 1.0336(9) 0.0973(4) 0.079(3) Uani 1 1 d . . . F1 F 0.487(3) 1.010(2) 0.0702(8) 0.124(9) Uiso 0.342(15) 1 d P A 1 F2 F 0.2861(13) 1.0774(13) 0.0779(5) 0.047(4) Uiso 0.342(15) 1 d P A 1 F3 F 0.4805(18) 1.1216(16) 0.1125(6) 0.076(5) Uiso 0.342(15) 1 d P A 1 F1A F 0.4106(10) 0.9684(8) 0.0553(3) 0.083(3) Uiso 0.658(15) 1 d P A 2 F2A F 0.2778(9) 1.1139(8) 0.0946(3) 0.068(2) Uiso 0.658(15) 1 d P A 2 F3A F 0.5137(8) 1.0756(8) 0.0928(3) 0.061(2) Uiso 0.658(15) 1 d P A 2 C26 C 0.5433(6) 0.6544(5) 0.31451(19) 0.0294(12) Uani 1 1 d . . . C27 C 0.6305(6) 0.5693(5) 0.3424(2) 0.0356(13) Uani 1 1 d . . . H15 H 0.6313 0.4878 0.3380 0.043 Uiso 1 1 calc R . . C28 C 0.7150(7) 0.6011(6) 0.3761(2) 0.0403(14) Uani 1 1 d . . . H16 H 0.7734 0.5420 0.3944 0.048 Uiso 1 1 calc R . . C29 C 0.7140(7) 0.7195(6) 0.3829(2) 0.0389(14) Uani 1 1 d . B . C30 C 0.6283(7) 0.8050(6) 0.3557(2) 0.0432(15) Uani 1 1 d . . . H17 H 0.6289 0.8862 0.3601 0.052 Uiso 1 1 calc R . . C31 C 0.5424(7) 0.7737(5) 0.3224(2) 0.0355(13) Uani 1 1 d . . . H18 H 0.4824 0.8334 0.3048 0.043 Uiso 1 1 calc R . . C32 C 0.8016(8) 0.7573(7) 0.4192(3) 0.0499(17) Uani 1 1 d . . . F4 F 0.9134(15) 0.6841(11) 0.4315(5) 0.077(4) Uiso 0.500(19) 1 d P B 1 F5 F 0.7236(11) 0.7852(12) 0.4578(4) 0.057(3) Uiso 0.500(19) 1 d P B 1 F6 F 0.8574(12) 0.8579(11) 0.4057(3) 0.056(3) Uiso 0.500(19) 1 d P B 1 F4A F 0.8748(11) 0.6572(9) 0.4461(4) 0.053(3) Uiso 0.500(19) 1 d P B 2 F5A F 0.7299(12) 0.8259(13) 0.4488(4) 0.066(3) Uiso 0.500(19) 1 d P B 2 F6A F 0.9114(14) 0.8022(13) 0.4027(4) 0.070(4) Uiso 0.500(19) 1 d P B 2 C33 C 0.1490(6) 0.5479(5) 0.15420(19) 0.0304(12) Uani 1 1 d . . . C34 C 0.2198(7) 0.5510(6) 0.1103(2) 0.0365(13) Uani 1 1 d . D . C35 C 0.1440(9) 0.6193(6) 0.0749(2) 0.0490(17) Uani 1 1 d . . . H19 H 0.1897 0.6242 0.0455 0.059 Uiso 1 1 calc R . . C36 C 0.0047(8) 0.6808(5) 0.0803(2) 0.0466(17) Uani 1 1 d D C . C37 C -0.0586(7) 0.6736(6) 0.1225(2) 0.0427(15) Uani 1 1 d . . . H20 H -0.1529 0.7158 0.1266 0.051 Uiso 1 1 calc R . . C38 C 0.0067(6) 0.6078(5) 0.1603(2) 0.0320(12) Uani 1 1 d . . . C39 C -0.0905(6) 0.6171(6) 0.2047(2) 0.0377(14) Uani 1 1 d . . . C40 C -0.0382(8) 0.5406(7) 0.2488(2) 0.058(2) Uani 1 1 d . . . H21 H -0.1151 0.5479 0.2723 0.086 Uiso 1 1 calc R . . H22 H 0.0454 0.5682 0.2608 0.086 Uiso 1 1 calc R . . H23 H -0.0120 0.4577 0.2411 0.086 Uiso 1 1 calc R . . C41 C -0.2344(7) 0.5805(6) 0.1936(3) 0.0498(17) Uani 1 1 d . . . H24 H -0.2929 0.5782 0.2219 0.075 Uiso 1 1 calc R . . H25 H -0.2169 0.5020 0.1809 0.075 Uiso 1 1 calc R . . H26 H -0.2850 0.6379 0.1710 0.075 Uiso 1 1 calc R . . C42 C -0.1153(8) 0.7442(6) 0.2198(3) 0.0530(18) Uani 1 1 d . . . H27 H -0.1602 0.7972 0.1948 0.080 Uiso 1 1 calc R . . H28 H -0.0235 0.7667 0.2270 0.080 Uiso 1 1 calc R . . H29 H -0.1783 0.7505 0.2472 0.080 Uiso 1 1 calc R . . C43 C -0.0709(10) 0.7514(6) 0.0383(2) 0.066(2) Uani 1 1 d D . . C44 C -0.0530(18) 0.6755(12) -0.0043(4) 0.081(4) Uiso 0.753(19) 1 d PD C 1 H122 H -0.0930 0.6030 0.0027 0.121 Uiso 0.753(19) 1 calc PR C 1 H123 H 0.0489 0.6549 -0.0123 0.121 Uiso 0.753(19) 1 calc PR C 1 H124 H -0.1036 0.7202 -0.0303 0.121 Uiso 0.753(19) 1 calc PR C 1 C45 C -0.2258(11) 0.8069(11) 0.0497(4) 0.074(4) Uiso 0.753(19) 1 d PD C 1 H125 H -0.2825 0.7441 0.0571 0.111 Uiso 0.753(19) 1 calc PR C 1 H126 H -0.2667 0.8555 0.0230 0.111 Uiso 0.753(19) 1 calc PR C 1 H127 H -0.2273 0.8563 0.0762 0.111 Uiso 0.753(19) 1 calc PR C 1 C46 C 0.0080(17) 0.8547(12) 0.0237(5) 0.088(5) Uiso 0.753(19) 1 d PD C 1 H128 H -0.0391 0.8992 -0.0029 0.131 Uiso 0.753(19) 1 calc PR C 1 H129 H 0.1076 0.8236 0.0155 0.131 Uiso 0.753(19) 1 calc PR C 1 H130 H 0.0057 0.9070 0.0494 0.131 Uiso 0.753(19) 1 calc PR C 1 C44A C -0.125(3) 0.669(2) 0.0058(8) 0.046(8) Uiso 0.247(19) 1 d PD C 2 H131 H -0.1715 0.7160 -0.0205 0.069 Uiso 0.247(19) 1 calc PR C 2 H132 H -0.1932 0.6264 0.0223 0.069 Uiso 0.247(19) 1 calc PR C 2 H133 H -0.0435 0.6128 -0.0055 0.069 Uiso 0.247(19) 1 calc PR C 2 C45A C -0.133(6) 0.879(2) 0.0495(14) 0.12(2) Uiso 0.247(19) 1 d PD C 2 H134 H -0.0707 0.9069 0.0715 0.183 Uiso 0.247(19) 1 calc PR C 2 H135 H -0.2288 0.8817 0.0631 0.183 Uiso 0.247(19) 1 calc PR C 2 H136 H -0.1377 0.9295 0.0211 0.183 Uiso 0.247(19) 1 calc PR C 2 C46A C 0.049(4) 0.807(5) 0.0091(15) 0.13(2) Uiso 0.247(19) 1 d PD C 2 H137 H 0.0837 0.8657 0.0273 0.190 Uiso 0.247(19) 1 calc PR C 2 H138 H 0.0072 0.8463 -0.0195 0.190 Uiso 0.247(19) 1 calc PR C 2 H139 H 0.1281 0.7448 0.0016 0.190 Uiso 0.247(19) 1 calc PR C 2 C47 C 0.3744(8) 0.4876(7) 0.0982(2) 0.0499(17) Uani 1 1 d . . . C48 C 0.4813(15) 0.5430(13) 0.1214(5) 0.062(4) Uiso 0.609(11) 1 d P D 1 H39 H 0.4765 0.5246 0.1547 0.094 Uiso 0.609(11) 1 calc PR D 1 H40 H 0.4610 0.6289 0.1154 0.094 Uiso 0.609(11) 1 calc PR D 1 H41 H 0.5773 0.5122 0.1095 0.094 Uiso 0.609(11) 1 calc PR D 1 C49 C 0.3800(15) 0.3562(12) 0.1100(5) 0.063(4) Uiso 0.609(11) 1 d P D 1 H42 H 0.4729 0.3128 0.1001 0.094 Uiso 0.609(11) 1 calc PR D 1 H43 H 0.3034 0.3280 0.0941 0.094 Uiso 0.609(11) 1 calc PR D 1 H44 H 0.3675 0.3433 0.1434 0.094 Uiso 0.609(11) 1 calc PR D 1 C50 C 0.3991(15) 0.5039(13) 0.0455(5) 0.065(4) Uiso 0.609(11) 1 d P D 1 H45 H 0.3863 0.5884 0.0366 0.098 Uiso 0.609(11) 1 calc PR D 1 H46 H 0.3301 0.4669 0.0294 0.098 Uiso 0.609(11) 1 calc PR D 1 H47 H 0.4966 0.4666 0.0373 0.098 Uiso 0.609(11) 1 calc PR D 1 C51 C 0.4786(6) 0.3108(5) 0.34415(18) 0.0273(11) Uani 1 1 d . . . C52 C 0.6181(6) 0.2423(5) 0.3423(2) 0.0327(12) Uani 1 1 d . . . C53 C 0.6922(7) 0.2136(6) 0.3835(2) 0.0432(16) Uani 1 1 d . . . H48 H 0.7861 0.1692 0.3823 0.052 Uiso 1 1 calc R . . C54 C 0.6344(8) 0.2473(6) 0.4255(2) 0.0513(18) Uani 1 1 d D E . C55 C 0.4928(9) 0.3076(6) 0.4268(2) 0.0486(18) Uani 1 1 d . . . H49 H 0.4504 0.3265 0.4561 0.058 Uiso 1 1 calc R . . C56 C 0.4116(7) 0.3409(5) 0.38807(19) 0.0372(14) Uani 1 1 d . . . C57 C 0.2563(8) 0.4071(6) 0.3957(2) 0.0470(17) Uani 1 1 d . . . C58 C 0.1445(8) 0.3566(7) 0.3695(3) 0.059(2) Uani 1 1 d . . . H50 H 0.1605 0.3690 0.3363 0.088 Uiso 1 1 calc R . . H51 H 0.0486 0.3966 0.3781 0.088 Uiso 1 1 calc R . . H52 H 0.1527 0.2717 0.3775 0.088 Uiso 1 1 calc R . . C59 C 0.2499(10) 0.5404(6) 0.3826(3) 0.065(3) Uani 1 1 d . . . H53 H 0.2689 0.5513 0.3495 0.098 Uiso 1 1 calc R . . H54 H 0.3220 0.5710 0.3998 0.098 Uiso 1 1 calc R . . H55 H 0.1546 0.5833 0.3904 0.098 Uiso 1 1 calc R . . C60 C 0.2071(11) 0.3997(8) 0.4466(3) 0.069(2) Uani 1 1 d . . . H56 H 0.1076 0.4394 0.4496 0.103 Uiso 1 1 calc R . . H57 H 0.2683 0.4384 0.4654 0.103 Uiso 1 1 calc R . . H58 H 0.2140 0.3166 0.4573 0.103 Uiso 1 1 calc R . . C61 C 0.7219(10) 0.2175(8) 0.4700(2) 0.075(3) Uani 1 1 d D . . C62 C 0.6637(19) 0.1211(14) 0.4989(5) 0.074(5) Uiso 0.577(14) 1 d PD E 1 H104 H 0.6520 0.0568 0.4792 0.111 Uiso 0.577(14) 1 calc PR E 1 H105 H 0.5708 0.1539 0.5125 0.111 Uiso 0.577(14) 1 calc PR E 1 H106 H 0.7308 0.0905 0.5234 0.111 Uiso 0.577(14) 1 calc PR E 1 C63 C 0.8823(13) 0.1485(14) 0.4581(6) 0.078(5) Uiso 0.577(14) 1 d PD E 1 H107 H 0.8756 0.0747 0.4435 0.117 Uiso 0.577(14) 1 calc PR E 1 H108 H 0.9361 0.1305 0.4867 0.117 Uiso 0.577(14) 1 calc PR E 1 H109 H 0.9315 0.1987 0.4370 0.117 Uiso 0.577(14) 1 calc PR E 1 C64 C 0.750(2) 0.3255(14) 0.4918(6) 0.086(6) Uiso 0.577(14) 1 d PD E 1 H110 H 0.7881 0.3776 0.4685 0.129 Uiso 0.577(14) 1 calc PR E 1 H111 H 0.8199 0.3028 0.5163 0.129 Uiso 0.577(14) 1 calc PR E 1 H112 H 0.6606 0.3671 0.5050 0.129 Uiso 0.577(14) 1 calc PR E 1 C62A C 0.744(3) 0.0895(15) 0.4842(8) 0.087(8) Uiso 0.423(14) 1 d PD E 2 H113 H 0.8003 0.0757 0.5123 0.131 Uiso 0.423(14) 1 calc PR E 2 H114 H 0.7956 0.0439 0.4595 0.131 Uiso 0.423(14) 1 calc PR E 2 H115 H 0.6511 0.0643 0.4900 0.131 Uiso 0.423(14) 1 calc PR E 2 C63A C 0.837(3) 0.296(2) 0.4720(9) 0.103(9) Uiso 0.423(14) 1 d PD E 2 H116 H 0.7997 0.3757 0.4596 0.154 Uiso 0.423(14) 1 calc PR E 2 H117 H 0.9213 0.2626 0.4537 0.154 Uiso 0.423(14) 1 calc PR E 2 H118 H 0.8649 0.2995 0.5042 0.154 Uiso 0.423(14) 1 calc PR E 2 C64A C 0.623(3) 0.274(2) 0.5126(6) 0.092(8) Uiso 0.423(14) 1 d PD E 2 H119 H 0.6041 0.3604 0.5080 0.138 Uiso 0.423(14) 1 calc PR E 2 H120 H 0.6730 0.2521 0.5417 0.138 Uiso 0.423(14) 1 calc PR E 2 H121 H 0.5320 0.2439 0.5138 0.138 Uiso 0.423(14) 1 calc PR E 2 C65 C 0.6964(6) 0.1941(6) 0.2977(2) 0.0392(14) Uani 1 1 d . . . C66 C 0.8443(8) 0.1207(8) 0.3071(3) 0.068(2) Uani 1 1 d . . . H68 H 0.9051 0.1700 0.3210 0.103 Uiso 1 1 calc R . . H69 H 0.8883 0.0920 0.2780 0.103 Uiso 1 1 calc R . . H70 H 0.8340 0.0532 0.3284 0.103 Uiso 1 1 calc R . . C67 C 0.6110(7) 0.1108(6) 0.2752(2) 0.0458(16) Uani 1 1 d . . . H71 H 0.5983 0.0454 0.2971 0.069 Uiso 1 1 calc R . . H72 H 0.6631 0.0794 0.2477 0.069 Uiso 1 1 calc R . . H73 H 0.5171 0.1545 0.2663 0.069 Uiso 1 1 calc R . . C68 C 0.7210(9) 0.2949(7) 0.2622(3) 0.064(2) Uani 1 1 d . . . H74 H 0.6290 0.3331 0.2495 0.096 Uiso 1 1 calc R . . H75 H 0.7842 0.2621 0.2371 0.096 Uiso 1 1 calc R . . H76 H 0.7655 0.3533 0.2774 0.096 Uiso 1 1 calc R . . C69 C 0.478(2) 0.581(2) 0.0850(8) 0.064(6) Uiso 0.391(11) 1 d P D 2 H77 H 0.4821 0.6316 0.1110 0.097 Uiso 0.391(11) 1 calc PR D 2 H78 H 0.4423 0.6302 0.0578 0.097 Uiso 0.391(11) 1 calc PR D 2 H79 H 0.5749 0.5390 0.0782 0.097 Uiso 0.391(11) 1 calc PR D 2 C70 C 0.470(2) 0.4038(18) 0.1354(7) 0.058(5) Uiso 0.391(11) 1 d P D 2 H80 H 0.5683 0.3847 0.1234 0.087 Uiso 0.391(11) 1 calc PR D 2 H81 H 0.4303 0.3307 0.1413 0.087 Uiso 0.391(11) 1 calc PR D 2 H82 H 0.4695 0.4447 0.1641 0.087 Uiso 0.391(11) 1 calc PR D 2 C71 C 0.379(2) 0.4096(17) 0.0556(6) 0.048(5) Uiso 0.391(11) 1 d P D 2 H83 H 0.3310 0.4569 0.0297 0.072 Uiso 0.391(11) 1 calc PR D 2 H84 H 0.3294 0.3425 0.0636 0.072 Uiso 0.391(11) 1 calc PR D 2 H85 H 0.4785 0.3803 0.0469 0.072 Uiso 0.391(11) 1 calc PR D 2 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 0.03049(12) 0.02347(11) 0.03360(13) 0.00382(8) -0.00508(8) -0.00712(8) P1 0.0273(7) 0.0243(7) 0.0322(7) 0.0063(6) -0.0067(6) -0.0072(6) P2 0.0281(7) 0.0216(6) 0.0273(7) 0.0030(5) -0.0037(6) -0.0047(5) C1 0.030(3) 0.030(3) 0.031(3) -0.003(2) 0.003(2) -0.011(2) C2 0.021(3) 0.030(3) 0.045(3) -0.001(2) 0.001(2) -0.011(2) C3 0.033(3) 0.032(3) 0.033(3) -0.001(2) -0.002(2) -0.007(2) C4 0.040(3) 0.042(4) 0.045(4) 0.002(3) -0.004(3) -0.011(3) C5 0.058(5) 0.062(5) 0.051(4) 0.012(4) -0.022(4) -0.017(4) C6 0.052(4) 0.085(6) 0.047(4) 0.002(4) -0.017(3) -0.022(4) C7 0.059(5) 0.064(5) 0.060(5) -0.006(4) -0.020(4) -0.026(4) C8 0.055(4) 0.041(4) 0.051(4) 0.001(3) -0.009(3) -0.017(3) C9 0.023(3) 0.023(3) 0.039(3) 0.001(2) 0.002(2) 0.002(2) C10 0.043(3) 0.025(3) 0.041(3) 0.003(2) 0.000(3) -0.005(3) C11 0.061(4) 0.048(4) 0.032(3) 0.010(3) -0.005(3) -0.004(3) C12 0.073(5) 0.035(4) 0.044(4) 0.016(3) 0.010(4) -0.009(3) C13 0.049(4) 0.025(3) 0.058(4) 0.004(3) 0.005(3) -0.009(3) C14 0.034(3) 0.024(3) 0.045(3) -0.001(2) 0.000(3) -0.005(2) C15 0.033(3) 0.025(3) 