# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Akihiko Ishii' _publ_contact_author_email ishiiaki@chem.saitama-u.ac.jp loop_ _publ_author_name 'Akihiko Ishii' 'Yuki Yamaguchi' 'Norio Nakata' data_naka147 _database_code_depnum_ccdc_archive 'CCDC 773881' #TrackingRef '963_web_deposit_cif_file_0_AkihikoIshii_1271816067.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; selenaplatinacycle ; _chemical_name_common (PPh3)2PtSeDbb_CH2Cl2 _chemical_melting_point ? _chemical_formula_moiety 'C52 H42 P2 Pt Se, C H2 Cl2' _chemical_formula_sum 'C53 H44 Cl2 P2 Pt Se' _chemical_formula_weight 1087.77 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5381(8) _cell_length_b 12.8984(10) _cell_length_c 17.2005(14) _cell_angle_alpha 84.159(2) _cell_angle_beta 80.716(2) _cell_angle_gamma 78.702(2) _cell_volume 2256.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 0.342 _cell_measurement_theta_max 0.523 _exptl_crystal_description prism _exptl_crystal_colour paleyellow _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.601 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1076 _exptl_absorpt_coefficient_mu 4.141 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.3419 _exptl_absorpt_correction_T_max 0.5227 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 13165 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_sigmaI/netI 0.0518 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 25.50 _reflns_number_total 8294 _reflns_number_gt 7223 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP _computing_publication_material CIFTAB _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^)+(0.0446P)^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 8294 _refine_ls_number_parameters 532 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0417 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0801 _refine_ls_wR_factor_gt 0.0773 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.014 _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 0.223927(17) 0.275136(13) 0.233301(9) 0.01598(6) Uani 1 1 d . . . Se1 Se 0.24210(5) 0.43785(4) 0.14887(3) 0.02846(13) Uani 1 1 d . . . C1 C 0.1604(5) 0.4961(4) 0.2503(2) 0.0211(10) Uani 1 1 d . . . C2 C 0.0960(5) 0.4014(3) 0.2902(3) 0.0236(11) Uani 1 1 d . . . H1 H 0.0148 0.4092 0.2653 0.028 Uiso 1 1 calc R . . C3 C 0.0440(5) 0.4197(3) 0.3769(3) 0.0235(10) Uani 1 1 d . . . H2 H 0.0983 0.3699 0.4114 0.028 Uiso 1 1 calc R . . H3 H -0.0471 0.4073 0.3896 0.028 Uiso 1 1 calc R . . C4 C 0.2557(5) 0.5147(3) 0.3023(3) 0.0227(10) Uani 1 1 d . . . C5 C 0.3897(5) 0.5036(4) 0.2848(3) 0.0308(12) Uani 1 1 d . . . H4 H 0.4333 0.4815 0.2348 0.037 Uiso 1 1 calc R . . C6 C 0.4605(6) 0.5251(4) 0.3409(4) 0.0434(15) Uani 1 1 d . . . H5 H 0.5526 0.5196 0.3283 0.052 Uiso 1 1 calc R . . C7 C 0.3996(6) 0.5542(4) 0.4145(4) 0.0452(16) Uani 1 1 d . . . H6 H 0.4492 0.5700 0.4517 0.054 Uiso 1 1 calc R . . C8 C 0.2655(6) 0.5603(4) 0.4342(3) 0.0354(13) Uani 1 1 d . . . H7 H 0.2235 0.5778 0.4855 0.042 Uiso 1 1 calc R . . C9 C 0.1928(5) 0.5406(3) 0.3782(3) 0.0240(11) Uani 1 1 d . . . C10 C 0.0524(5) 0.5911(3) 0.2506(3) 0.0232(10) Uani 1 1 d . . . C11 C 0.0052(5) 0.6515(4) 0.1860(3) 0.0320(12) Uani 1 1 d . . . H8 H 0.0480 0.6395 0.1339 0.038 Uiso 1 1 calc R . . C12 C -0.1054(5) 0.7297(4) 0.1991(3) 0.0370(13) Uani 1 1 d . . . H9 H -0.1373 0.7718 0.1553 0.044 Uiso 1 1 calc R . . C13 C -0.1703(6) 0.7478(4) 0.2745(4) 0.0406(14) Uani 1 1 d . . . H10 H -0.2467 0.8009 0.2821 0.049 Uiso 1 1 calc R . . C14 C -0.1225(5) 0.6874(4) 0.3392(3) 0.0348(12) Uani 1 1 d . . . H11 H -0.1657 0.6997 0.3912 0.042 Uiso 1 1 calc R . . C15 C -0.0121(5) 0.6098(4) 0.3273(3) 0.0254(11) Uani 1 1 d . . . C16 C 0.0491(5) 0.5374(4) 0.3909(3) 0.0247(11) Uani 1 1 d . . . H12 H 0.0063 0.5568 0.4450 0.030 Uiso 1 1 calc R . . P1 P 0.35613(12) 0.16744(9) 0.14241(6) 0.0164(2) Uani 1 1 d . . . C17 C 0.4060(5) 0.2375(4) 0.0473(3) 0.0205(10) Uani 1 1 d . . . C18 C 0.4981(5) 0.3022(4) 0.0447(3) 0.0266(11) Uani 1 1 d . . . H13 H 0.5342 0.3072 0.0911 0.032 Uiso 1 1 calc R . . C19 C 0.5379(5) 0.3596(4) -0.0246(3) 0.0307(12) Uani 1 1 d . . . H14 H 0.6015 0.4030 -0.0258 0.037 Uiso 1 1 calc R . . C20 C 0.4851(6) 0.3532(4) -0.0915(3) 0.0385(14) Uani 1 1 d . . . H15 H 0.5122 0.3923 -0.1390 0.046 Uiso 1 1 calc R . . C21 C 0.3928(6) 0.2904(5) -0.0900(3) 0.0389(14) Uani 1 1 d . . . H16 H 0.3571 0.2863 -0.1367 0.047 Uiso 1 1 calc R . . C22 C 0.3513(5) 0.2330(4) -0.0208(3) 0.0280(11) Uani 1 1 d . . . H17 H 0.2864 0.1909 -0.0199 0.034 Uiso 1 1 calc R . . C23 C 0.2712(4) 0.0687(4) 0.1162(2) 0.0182(10) Uani 1 1 d . . . C24 C 0.1420(5) 0.1045(4) 0.1049(3) 0.0233(10) Uani 1 1 d . . . H18 H 0.1045 0.1770 0.1107 0.028 Uiso 1 1 calc R . . C25 C 0.0665(5) 0.0375(4) 0.0856(3) 0.0274(11) Uani 1 1 d . . . H19 H -0.0211 0.0640 0.0770 0.033 Uiso 1 1 calc R . . C26 C 0.1200(5) -0.0686(4) 0.0788(3) 0.0281(12) Uani 1 1 d . . . H20 H 0.0684 -0.1154 0.0660 0.034 Uiso 1 1 calc R . . C27 C 0.2477(5) -0.1070(4) 0.0906(3) 0.0271(11) Uani 1 1 d . . . H21 H 0.2841 -0.1799 0.0856 0.032 Uiso 1 1 calc R . . C28 C 0.3236(5) -0.0383(4) 0.1098(2) 0.0215(10) Uani 1 1 d . . . H22 H 0.4112 -0.0649 0.1186 0.026 Uiso 1 1 calc R . . C29 C 0.5164(4) 0.1002(3) 0.1649(3) 0.0185(9) Uani 1 1 d . . . C30 C 0.6055(5) 0.0401(4) 0.1104(3) 0.0220(10) Uani 1 1 d . . . H23 H 