0.028(3) 0.003(2) 0.003(2) -0.008(2) C16 0.023(3) 0.034(3) 0.025(3) -0.005(2) -0.001(2) -0.002(2) C17 0.025(3) 0.021(3) 0.036(3) -0.003(2) 0.003(2) -0.004(2) C18 0.031(3) 0.026(3) 0.026(3) 0.001(2) 0.002(2) -0.004(2) C19 0.027(3) 0.025(3) 0.031(3) 0.008(2) 0.000(2) -0.003(2) C20 0.039(3) 0.029(3) 0.050(4) 0.005(3) -0.008(3) -0.011(3) C21 0.043(4) 0.040(4) 0.049(4) 0.016(3) -0.015(3) -0.008(3) C22 0.038(3) 0.039(4) 0.052(4) 0.016(3) 0.002(3) -0.004(3) C23 0.047(4) 0.041(4) 0.067(5) 0.024(3) -0.008(3) -0.022(3) C24 0.037(3) 0.035(3) 0.044(3) 0.012(3) -0.008(3) -0.013(3) C25 0.040(4) 0.070(6) 0.120(8) 0.042(6) 0.013(5) -0.007(4) C26 0.028(3) 0.029(3) 0.030(3) 0.000(2) -0.001(2) -0.003(2) C27 0.038(3) 0.030(3) 0.040(3) 0.000(2) -0.009(3) -0.009(3) C28 0.043(3) 0.045(4) 0.033(3) 0.004(3) -0.010(3) -0.009(3) C29 0.037(3) 0.049(4) 0.034(3) -0.006(3) 0.004(3) -0.017(3) C30 0.050(4) 0.034(3) 0.049(4) -0.007(3) -0.003(3) -0.016(3) C31 0.039(3) 0.028(3) 0.040(3) -0.002(2) -0.003(3) -0.007(3) C32 0.040(4) 0.063(5) 0.048(4) -0.014(4) -0.001(3) -0.012(3) C33 0.032(3) 0.028(3) 0.033(3) 0.001(2) -0.006(2) -0.011(2) C34 0.041(3) 0.041(3) 0.029(3) 0.003(3) -0.004(3) -0.013(3) C35 0.070(5) 0.052(4) 0.029(3) 0.008(3) -0.006(3) -0.022(4) C36 0.064(4) 0.035(3) 0.044(4) 0.014(3) -0.023(3) -0.017(3) C37 0.039(3) 0.037(3) 0.053(4) 0.007(3) -0.019(3) -0.008(3) C38 0.031(3) 0.029(3) 0.036(3) 0.006(2) -0.005(2) -0.008(2) C39 0.026(3) 0.038(3) 0.048(4) 0.007(3) 0.001(3) -0.004(3) C40 0.042(4) 0.074(5) 0.049(4) 0.026(4) 0.013(3) 0.003(4) C41 0.029(3) 0.050(4) 0.070(5) -0.003(4) 0.004(3) -0.009(3) C42 0.051(4) 0.049(4) 0.060(5) -0.008(3) -0.001(4) -0.012(3) C43 0.113(7) 0.045(4) 0.043(4) 0.008(3) -0.031(4) -0.014(5) C47 0.052(4) 0.062(5) 0.037(4) 0.000(3) 0.005(3) -0.016(4) C51 0.036(3) 0.022(3) 0.024(3) 0.005(2) 0.000(2) -0.009(2) C52 0.034(3) 0.026(3) 0.040(3) 0.009(2) -0.010(2) -0.009(2) C53 0.043(3) 0.033(3) 0.054(4) 0.006(3) -0.027(3) -0.007(3) C54 0.072(5) 0.043(4) 0.042(4) 0.011(3) -0.020(3) -0.022(4) C55 0.078(5) 0.046(4) 0.025(3) -0.001(3) 0.002(3) -0.021(4) C56 0.059(4) 0.027(3) 0.026(3) 0.003(2) 0.001(3) -0.010(3) C57 0.067(5) 0.029(3) 0.044(4) -0.003(3) 0.018(3) -0.005(3) C58 0.046(4) 0.059(5) 0.066(5) -0.003(4) 0.013(4) 0.003(4) C59 0.092(6) 0.030(4) 0.065(5) 0.007(3) 0.039(5) 0.005(4) C60 0.097(7) 0.059(5) 0.050(5) -0.009(4) 0.030(5) -0.017(5) C61 0.110(7) 0.086(6) 0.036(4) 0.019(4) -0.036(4) -0.034(6) C65 0.029(3) 0.035(3) 0.051(4) 0.008(3) 0.002(3) -0.001(3) C66 0.030(4) 0.071(6) 0.099(7) -0.003(5) -0.001(4) 0.006(4) C67 0.042(4) 0.043(4) 0.049(4) -0.010(3) 0.003(3) 0.004(3) C68 0.069(5) 0.048(4) 0.072(5) 0.016(4) 0.036(4) -0.012(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C2 2.036(5) . ? Pt1 C1 2.050(5) . ? Pt1 P1 2.2660(16) . ? Pt1 P2 2.2766(15) . ? P1 C15 1.679(6) . ? P1 C33 1.827(6) . ? P2 C16 1.686(6) . ? P2 C51 1.818(6) . ? C1 C2 1.277(8) . ? C1 C3 1.446(8) . ? C2 C9 1.464(8) . ? C3 C8 1.397(8) . ? C3 C4 1.400(9) . ? C4 C5 1.386(9) . ? C4 H1 0.9500 . ? C5 C6 1.376(11) . ? C5 H2 0.9500 . ? C6 C7 1.363(11) . ? C6 H3 0.9500 . ? C7 C8 1.380(10) . ? C7 H4 0.9500 . ? C8 H5 0.9500 . ? C9 C10 1.397(8) . ? C9 C14 1.403(8) . ? C10 C11 1.375(8) . ? C10 H6 0.9500 . ? C11 C12 1.389(10) . ? C11 H7 0.9500 . ? C12 C13 1.369(10) . ? C12 H8 0.9500 . ? C13 C14 1.384(9) . ? C13 H9 0.9500 . ? C14 H10 0.9500 . ? C15 C16 1.468(7) . ? C15 C17 1.471(7) . ? C16 C18 1.470(7) . ? C17 C18 1.390(8) . ? C17 C19 1.468(7) . ? C18 C26 1.459(8) . ? C19 C24 1.391(8) . ? C19 C20 1.407(8) . ? C20 C21 1.372(8) . ? C20 H11 0.9500 . ? C21 C22 1.361(9) . ? C21 H12 0.9500 . ? C22 C23 1.386(10) . ? C22 C25 1.506(11) . ? C23 C24 1.382(8) . ? C23 H13 0.9500 . ? C24 H14 0.9500 . ? C25 F1 1.17(2) . ? C25 F2 1.211(15) . ? C25 F3A 1.296(11) . ? C25 F2A 1.322(12) . ? C25 F1A 1.456(15) . ? C25 F3 1.49(2) . ? C26 C31 1.401(8) . ? C26 C27 1.406(8) . ? C27 C28 1.383(8) . ? C27 H15 0.9500 . ? C28 C29 1.383(9) . ? C28 H16 0.9500 . ? C29 C30 1.389(9) . ? C29 C32 1.488(9) . ? C30 C31 1.381(9) . ? C30 H17 0.9500 . ? C31 H18 0.9500 . ? C32 F4 1.283(13) . ? C32 F5A 1.297(13) . ? C32 F6A 1.305(12) . ? C32 F5 1.349(12) . ? C32 F6 1.382(12) . ? C32 F4A 1.441(13) . ? C33 C38 1.419(8) . ? C33 C34 1.425(8) . ? C34 C35 1.398(9) . ? C34 C47 1.564(10) . ? C35 C36 1.398(10) . ? C35 H19 0.9500 . ? C36 C37 1.354(9) . ? C36 C43 1.550(9) . ? C37 C38 1.398(8) . ? C37 H20 0.9500 . ? C38 C39 1.560(8) . ? C39 C42 1.527(9) . ? C39 C41 1.540(8) . ? C39 C40 1.558(9) . ? C40 H21 0.9800 . ? C40 H22 0.9800 . ? C40 H23 0.9800 . ? C41 H24 0.9800 . ? C41 H25 0.9800 . ? C41 H26 0.9800 . ? C42 H27 0.9800 . ? C42 H28 0.9800 . ? C42 H29 0.9800 . ? C43 C44A 1.525(15) . ? C43 C45A 1.532(18) . ? C43 C46 1.540(12) . ? C43 C45 1.534(12) . ? C43 C44 1.542(11) . ? C43 C46A 1.595(18) . ? C44 H122 0.9800 . ? C44 H123 0.9800 . ? C44 H124 0.9800 . ? C45 H125 0.9800 . ? C45 H126 0.9800 . ? C45 H127 0.9800 . ? C46 H128 0.9800 . ? C46 H129 0.9800 . ? C46 H130 0.9800 . ? C44A H131 0.9800 . ? C44A H132 0.9800 . ? C44A H133 0.9800 . ? C45A H134 0.9800 . ? C45A H135 0.9800 . ? C45A H136 0.9800 . ? C46A H137 0.9800 . ? C46A H138 0.9800 . ? C46A H139 0.9800 . ? C47 C48 1.479(15) . ? C47 C49 1.522(15) . ? C47 C50 1.545(15) . ? C47 C71 1.561(19) . ? C47 C70 1.60(2) . ? C47 C69 1.60(2) . ? C48 H39 0.9800 . ? C48 H40 0.9800 . ? C48 H41 0.9800 . ? C49 H42 0.9800 . ? C49 H43 0.9800 . ? C49 H44 0.9800 . ? C50 H45 0.9800 . ? C50 H46 0.9800 . ? C50 H47 0.9800 . ? C51 C52 1.423(8) . ? C51 C56 1.442(8) . ? C52 C53 1.400(8) . ? C52 C65 1.555(9) . ? C53 C54 1.371(10) . ? C53 H48 0.9500 . ? C54 C55 1.404(11) . ? C54 C61 1.546(9) . ? C55 C56 1.381(9) . ? C55 H49 0.9500 . ? C56 C57 1.556(10) . ? C57 C58 1.528(11) . ? C57 C60 1.541(9) . ? C57 C59 1.549(9) . ? C58 H50 0.9800 . ? C58 H51 0.9800 . ? C58 H52 0.9800 . ? C59 H53 0.9800 . ? C59 H54 0.9800 . ? C59 H55 0.9800 . ? C60 H56 0.9800 . ? C60 H57 0.9800 . ? C60 H58 0.9800 . ? C61 C62A 1.488(15) . ? C61 C64 1.490(13) . ? C61 C62 1.520(13) . ? C61 C63A 1.533(15) . ? C61 C64A 1.630(15) . ? C61 C63 1.629(13) . ? C62 H104 0.9800 . ? C62 H105 0.9800 . ? C62 H106 0.9800 . ? C63 H107 0.9800 . ? C63 H108 0.9800 . ? C63 H109 0.9800 . ? C64 H110 0.9800 . ? C64 H111 0.9800 . ? C64 H112 0.9800 . ? C62A H113 0.9800 . ? C62A H114 0.9800 . ? C62A H115 0.9800 . ? C63A H116 0.9800 . ? C63A H117 0.9800 . ? C63A H118 0.9800 . ? C64A H119 0.9800 . ? C64A H120 0.9800 . ? C64A H121 0.9800 . ? C65 C66 1.533(9) . ? C65 C67 1.536(9) . ? C65 C68 1.552(9) . ? C66 H68 0.9800 . ? C66 H69 0.9800 . ? C66 H70 0.9800 . ? C67 H71 0.9800 . ? C67 H72 0.9800 . ? C67 H73 0.9800 . ? C68 H74 0.9800 . ? C68 H75 0.9800 . ? C68 H76 0.9800 . ? C69 H77 0.9800 . ? C69 H78 0.9800 . ? C69 H79 0.9800 . ? C70 H80 0.9800 . ? C70 H81 0.9800 . ? C70 H82 0.9800 . ? C71 H83 0.9800 . ? C71 H84 0.9800 . ? C71 H85 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 C2 Pt1 C1 36.4(2) . . ? C2 Pt1 P1 156.07(17) . . ? C1 Pt1 P1 119.80(17) . . ? C2 Pt1 P2 120.61(17) . . ? C1 Pt1 P2 156.98(17) . . ? P1 Pt1 P2 82.96(6) . . ? C15 P1 C33 112.3(3) . . ? C15 P1 Pt1 111.3(2) . . ? C33 P1 Pt1 135.92(18) . . ? C16 P2 C51 113.0(3) . . ? C16 P2 Pt1 111.22(19) . . ? C51 P2 Pt1 135.73(18) . . ? C2 C1 C3 149.3(6) . . ? C2 C1 Pt1 71.2(3) . . ? C3 C1 Pt1 138.6(4) . . ? C1 C2 C9 149.4(5) . . ? C1 C2 Pt1 72.4(4) . . ? C9 C2 Pt1 137.5(4) . . ? C8 C3 C4 117.7(6) . . ? C8 C3 C1 121.5(6) . . ? C4 C3 C1 120.8(5) . . ? C5 C4 C3 120.8(6) . . ? C5 C4 H1 119.6 . . ? C3 C4 H1 119.6 . . ? C6 C5 C4 119.9(7) . . ? C6 C5 H2 120.1 . . ? C4 C5 H2 120.1 . . ? C7 C6 C5 120.1(7) . . ? C7 C6 H3 119.9 . . ? C5 C6 H3 119.9 . . ? C6 C7 C8 120.8(7) . . ? C6 C7 H4 119.6 . . ? C8 C7 H4 119.6 . . ? C7 C8 C3 120.6(7) . . ? C7 C8 H5 119.7 . . ? C3 C8 H5 119.7 . . ? C10 C9 C14 117.2(5) . . ? C10 C9 C2 122.2(5) . . ? C14 C9 C2 120.5(5) . . ? C11 C10 C9 121.7(6) . . ? C11 C10 H6 119.2 . . ? C9 C10 H6 119.2 . . ? C10 C11 C12 119.5(7) . . ? C10 C11 H7 120.3 . . ? C12 C11 H7 120.3 . . ? C13 C12 C11 120.4(6) . . ? C13 C12 H8 119.8 . . ? C11 C12 H8 119.8 . . ? C12 C13 C14 120.0(6) . . ? C12 C13 H9 120.0 . . ? C14 C13 H9 120.0 . . ? C13 C14 C9 121.1(6) . . ? C13 C14 H10 119.5 . . ? C9 C14 H10 119.5 . . ? C16 C15 C17 88.5(4) . . ? C16 C15 P1 117.7(4) . . ? C17 C15 P1 153.6(4) . . ? C15 C16 C18 88.4(4) . . ? C15 C16 P2 116.7(4) . . ? C18 C16 P2 154.8(4) . . ? C18 C17 C19 138.9(5) . . ? C18 C17 C15 91.4(4) . . ? C19 C17 C15 129.0(5) . . ? C17 C18 C26 137.6(5) . . ? C17 C18 C16 91.6(4) . . ? C26 C18 C16 130.8(5) . . ? C24 C19 C20 117.1(5) . . ? C24 C19 C17 123.7(5) . . ? C20 C19 C17 118.9(5) . . ? C21 C20 C19 121.3(6) . . ? C21 C20 H11 119.3 . . ? C19 C20 H11 119.3 . . ? C22 C21 C20 120.4(6) . . ? C22 C21 H12 119.8 . . ? C20 C21 H12 119.8 . . ? C21 C22 C23 119.9(6) . . ? C21 C22 C25 118.2(7) . . ? C23 C22 C25 121.9(7) . . ? C24 C23 C22 119.9(6) . . ? C24 C23 H13 120.0 . . ? C22 C23 H13 120.0 . . ? C23 C24 C19 121.1(6) . . ? C23 C24 H14 119.4 . . ? C19 C24 H14 119.4 . . ? F1 C25 F2 109.9(17) . . ? F1 C25 F3A 52.3(13) . . ? F2 C25 F3A 123.5(9) . . ? F1 C25 F2A 130.1(15) . . ? F2 C25 F2A 29.5(6) . . ? F3A C25 F2A 114.7(9) . . ? F1 C25 F1A 45.4(15) . . ? F2 C25 F1A 79.5(11) . . ? F3A C25 F1A 97.1(8) . . ? F2A C25 F1A 108.7(10) . . ? F1 C25 F3 85.5(15) . . ? F2 C25 F3 113.8(11) . . ? F3A C25 F3 33.4(7) . . ? F2A C25 F3 91.8(10) . . ? F1A C25 F3 129.1(10) . . ? F1 C25 C22 115.6(14) . . ? F2 C25 C22 120.4(8) . . ? F3A C25 C22 114.4(8) . . ? F2A C25 C22 113.0(7) . . ? F1A C25 C22 107.2(8) . . ? F3 C25 C22 106.3(10) . . ? C31 C26 C27 117.8(5) . . ? C31 C26 C18 122.4(5) . . ? C27 C26 C18 119.8(5) . . ? C28 C27 C26 121.7(6) . . ? C28 C27 H15 119.2 . . ? C26 C27 H15 119.2 . . ? C29 C28 C27 119.6(6) . . ? C29 C28 H16 120.2 . . ? C27 C28 H16 120.2 . . ? C28 C29 C30 119.6(6) . . ? C28 C29 C32 121.2(6) . . ? C30 C29 C32 119.1(6) . . ? C31 C30 C29 121.0(6) . . ? C31 C30 H17 119.5 . . ? C29 C30 H17 119.5 . . ? C30 C31 C26 120.3(6) . . ? C30 C31 H18 119.9 . . ? C26 C31 H18 119.9 . . ? F4 C32 F5A 120.6(10) . . ? F4 C32 F6A 73.7(8) . . ? F5A C32 F6A 110.6(9) . . ? F4 C32 F5 107.2(9) . . ? F5A C32 F5 23.2(6) . . ? F6A C32 F5 128.0(9) . . ? F4 C32 F6 102.6(9) . . ? F5A C32 F6 83.3(8) . . ? F6A C32 F6 32.5(5) . . ? F5 C32 F6 105.2(8) . . ? F4 C32 F4A 26.8(6) . . ? F5A C32 F4A 105.7(8) . . ? F6A C32 F4A 99.8(8) . . ? F5 C32 F4A 86.5(7) . . ? F6 C32 F4A 125.6(8) . . ? F4 C32 C29 116.5(8) . . ? F5A C32 C29 114.8(8) . . ? F6A C32 C29 113.3(7) . . ? F5 C32 C29 111.8(7) . . ? F6 C32 C29 112.5(7) . . ? F4A C32 C29 111.3(7) . . ? C38 C33 C34 120.7(5) . . ? C38 C33 P1 119.4(4) . . ? C34 C33 P1 119.9(4) . . ? C35 C34 C33 116.6(6) . . ? C35 C34 C47 117.0(6) . . ? C33 C34 C47 126.5(5) . . ? C34 C35 C36 123.8(6) . . ? C34 C35 H19 118.1 . . ? C36 C35 H19 118.1 . . ? C37 C36 C35 117.4(6) . . ? C37 C36 C43 123.1(7) . . ? C35 C36 C43 119.5(6) . . ? C36 C37 C38 123.8(6) . . ? C36 C37 H20 118.1 . . ? C38 C37 H20 118.1 . . ? C37 C38 C33 117.7(5) . . ? C37 C38 C39 112.6(5) . . ? C33 C38 C39 129.6(5) . . ? C42 C39 C41 109.9(5) . . ? C42 C39 C40 104.7(6) . . ? C41 C39 C40 105.0(5) . . ? C42 C39 C38 109.5(5) . . ? C41 C39 C38 108.6(5) . . ? C40 C39 C38 118.9(5) . . ? C39 C40 H21 109.5 . . ? C39 C40 H22 109.5 . . ? H21 C40 H22 109.5 . . ? C39 C40 H23 109.5 . . ? H21 C40 H23 109.5 . . ? H22 C40 H23 109.5 . . ? C39 C41 H24 109.5 . . ? C39 C41 H25 109.5 . . ? H24 C41 H25 109.5 . . ? C39 C41 H26 109.5 . . ? H24 C41 H26 109.5 . . ? H25 C41 H26 109.5 . . ? C39 C42 H27 109.5 . . ? C39 C42 H28 109.5 . . ? H27 C42 H28 109.5 . . ? C39 C42 H29 109.5 . . ? H27 C42 H29 109.5 . . ? H28 C42 H29 109.5 . . ? C44A C43 C45A 130(2) . . ? C44A C43 C46 125.8(13) . . ? C45A C43 C46 59(2) . . ? C44A C43 C45 90.1(14) . . ? C45A C43 C45 50(2) . . ? C46 C43 C45 106.3(9) . . ? C44A C43 C44 28.1(11) . . ? C45A C43 C44 137.7(16) . . ? C46 C43 C44 103.4(9) . . ? C45 C43 C44 114.7(9) . . ? C44A C43 C36 111.1(10) . . ? C45A C43 C36 111.9(14) . . ? C46 C43 C36 109.2(8) . . ? C45 C43 C36 112.4(7) . . ? C44 C43 C36 110.3(7) . . ? C44A C43 C46A 105(2) . . ? C45A C43 C46A 86(3) . . ? C46 C43 C46A 28(2) . . ? C45 C43 C46A 129(2) . . ? C44 C43 C46A 79(2) . . ? C36 C43 C46A 106.8(14) . . ? C43 C44 H122 109.5 . . ? C43 C44 H123 109.5 . . ? H122 C44 H123 109.5 . . ? C43 C44 H124 109.5 . . ? H122 C44 H124 109.5 . . ? H123 C44 H124 109.5 . . ? C43 C45 H125 109.5 . . ? C43 C45 H126 109.5 . . ? H125 C45 H126 109.5 . . ? C43 C45 H127 109.5 . . ? H125 C45 H127 109.5 . . ? H126 C45 H127 109.5 . . ? C43 C46 H128 109.5 . . ? C43 C46 H129 109.5 . . ? H128 C46 H129 109.5 . . ? C43 C46 H130 109.4 . . ? H128 C46 H130 109.5 . . ? H129 C46 H130 109.5 . . ? C43 C44A H131 109.5 . . ? C43 C44A H132 109.5 . . ? H131 C44A H132 109.5 . . ? C43 C44A H133 109.5 . . ? H131 C44A H133 109.5 . . ? H132 C44A H133 109.5 . . ? C43 C45A H134 109.6 . . ? C43 C45A H135 109.3 . . ? H134 C45A H135 109.5 . . ? C43 C45A H136 109.5 . . ? H134 C45A H136 109.5 . . ? H135 C45A H136 109.5 . . ? C43 C46A H137 109.3 . . ? C43 C46A H138 109.5 . . ? H137 C46A H138 109.5 . . ? C43 C46A H139 109.6 . . ? H137 C46A H139 109.5 . . ? H138 C46A H139 109.5 . . ? C48 C47 C49 115.2(9) . . ? C48 C47 C50 107.9(9) . . ? C49 C47 C50 107.9(9) . . ? C48 C47 C71 134.6(10) . . ? C49 C47 C71 65.2(9) . . ? C50 C47 C71 43.6(8) . . ? C48 C47 C34 110.1(7) . . ? C49 C47 C34 107.4(7) . . ? C50 C47 C34 108.2(7) . . ? C71 C47 C34 112.6(9) . . ? C48 C47 C70 64.6(10) . . ? C49 C47 C70 50.8(9) . . ? C50 C47 C70 129.3(10) . . ? C71 C47 C70 103.7(11) . . ? C34 C47 C70 121.6(9) . . ? C48 C47 C69 42.4(9) . . ? C49 C47 C69 140.5(11) . . ? C50 C47 C69 67.4(10) . . ? C71 C47 C69 105.8(11) . . ? C34 C47 C69 111.3(10) . . ? C70 C47 C69 100.0(12) . . ? C47 C48 H39 109.5 . . ? C47 C48 H40 109.5 . . ? C47 C48 H41 109.5 . . ? C47 C49 H42 109.5 . . ? C47 C49 H43 109.5 . . ? C47 C49 H44 109.5 . . ? C47 C50 H45 109.5 . . ? C47 C50 H46 109.5 . . ? C47 C50 H47 109.5 . . ? C52 C51 C56 120.1(5) . . ? C52 C51 P2 120.3(4) . . ? C56 C51 P2 119.6(4) . . ? C53 C52 C51 118.5(6) . . ? C53 C52 C65 116.3(6) . . ? C51 C52 C65 125.2(5) . . ? C54 C53 C52 122.5(6) . . ? C54 C53 H48 118.8 . . ? C52 C53 H48 118.8 . . ? C53 C54 C55 117.9(6) . . ? C53 C54 C61 120.8(7) . . ? C55 C54 C61 121.3(7) . . ? C56 C55 C54 123.8(6) . . ? C56 C55 H49 118.1 . . ? C54 C55 H49 118.1 . . ? C55 C56 C51 116.9(6) . . ? C55 C56 C57 117.3(6) . . ? C51 C56 C57 125.8(5) . . ? C58 C57 C60 104.7(6) . . ? C58 C57 C59 110.9(7) . . ? C60 C57 C59 105.8(6) . . ? C58 C57 C56 113.4(5) . . ? C60 C57 C56 112.2(6) . . ? C59 C57 C56 109.5(6) . . ? C57 C58 H50 109.5 . . ? C57 C58 H51 109.5 . . ? H50 C58 H51 109.5 . . ? C57 C58 H52 109.5 . . ? H50 C58 H52 109.5 . . ? H51 C58 H52 109.5 . . ? C57 C59 H53 109.5 . . ? C57 C59 H54 109.5 . . ? H53 C59 H54 109.5 . . ? C57 C59 H55 109.5 . . ? H53 C59 H55 109.5 . . ? H54 C59 H55 109.5 . . ? C57 C60 H56 109.5 . . ? C57 C60 H57 109.5 . . ? H56 C60 H57 109.5 . . ? C57 C60 H58 109.5 . . ? H56 C60 H58 109.5 . . ? H57 C60 H58 109.5 . . ? C62A C61 C64 134.2(12) . . ? C62A C61 C62 34.6(10) . . ? C64 C61 C62 120.1(11) . . ? C62A C61 C63A 124.1(16) . . ? C64 C61 C63A 39.2(11) . . ? C62 C61 C63A 139.6(12) . . ? C62A C61 C54 113.0(10) . . ? C64 C61 C54 112.3(9) . . ? C62 C61 C54 109.6(8) . . ? C63A C61 C54 110.8(10) . . ? C62A C61 C64A 101.4(15) . . ? C64 C61 C64A 58.3(12) . . ? C62 C61 C64A 69.6(12) . . ? C63A C61 C64A 96.6(15) . . ? C54 C61 C64A 107.5(10) . . ? C62A C61 C63 66.4(13) . . ? C64 C61 C63 103.0(11) . . ? C62 C61 C63 100.0(11) . . ? C63A C61 C63 66.8(13) . . ? C54 C61 C63 110.6(8) . . ? C64A C61 C63 141.7(11) . . ? C61 C62 H104 109.5 . . ? C61 C62 H105 109.5 . . ? H104 C62 H105 109.5 . . ? C61 C62 H106 109.5 . . ? H104 C62 H106 109.5 . . ? H105 C62 H106 109.5 . . ? C61 C63 H107 109.5 . . ? C61 C63 H108 109.5 . . ? H107 C63 H108 109.5 . . ? C61 C63 H109 109.5 . . ? H107 C63 H109 109.5 . . ? H108 C63 H109 109.5 . . ? C61 C64 H110 109.5 . . ? C61 C64 H111 109.5 . . ? H110 C64 H111 109.5 . . ? C61 C64 H112 109.5 . . ? H110 C64 H112 109.5 . . ? H111 C64 H112 109.5 . . ? C61 C62A H113 109.5 . . ? C61 C62A H114 109.5 . . ? H113 C62A H114 109.5 . . ? C61 C62A H115 109.5 . . ? H113 C62A H115 109.5 . . ? H114 C62A H115 109.5 . . ? C61 C63A H116 109.5 . . ? C61 C63A H117 109.5 . . ? H116 C63A H117 109.5 . . ? C61 C63A H118 109.5 . . ? H116 C63A H118 109.5 . . ? H117 C63A H118 109.5 . . ? C61 C64A H119 109.5 . . ? C61 C64A H120 109.5 . . ? H119 C64A H120 109.5 . . ? C61 C64A H121 109.5 . . ? H119 C64A H121 109.5 . . ? H120 C64A H121 109.5 . . ? C66 C65 C67 105.6(6) . . ? C66 C65 C68 106.3(6) . . ? C67 C65 C68 109.2(6) . . ? C66 C65 C52 112.8(6) . . ? C67 C65 C52 110.5(5) . . ? C68 C65 C52 112.1(5) . . ? C65 C66 H68 109.5 . . ? C65 C66 H69 109.5 . . ? H68 C66 H69 109.5 . . ? C65 C66 H70 109.5 . . ? H68 C66 H70 109.5 . . ? H69 C66 H70 109.5 . . ? C65 C67 H71 109.5 . . ? C65 C67 H72 109.5 . . ? H71 C67 H72 109.5 . . ? C65 C67 H73 109.5 . . ? H71 C67 H73 109.5 . . ? H72 C67 H73 109.5 . . ? C65 C68 H74 109.5 . . ? C65 C68 H75 109.5 . . ? H74 C68 H75 109.5 . . ? C65 C68 H76 109.5 . . ? H74 C68 H76 109.5 . . ? H75 C68 H76 109.5 . . ? C47 C69 H77 109.5 . . ? C47 C69 H78 109.5 . . ? H77 C69 H78 109.5 . . ? C47 C69 H79 109.5 . . ? H77 C69 H79 109.5 . . ? H78 C69 H79 109.5 . . ? C47 C70 H80 109.5 . . ? C47 C70 H81 109.5 . . ? H80 C70 H81 109.5 . . ? C47 C70 H82 109.5 . . ? H80 C70 H82 109.5 . . ? H81 C70 H82 109.5 . . ? C47 C71 H83 109.5 . . ? C47 C71 H84 109.5 . . ? H83 C71 H84 109.5 . . ? C47 C71 H85 109.5 . . ? H83 C71 H85 109.5 . . ? H84 C71 H85 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 Pt1 P1 C15 168.6(4) . . . . ? C1 Pt1 P1 C15 174.3(3) . . . . ? P2 Pt1 P1 C15 -2.0(2) . . . . ? C2 Pt1 P1 C33 -2.2(5) . . . . ? C1 Pt1 P1 C33 3.6(3) . . . . ? P2 Pt1 P1 C33 -172.8(3) . . . . ? C2 Pt1 P2 C16 -174.5(3) . . . . ? C1 Pt1 P2 C16 -170.8(4) . . . . ? P1 Pt1 P2 C16 1.1(2) . . . . ? C2 Pt1 P2 C51 5.4(3) . . . . ? C1 Pt1 P2 C51 9.1(5) . . . . ? P1 Pt1 P2 C51 -179.0(3) . . . . ? P1 Pt1 C1 C2 -176.0(3) . . . . ? P2 Pt1 C1 C2 -5.3(6) . . . . ? C2 Pt1 C1 C3 170.7(8) . . . . ? P1 Pt1 C1 C3 -5.3(7) . . . . ? P2 Pt1 C1 C3 165.4(4) . . . . ? C3 C1 C2 C9 1.9(19) . . . . ? Pt1 C1 C2 C9 169.9(11) . . . . ? C3 C1 C2 Pt1 -168.0(11) . . . . ? P1 Pt1 C2 C1 8.5(6) . . . . ? P2 Pt1 C2 C1 177.6(3) . . . . ? C1 Pt1 C2 C9 -172.4(8) . . . . ? P1 Pt1 C2 C9 -163.9(4) . . . . ? P2 Pt1 C2 C9 5.2(7) . . . . ? C2 C1 C3 C8 -15.3(14) . . . . ? Pt1 C1 C3 C8 -177.9(5) . . . . ? C2 C1 C3 C4 163.2(10) . . . . ? Pt1 C1 C3 C4 0.5(10) . . . . ? C8 C3 C4 C5 1.6(10) . . . . ? C1 C3 C4 C5 -176.9(6) . . . . ? C3 C4 C5 C6 -2.1(11) . . . . ? C4 C5 C6 C7 2.1(13) . . . . ? C5 C6 C7 C8 -1.7(13) . . . . ? C6 C7 C8 C3 1.3(12) . . . . ? C4 C3 C8 C7 -1.3(10) . . . . ? C1 C3 C8 C7 177.3(6) . . . . ? C1 C2 C9 C10 -160.9(10) . . . . ? Pt1 C2 C9 C10 4.8(9) . . . . ? C1 C2 C9 C14 15.7(14) . . . . ? Pt1 C2 C9 C14 -178.7(5) . . . . ? C14 C9 C10 C11 -4.6(9) . . . . ? C2 C9 C10 C11 172.0(6) . . . . ? C9 C10 C11 C12 2.4(10) . . . . ? C10 C11 C12 C13 0.9(11) . . . . ? C11 C12 C13 C14 -1.9(11) . . . . ? C12 C13 C14 C9 -0.4(10) . . . . ? C10 C9 C14 C13 3.6(9) . . . . ? C2 C9 C14 C13 -173.1(5) . . . . ? C33 P1 C15 C16 175.9(4) . . . . ? Pt1 P1 C15 C16 2.9(5) . . . . ? C33 P1 C15 C17 -10.7(11) . . . . ? Pt1 P1 C15 C17 176.2(9) . . . . ? C17 C15 C16 C18 0.6(4) . . . . ? P1 C15 C16 C18 177.6(4) . . . . ? C17 C15 C16 P2 -179.1(4) . . . . ? P1 C15 C16 P2 -2.1(6) . . . . ? C51 P2 C16 C15 -179.7(4) . . . . ? Pt1 P2 C16 C15 0.2(5) . . . . ? C51 P2 C16 C18 1.2(11) . . . . ? Pt1 P2 C16 C18 -178.9(9) . . . . ? C16 C15 C17 C18 -0.6(4) . . . . ? P1 C15 C17 C18 -174.7(9) . . . . ? C16 C15 C17 C19 171.1(5) . . . . ? P1 C15 C17 C19 -2.9(14) . . . . ? C19 C17 C18 C26 11.2(12) . . . . ? C15 C17 C18 C26 -178.6(7) . . . . ? C19 C17 C18 C16 -169.6(7) . . . . ? C15 C17 C18 C16 0.6(4) . . . . ? C15 C16 C18 C17 -0.6(4) . . . . ? P2 C16 C18 C17 178.7(9) . . . . ? C15 C16 C18 C26 178.7(6) . . . . ? P2 C16 C18 C26 -2.1(14) . . . . ? C18 C17 C19 C24 16.0(11) . . . . ? C15 C17 C19 C24 -151.4(6) . . . . ? C18 C17 C19 C20 -170.3(7) . . . . ? C15 C17 C19 C20 22.4(9) . . . . ? C24 C19 C20 C21 2.2(9) . . . . ? C17 C19 C20 C21 -171.9(6) . . . . ? C19 C20 C21 C22 1.0(11) . . . . ? C20 C21 C22 C23 -4.1(11) . . . . ? C20 C21 C22 C25 175.7(7) . . . . ? C21 C22 C23 C24 4.0(11) . . . . ? C25 C22 C23 C24 -175.8(8) . . . . ? C22 C23 C24 C19 -0.7(11) . . . . ? C20 C19 C24 C23 -2.3(9) . . . . ? C17 C19 C24 C23 171.5(6) . . . . ? C21 C22 C25 F1 -108.2(19) . . . . ? C23 C22 C25 F1 72(2) . . . . ? C21 C22 C25 F2 27.8(17) . . . . ? C23 C22 C25 F2 -152.4(13) . . . . ? C21 C22 C25 F3A -166.4(9) . . . . ? C23 C22 C25 F3A 13.4(14) . . . . ? C21 C22 C25 F2A 59.8(13) . . . . ? C23 C22 C25 F2A -120.4(10) . . . . ? C21 C22 C25 F1A -60.0(9) . . . . ? C23 C22 C25 F1A 119.8(9) . . . . ? C21 C22 C25 F3 158.9(10) . . . . ? C23 C22 C25 F3 -21.3(13) . . . . ? C17 C18 C26 C31 21.9(10) . . . . ? C16 C18 C26 C31 -157.0(6) . . . . ? C17 C18 C26 C27 -159.2(7) . . . . ? C16 C18 C26 C27 21.9(9) . . . . ? C31 C26 C27 C28 -1.2(9) . . . . ? C18 C26 C27 C28 179.9(5) . . . . ? C26 C27 C28 C29 0.3(10) . . . . ? C27 C28 C29 C30 -0.2(9) . . . . ? C27 C28 C29 C32 179.1(6) . . . . ? C28 C29 C30 C31 1.0(10) . . . . ? C32 C29 C30 C31 -178.3(6) . . . . ? C29 C30 C31 C26 -1.9(10) . . . . ? C27 C26 C31 C30 1.9(9) . . . . ? C18 C26 C31 C30 -179.1(5) . . . . ? C28 C29 C32 F4 25.3(13) . . . . ? C30 C29 C32 F4 -155.5(10) . . . . ? C28 C29 C32 F5A -123.6(10) . . . . ? C30 C29 C32 F5A 55.6(12) . . . . ? C28 C29 C32 F6A 108.0(11) . . . . ? C30 C29 C32 F6A -72.8(11) . . . . ? C28 C29 C32 F5 -98.5(10) . . . . ? C30 C29 C32 F5 80.7(10) . . . . ? C28 C29 C32 F6 143.4(8) . . . . ? C30 C29 C32 F6 -37.4(10) . . . . ? C28 C29 C32 F4A -3.6(10) . . . . ? C30 C29 C32 F4A 175.7(7) . . . . ? C15 P1 C33 C38 -88.8(5) . . . . ? Pt1 P1 C33 C38 82.0(5) . . . . ? C15 P1 C33 C34 89.9(5) . . . . ? Pt1 P1 C33 C34 -99.4(5) . . . . ? C38 C33 C34 C35 2.5(8) . . . . ? P1 C33 C34 C35 -176.2(5) . . . . ? C38 C33 C34 C47 -178.7(6) . . . . ? P1 C33 C34 C47 2.6(8) . . . . ? C33 C34 C35 C36 -1.4(10) . . . . ? C47 C34 C35 C36 179.7(6) . . . . ? C34 C35 C36 C37 0.5(10) . . . . ? C34 C35 C36 C43 -178.4(6) . . . . ? C35 C36 C37 C38 -0.7(10) . . . . ? C43 C36 C37 C38 178.2(6) . . . . ? C36 C37 C38 C33 1.7(9) . . . . ? C36 C37 C38 C39 179.2(6) . . . . ? C34 C33 C38 C37 -2.6(8) . . . . ? P1 C33 C38 C37 176.0(4) . . . . ? C34 C33 C38 C39 -179.6(6) . . . . ? P1 C33 C38 C39 -1.0(8) . . . . ? C37 C38 C39 C42 -64.8(7) . . . . ? C33 C38 C39 C42 112.3(7) . . . . ? C37 C38 C39 C41 55.2(7) . . . . ? C33 C38 C39 C41 -127.7(6) . . . . ? C37 C38 C39 C40 175.0(6) . . . . ? C33 C38 C39 C40 -7.8(10) . . . . ? C37 C36 C43 C44A -101.7(16) . . . . ? C35 C36 C43 C44A 77.1(16) . . . . ? C37 C36 C43 C45A 52(3) . . . . ? C35 C36 C43 C45A -129(3) . . . . ? C37 C36 C43 C46 115.3(10) . . . . ? C35 C36 C43 C46 -65.8(10) . . . . ? C37 C36 C43 C45 -2.4(10) . . . . ? C35 C36 C43 C45 176.5(8) . . . . ? C37 C36 C43 C44 -131.8(10) . . . . ? C35 C36 C43 C44 47.1(11) . . . . ? C37 C36 C43 C46A 144(3) . . . . ? C35 C36 C43 C46A -37(3) . . . . ? C35 C34 C47 C48 110.0(9) . . . . ? C33 C34 C47 C48 -68.7(10) . . . . ? C35 C34 C47 C49 -123.9(8) . . . . ? C33 C34 C47 C49 57.3(9) . . . . ? C35 C34 C47 C50 -7.7(10) . . . . ? C33 C34 C47 C50 173.5(8) . . . . ? C35 C34 C47 C71 -54.1(11) . . . . ? C33 C34 C47 C71 127.1(10) . . . . ? C35 C34 C47 C70 -178.1(10) . . . . ? C33 C34 C47 C70 3.1(13) . . . . ? C35 C34 C47 C69 64.5(11) . . . . ? C33 C34 C47 C69 -114.3(11) . . . . ? C16 P2 C51 C52 -96.5(5) . . . . ? Pt1 P2 C51 C52 83.6(5) . . . . ? C16 P2 C51 C56 81.7(5) . . . . ? Pt1 P2 C51 C56 -98.2(4) . . . . ? C56 C51 C52 C53 -5.1(8) . . . . ? P2 C51 C52 C53 173.1(4) . . . . ? C56 C51 C52 C65 174.0(5) . . . . ? P2 C51 C52 C65 -7.8(7) . . . . ? C51 C52 C53 C54 1.2(9) . . . . ? C65 C52 C53 C54 -178.1(6) . . . . ? C52 C53 C54 C55 3.3(10) . . . . ? C52 C53 C54 C61 -177.9(6) . . . . ? C53 C54 C55 C56 -4.0(10) . . . . ? C61 C54 C55 C56 177.2(6) . . . . ? C54 C55 C56 C51 0.1(9) . . . . ? C54 C55 C56 C57 180.0(6) . . . . ? C52 C51 C56 C55 4.5(8) . . . . ? P2 C51 C56 C55 -173.8(5) . . . . ? C52 C51 C56 C57 -175.4(5) . . . . ? P2 C51 C56 C57 6.4(8) . . . . ? C55 C56 C57 C58 -131.4(7) . . . . ? C51 C56 C57 C58 48.4(8) . . . . ? C55 C56 C57 C60 -13.1(8) . . . . ? C51 C56 C57 C60 166.8(6) . . . . ? C55 C56 C57 C59 104.2(7) . . . . ? C51 C56 C57 C59 -76.0(8) . . . . ? C53 C54 C61 C62A -70.8(15) . . . . ? C55 C54 C61 C62A 108.1(15) . . . . ? C53 C54 C61 C64 116.0(11) . . . . ? C55 C54 C61 C64 -65.2(12) . . . . ? C53 C54 C61 C62 -107.8(11) . . . . ? C55 C54 C61 C62 71.0(11) . . . . ? C53 C54 C61 C63A 73.7(15) . . . . ? C55 C54 C61 C63A -107.5(15) . . . . ? C53 C54 C61 C64A 178.2(11) . . . . ? C55 C54 C61 C64A -3.0(13) . . . . ? C53 C54 C61 C63 1.6(11) . . . . ? C55 C54 C61 C63 -179.6(8) . . . . ? C53 C52 C65 C66 0.6(8) . . . . ? C51 C52 C65 C66 -178.6(6) . . . . ? C53 C52 C65 C67 118.6(6) . . . . ? C51 C52 C65 C67 -60.6(7) . . . . ? C53 C52 C65 C68 -119.4(6) . . . . ? C51 C52 C65 C68 61.4(8) . . . . ? _diffrn_measured_fraction_theta_max 0.953 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.953 _refine_diff_density_max 1.916 _refine_diff_density_min -1.310 _refine_diff_density_rms 0.134 data_Pt(tolan-H)(dppe) _database_code_depnum_ccdc_archive 'CCDC 765288' #TrackingRef 'Pt(tolan-H)(dppe).CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H34 P2 Pt' _chemical_formula_weight 771.70 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8407(10) _cell_length_b 17.0681(18) _cell_length_c 19.0121(17) _cell_angle_alpha 79.591(6) _cell_angle_beta 73.981(6) _cell_angle_gamma 85.655(6) _cell_volume 3324.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1528 _exptl_absorpt_coefficient_mu 4.344 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4098 _exptl_absorpt_correction_T_max 0.4770 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ' CCD area detector ' _diffrn_measurement_method ' phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32907 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_av_sigmaI/netI 0.0488 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 4.05 _diffrn_reflns_theta_max 27.48 _reflns_number_total 14900 _reflns_number_gt 11419 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku AFC10/Saturn 70 CCD' _computing_cell_refinement 'Rigaku AFC10/Saturn 70 CCD' _computing_data_reduction 'Rigaku AFC10/Saturn 70 CCD' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'ORTEP3 for windows' _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^)+(0.0874P)^2^+4.3674P] 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 14900 _refine_ls_number_parameters 775 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0829 _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.1512 _refine_ls_wR_factor_gt 0.1367 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _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 0.74278(2) 0.947833(13) 0.288711(13) 0.03807(9) Uani 1 1 d . . . P1 P 0.65837(16) 0.83489(9) 0.36336(10) 0.0411(4) Uani 1 1 d . . . P2 P 0.58590(16) 0.94533(10) 0.23127(9) 0.0386(3) Uani 1 1 d . . . C1 C 0.8963(6) 0.9925(4) 0.3092(4) 0.0456(15) Uani 1 1 d . . . C2 C 0.8644(6) 1.0410(4) 0.2566(4) 0.0451(15) Uani 1 1 d . . . C3 C 0.9858(6) 0.9732(5) 0.3549(4) 0.0518(17) Uani 1 1 d . . . C4 C 1.0196(8) 0.8968(5) 0.3803(5) 0.070(2) Uani 1 1 d . . . H1 H 0.9811 0.8546 0.3704 0.084 Uiso 1 1 calc R . . C5 C 1.1120(10) 0.8804(8) 0.4214(6) 0.096(4) Uani 1 1 d . . . H2 H 1.1378 0.8281 0.4358 0.115 Uiso 1 1 calc R . . C6 C 1.1626(9) 0.9423(8) 0.4396(6) 0.088(3) Uani 1 1 d . . . H3 H 1.2219 0.9323 0.4676 0.105 Uiso 1 1 calc R . . C7 C 1.1269(11) 1.0178(8) 0.4172(7) 0.099(4) Uani 1 1 d . . . H4 H 1.1609 1.0593 0.4310 0.119 Uiso 1 1 calc R . . C8 C 1.0413(9) 1.0354(5) 0.3744(5) 0.072(2) Uani 1 1 d . . . H5 H 1.0201 1.0882 0.3585 0.087 Uiso 1 1 calc R . . C9 C 0.8961(6) 1.1150(4) 0.2056(4) 0.0419(14) Uani 1 1 d . . . C10 C 0.9543(7) 1.1771(4) 0.2214(5) 0.0600(19) Uani 1 1 d . . . H6 H 0.9737 1.1709 0.2668 0.072 Uiso 1 1 calc R . . C11 C 0.9845(8) 1.2473(5) 0.1728(6) 0.069(2) Uani 1 1 d . . . H7 H 1.0244 1.2871 0.1853 0.083 Uiso 1 1 calc R . . C12 C 0.9558(8) 1.2584(5) 0.1066(5) 0.071(2) Uani 1 1 d . . . H8 H 0.9764 1.3058 0.0735 0.085 Uiso 1 1 calc R . . C13 C 0.8972(8) 1.2004(5) 0.0887(5) 0.072(2) Uani 1 1 d . . . H9 H 0.8767 1.2085 0.0434 0.086 Uiso 1 1 calc R . . C14 C 0.8671(7) 1.1285(5) 0.1377(4) 0.0598(19) Uani 1 1 d . . . H10 H 0.8270 1.0892 0.1245 0.072 Uiso 1 1 calc R . . C15 C 0.5452(7) 0.7978(4) 0.3213(4) 0.0499(16) Uani 1 1 d . . . H11 H 0.5919 0.7673 0.2833 0.060 Uiso 1 1 calc R . . H12 H 0.4850 0.7628 0.3589 0.060 Uiso 1 1 calc R . . C16 C 0.4720(7) 0.8675(4) 0.2867(4) 0.0496(16) Uani 1 1 d . . . H13 H 0.4084 0.8894 0.3256 0.059 Uiso 1 1 calc R . . H14 H 0.4277 0.8489 0.2552 0.059 Uiso 1 1 calc R . . C17 C 0.5659(6) 0.8542(4) 0.4547(4) 0.0412(14) Uani 1 1 d . . . C18 C 0.4403(7) 0.8318(5) 0.4883(4) 0.0561(18) Uani 1 1 d . . . H15 H 0.4006 0.8014 0.4653 0.067 Uiso 1 1 calc R . . C19 C 0.3732(8) 0.8537(5) 0.5546(5) 0.066(2) Uani 1 1 d . . . H16 H 0.2881 0.8393 0.5750 0.079 Uiso 1 1 calc R . . C20 C 0.4292(9) 0.8959(6) 0.5910(5) 0.071(2) Uani 1 1 d . . . H17 H 0.3832 0.9103 0.6361 0.085 Uiso 1 1 calc R . . C21 C 0.5559(10) 0.9172(6) 0.5600(5) 0.077(3) Uani 1 1 d . . . H18 H 0.5961 0.9448 0.5850 0.092 Uiso 1 1 calc R . . C22 C 0.6227(7) 0.8978(5) 0.4923(4) 0.060(2) Uani 1 1 d . . . H19 H 0.7068 0.9139 0.4714 0.072 Uiso 1 1 calc R . . C23 C 0.7560(7) 0.7446(4) 0.3820(4) 0.0491(16) Uani 1 1 d . . . C24 C 0.8343(10) 0.7148(6) 0.3221(6) 0.086(3) Uani 1 1 d . . . H20 H 0.8399 0.7412 0.2741 0.104 Uiso 1 1 calc R . . C25 C 0.9047(12) 0.6452(7) 0.3340(7) 0.102(4) Uani 1 1 d . . . H21 H 0.9561 0.6244 0.2933 0.123 Uiso 1 1 calc R . . C26 C 0.9008(10) 0.6064(6) 0.4029(7) 0.099(4) Uani 1 1 d . . . H22 H 0.9471 0.5588 0.4097 0.119 Uiso 1 1 calc R . . C27 C 0.8280(10) 0.6381(6) 0.4627(6) 0.105(4) Uani 1 1 d . . . H23 H 0.8279 0.6136 0.5105 0.127 Uiso 1 1 calc R . . C28 C 0.7544(8) 0.7068(6) 0.4516(5) 0.081(3) Uani 1 1 d . . . H24 H 0.7031 0.7273 0.4923 0.097 Uiso 1 1 calc R . . C29 C 0.6454(7) 0.9174(4) 0.1385(4) 0.0490(16) Uani 1 1 d . . . C30 C 0.5706(8) 0.9193(5) 0.0901(5) 0.064(2) Uani 1 1 d . . . H25 H 0.4839 0.9338 0.1043 0.077 Uiso 1 1 calc R . . C31 C 0.6247(11) 0.8996(6) 0.0201(5) 0.075(3) Uani 1 1 d . . . H26 H 0.5730 0.9010 -0.0119 0.091 Uiso 1 1 calc R . . C32 C 0.7492(11) 0.8786(6) -0.0028(5) 0.081(3) Uani 1 1 d . . . H27 H 0.7839 0.8655 -0.0498 0.097 Uiso 1 1 calc R . . C33 C 0.8254(9) 0.8770(7) 0.0459(5) 0.085(3) Uani 1 1 d . . . H28 H 0.9121 0.8630 0.0311 0.102 Uiso 1 1 calc R . . C34 C 0.7736(8) 0.8958(6) 0.1152(5) 0.072(2) Uani 1 1 d . . . H29 H 0.8256 0.8940 0.1471 0.087 Uiso 1 1 calc R . . C35 C 0.4785(6) 1.0309(4) 0.2188(4) 0.0446(15) Uani 1 1 d . . . C36 C 0.3532(7) 1.0232(5) 0.2144(5) 0.063(2) Uani 1 1 d . . . H30 H 0.3235 0.9727 0.2173 0.076 Uiso 1 1 calc R . . C37 C 0.2731(8) 1.0884(6) 0.2057(5) 0.075(2) Uani 1 1 d . . . H31 H 0.1898 1.0819 0.2038 0.090 Uiso 1 1 calc R . . C38 C 0.3171(10) 1.1629(6) 0.2000(6) 0.092(3) Uani 1 1 d . . . H32 H 0.2636 1.2074 0.1940 0.111 Uiso 1 1 calc R . . C39 C 0.4411(11) 1.1724(6) 0.2032(8) 0.113(5) Uani 1 1 d . . . H33 H 0.4712 1.2232 0.1986 0.135 Uiso 1 1 calc R . . C40 C 0.5200(8) 1.1062(4) 0.2133(5) 0.071(2) Uani 1 1 d . . . H34 H 0.6026 1.1129 0.2165 0.085 Uiso 1 1 calc R . . Pt2 Pt 0.26748(2) 0.560515(13) 0.212224(13) 0.04039(9) Uani 1 1 d . . . P3 P 0.36155(17) 0.67143(10) 0.13914(10) 0.0431(4) Uani 1 1 d . . . P4 P 0.43068(16) 0.55143(10) 0.26626(10) 0.0411(4) Uani 1 1 d . . . C41 C 0.1064(6) 0.5255(4) 0.1931(4) 0.0466(15) Uani 1 1 d . . . C42 C 0.1390(7) 0.4715(4) 0.2436(4) 0.0468(15) Uani 1 1 d . . . C43 C 0.0164(6) 0.5447(4) 0.1474(4) 0.0454(15) Uani 1 1 d . . . C44 C -0.0306(8) 0.4829(5) 0.1231(5) 0.063(2) Uani 1 1 d . . . H35 H -0.0050 0.4305 0.1373 0.076 Uiso 1 1 calc R . . C45 C -0.1135(9) 0.4983(7) 0.0789(6) 0.077(3) Uani 1 1 d . . . H36 H -0.1426 0.4566 0.0628 0.093 Uiso 1 1 calc R . . C46 C -0.1527(9) 0.5735(7) 0.0588(5) 0.080(3) Uani 1 1 d . . . H37 H -0.2098 0.5838 0.0295 0.096 Uiso 1 1 calc R . . C47 C -0.1077(9) 0.6364(7) 0.0818(6) 0.085(3) Uani 1 1 