0.5808 0.0295 0.0615 0.026 Uiso 1 1 calc R . . C31 C 0.7285(5) -0.0040(4) 0.1266(3) 0.0268(11) Uani 1 1 d . . . H24 H 0.7887 -0.0441 0.0887 0.032 Uiso 1 1 calc R . . C32 C 0.7658(5) 0.0096(4) 0.1986(3) 0.0257(11) Uani 1 1 d . . . H25 H 0.8502 -0.0228 0.2104 0.031 Uiso 1 1 calc R . . C33 C 0.6793(5) 0.0703(4) 0.2526(3) 0.0263(11) Uani 1 1 d . . . H26 H 0.7052 0.0808 0.3012 0.032 Uiso 1 1 calc R . . C34 C 0.5551(5) 0.1160(4) 0.2366(3) 0.0209(10) Uani 1 1 d . . . H27 H 0.4962 0.1579 0.2740 0.025 Uiso 1 1 calc R . . P2 P 0.18547(11) 0.15303(9) 0.33330(6) 0.0160(2) Uani 1 1 d . . . C35 C 0.0153(5) 0.1761(3) 0.3801(3) 0.0208(10) Uani 1 1 d . . . C36 C -0.0815(5) 0.2164(4) 0.3325(3) 0.0239(11) Uani 1 1 d . . . H28 H -0.0577 0.2287 0.2772 0.029 Uiso 1 1 calc R . . C37 C -0.2115(5) 0.2384(4) 0.3655(3) 0.0295(12) Uani 1 1 d . . . H29 H -0.2768 0.2665 0.3330 0.035 Uiso 1 1 calc R . . C38 C -0.2465(5) 0.2196(4) 0.4462(3) 0.0360(13) Uani 1 1 d . . . H30 H -0.3359 0.2346 0.4689 0.043 Uiso 1 1 calc R . . C39 C -0.1530(5) 0.1795(4) 0.4933(3) 0.0326(12) Uani 1 1 d . . . H31 H -0.1781 0.1669 0.5485 0.039 Uiso 1 1 calc R . . C40 C -0.0224(5) 0.1569(4) 0.4615(3) 0.0255(11) Uani 1 1 d . . . H32 H 0.0417 0.1285 0.4947 0.031 Uiso 1 1 calc R . . C41 C 0.2793(4) 0.1577(3) 0.4135(2) 0.0183(9) Uani 1 1 d . . . C42 C 0.3321(4) 0.2479(4) 0.4166(3) 0.0217(10) Uani 1 1 d . . . H33 H 0.3236 0.3031 0.3758 0.026 Uiso 1 1 calc R . . C43 C 0.3966(5) 0.2575(4) 0.4786(3) 0.0274(11) Uani 1 1 d . . . H34 H 0.4305 0.3200 0.4809 0.033 Uiso 1 1 calc R . . C44 C 0.4119(5) 0.1764(4) 0.5371(3) 0.0300(12) Uani 1 1 d . . . H35 H 0.4573 0.1831 0.5792 0.036 Uiso 1 1 calc R . . C45 C 0.3622(5) 0.0865(4) 0.5350(3) 0.0282(11) Uani 1 1 d . . . H36 H 0.3736 0.0308 0.5753 0.034 Uiso 1 1 calc R . . C46 C 0.2945(5) 0.0771(4) 0.4733(3) 0.0241(10) Uani 1 1 d . . . H37 H 0.2587 0.0152 0.4722 0.029 Uiso 1 1 calc R . . C47 C 0.2166(5) 0.0109(3) 0.3163(2) 0.0178(9) Uani 1 1 d . . . C48 C 0.3411(5) -0.0487(4) 0.3143(2) 0.0216(10) Uani 1 1 d . . . H38 H 0.4107 -0.0170 0.3239 0.026 Uiso 1 1 calc R . . C49 C 0.3650(5) -0.1551(4) 0.2982(3) 0.0234(10) Uani 1 1 d . . . H39 H 0.4507 -0.1958 0.2971 0.028 Uiso 1 1 calc R . . C50 C 0.2646(5) -0.2012(4) 0.2840(3) 0.0256(11) Uani 1 1 d . . . H40 H 0.2810 -0.2738 0.2733 0.031 Uiso 1 1 calc R . . C51 C 0.1405(5) -0.1423(4) 0.2854(3) 0.0257(11) Uani 1 1 d . . . H41 H 0.0715 -0.1744 0.2754 0.031 Uiso 1 1 calc R . . C52 C 0.1153(5) -0.0361(4) 0.3014(3) 0.0232(10) Uani 1 1 d . . . H42 H 0.0295 0.0043 0.3022 0.028 Uiso 1 1 calc R . . C53 C -0.1311(8) 0.4459(6) 0.0980(4) 0.068(2) Uani 1 1 d . . . H43 H -0.0459 0.4547 0.1112 0.081 Uiso 1 1 calc R . . H44 H -0.1653 0.5101 0.0655 0.081 Uiso 1 1 calc R . . Cl1 Cl -0.2390(2) 0.4355(2) 0.18459(13) 0.1010(9) Uani 1 1 d . . . Cl2 Cl -0.1074(3) 0.3360(2) 0.04331(15) 0.1206(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01966(10) 0.01233(10) 0.01539(9) -0.00038(6) -0.00333(6) -0.00125(7) Se1 0.0451(3) 0.0150(2) 0.0204(2) -0.00007(19) 0.0056(2) -0.0028(2) C1 0.028(3) 0.015(2) 0.017(2) -0.0028(18) 0.0043(19) 0.000(2) C2 0.033(3) 0.012(2) 0.023(2) -0.0056(18) 0.002(2) 0.001(2) C3 0.028(3) 0.014(2) 0.027(3) -0.0022(19) -0.002(2) -0.002(2) C4 0.025(3) 0.012(2) 0.027(2) 0.0034(19) -0.003(2) 0.002(2) C5 0.030(3) 0.013(2) 0.044(3) 0.010(2) 0.002(2) -0.001(2) C6 0.032(3) 0.031(3) 0.066(4) 0.016(3) -0.016(3) -0.007(3) C7 0.056(4) 0.026(3) 0.065(4) 0.010(3) -0.037(3) -0.019(3) C8 0.057(4) 0.019(3) 0.035(3) 0.005(2) -0.021(3) -0.012(3) C9 0.038(3) 0.010(2) 0.025(2) 0.0013(19) -0.007(2) -0.005(2) C10 0.028(3) 0.012(2) 0.031(3) -0.0002(19) -0.008(2) -0.004(2) C11 0.044(3) 0.020(3) 0.033(3) 0.001(2) -0.009(2) -0.008(3) C12 0.037(3) 0.027(3) 0.050(3) 0.011(3) -0.023(3) -0.008(3) C13 0.027(3) 0.025(3) 0.065(4) 0.005(3) -0.004(3) 0.000(3) C14 0.032(3) 0.026(3) 0.041(3) -0.003(2) 0.006(2) 0.001(3) C15 0.027(3) 0.014(2) 0.034(3) 0.002(2) -0.004(2) -0.002(2) C16 0.037(3) 0.016(2) 0.018(2) -0.0047(18) 0.002(2) -0.001(2) P1 0.0194(6) 0.0141(6) 0.0155(5) -0.0002(4) -0.0041(5) -0.0016(5) C17 0.022(3) 0.017(2) 0.019(2) 0.0008(18) -0.0011(19) 0.001(2) C18 0.028(3) 0.024(3) 0.028(3) -0.004(2) -0.002(2) -0.005(2) C19 0.029(3) 0.021(3) 0.037(3) 0.004(2) 0.004(2) -0.003(2) C20 0.041(3) 0.029(3) 0.033(3) 0.014(2) 0.005(2) 0.006(3) C21 0.044(4) 0.044(3) 0.025(3) 0.009(2) -0.010(2) 0.000(3) C22 0.030(3) 0.029(3) 0.025(3) 0.002(2) -0.008(2) -0.003(2) C23 0.023(3) 0.021(2) 0.011(2) -0.0027(18) -0.0013(18) -0.006(2) C24 0.024(3) 0.023(3) 0.022(2) 0.0001(19) -0.006(2) -0.001(2) C25 0.024(3) 0.036(3) 0.023(2) 0.001(2) -0.009(2) -0.004(2) C26 0.034(3) 0.030(3) 0.024(3) 0.000(2) -0.008(2) -0.013(3) C27 0.040(3) 0.020(3) 0.022(2) -0.004(2) 0.000(2) -0.010(2) C28 0.024(3) 0.022(3) 0.018(2) -0.0016(19) -0.0032(19) -0.003(2) C29 0.018(2) 0.015(2) 0.022(2) 0.0017(18) -0.0035(18) -0.004(2) C30 0.023(3) 0.024(3) 0.020(2) -0.0015(19) -0.0049(19) -0.006(2) C31 0.024(3) 0.024(3) 0.031(3) -0.006(2) -0.002(2) -0.002(2) C32 0.018(3) 0.026(3) 0.033(3) 0.003(2) -0.008(2) -0.002(2) C33 0.030(3) 0.028(3) 0.024(2) 0.004(2) -0.010(2) -0.009(2) C34 0.022(3) 0.023(3) 0.018(2) -0.0006(19) -0.0026(19) -0.008(2) P2 0.0164(6) 0.0143(6) 0.0172(6) 0.0004(4) -0.0034(4) -0.0026(5) C35 0.020(3) 0.011(2) 0.031(3) -0.0024(19) -0.003(2) -0.001(2) C36 