d . . . H38 H -0.1373 0.6882 0.0693 0.103 Uiso 1 1 calc R . . C48 C -0.0189(8) 0.6218(5) 0.1234(5) 0.069(2) Uani 1 1 d . . . H39 H 0.0167 0.6641 0.1350 0.082 Uiso 1 1 calc R . . C49 C 0.1038(7) 0.3957(4) 0.2924(4) 0.0499(16) Uani 1 1 d . . . C50 C -0.0221(8) 0.3751(5) 0.3204(5) 0.077(3) Uani 1 1 d . . . H40 H -0.0869 0.4087 0.3076 0.092 Uiso 1 1 calc R . . C51 C -0.0520(12) 0.3027(7) 0.3685(6) 0.106(4) Uani 1 1 d . . . H41 H -0.1375 0.2888 0.3880 0.127 Uiso 1 1 calc R . . C52 C 0.0405(17) 0.2524(6) 0.3872(6) 0.113(5) Uani 1 1 d . . . H42 H 0.0192 0.2047 0.4196 0.135 Uiso 1 1 calc R . . C53 C 0.1638(14) 0.2726(6) 0.3584(7) 0.113(4) Uani 1 1 d . . . H43 H 0.2284 0.2379 0.3699 0.136 Uiso 1 1 calc R . . C54 C 0.1956(10) 0.3444(6) 0.3118(6) 0.095(4) Uani 1 1 d . . . H44 H 0.2814 0.3579 0.2934 0.115 Uiso 1 1 calc R . . C55 C 0.4850(7) 0.6983(4) 0.1805(5) 0.0578(19) Uani 1 1 d . . . H45 H 0.5468 0.7328 0.1435 0.069 Uiso 1 1 calc R . . H46 H 0.4450 0.7269 0.2211 0.069 Uiso 1 1 calc R . . C56 C 0.5535(6) 0.6225(4) 0.2091(4) 0.0483(16) Uani 1 1 d . . . H47 H 0.6072 0.6350 0.2386 0.058 Uiso 1 1 calc R . . H48 H 0.6076 0.5995 0.1677 0.058 Uiso 1 1 calc R . . C57 C 0.4461(8) 0.6542(4) 0.0456(4) 0.0571(18) Uani 1 1 d . . . C58 C 0.3852(15) 0.6077(9) 0.0136(7) 0.148(7) Uani 1 1 d . . . H49 H 0.3034 0.5895 0.0387 0.178 Uiso 1 1 calc R . . C59 C 0.444(2) 0.5882(11) -0.0543(9) 0.211(11) Uani 1 1 d . . . H50 H 0.4010 0.5574 -0.0752 0.254 Uiso 1 1 calc R . . C60 C 0.564(2) 0.6131(10) -0.0924(8) 0.149(7) Uani 1 1 d . . . H51 H 0.6033 0.5998 -0.1389 0.179 Uiso 1 1 calc R . . C61 C 0.6260(12) 0.6569(10) -0.0619(6) 0.118(5) Uani 1 1 d . . . H52 H 0.7097 0.6721 -0.0863 0.141 Uiso 1 1 calc R . . C62 C 0.5646(9) 0.6804(7) 0.0073(5) 0.086(3) Uani 1 1 d . . . H53 H 0.6058 0.7140 0.0265 0.103 Uiso 1 1 calc R . . C63 C 0.2727(7) 0.7663(4) 0.1260(4) 0.0492(16) Uani 1 1 d . . . C64 C 0.2955(8) 0.8195(4) 0.0600(5) 0.065(2) Uani 1 1 d . . . H54 H 0.3580 0.8065 0.0189 0.078 Uiso 1 1 calc R . . C65 C 0.2285(10) 0.8911(5) 0.0532(7) 0.085(3) Uani 1 1 d . . . H55 H 0.2448 0.9256 0.0080 0.101 Uiso 1 1 calc R . . C66 C 0.1366(10) 0.9110(6) 0.1146(7) 0.086(3) Uani 1 1 d . . . H56 H 0.0918 0.9596 0.1114 0.103 Uiso 1 1 calc R . . C67 C 0.1129(11) 0.8597(6) 0.1786(7) 0.093(3) Uani 1 1 d . . . H57 H 0.0499 0.8725 0.2195 0.112 Uiso 1 1 calc R . . C68 C 0.1804(10) 0.7880(6) 0.1850(6) 0.079(3) Uani 1 1 d . . . H58 H 0.1627 0.7538 0.2304 0.095 Uiso 1 1 calc R . . C69 C 0.5192(6) 0.4574(4) 0.2790(4) 0.0464(15) Uani 1 1 d . . . C70 C 0.6207(11) 0.4353(6) 0.2265(7) 0.128(5) Uani 1 1 d . . . H59 H 0.6541 0.4720 0.1841 0.154 Uiso 1 1 calc R . . C71 C 0.6776(12) 0.3586(7) 0.2339(8) 0.152(7) Uani 1 1 d . . . H60 H 0.7480 0.3453 0.1969 0.182 Uiso 1 1 calc R . . C72 C 0.6308(9) 0.3055(5) 0.2935(6) 0.077(3) Uani 1 1 d . . . H61 H 0.6676 0.2545 0.2977 0.093 Uiso 1 1 calc R . . C73 C 0.5315(10) 0.3243(5) 0.3476(6) 0.080(3) Uani 1 1 d . . . H62 H 0.5002 0.2871 0.3900 0.096 Uiso 1 1 calc R . . C74 C 0.4753(9) 0.4001(6) 0.3400(5) 0.079(3) Uani 1 1 d . . . H63 H 0.4053 0.4126 0.3777 0.095 Uiso 1 1 calc R . . C75 C 0.3936(7) 0.5794(4) 0.3588(4) 0.0511(17) Uani 1 1 d . . . C76 C 0.4858(9) 0.5807(5) 0.3953(5) 0.064(2) Uani 1 1 d . . . H64 H 0.5714 0.5704 0.3720 0.077 Uiso 1 1 calc R . . C77 C 0.4509(12) 0.5975(5) 0.4673(6) 0.084(3) Uani 1 1 d . . . H65 H 0.5132 0.5954 0.4929 0.100 Uiso 1 1 calc R . . C78 C 0.3288(14) 0.6167(7) 0.5005(6) 0.098(4) Uani 1 1 d . . . H66 H 0.3068 0.6291 0.5481 0.118 Uiso 1 1 calc R . . C79 C 0.2372(12) 0.6178(8) 0.4631(7) 0.111(4) Uani 1 1 d . . . H67 H 0.1527 0.6312 0.4859 0.134 Uiso 1 1 calc R . . C80 C 0.2672(9) 0.5993(6) 0.3921(5) 0.080(3) Uani 1 1 d . . . H68 H 0.2040 0.6003 0.3673 0.095 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.04104(14) 0.03526(14) 0.03889(16) -0.00834(10) -0.01212(11) 0.00359(10) P1 0.0490(9) 0.0330(8) 0.0408(9) -0.0064(7) -0.0120(7) 0.0031(7) P2 0.0436(8) 0.0359(8) 0.0388(9) -0.0078(7) -0.0150(7) 0.0026(7) C1 0.042(3) 0.054(4) 0.044(4) -0.011(3) -0.015(3) 0.002(3) C2 0.042(3) 0.046(4) 0.048(4) -0.011(3) -0.012(3) 0.001(3) C3 0.040(3) 0.067(5) 0.044(4) -0.002(3) -0.009(3) 0.004(3) C4 0.068(5) 0.067(5) 0.070(6) 0.005(4) -0.021(4) 0.005(4) C5 0.082(6) 0.106(9) 0.087(8) 0.023(6) -0.034(6) 0.023(6) C6 0.065(5) 0.119(9) 0.083(7) -0.004(6) -0.037(5) 0.014(6) C7 0.098(8) 0.120(9) 0.107(9) -0.022(7) -0.069(7) -0.007(7) C8 0.085(6) 0.070(5) 0.074(6) -0.002(4) -0.046(5) -0.007(5) C9 0.035(3) 0.037(3) 0.048(4) -0.006(3) -0.004(3) 0.006(3) C10 0.049(4) 0.044(4) 0.084(6) -0.008(4) -0.016(4) 0.002(3) C11 0.063(5) 0.047(4) 0.092(7) -0.009(4) -0.013(5) -0.005(4) C12 0.070(5) 0.045(4) 0.079(7) 0.002(4) 0.003(5) -0.005(4) C13 0.082(6) 0.075(6) 0.042(5) 0.008(4) -0.003(4) 0.003(5) C14 0.066(5) 0.056(4) 0.056(5) -0.003(4) -0.017(4) -0.006(4) C15 0.069(4) 0.030(3) 0.055(4) -0.004(3) -0.025(4) -0.003(3) C16 0.048(4) 0.049(4) 0.055(4) -0.006(3) -0.021(3) -0.003(3) C17 0.044(3) 0.034(3) 0.044(4) -0.001(3) -0.014(3) 0.006(3) C18 0.055(4) 0.069(5) 0.040(4) 0.002(3) -0.012(3) -0.004(4) C19 0.054(4) 0.073(5) 0.052(5) 0.012(4) -0.004(4) 0.013(4) C20 0.086(6) 0.067(5) 0.051(5) -0.014(4) -0.007(5) 0.020(5) C21 0.088(6) 0.085(7) 0.059(6) -0.028(5) -0.011(5) -0.008(5) C22 0.052(4) 0.068(5) 0.058(5) -0.027(4) 0.001(4) -0.004(4) C23 0.052(4) 0.039(3) 0.048(4) -0.002(3) -0.007(3) 0.011(3) C24 0.107(7) 0.077(6) 0.057(6) -0.020(5) 0.002(5) 0.041(6) C25 0.117(9) 0.092(8) 0.088(8) -0.036(7) -0.012(7) 0.053(7) C26 0.084(7) 0.063(6) 0.128(11) -0.008(6) -0.010(7) 0.041(5) C27 0.107(8) 0.095(8) 0.080(8) 0.022(6) -0.011(6) 0.063(6) C28 0.071(5) 0.092(7) 0.061(6) 0.005(5) -0.010(4) 0.038(5) C29 0.066(4) 0.041(3) 0.039(4) -0.008(3) -0.012(3) -0.001(3) C30 0.069(5) 0.073(5) 0.058(5) -0.014(4) -0.028(4) 0.002(4) C31 0.098(7) 0.084(6) 0.048(5) -0.012(4) -0.022(5) -0.007(6) C32 0.109(8) 0.084(7) 0.047(5) -0.027(5) -0.005(5) -0.003(6) C33 0.077(6) 0.112(8) 0.064(6) -0.043(6) -0.002(5) 0.021(6) C34 0.059(5) 0.097(7) 0.068(6) -0.040(5) -0.020(4) 0.022(5) C35 0.047(3) 0.046(4) 0.042(4) -0.005(3) -0.018(3) 0.012(3) C36 0.052(4) 0.061(5) 0.078(6) -0.016(4) -0.020(4) 0.010(4) C37 0.054(4) 0.092(7) 0.075(6) -0.016(5) -0.014(4) 0.019(4) C38 0.092(7) 0.069(6) 0.118(9) -0.003(6) -0.049(7) 0.038(5) C39 0.105(8) 0.048(5) 0.206(15) -0.015(7) -0.086(9) 0.019(5) C40 0.068(5) 0.046(4) 0.108(7) -0.007(4) -0.045(5) 0.004(4) Pt2 0.04363(15) 0.03517(14) 0.04186(17) -0.00723(11) -0.01091(11) 0.00212(10) P3 0.0514(9) 0.0335(8) 0.0441(10) -0.0063(7) -0.0130(8) 0.0018(7) P4 0.0438(8) 0.0369(8) 0.0425(10) -0.0051(7) -0.0135(7) 0.0024(7) C41 0.048(3) 0.042(3) 0.050(4) -0.011(3) -0.012(3) 0.002(3) C42 0.051(4) 0.043(3) 0.045(4) -0.005(3) -0.012(3) -0.003(3) C43 0.038(3) 0.043(3) 0.049(4) -0.001(3) -0.009(3) 0.003(3) C44 0.067(5) 0.060(5) 0.065(5) 0.001(4) -0.028(4) -0.002(4) C45 0.063(5) 0.101(8) 0.073(6) -0.017(6) -0.025(5) -0.004(5) C46 0.059(5) 0.114(9) 0.063(6) -0.001(6) -0.021(4) 0.012(5) C47 0.074(6) 0.088(7) 0.072(7) 0.016(5) -0.009(5) 0.028(5) C48 0.063(5) 0.057(5) 0.078(6) -0.002(4) -0.015(4) 0.005(4) C49 0.071(4) 0.038(3) 0.040(4) 0.000(3) -0.015(3) -0.013(3) C50 0.065(5) 0.060(5) 0.090(7) -0.011(5) 0.005(5) -0.008(4) C51 0.125(9) 0.070(7) 0.095(9) -0.013(6) 0.027(7) -0.049(7) C52 0.226(16) 0.049(6) 0.058(6) 0.010(5) -0.029(8) -0.047(8) C53 0.165(12) 0.054(6) 0.123(10) 0.032(6) -0.068(9) -0.015(7) C54 0.102(7) 0.069(6) 0.102(8) 0.046(6) -0.041(6) -0.014(5) C55 0.068(5) 0.042(4) 0.069(5) -0.002(3) -0.032(4) -0.006(3) C56 0.047(3) 0.042(3) 0.056(4) 0.002(3) -0.020(3) -0.003(3) C57 0.064(4) 0.052(4) 0.049(4) -0.005(3) -0.009(4) 0.008(3) C58 0.193(14) 0.167(13) 0.075(8) -0.070(8) 0.033(8) -0.096(11) C59 0.33(3) 0.190(17) 0.084(11) -0.083(11) 0.067(14) -0.120(18) C60 0.21(2) 0.128(13) 0.066(9) -0.021(8) 0.022(11) 0.039(12) C61 0.086(7) 0.173(14) 0.052(7) 0.031(7) 0.006(6) 0.045(8) C62 0.067(5) 0.120(8) 0.054(6) 0.026(5) -0.017(5) 0.005(5) C63 0.052(4) 0.037(3) 0.058(5) -0.006(3) -0.016(3) 0.001(3) C64 0.077(5) 0.041(4) 0.070(6) -0.002(4) -0.020(4) 0.019(4) C65 0.100(7) 0.050(5) 0.109(9) 0.011(5) -0.053(7) 0.001(5) C66 0.083(6) 0.058(5) 0.122(10) -0.023(6) -0.038(7) 0.024(5) C67 0.104(8) 0.071(6) 0.097(9) -0.028(6) -0.016(6) 0.039(6) C68 0.099(7) 0.060(5) 0.067(6) -0.008(4) -0.012(5) 0.025(5) C69 0.045(3) 0.041(3) 0.054(4) -0.006(3) -0.016(3) 0.002(3) C70 0.114(8) 0.068(6) 0.126(10) 0.026(6) 0.054(7) 0.039(6) C71 0.120(9) 0.089(8) 0.155(13) 0.022(8) 0.068(9) 0.058(7) C72 0.072(5) 0.053(5) 0.094(8) -0.005(5) -0.008(5) 0.014(4) C73 0.095(7) 0.057(5) 0.077(7) 0.007(5) -0.019(5) 0.018(5) C74 0.080(6) 0.072(6) 0.066(6) -0.003(5) 0.003(5) 0.017(5) C75 0.072(5) 0.040(3) 0.045(4) -0.008(3) -0.023(4) 0.001(3) C76 0.085(6) 0.056(4) 0.058(5) -0.011(4) -0.032(4) 0.004(4) C77 0.139(10) 0.059(5) 0.065(6) -0.008(5) -0.050(7) 0.001(6) C78 0.142(11) 0.104(9) 0.052(6) -0.035(6) -0.020(7) 0.001(8) C79 0.111(9) 0.147(12) 0.080(8) -0.061(8) -0.011(7) 0.021(8) C80 0.079(6) 0.094(7) 0.065(6) -0.028(5) -0.015(5) 0.018(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 C2 2.040(6) . ? Pt1 C1 2.039(6) . ? Pt1 P2 2.2671(16) . ? Pt1 P1 2.2649(16) . ? P1 C17 1.824(7) . ? P1 C23 1.839(7) . ? P1 C15 1.842(6) . ? P2 C35 1.820(7) . ? P2 C29 1.838(7) . ? P2 C16 1.851(7) . ? C1 C2 1.285(9) . ? C1 C3 1.455(9) . ? C2 C9 1.447(9) . ? C3 C4 1.367(11) . ? C3 C8 1.411(11) . ? C4 C5 1.415(13) . ? C5 C6 1.366(16) . ? C6 C7 1.344(16) . ? C7 C8 1.378(12) . ? C9 C14 1.387(10) . ? C9 C10 1.391(9) . ? C10 C11 1.375(11) . ? C11 C12 1.355(13) . ? C12 C13 1.356(12) . ? C13 C14 1.401(10) . ? C15 C16 1.529(9) . ? C17 C18 1.384(9) . ? C17 C22 1.395(9) . ? C18 C19 1.372(11) . ? C19 C20 1.358(13) . ? C20 C21 1.384(13) . ? C21 C22 1.375(11) . ? C23 C28 1.359(10) . ? C23 C24 1.373(11) . ? C24 C25 1.380(13) . ? C25 C26 1.349(15) . ? C26 C27 1.366(15) . ? C27 C28 1.385(11) . ? C29 C30 1.381(10) . ? C29 C34 1.380(11) . ? C30 C31 1.390(12) . ? C31 C32 1.341(14) . ? C32 C33 1.396(13) . ? C33 C34 1.367(11) . ? C35 C40 1.372(10) . ? C35 C36 1.402(9) . ? C36 C37 1.372(11) . ? C37 C38 1.368(13) . ? C38 C39 1.385(14) . ? C39 C40 1.381(11) . ? Pt2 C41 2.030(6) . ? Pt2 C42 2.035(6) . ? Pt2 P4 2.2613(16) . ? Pt2 P3 2.2615(17) . ? P3 C57 1.826(8) . ? P3 C63 1.834(7) . ? P3 C55 1.851(7) . ? P4 C69 1.819(7) . ? P4 C75 1.835(7) . ? P4 C56 1.843(7) . ? C41 C42 1.309(9) . ? C41 C43 1.461(9) . ? C42 C49 1.457(9) . ? C43 C48 1.373(10) . ? C43 C44 1.405(10) . ? C44 C45 1.373(12) . ? C45 C46 1.344(14) . ? C46 C47 1.395(15) . ? C47 C48 1.388(13) . ? C49 C50 1.369(10) . ? C49 C54 1.359(12) . ? C50 C51 1.400(13) . ? C51 C52 1.351(18) . ? C52 C53 1.342(18) . ? C53 C54 1.382(12) . ? C55 C56 1.530(9) . ? C57 C62 1.354(11) . ? C57 C58 1.384(13) . ? C58 C59 1.360(16) . ? C59 C60 1.37(2) . ? C60 