0.025(3) 0.019(2) 0.030(3) 0.000(2) -0.009(2) -0.007(2) C37 0.021(3) 0.021(3) 0.047(3) -0.004(2) -0.009(2) -0.001(2) C38 0.022(3) 0.027(3) 0.056(4) -0.009(3) 0.005(3) -0.003(2) C39 0.027(3) 0.031(3) 0.035(3) -0.001(2) 0.008(2) -0.004(2) C40 0.026(3) 0.020(3) 0.029(3) 0.002(2) -0.001(2) -0.005(2) C41 0.017(2) 0.018(2) 0.018(2) -0.0019(18) 0.0004(18) -0.001(2) C42 0.017(2) 0.020(2) 0.026(2) -0.0027(19) -0.0050(19) 0.004(2) C43 0.023(3) 0.024(3) 0.038(3) -0.009(2) -0.011(2) -0.002(2) C44 0.021(3) 0.041(3) 0.027(3) -0.009(2) -0.010(2) 0.007(2) C45 0.027(3) 0.033(3) 0.021(2) 0.003(2) -0.008(2) 0.005(2) C46 0.024(3) 0.022(3) 0.025(2) -0.001(2) -0.004(2) 0.001(2) C47 0.026(3) 0.013(2) 0.014(2) 0.0045(17) -0.0044(18) -0.003(2) C48 0.027(3) 0.020(2) 0.018(2) 0.0011(19) -0.0049(19) -0.006(2) C49 0.027(3) 0.017(2) 0.022(2) 0.0040(19) -0.004(2) 0.003(2) C50 0.040(3) 0.013(2) 0.024(2) -0.0010(19) -0.006(2) -0.005(2) C51 0.034(3) 0.018(2) 0.028(3) 0.001(2) -0.010(2) -0.010(2) C52 0.028(3) 0.021(2) 0.023(2) 0.0020(19) -0.010(2) -0.007(2) C53 0.066(5) 0.056(5) 0.078(5) -0.003(4) -0.012(4) -0.001(4) Cl1 0.0601(13) 0.143(2) 0.0732(14) 0.0432(14) -0.0033(10) 0.0148(14) Cl2 0.158(3) 0.0950(18) 0.1027(19) -0.0316(15) -0.0783(19) 0.0527(18) _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 2.113(4) . ? Pt1 P2 2.2532(11) . ? Pt1 P1 2.3012(11) . ? Pt1 Se1 2.4491(5) . ? Se1 C1 1.970(4) . ? C1 C10 1.499(7) . ? C1 C4 1.514(6) . ? C1 C2 1.559(6) . ? C2 C3 1.528(6) . ? C3 C16 1.574(6) . ? C4 C5 1.378(7) . ? C4 C9 1.407(6) . ? C5 C6 1.391(7) . ? C6 C7 1.376(9) . ? C7 C8 1.387(8) . ? C8 C9 1.393(6) . ? C9 C16 1.502(7) . ? C10 C11 1.393(7) . ? C10 C15 1.404(7) . ? C11 C12 1.388(8) . ? C12 C13 1.384(8) . ? C13 C14 1.396(8) . ? C14 C15 1.380(7) . ? C15 C16 1.507(7) . ? P1 C23 1.822(4) . ? P1 C29 1.824(5) . ? P1 C17 1.837(4) . ? C17 C18 1.391(6) . ? C17 C22 1.398(6) . ? C18 C19 1.388(7) . ? C19 C20 1.372(7) . ? C20 C21 1.378(8) . ? C21 C22 1.392(7) . ? C23 C24 1.388(6) . ? C23 C28 1.391(6) . ? C24 C25 1.379(6) . ? C25 C26 1.384(7) . ? C26 C27 1.380(7) . ? C27 C28 1.398(6) . ? C29 C30 1.393(6) . ? C29 C34 1.405(6) . ? C30 C31 1.370(7) . ? C31 C32 1.395(6) . ? C32 C33 1.379(7) . ? C33 C34 1.385(7) . ? P2 C35 1.824(5) . ? P2 C41 1.834(4) . ? P2 C47 1.842(4) . ? C35 C36 1.399(6) . ? C35 C40 1.401(6) . ? C36 C37 1.382(7) . ? C37 C38 1.387(7) . ? C38 C39 1.365(8) . ? C39 C40 1.383(7) . ? C41 C46 1.391(6) . ? C41 C42 1.393(6) . ? C42 C43 1.382(6) . ? C43 C44 1.380(7) . ? C44 C45 1.368(7) . ? C45 C46 1.399(6) . ? C47 C48 1.382(6) . ? C47 C52 1.395(6) . ? C48 C49 1.394(6) . ? C49 C50 1.376(7) . ? C50 C51 1.376(7) . ? C51 C52 