C61 1.34(2) . ? C61 C62 1.414(16) . ? C63 C68 1.369(11) . ? C63 C64 1.382(10) . ? C64 C65 1.377(11) . ? C65 C66 1.387(15) . ? C66 C67 1.339(15) . ? C67 C68 1.380(12) . ? C69 C70 1.348(12) . ? C69 C74 1.372(11) . ? C70 C71 1.405(13) . ? C71 C72 1.321(14) . ? C72 C73 1.333(13) . ? C73 C74 1.388(12) . ? C75 C76 1.368(10) . ? C75 C80 1.386(12) . ? C76 C77 1.394(12) . ? C77 C78 1.344(15) . ? C78 C79 1.369(16) . ? C79 C80 1.387(13) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Pt1 C1 36.7(3) . . ? C2 Pt1 P2 119.4(2) . . ? C1 Pt1 P2 156.2(2) . . ? C2 Pt1 P1 153.9(2) . . ? C1 Pt1 P1 117.4(2) . . ? P2 Pt1 P1 86.44(6) . . ? C17 P1 C23 104.9(3) . . ? C17 P1 C15 106.7(3) . . ? C23 P1 C15 101.7(3) . . ? C17 P1 Pt1 111.6(2) . . ? C23 P1 Pt1 122.9(2) . . ? C15 P1 Pt1 107.7(2) . . ? C35 P2 C29 104.5(3) . . ? C35 P2 C16 101.9(3) . . ? C29 P2 C16 105.7(3) . . ? C35 P2 Pt1 121.7(2) . . ? C29 P2 Pt1 113.3(2) . . ? C16 P2 Pt1 108.2(2) . . ? C2 C1 C3 146.9(7) . . ? C2 C1 Pt1 71.7(4) . . ? C3 C1 Pt1 141.3(5) . . ? C1 C2 C9 144.3(6) . . ? C1 C2 Pt1 71.6(4) . . ? C9 C2 Pt1 144.1(5) . . ? C4 C3 C8 117.5(7) . . ? C4 C3 C1 123.0(7) . . ? C8 C3 C1 119.4(7) . . ? C3 C4 C5 121.4(9) . . ? C6 C5 C4 119.1(10) . . ? C7 C6 C5 120.1(9) . . ? C6 C7 C8 121.8(10) . . ? C7 C8 C3 119.9(9) . . ? C14 C9 C10 115.9(7) . . ? C14 C9 C2 121.2(6) . . ? C10 C9 C2 122.9(7) . . ? C11 C10 C9 122.8(8) . . ? C10 C11 C12 119.9(8) . . ? C13 C12 C11 119.9(8) . . ? C12 C13 C14 120.5(8) . . ? C9 C14 C13 120.9(7) . . ? C16 C15 P1 110.2(4) . . ? C15 C16 P2 109.6(5) . . ? C18 C17 C22 117.3(7) . . ? C18 C17 P1 124.5(5) . . ? C22 C17 P1 118.2(5) . . ? C19 C18 C17 121.3(7) . . ? C20 C19 C18 121.1(8) . . ? C19 C20 C21 119.0(8) . . ? C22 C21 C20 120.4(8) . . ? C21 C22 C17 120.9(7) . . ? C28 C23 C24 119.0(8) . . ? C28 C23 P1 123.3(6) . . ? C24 C23 P1 117.7(6) . . ? C23 C24 C25 119.3(9) . . ? C26 C25 C24 121.8(10) . . ? C25 C26 C27 119.1(9) . . ? C26 C27 C28 119.6(10) . . ? C23 C28 C27 121.1(9) . . ? C30 C29 C34 118.2(7) . . ? C30 C29 P2 123.9(6) . . ? C34 C29 P2 117.9(6) . . ? C29 C30 C31 120.0(8) . . ? C32 C31 C30 122.0(9) . . ? C31 C32 C33 118.2(8) . . ? C34 C33 C32 120.6(9) . . ? C33 C34 C29 121.1(8) . . ? C40 C35 C36 117.8(7) . . ? C40 C35 P2 119.7(5) . . ? C36 C35 P2 122.5(6) . . ? C37 C36 C35 121.7(8) . . ? C38 C37 C36 119.3(8) . . ? C37 C38 C39 120.3(9) . . ? C40 C39 C38 119.9(9) . . ? C39 C40 C35 121.0(8) . . ? C41 Pt2 C42 37.6(3) . . ? C41 Pt2 P4 156.2(2) . . ? C42 Pt2 P4 118.6(2) . . ? C41 Pt2 P3 117.4(2) . . ? C42 Pt2 P3 154.6(2) . . ? P4 Pt2 P3 86.35(6) . . ? C57 P3 C63 105.2(3) . . ? C57 P3 C55 106.3(4) . . ? C63 P3 C55 102.0(3) . . ? C57 P3 Pt2 112.4(3) . . ? C63 P3 Pt2 122.5(2) . . ? C55 P3 Pt2 107.1(2) . . ? C69 P4 C75 102.0(3) . . ? C69 P4 C56 104.5(3) . . ? C75 P4 C56 103.6(3) . . ? C69 P4 Pt2 120.0(2) . . ? C75 P4 Pt2 116.9(2) . . ? C56 P4 Pt2 108.2(2) . . ? C42 C41 C43 143.9(6) . . ? C42 C41 Pt2 71.4(4) . . ? C43 C41 Pt2 144.5(5) . . ? C41 C42 C49 144.4(7) . . ? C41 C42 Pt2 71.0(4) . . ? C49 C42 Pt2 144.6(5) . . ? C48 C43 C44 118.3(7) . . ? C48 C43 C41 122.4(7) . . ? C44 C43 C41 119.2(6) . . ? C45 C44 C43 121.2(8) . . ? C46 C45 C44 120.1(9) . . ? C45 C46 C47 120.1(9) . . ? C48 C47 C46 120.2(9) . . ? C43 C48 C47 119.9(9) . . ? C50 C49 C54 118.6(7) . . ? C50 C49 C42 120.9(7) . . ? C54 C49 C42 120.5(7) . . ? C49 C50 C51 119.1(10) . . ? C52 C51 C50 121.5(10) . . ? C51 C52 C53 118.9(9) . . ? C52 C53 C54 120.7(12) . . ? C49 C54 C53 121.2(10) . . ? C56 C55 P3 109.5(5) . . ? C55 C56 P4 108.3(5) . . ? C62 C57 C58 118.2(9) . . ? C62 C57 P3 125.2(7) . . ? C58 C57 P3 116.5(7) . . ? C59 C58 C57 120.6(13) . . ? C58 C59 C60 121.2(16) . . ? C61 C60 C59 119.1(14) . . ? C60 C61 C62 120.4(13) . . ? C57 C62 C61 120.3(12) . . ? C68 C63 C64 117.0(7) . . ? C68 C63 P3 119.0(6) . . ? C64 C63 P3 124.0(6) . . ? C63 C64 C65 122.0(9) . . ? C64 C65 C66 119.1(9) . . ? C67 C66 C65 119.4(9) . . ? C66 C67 C68 121.2(10) . . ? C63 C68 C67 121.3(9) . . ? C70 C69 C74 115.6(8) . . ? C70 C69 P4 123.1(7) . . ? C74 C69 P4 120.8(6) . . ? C69 C70 C71 122.1(9) . . ? C72 C71 C70 119.8(10) . . ? C71 C72 C73 120.8(10) . . ? C72 C73 C74 119.2(9) . . ? C69 C74 C73 122.6(8) . . ? C76 C75 C80 119.8(8) . . ? C76 C75 P4 122.2(6) . . ? C80 C75 P4 118.0(6) . . ? C75 C76 C77 119.8(9) . . ? C78 C77 C76 121.1(10) . . ? C77 C78 C79 119.0(10) . . ? C80 C79 C78 121.7(11) . . ? C75 C80 C79 118.5(9) . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 2.837 _refine_diff_density_min -2.067 _refine_diff_density_rms 0.124 data_PtCl2(DPCB-H) _database_code_depnum_ccdc_archive 'CCDC 765289' #TrackingRef 'PtCl2(DPCB-H).CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H74 Cl2 O P2 Pt' _chemical_formula_weight 1079.07 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2 1 / c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.008(9) _cell_length_b 14.477(4) _cell_length_c 19.693(6) _cell_angle_alpha 90.00 _cell_angle_beta 111.193(4) _cell_angle_gamma 90.00 _cell_volume 5053(3) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.418 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2216 _exptl_absorpt_coefficient_mu 2.983 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.3535 _exptl_absorpt_correction_T_max 0.8413 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ' CCD area detector ' _diffrn_measurement_method ' phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47646 _diffrn_reflns_av_R_equivalents 0.0587 _diffrn_reflns_av_sigmaI/netI 0.0590 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.17 _diffrn_reflns_theta_max 31.45 _reflns_number_total 14549 _reflns_number_gt 13621 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rigaku AFC10/Saturn 70 CCD' _computing_cell_refinement 'Rigaku AFC10/Saturn 70 CCD' _computing_data_reduction 'Rigaku AFC10/Saturn 70 CCD' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'ORTEP3 for windows' _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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14549 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0524 _refine_ls_R_factor_gt 0.0485 _refine_ls_wR_factor_ref 0.1499 _refine_ls_wR_factor_gt 0.1454 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.215540(7) 0.080571(8) 0.053351(7) 0.01424(6) Uani 1 1 d . . . Cl1 Cl 0.17056(5) 0.02546(6) 0.14116(5) 0.02202(18) Uani 1 1 d . . . Cl2 Cl 0.21625(6) 0.23027(6) 0.09675(5) 0.02299(19) Uani 1 1 d . . . P1 P 0.21449(5) -0.06172(6) 0.00789(5) 0.01506(17) Uani 1 1 d . . . P2 P 0.26372(5) 0.12479(6) -0.03012(5) 0.01564(17) Uani 1 1 d . . . C1 C 0.2453(2) -0.0585(2) -0.0614(2) 0.0169(6) Uani 1 1 d . . . C2 C 0.2722(2) 0.0329(2) -0.07779(19) 0.0151(6) Uani 1 1 d . . . C3 C 0.2950(2) -0.0138(2) -0.1336(2) 0.0172(6) Uani 1 1 d . . . C4 C 0.2637(2) -0.0977(3) -0.1214(2) 0.0183(7) Uani 1 1 d . . . C5 C 0.2430(2) -0.1863(2) -0.1580(2) 0.0180(7) Uani 1 1 d . . . C6 C 0.2179(3) -0.2574(2) -0.1240(2) 0.0252(8) Uani 1 1 d . . . H1 H 0.2218 -0.2508 -0.0753 0.030 Uiso 1 1 calc R . . C7 C 0.1873(3) -0.3380(3) -0.1622(2) 0.0326(10) Uani 1 1 d . . . H2 H 0.1692 -0.3848 -0.1397 0.039 Uiso 1 1 calc R . . C8 C 0.1836(3) -0.3486(3) -0.2329(3) 0.0308(9) Uani 1 1 d . . . H3 H 0.1636 -0.4033 -0.2583 0.037 Uiso 1 1 calc R . . C9 C 0.2090(2) -0.2797(3) -0.2669(2) 0.0261(8) Uani 1 1 d . . . H4 H 0.2062 -0.2876 -0.3152 0.031 Uiso 1 1 calc R . . C10 C 0.2385(2) -0.1991(3) -0.2299(2) 0.0223(7) Uani 1 1 d . . . H5 H 0.2558 -0.1525 -0.2533 0.027 Uiso 1 1 calc R . . C11 C 0.3378(2) 0.0181(2) -0.17611(19) 0.0168(6) Uani 1 1 d . . . C12 C 0.3821(2) -0.0449(2) -0.1988(2) 0.0193(7) Uani 1 1 d . . . H6 H 0.3832 -0.1076 -0.1862 0.023 Uiso 1 1 calc R . . C13 C 0.4238(2) -0.0141(3) -0.2394(2) 0.0215(7) Uani 1 1 d . . . H7 H 0.4536 -0.0561 -0.2535 0.026 Uiso 1 1 calc R . . C14 C 0.4218(3) 0.0782(3) -0.2593(3) 0.0267(9) Uani 1 1 d . . . H8 H 0.4495 0.0985 -0.2875 0.032 Uiso 1 1 calc R . . C15 C 0.3786(3) 0.1400(3) -0.2372(2) 0.0266(8) Uani 1 1 d . . . H9 H 0.3766 0.2023 -0.2511 0.032 Uiso 1 1 calc R . . C16 C 0.3384(2) 0.1109(2) -0.1949(2) 0.0207(7) Uani 1 1 d . . . H10 H 0.3111 0.1542 -0.1786 0.025 Uiso 1 1 calc R . . C17 C 0.20214(19) -0.1790(2) 0.03622(19) 0.0131(6) Uani 1 1 d . . . C18 C 0.13063(19) -0.2221(2) 0.00928(19) 0.0158(6) Uani 1 1 d . . . C19 C 0.1280(2) -0.3190(2) 0.0168(2) 0.0198(7) Uani 1 1 d . . . H11 H 0.0807 -0.3485 -0.0006 0.024 Uiso 1 1 calc R . . C20 C 0.1923(2) -0.3730(2) 0.0491(2) 0.0188(7) Uani 1 1 d . . . C21 C 0.2611(2) -0.3260(2) 0.0790(2) 0.0165(6) Uani 1 1 d . . . H12 H 0.3047 -0.3609 0.1032 0.020 Uiso 1 1 calc R . . C22 C 0.2687(2) -0.2301(2) 0.07494(19) 0.0147(6) Uani 1 1 d . . . C23 C 0.0522(2) -0.1779(2) -0.0272(2) 0.0209(7) Uani 1 1 d . . . C24 C 0.0092(3) -0.2248(3) -0.1006(3) 0.0398(12) Uani 1 1 d . . . H15 H 0.0366 -0.2161 -0.1332 0.060 Uiso 1 1 calc R . . H16 H -0.0406 -0.1975 -0.1220 0.060 Uiso 1 1 calc R . . H17 H 0.0044 -0.2903 -0.0929 0.060 Uiso 1 1 calc R . . C25 C 0.0503(3) -0.0745(3) -0.0415(3) 0.0293(10) Uani 1 1 d . . . H18 H 0.0772 -0.0612 -0.0739 0.044 Uiso 1 1 calc R . . H19 H 0.0742 -0.0420 0.0042 0.044 Uiso 1 1 calc R . . H20 H -0.0016 -0.0543 -0.0639 0.044 Uiso 1 1 calc R . . C26 C 0.0080(3) -0.1917(4) 0.0242(3) 0.0409(12) Uani 1 1 d . . . H21 H -0.0418 -0.1646 0.0024 0.061 Uiso 1 1 calc R . . H22 H 0.0348 -0.1620 0.0705 0.061 Uiso 1 1 calc R . . H23 H 0.0033 -0.2572 0.0320 0.061 Uiso 1 1 calc R . . C27 C 0.1901(2) -0.4781(2) 0.0538(2) 0.0225(8) Uani 1 1 d . . . C28 C 0.1105(3) -0.5175(3) 0.0149(3) 0.0409(12) Uani 1 1 d . . . H24 H 0.1121 -0.5843 0.0192 0.061 Uiso 1 1 calc R . . H25 H 0.0927 -0.5003 -0.0361 0.061 Uiso 1 1 calc R . . H26 H 0.0766 -0.4928 0.0372 0.061 Uiso 1 1 calc R . . C29 C 0.2172(3) -0.5075(3) 0.1338(2) 0.0269(8) Uani 1 1 d . . . H27 H 0.2160 -0.5743 0.1368 0.040 Uiso 1 1 calc R . . H28 H 0.1845 -0.4809 0.1566 0.040 Uiso 1 1 calc R . . H29 H 0.2685 -0.4858 0.1586 0.040 Uiso 1 1 calc R . . C30 C 0.2438(3) -0.5205(3) 0.0199(3) 0.0379(11) Uani 1 1 d . . . H30 H 0.2422 -0.5874 0.0229 0.057 Uiso 1 1 calc R . . H31 H 0.2948 -0.4991 0.0462 0.057 Uiso 1 1 calc R . . H32 H 0.2283 -0.5020 -0.0307 0.057 Uiso 1 1 calc R . . C31 C 0.3501(2) -0.1930(2) 0.1126(2) 0.0200(7) Uani 1 1 d . . . C32 C 0.3932(2) -0.2509(3) 0.1811(2) 0.0299(9) Uani 1 1 d . . . H33 H 0.3673 -0.2469 0.2154 0.045 Uiso 1 1 calc R . . H34 H 0.4441 -0.2272 0.2037 0.045 Uiso 1 1 calc R . . H35 H 0.3951 -0.3148 0.1672 0.045 Uiso 1 1 calc R . . C33 C 0.3931(2) -0.2014(4) 0.0606(3) 0.0338(10) Uani 1 1 d . . . H36 H 0.3898 -0.2644 0.0430 0.051 Uiso 1 1 calc R . . H37 H 0.4456 -0.1853 0.0861 0.051 Uiso 1 1 calc R . . H38 H 0.3712 -0.1598 0.0198 0.051 Uiso 1 1 calc R . . C34 C 0.3553(3) -0.0929(3) 0.1409(3) 0.0347(12) Uani 1 1 d . . . H39 H 0.3278 -0.0878 0.1738 0.052 Uiso 1 1 calc R . . H40 H 0.3334 -0.0512 0.1001 0.052 Uiso 1 1 calc R . . H41 H 0.4077 -0.0767 0.1666 0.052 Uiso 1 1 calc R . . C35 C 0.3007(2) 0.2299(2) -0.05450(18) 0.0147(6) Uani 1 1 d . . . C36 C 0.3789(2) 0.2500(2) -0.0208(2) 0.0165(6) Uani 1 1 d . . . C37 C 0.4089(2) 0.3193(2) -0.0521(2) 0.0184(7) Uani 1 1 d . . . H13 H 0.4605 0.3332 -0.0303 0.022 Uiso 1 1 calc R . . C38 C 0.3665(2) 0.3678(2) -0.1134(2) 0.0178(7) Uani 1 1 d . . . C39 C 0.2898(2) 0.3498(2) -0.1430(2) 0.0185(7) Uani 1 1 d . . . H14 H 0.2602 0.3838 -0.1841 0.022 Uiso 1 1 calc R . . C40 C 0.2542(2) 0.2834(2) -0.1148(2) 0.0158(6) Uani 1 1 d . . . C41 C 0.1676(2) 0.2726(2) -0.1556(2) 0.0193(7) Uani 1 1 d . . . C42 C 0.1524(2) 0.2000(3) -0.2166(2) 0.0261(8) Uani 1 1 d . . . H42 H 0.1792 0.2171 -0.2483 0.039 Uiso 1 1 calc R . . H43 H 0.0987 0.1972 -0.2446 0.039 Uiso 1 1 calc R . . H44 H 0.1698 0.1400 -0.1952 0.039 Uiso 1 1 calc R . . C43 C 0.1320(2) 0.3635(3) -0.1927(3) 0.0292(9) Uani 1 1 d . . . H45 H 0.1402 0.4113 -0.1562 0.044 Uiso 1 1 calc R . . H46 H 0.0782 0.3547 -0.2181 0.044 Uiso 1 1 calc R . . H47 H 0.1550 0.3817 -0.2273 0.044 Uiso 1 1 calc R . . C44 C 0.1251(2) 0.2466(3) -0.1051(2) 0.0252(8) Uani 1 1 d . . . H48 H 0.1349 0.2926 -0.0670 0.038 Uiso 1 1 calc R . . H49 H 0.1422 0.1867 -0.0834 0.038 Uiso 1 1 calc R . . H50 H 0.0714 0.2442 -0.1331 0.038 Uiso 1 1 calc R . . C45 C 0.4009(2) 0.4408(3) -0.1489(2) 0.0190(7) Uani 1 1 d . . . C46 C 0.4844(2) 0.4559(3) -0.1072(2) 0.0254(8) Uani 1 1 d . . . H51 H 0.5111 0.3980 -0.1039 0.038 Uiso 1 1 calc R . . H52 H 0.4918 0.4780 -0.0586 0.038 Uiso 1 1 calc R . . H53 H 0.5036 0.5012 -0.1324 0.038 Uiso 1 1 calc R . . C47 C 0.3917(3) 0.4068(3) -0.2261(3) 0.0297(9) Uani 1 1 d . . . H54 H 0.3386 0.3965 -0.2541 0.045 Uiso 1 1 calc R . . H55 H 0.4192 0.3494 -0.2224 0.045 Uiso 1 1 calc R . . H56 H 0.4113 0.4530 -0.2502 0.045 Uiso 1 1 calc R . . C48 C 0.3595(3) 0.5328(3) -0.1546(3) 0.0331(10) Uani 1 1 d . . . H57 H 0.3060 0.5237 -0.1812 0.050 Uiso 1 1 calc R . . H58 H 0.3790 0.5774 -0.1801 0.050 Uiso 1 1 calc R . . H59 H 0.3672 0.5556 -0.1061 0.050 Uiso 1 1 calc R . . C49 C 0.4356(2) 0.2002(2) 0.0471(2) 0.0195(7) Uani 1 1 d . . . C50 C 0.4047(2) 0.1877(3) 0.1084(2) 0.0267(8) Uani 1 1 d . . . H60 H 0.3904 0.2473 0.1218 0.040 Uiso 1 1 calc R . . H61 H 0.4433 0.1603 0.1504 0.040 Uiso 1 1 calc R . . H62 H 0.3609 0.1475 0.0919 0.040 Uiso 1 1 calc R . . C51 C 0.4585(2) 0.1062(3) 0.0247(2) 0.0267(8) Uani 1 1 d . . . H63 H 0.4780 0.1153 -0.0140 0.040 Uiso 1 1 calc R . . H64 H 0.4148 0.0660 0.0076 0.040 Uiso 1 1 calc R . . H65 H 0.4971 0.0781 0.0663 0.040 Uiso 1 1 calc R . . C52 C 0.5088(2) 0.2575(3) 0.0810(2) 0.0256(8) Uani 1 1 d . . . H66 H 0.5314 0.2678 0.0447 0.038 Uiso 1 1 calc R . . H67 H 0.5440 0.2241 0.1219 0.038 Uiso 1 1 calc R . . H68 H 0.4968 0.3165 0.0976 0.038 Uiso 1 1 calc R . . C53 C 1.0192(3) 0.0131(4) 0.7216(3) 0.0421(12) Uani 1 1 d . . . O1 O 0.9895(3) 0.0467(4) 0.6614(2) 0.0724(15) Uani 1 1 d . . . C55 C 1.0021(4) 0.0510(5) 0.7844(4) 0.0556(15) Uani 1 1 d . . . H69 H 0.9661 0.1011 0.7677 0.083 Uiso 1 1 calc R . . H70 H 1.0482 0.0739 0.8210 0.083 Uiso 1 1 calc R . . H71 H 0.9810 0.0026 0.8052 0.083 Uiso 1 1 calc R . . C56 C 1.0738(4) -0.0650(5) 0.7365(5) 0.067(2) Uani 1 1 d . . . H72 H 1.0802 -0.0832 0.6917 0.100 Uiso 1 1 calc R . . H73 H 1.0547 -0.1170 0.7557 0.100 Uiso 1 1 calc R . . H74 H 1.1220 -0.0458 0.7718 0.100 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02189(9) 0.00972(8) 0.01426(10) 0.00028(4) 0.01030(7) 0.00024(4) Cl1 0.0326(5) 0.0196(4) 0.0203(4) 0.0027(3) 0.0173(4) 0.0000(3) Cl2 0.0360(5) 0.0128(3) 0.0257(5) -0.0035(3) 0.0179(4) -0.0005(3) P1 0.0233(4) 0.0101(3) 0.0150(4) 0.0005(3) 0.0107(4) -0.0001(3) P2 0.0244(4) 0.0104(3) 0.0158(5) 0.0003(3) 0.0116(4) -0.0011(3) C1 0.0252(17) 0.0117(13) 0.0148(17) 0.0007(12) 0.0084(14) 0.0007(12) C2 0.0255(16) 0.0097(12) 0.0110(16) 0.0003(11) 0.0077(13) -0.0008(11) C3 0.0221(16) 0.0129(14) 0.0184(18) -0.0001(12) 0.0094(14) 0.0027(11) C4 0.0256(18) 0.0161(14) 0.0148(18) 0.0002(13) 0.0091(14) 0.0009(13) C5 0.0228(16) 0.0139(14) 0.0200(18) -0.0008(12) 0.0109(14) 0.0008(12) C6 0.046(2) 0.0167(16) 0.022(2) -0.0031(13) 0.0228(18) -0.0024(15) C7 0.058(3) 0.0154(16) 0.032(2) -0.0060(15) 0.026(2) -0.0124(17) C8 0.040(2) 0.0209(18) 0.036(2) -0.0110(16) 0.019(2) -0.0070(16) C9 0.034(2) 0.0285(19) 0.020(2) -0.0073(15) 0.0140(17) -0.0005(16) C10 0.0305(19) 0.0223(17) 0.0175(19) -0.0022(13) 0.0127(15) -0.0030(14) C11 0.0207(16) 0.0177(15) 0.0120(16) 0.0022(12) 0.0058(13) 0.0013(12) C12 0.0210(16) 0.0165(15) 0.0213(19) 0.0007(12) 0.0088(14) 0.0001(12) C13 0.0210(17) 0.0207(16) 0.027(2) -0.0058(14) 0.0131(15) -0.0008(13) C14 0.029(2) 0.031(2) 0.026(2) -0.0021(14) 0.0172(19) -0.0070(14) C15 0.043(2) 0.0173(16) 0.028(2) 0.0001(14) 0.0219(19) -0.0048(15) C16 0.0319(19) 0.0146(15) 0.023(2) -0.0007(13) 0.0183(16) 0.0001(13) C17 0.0201(15) 0.0094(13) 0.0125(15) -0.0006(11) 0.0091(12) 0.0001(10) C18 0.0185(15) 0.0179(15) 0.0130(16) -0.0012(12) 0.0082(13) 0.0018(11) C19 0.0233(17) 0.0157(15) 0.0199(18) 0.0022(12) 0.0069(14) -0.0012(12) C20 0.0275(18) 0.0104(14) 0.0171(18) -0.0016(11) 0.0063(14) -0.0039(12) C21 0.0208(16) 0.0103(13) 0.0191(17) 0.0007(11) 0.0082(13) -0.0005(11) C22 0.0237(16) 0.0119(13) 0.0118(16) -0.0009(11) 0.0103(13) -0.0021(11) C23 0.0190(16) 0.0181(15) 0.0233(19) 0.0014(13) 0.0048(14) -0.0003(12) C24 0.040(2) 0.032(2) 0.035(3) -0.0067(19) -0.002(2) 0.0087(18) C25 0.023(2) 0.0191(18) 0.043(3) 0.0045(15) 0.008(2) 0.0063(13) C26 0.027(2) 0.053(3) 0.047(3) 0.015(2) 0.019(2) 0.008(2) C27 0.034(2) 0.0076(14) 0.023(2) -0.0008(12) 0.0071(16) -0.0020(13) C28 0.038(2) 0.0168(18) 0.049(3) -0.0020(18) -0.007(2) -0.0093(16) C29 0.040(2) 0.0164(16) 0.020(2) 0.0018(13) 0.0067(17) -0.0048(15) C30 0.063(3) 0.0143(17) 0.045(3) -0.0038(17) 0.029(3) 0.0007(18) C31 0.0215(16) 0.0141(14) 0.025(2) 0.0018(13) 0.0095(15) -0.0010(12) C32 0.0236(18) 0.035(2) 0.026(2) 0.0093(17) 0.0031(16) -0.0028(15) C33 0.026(2) 0.052(3) 0.031(2) 0.003(2) 0.0192(18) -0.0018(19) C34 0.025(2) 0.0168(16) 0.048(3) -0.0081(17) -0.003(2) -0.0005(14) C35 0.0242(15) 0.0096(13) 0.0137(17) -0.0004(10) 0.0111(13) -0.0014(11) C36 0.0225(16) 0.0135(13) 0.0163(17) 0.0006(11) 0.0104(13) 0.0010(11) C37 0.0188(15) 0.0183(15) 0.0196(18) 0.0004(12) 0.0088(13) -0.0002(12) C38 0.0248(17) 0.0141(14) 0.0158(17) 0.0000(12) 0.0091(14) -0.0020(12) C39 0.0209(16) 0.0172(15) 0.0184(18) 0.0053(12) 0.0085(13) 0.0013(12) C40 0.0209(16) 0.0124(13) 0.0162(17) -0.0011(11) 0.0091(13) 0.0001(11) C41 0.0208(16) 0.0192(15) 0.0207(19) 0.0038(13) 0.0109(14) -0.0018(12) C42 0.0234(18) 0.031(2) 0.024(2) -0.0038(15) 0.0080(16) -0.0021(15) C43 0.0212(18) 0.0260(19) 0.039(2) 0.0125(17) 0.0089(17) 0.0044(14) C44 0.0202(17) 0.033(2) 0.027(2) -0.0012(15) 0.0127(15) -0.0024(14) C45 0.0219(16) 0.0169(14) 0.0205(19) 0.0039(13) 0.0104(14) -0.0024(13) C46 0.0261(18) 0.0232(18) 0.029(2) 0.0023(15) 0.0118(16) -0.0056(14) C47 0.042(3) 0.0283(19) 0.022(2) 0.0043(15) 0.0149(19) -0.0087(17) C48 0.040(2) 0.0174(17) 0.052(3) 0.0075(17) 0.028(2) 0.0015(16) C49 0.0272(18) 0.0159(15) 0.0152(17) 0.0009(12) 0.0074(14) 0.0000(12) C50 0.032(2) 0.035(2) 0.0130(18) 0.0061(15) 0.0086(16) -0.0021(16) C51 0.030(2) 0.0207(17) 0.028(2) -0.0015(15) 0.0091(17) 0.0046(15) C52 0.0274(19) 0.0258(18) 0.022(2) 0.0035(14) 0.0066(16) -0.0014(14) C53 0.033(2) 0.044(3) 0.042(3) 0.011(2) 0.003(2) -0.009(2) O1 0.090(4) 0.063(3) 0.041(3) 0.017(2) -0.005(2) -0.017(3) C55 0.050(3) 0.058(4) 0.057(4) -0.003(3) 0.017(3) -0.020(3) C56 0.045(4) 0.056(4) 0.100(6) 0.015(4) 0.028(4) -0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.2433(10) . ? Pt1 P2 2.2447(11) . ? Pt1 Cl2 2.3279(10) . ? Pt1 Cl1 2.3295(10) . ? P1 C1 1.669(4) . ? P1 C17 1.829(3) . ? P2 C2 1.670(3) . ? P2 C35 1.813(3) . ? C1 C4 1.463(5) . ? C1 C2 1.495(5) . ? C2 C3 1.481(5) . ? C3 C4 1.410(5) . ? C3 C11 1.440(5) . ? C4 C5 1.454(5) . ? C5 C10 1.401(5) . ? C5 C6 1.402(5) . ? C6 C7 1.396(5) . ? C6 H1 0.9400 . ? C7 C8 1.378(6) . ? C7 H2 0.9400 . ? C8 C9 1.383(6) . ? C8 H3 0.9400 . ? C9 C10 1.382(5) . ? C9 H4 0.9400 . ? C10 H5 0.9400 . ? C11 C16 1.395(5) . ? C11 C12 1.417(5) . ? C12 C13 1.387(5) . ? C12 H6 0.9400 . ? C13 C14 1.390(5) . ? C13 H7 0.9400 . ? C14 C15 1.387(6) . ? C14 H8 0.9400 . ? C15 C16 1.385(5) . ? C15 H9 0.9400 . ? C16 H10 0.9400 . ? C17 C18 1.413(5) . ? C17 C22 1.425(5) . ? C18 C19 1.415(5) . ? C18 C23 1.540(5) . ? C19 C20 1.395(5) . ? C19 H11 0.9400 . ? C20 C21 1.401(5) . ? C20 C27 1.526(5) . ? C21 C22 1.401(4) . ? C21 H12 0.9400 . ? C22 C31 1.552(5) . ? C23 C25 1.521(5) . ? C23 C24 1.537(6) . ? C23 C26 1.546(6) . ? C24 H15 0.9700 . ? C24 H16 0.9700 . ? C24 H17 0.9700 . ? C25 H18 0.9700 . ? C25 H19 0.9700 . ? C25 H20 0.9700 . ? C26 H21 0.9700 . ? C26 H22 0.9700 . ? C26 H23 0.9700 . ? C27 C29 1.530(6) . ? C27 C30 1.536(6) . ? C27 C28 1.537(6) . ? C28 H24 0.9700 . ? C28 H25 0.9700 . ? C28 H26 0.9700 . ? C29 H27 0.9700 . ? C29 H28 0.9700 . ? C29 H29 0.9700 . ? C30 H30 0.9700 . ? C30 H31 0.9700 . ? C30 H32 0.9700 . ? C31 C33 1.528(6) . ? C31 C34 1.543(5) . ? C31 C32 1.547(5) . ? C32 H33 0.9700 . ? C32 H34 0.9700 . ? C32 H35 0.9700 . ? C33 H36 0.9700 . ? C33 H37 0.9700 . ? C33 H38 0.9700 . ? C34 H39 0.9700 . ? C34 H40 0.9700 . ? C34 H41 0.9700 . ? C35 C36 1.422(5) . ? C35 C40 1.426(5) . ? C36 C37 1.402(5) . ? C36 C49 1.558(5) . ? C37 C38 1.377(5) . ? C37 H13 0.9400 . ? C38 C39 1.384(5) . ? C38 C45 1.539(5) . ? C39 C40 1.401(5) . ? C39 H14 0.9400 . ? C40 C41 1.557(5) . ? C41 C44 1.537(5) . ? C41 C43 1.538(5) . ? C41 C42 1.543(6) . ? C42 H42 0.9700 . ? C42 H43 0.9700 . ? C42 H44 0.9700 . ? C43 H45 0.9700 . ? C43 H46 0.9700 . ? C43 H47 0.9700 . ? C44 H48 0.9700 . ? C44 H49 0.9700 . ? C44 H50 0.9700 . ? C45 C46 1.515(5) . ? C45 C48 1.530(5) . ? C45 C47 1.546(6) . ? C46 H51 0.9700 . ? C46 H52 0.9700 . ? C46 H53 0.9700 . ? C47 H54 0.9700 . ? C47 H55 0.9700 . ? C47 H56 0.9700 . ? C48 H57 0.9700 . ? C48 H58 0.9700 . ? C48 H59 0.9700 . ? C49 C50 1.534(5) . ? C49 C51 1.541(5) . ? C49 C52 1.549(5) . ? C50 H60 0.9700 . ? C50 H61 0.9700 . ? C50 H62 0.9700 . ? C51 H63 0.9700 . ? C51 H64 0.9700 . ? C51 H65 0.9700 . ? C52 H66 0.9700 . ? C52 H67 0.9700 . ? C52 H68 0.9700 . ? C53 O1 1.215(6) . ? C53 C56 1.490(8) . ? C53 C55 1.493(9) . ? C55 H69 0.9700 . ? C55 H70 0.9700 . ? C55 H71 0.9700 . ? C56 H72 0.9700 . ? C56 H73 0.9700 . ? C56 H74 0.9700 . ? 