1.391(6) . ? C53 Cl1 1.732(8) . ? C53 Cl2 1.737(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Pt1 P2 94.31(13) . . ? C2 Pt1 P1 164.96(13) . . ? P2 Pt1 P1 99.87(4) . . ? C2 Pt1 Se1 72.47(12) . . ? P2 Pt1 Se1 166.18(3) . . ? P1 Pt1 Se1 93.67(3) . . ? C1 Se1 Pt1 78.89(13) . . ? C10 C1 C4 108.2(3) . . ? C10 C1 C2 106.2(4) . . ? C4 C1 C2 107.6(4) . . ? C10 C1 Se1 119.0(3) . . ? C4 C1 Se1 114.8(3) . . ? C2 C1 Se1 99.7(3) . . ? C3 C2 C1 109.9(3) . . ? C3 C2 Pt1 133.1(3) . . ? C1 C2 Pt1 99.8(3) . . ? C2 C3 C16 108.4(4) . . ? C5 C4 C9 119.9(5) . . ? C5 C4 C1 128.1(4) . . ? C9 C4 C1 111.9(4) . . ? C4 C5 C6 119.4(5) . . ? C7 C6 C5 121.2(6) . . ? C6 C7 C8 119.9(5) . . ? C7 C8 C9 119.7(5) . . ? C8 C9 C4 119.9(5) . . ? C8 C9 C16 126.6(5) . . ? C4 C9 C16 113.4(4) . . ? C11 C10 C15 119.8(5) . . ? C11 C10 C1 128.1(4) . . ? C15 C10 C1 111.8(4) . . ? C12 C11 C10 118.9(5) . . ? C13 C12 C11 121.5(5) . . ? C12 C13 C14 119.5(5) . . ? C15 C14 C13 119.8(5) . . ? C14 C15 C10 120.5(5) . . ? C14 C15 C16 125.7(5) . . ? C10 C15 C16 113.8(4) . . ? C9 C16 C15 108.0(4) . . ? C9 C16 C3 103.8(4) . . ? C15 C16 C3 108.6(4) . . ? C23 P1 C29 108.3(2) . . ? C23 P1 C17 103.94(19) . . ? C29 P1 C17 99.5(2) . . ? C23 P1 Pt1 111.16(15) . . ? C29 P1 Pt1 118.46(14) . . ? C17 P1 Pt1 114.05(15) . . ? C18 C17 C22 118.9(4) . . ? C18 C17 P1 117.8(3) . . ? C22 C17 P1 123.2(4) . . ? C19 C18 C17 121.0(5) . . ? C20 C19 C18 119.6(5) . . ? C19 C20 C21 120.4(5) . . ? C20 C21 C22 120.6(5) . . ? C21 C22 C17 119.5(5) . . ? C24 C23 C28 118.5(4) . . ? C24 C23 P1 116.0(3) . . ? C28 C23 P1 125.5(4) . . ? C25 C24 C23 121.7(5) . . ? C24 C25 C26 119.2(5) . . ? C27 C26 C25 120.4(4) . . ? C26 C27 C28 119.9(5) . . ? C23 C28 C27 120.2(5) . . ? C30 C29 C34 119.0(4) . . ? C30 C29 P1 121.7(3) . . ? C34 C29 P1 119.2(3) . . ? C31 C30 C29 120.6(4) . . ? C30 C31 C32 120.3(4) . . ? C33 C32 C31 119.6(5) . . ? C32 C33 C34 120.6(4) . . ? C33 C34 C29 119.8(4) . . ? C35 P2 C41 104.4(2) . . ? C35 P2 C47 102.7(2) . . ? C41 P2 C47 103.2(2) . . ? C35 P2 Pt1 112.11(15) . . ? C41 P2 Pt1 111.89(15) . . ? C47 P2 Pt1 120.89(14) . . ? C36 C35 C40 118.8(5) . . ? C36 C35 P2 118.1(4) . . ? C40 C35 P2 123.1(4) . . ? C37 C36 C35 120.4(5) . . ? C36 C37 C38 119.8(5) . . ? C39 C38 C37 120.3(5) . . ? C38 C39 C40 120.8(5) . . ? C39 C40 C35 119.9(5) . . ? C46 C41 C42 118.8(4) . . ? C46 C41 P2 122.6(3) . . ? C42 C41 P2 118.5(3) . . ? C43 C42 C41 120.5(4) . . ? C44 C43 C42 120.0(4) . . ? C45 C44 C43 120.6(4) . . ? C44 C45 C46 119.6(5) . . ? C41 C46 C45 120.4(4) . . ? C48 C47 C52 119.4(4) . . ? C48 C47 P2 120.6(3) . . ? C52 C47 P2 119.9(4) . . ? C47 C48 C49 120.3(4) . . ? C50 C49 C48 120.1(5) . . ? C51 