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 P1 Pt1 P2 85.23(3) . . ? P1 Pt1 Cl2 178.08(3) . . ? P2 Pt1 Cl2 93.07(3) . . ? P1 Pt1 Cl1 91.66(4) . . ? P2 Pt1 Cl1 176.04(3) . . ? Cl2 Pt1 Cl1 90.07(4) . . ? C1 P1 C17 113.39(16) . . ? C1 P1 Pt1 110.22(12) . . ? C17 P1 Pt1 135.61(11) . . ? C2 P2 C35 113.25(17) . . ? C2 P2 Pt1 109.43(13) . . ? C35 P2 Pt1 137.16(12) . . ? C4 C1 C2 88.2(3) . . ? C4 C1 P1 155.1(3) . . ? C2 C1 P1 116.7(3) . . ? C3 C2 C1 88.3(3) . . ? C3 C2 P2 153.4(3) . . ? C1 C2 P2 118.2(3) . . ? C4 C3 C11 137.5(3) . . ? C4 C3 C2 90.7(3) . . ? C11 C3 C2 131.6(3) . . ? C3 C4 C5 137.0(4) . . ? C3 C4 C1 92.4(3) . . ? C5 C4 C1 129.9(3) . . ? C10 C5 C6 118.6(3) . . ? C10 C5 C4 121.6(3) . . ? C6 C5 C4 119.3(3) . . ? C7 C6 C5 120.3(4) . . ? C7 C6 H1 119.9 . . ? C5 C6 H1 119.9 . . ? C8 C7 C6 119.8(4) . . ? C8 C7 H2 120.1 . . ? C6 C7 H2 120.1 . . ? C7 C8 C9 120.6(4) . . ? C7 C8 H3 119.7 . . ? C9 C8 H3 119.7 . . ? C10 C9 C8 120.1(4) . . ? C10 C9 H4 120.0 . . ? C8 C9 H4 120.0 . . ? C9 C10 C5 120.6(4) . . ? C9 C10 H5 119.7 . . ? C5 C10 H5 119.7 . . ? C16 C11 C12 118.3(3) . . ? C16 C11 C3 121.5(3) . . ? C12 C11 C3 120.1(3) . . ? C13 C12 C11 120.2(3) . . ? C13 C12 H6 119.9 . . ? C11 C12 H6 119.9 . . ? C12 C13 C14 120.6(4) . . ? C12 C13 H7 119.7 . . ? C14 C13 H7 119.7 . . ? C15 C14 C13 119.4(4) . . ? C15 C14 H8 120.3 . . ? C13 C14 H8 120.3 . . ? C16 C15 C14 120.8(4) . . ? C16 C15 H9 119.6 . . ? C14 C15 H9 119.6 . . ? C15 C16 C11 120.7(3) . . ? C15 C16 H10 119.6 . . ? C11 C16 H10 119.6 . . ? C18 C17 C22 121.3(3) . . ? C18 C17 P1 120.5(3) . . ? C22 C17 P1 117.3(2) . . ? C17 C18 C19 117.6(3) . . ? C17 C18 C23 129.0(3) . . ? C19 C18 C23 113.3(3) . . ? C20 C19 C18 123.0(3) . . ? C20 C19 H11 118.5 . . ? C18 C19 H11 118.5 . . ? C19 C20 C21 116.8(3) . . ? C19 C20 C27 123.1(3) . . ? C21 C20 C27 120.0(3) . . ? C20 C21 C22 123.8(3) . . ? C20 C21 H12 118.1 . . ? C22 C21 H12 118.1 . . ? C21 C22 C17 117.1(3) . . ? C21 C22 C31 114.9(3) . . ? C17 C22 C31 128.0(3) . . ? C25 C23 C24 107.0(4) . . ? C25 C23 C18 116.7(3) . . ? C24 C23 C18 110.6(3) . . ? C25 C23 C26 105.4(4) . . ? C24 C23 C26 109.1(4) . . ? C18 C23 C26 107.7(3) . . ? C23 C24 H15 109.5 . . ? C23 C24 H16 109.5 . . ? H15 C24 H16 109.5 . . ? C23 C24 H17 109.5 . . ? H15 C24 H17 109.5 . . ? H16 C24 H17 109.5 . . ? C23 C25 H18 109.5 . . ? C23 C25 H19 109.5 . . ? H18 C25 H19 109.5 . . ? C23 C25 H20 109.5 . . ? H18 C25 H20 109.5 . . ? H19 C25 H20 109.5 . . ? C23 C26 H21 109.5 . . ? C23 C26 H22 109.5 . . ? H21 C26 H22 109.5 . . ? C23 C26 H23 109.5 . . ? H21 C26 H23 109.5 . . ? H22 C26 H23 109.5 . . ? C20 C27 C29 109.5(3) . . ? C20 C27 C30 109.6(3) . . ? C29 C27 C30 107.8(4) . . ? C20 C27 C28 112.6(3) . . ? C29 C27 C28 108.3(4) . . ? C30 C27 C28 108.9(4) . . ? C27 C28 H24 109.5 . . ? C27 C28 H25 109.5 . . ? H24 C28 H25 109.5 . . ? C27 C28 H26 109.5 . . ? H24 C28 H26 109.5 . . ? H25 C28 H26 109.5 . . ? C27 C29 H27 109.5 . . ? C27 C29 H28 109.5 . . ? H27 C29 H28 109.5 . . ? C27 C29 H29 109.5 . . ? H27 C29 H29 109.5 . . ? H28 C29 H29 109.5 . . ? C27 C30 H30 109.5 . . ? C27 C30 H31 109.5 . . ? H30 C30 H31 109.5 . . ? C27 C30 H32 109.5 . . ? H30 C30 H32 109.5 . . ? H31 C30 H32 109.5 . . ? C33 C31 C34 109.7(4) . . ? C33 C31 C32 107.4(3) . . ? C34 C31 C32 104.5(4) . . ? C33 C31 C22 109.6(3) . . ? C34 C31 C22 114.8(3) . . ? C32 C31 C22 110.6(3) . . ? C31 C32 H33 109.5 . . ? C31 C32 H34 109.5 . . ? H33 C32 H34 109.5 . . ? C31 C32 H35 109.5 . . ? H33 C32 H35 109.5 . . ? H34 C32 H35 109.5 . . ? C31 C33 H36 109.5 . . ? C31 C33 H37 109.5 . . ? H36 C33 H37 109.5 . . ? C31 C33 H38 109.5 . . ? H36 C33 H38 109.5 . . ? H37 C33 H38 109.5 . . ? C31 C34 H39 109.5 . . ? C31 C34 H40 109.5 . . ? H39 C34 H40 109.5 . . ? C31 C34 H41 109.5 . . ? H39 C34 H41 109.5 . . ? H40 C34 H41 109.5 . . ? C36 C35 C40 120.5(3) . . ? C36 C35 P2 119.2(3) . . ? C40 C35 P2 119.6(3) . . ? C37 C36 C35 117.6(3) . . ? C37 C36 C49 116.4(3) . . ? C35 C36 C49 126.0(3) . . ? C38 C37 C36 123.3(3) . . ? C38 C37 H13 118.4 . . ? C36 C37 H13 118.4 . . ? C37 C38 C39 117.8(3) . . ? C37 C38 C45 122.6(3) . . ? C39 C38 C45 119.6(3) . . ? C38 C39 C40 123.2(3) . . ? C38 C39 H14 118.4 . . ? C40 C39 H14 118.4 . . ? C39 C40 C35 117.4(3) . . ? C39 C40 C41 115.9(3) . . ? C35 C40 C41 126.7(3) . . ? C44 C41 C43 105.8(3) . . ? C44 C41 C42 110.0(3) . . ? C43 C41 C42 106.6(3) . . ? C44 C41 C40 113.3(3) . . ? C43 C41 C40 111.2(3) . . ? C42 C41 C40 109.6(3) . . ? C41 C42 H42 109.5 . . ? C41 C42 H43 109.5 . . ? H42 C42 H43 109.5 . . ? C41 C42 H44 109.5 . . ? H42 C42 H44 109.5 . . ? H43 C42 H44 109.5 . . ? C41 C43 H45 109.5 . . ? C41 C43 H46 109.5 . . ? H45 C43 H46 109.5 . . ? C41 C43 H47 109.5 . . ? H45 C43 H47 109.5 . . ? H46 C43 H47 109.5 . . ? C41 C44 H48 109.5 . . ? C41 C44 H49 109.5 . . ? H48 C44 H49 109.5 . . ? C41 C44 H50 109.5 . . ? H48 C44 H50 109.5 . . ? H49 C44 H50 109.5 . . ? C46 C45 C48 109.0(3) . . ? C46 C45 C38 112.7(3) . . ? C48 C45 C38 109.8(3) . . ? C46 C45 C47 107.7(3) . . ? C48 C45 C47 109.4(3) . . ? C38 C45 C47 108.1(3) . . ? C45 C46 H51 109.5 . . ? C45 C46 H52 109.5 . . ? H51 C46 H52 109.5 . . ? C45 C46 H53 109.5 . . ? H51 C46 H53 109.5 . . ? H52 C46 H53 109.5 . . ? C45 C47 H54 109.5 . . ? C45 C47 H55 109.5 . . ? H54 C47 H55 109.5 . . ? C45 C47 H56 109.5 . . ? H54 C47 H56 109.5 . . ? H55 C47 H56 109.5 . . ? C45 C48 H57 109.5 . . ? C45 C48 H58 109.5 . . ? H57 C48 H58 109.5 . . ? C45 C48 H59 109.5 . . ? H57 C48 H59 109.5 . . ? H58 C48 H59 109.5 . . ? C50 C49 C51 110.5(3) . . ? C50 C49 C52 105.3(3) . . ? C51 C49 C52 107.1(3) . . ? C50 C49 C36 112.8(3) . . ? C51 C49 C36 110.1(3) . . ? C52 C49 C36 110.9(3) . . ? C49 C50 H60 109.5 . . ? C49 C50 H61 109.5 . . ? H60 C50 H61 109.5 . . ? C49 C50 H62 109.5 . . ? H60 C50 H62 109.5 . . ? H61 C50 H62 109.5 . . ? C49 C51 H63 109.5 . . ? C49 C51 H64 109.5 . . ? H63 C51 H64 109.5 . . ? C49 C51 H65 109.5 . . ? H63 C51 H65 109.5 . . ? H64 C51 H65 109.5 . . ? C49 C52 H66 109.5 . . ? C49 C52 H67 109.5 . . ? H66 C52 H67 109.5 . . ? C49 C52 H68 109.5 . . ? H66 C52 H68 109.5 . . ? H67 C52 H68 109.5 . . ? O1 C53 C56 122.8(7) . . ? O1 C53 C55 119.8(6) . . ? C56 C53 C55 117.4(6) . . ? C53 C55 H69 109.5 . . ? C53 C55 H70 109.5 . . ? H69 C55 H70 109.5 . . ? C53 C55 H71 109.5 . . ? H69 C55 H71 109.5 . . ? H70 C55 H71 109.5 . . ? C53 C56 H72 109.5 . . ? C53 C56 H73 109.5 . . ? H72 C56 H73 109.5 . . ? C53 C56 H74 109.5 . . ? H72 C56 H74 109.5 . . ? H73 C56 H74 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 P2 Pt1 P1 C1 -1.91(14) . . . . ? Cl2 Pt1 P1 C1 25.5(11) . . . . ? Cl1 Pt1 P1 C1 -179.46(14) . . . . ? P2 Pt1 P1 C17 166.87(17) . . . . ? Cl2 Pt1 P1 C17 -165.8(10) . . . . ? Cl1 Pt1 P1 C17 -10.68(17) . . . . ? P1 Pt1 P2 C2 -0.11(14) . . . . ? Cl2 Pt1 P2 C2 -179.23(14) . . . . ? Cl1 Pt1 P2 C2 38.1(5) . . . . ? P1 Pt1 P2 C35 -174.95(18) . . . . ? Cl2 Pt1 P2 C35 5.93(18) . . . . ? Cl1 Pt1 P2 C35 -136.7(5) . . . . ? C17 P1 C1 C4 11.3(8) . . . . ? Pt1 P1 C1 C4 -177.2(7) . . . . ? C17 P1 C1 C2 -167.5(3) . . . . ? Pt1 P1 C1 C2 3.9(3) . . . . ? C4 C1 C2 C3 -4.3(3) . . . . ? P1 C1 C2 C3 175.2(3) . . . . ? C4 C1 C2 P2 176.2(3) . . . . ? P1 C1 C2 P2 -4.3(4) . . . . ? C35 P2 C2 C3 -0.3(7) . . . . ? Pt1 P2 C2 C3 -176.5(6) . . . . ? C35 P2 C2 C1 178.7(3) . . . . ? Pt1 P2 C2 C1 2.5(3) . . . . ? C1 C2 C3 C4 4.4(3) . . . . ? P2 C2 C3 C4 -176.4(6) . . . . ? C1 C2 C3 C11 -171.1(4) . . . . ? P2 C2 C3 C11 8.1(9) . . . . ? C11 C3 C4 C5 -19.3(8) . . . . ? C2 C3 C4 C5 165.7(5) . . . . ? C11 C3 C4 C1 170.5(4) . . . . ? C2 C3 C4 C1 -4.5(3) . . . . ? C2 C1 C4 C3 4.5(3) . . . . ? P1 C1 C4 C3 -174.5(6) . . . . ? C2 C1 C4 C5 -166.8(4) . . . . ? P1 C1 C4 C5 14.2(10) . . . . ? C3 C4 C5 C10 -13.2(7) . . . . ? C1 C4 C5 C10 154.0(4) . . . . ? C3 C4 C5 C6 174.8(4) . . . . ? C1 C4 C5 C6 -17.9(6) . . . . ? C10 C5 C6 C7 -1.8(6) . . . . ? C4 C5 C6 C7 170.4(4) . . . . ? C5 C6 C7 C8 1.8(7) . . . . ? C6 C7 C8 C9 -0.9(7) . . . . ? C7 C8 C9 C10 0.0(7) . . . . ? C8 C9 C10 C5 0.0(6) . . . . ? C6 C5 C10 C9 0.9(6) . . . . ? C4 C5 C10 C9 -171.1(4) . . . . ? C4 C3 C11 C16 157.7(4) . . . . ? C2 C3 C11 C16 -28.9(6) . . . . ? C4 C3 C11 C12 -23.5(7) . . . . ? C2 C3 C11 C12 149.8(4) . . . . ? C16 C11 C12 C13 -0.8(5) . . . . ? C3 C11 C12 C13 -179.6(3) . . . . ? C11 C12 C13 C14 -1.0(6) . . . . ? C12 C13 C14 C15 1.0(7) . . . . ? C13 C14 C15 C16 0.8(7) . . . . ? C14 C15 C16 C11 -2.7(7) . . . . ? C12 C11 C16 C15 2.7(6) . . . . ? C3 C11 C16 C15 -178.6(4) . . . . ? C1 P1 C17 C18 -95.7(3) . . . . ? Pt1 P1 C17 C18 95.8(3) . . . . ? C1 P1 C17 C22 73.2(3) . . . . ? Pt1 P1 C17 C22 -95.3(3) . . . . ? C22 C17 C18 C19 -5.0(5) . . . . ? P1 C17 C18 C19 163.4(3) . . . . ? C22 C17 C18 C23 173.9(4) . . . . ? P1 C17 C18 C23 -17.7(5) . . . . ? C17 C18 C19 C20 -0.3(6) . . . . ? C23 C18 C19 C20 -179.4(4) . . . . ? C18 C19 C20 C21 4.3(6) . . . . ? C18 C19 C20 C27 -176.7(3) . . . . ? C19 C20 C21 C22 -3.2(6) . . . . ? C27 C20 C21 C22 177.8(3) . . . . ? C20 C21 C22 C17 -1.8(5) . . . . ? C20 C21 C22 C31 179.4(3) . . . . ? C18 C17 C22 C21 6.0(5) . . . . ? P1 C17 C22 C21 -162.8(3) . . . . ? C18 C17 C22 C31 -175.3(3) . . . . ? P1 C17 C22 C31 15.9(5) . . . . ? C17 C18 C23 C25 4.5(6) . . . . ? C19 C18 C23 C25 -176.5(4) . . . . ? C17 C18 C23 C24 127.1(4) . . . . ? C19 C18 C23 C24 -53.9(5) . . . . ? C17 C18 C23 C26 -113.7(4) . . . . ? C19 C18 C23 C26 65.3(4) . . . . ? C19 C20 C27 C29 -116.8(4) . . . . ? C21 C20 C27 C29 62.2(5) . . . . ? C19 C20 C27 C30 125.2(4) . . . . ? C21 C20 C27 C30 -55.9(5) . . . . ? C19 C20 C27 C28 3.8(5) . . . . ? C21 C20 C27 C28 -177.3(4) . . . . ? C21 C22 C31 C33 83.9(4) . . . . ? C17 C22 C31 C33 -94.9(4) . . . . ? C21 C22 C31 C34 -152.1(4) . . . . ? C17 C22 C31 C34 29.1(6) . . . . ? C21 C22 C31 C32 -34.3(4) . . . . ? C17 C22 C31 C32 147.0(4) . . . . ? C2 P2 C35 C36 -85.4(3) . . . . ? Pt1 P2 C35 C36 89.3(3) . . . . ? C2 P2 C35 C40 84.7(3) . . . . ? Pt1 P2 C35 C40 -100.6(3) . . . . ? C40 C35 C36 C37 -4.4(5) . . . . ? P2 C35 C36 C37 165.6(3) . . . . ? C40 C35 C36 C49 177.5(3) . . . . ? P2 C35 C36 C49 -12.5(5) . . . . ? C35 C36 C37 C38 -0.1(5) . . . . ? C49 C36 C37 C38 178.2(3) . . . . ? C36 C37 C38 C39 3.1(5) . . . . ? C36 C37 C38 C45 -177.5(3) . . . . ? C37 C38 C39 C40 -1.6(6) . . . . ? C45 C38 C39 C40 178.9(3) . . . . ? C38 C39 C40 C35 -2.6(5) . . . . ? C38 C39 C40 C41 -179.8(3) . . . . ? C36 C35 C40 C39 5.7(5) . . . . ? P2 C35 C40 C39 -164.3(3) . . . . ? C36 C35 C40 C41 -177.5(3) . . . . ? P2 C35 C40 C41 12.5(5) . . . . ? C39 C40 C41 C44 -147.1(3) . . . . ? C35 C40 C41 C44 36.0(5) . . . . ? C39 C40 C41 C43 -28.1(5) . . . . ? C35 C40 C41 C43 155.1(4) . . . . ? C39 C40 C41 C42 89.6(4) . . . . ? C35 C40 C41 C42 -87.3(4) . . . . ? C37 C38 C45 C46 -2.8(5) . . . . ? C39 C38 C45 C46 176.7(3) . . . . ? C37 C38 C45 C48 -124.5(4) . . . . ? C39 C38 C45 C48 55.0(5) . . . . ? C37 C38 C45 C47 116.2(4) . . . . ? C39 C38 C45 C47 -64.4(5) . . . . ? C37 C36 C49 C50 135.8(3) . . . . ? C35 C36 C49 C50 -46.1(5) . . . . ? C37 C36 C49 C51 -100.3(4) . . . . ? C35 C36 C49 C51 77.8(4) . . . . ? C37 C36 C49 C52 18.0(4) . . . . ? C35 C36 C49 C52 -163.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.869 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 2.534 _refine_diff_density_min -3.558 _refine_diff_density_rms 0.162