C50 C49 120.0(4) . . ? C50 C51 C52 120.5(4) . . ? C51 C52 C47 119.7(5) . . ? Cl1 C53 Cl2 112.6(4) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.925 _refine_diff_density_min -0.853 _refine_diff_density_rms 0.130 # Attachment '964_web_deposit_cif_file_1_AkihikoIshii_1271816067.cif' data_naka141 _database_code_depnum_ccdc_archive 'CCDC 773882' #TrackingRef '964_web_deposit_cif_file_1_AkihikoIshii_1271816067.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; selenaplatinacycle ; _chemical_name_common (PPh3)2PtSeDbb_CH2Cl2 _chemical_melting_point ? _chemical_formula_moiety 'C52 H40 P2 Pt Se, C H2 Cl2' _chemical_formula_sum 'C53 H42 Cl2 P2 Pt Se' _chemical_formula_weight 1085.76 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.9249(5) _cell_length_b 13.1578(5) _cell_length_c 15.7079(6) _cell_angle_alpha 74.7340(10) _cell_angle_beta 69.4590(10) _cell_angle_gamma 61.9440(10) _cell_volume 2191.88(15) _cell_formula_units_Z 2 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 0.287 _cell_measurement_theta_max 0.371 _exptl_crystal_description prism _exptl_crystal_colour paleyellow _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1072 _exptl_absorpt_coefficient_mu 4.263 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.2872 _exptl_absorpt_correction_T_max 0.3711 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 13369 _diffrn_reflns_av_R_equivalents 0.0220 _diffrn_reflns_av_sigmaI/netI 0.0395 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 25.50 _reflns_number_total 8123 _reflns_number_gt 7509 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP _computing_publication_material CIFTAB _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^)+(0.0392P)^2^+0.6858P] 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 8123 _refine_ls_number_parameters 560 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0318 _refine_ls_R_factor_gt 0.0286 _refine_ls_wR_factor_ref 0.0706 _refine_ls_wR_factor_gt 0.0691 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.191940(12) 0.076509(11) 0.248883(9) 0.01382(6) Uani 1 1 d . . . Se1 Se 0.20084(3) -0.10974(3) 0.33512(2) 0.01672(9) Uani 1 1 d . . . C1 C 0.1969(3) -0.1314(3) 0.2164(2) 0.0153(7) Uani 1 1 d . . . C2 C 0.2067(3) -0.0200(3) 0.1587(2) 0.0155(7) Uani 1 1 d . . . C3 C 0.2119(3) -0.0146(3) 0.0711(2) 0.0165(8) Uani 1 1 d . . . H1 H 0.2187 0.0482 0.0264 0.020 Uiso 1 1 calc R . . C4 C 0.3028(3) -0.2346(3) 0.1711(2) 0.0176(8) Uani 1 1 d . . . C5 C 0.3887(3) -0.3277(3) 0.2095(3) 0.0194(8) Uani 1 1 d . . . H2 H 0.3822 -0.3353 0.2728 0.023 Uiso 1 1 calc R . . C6 C 0.4843(3) -0.4100(3) 0.1554(3) 0.0213(8) Uani 1 1 d . . . H3 H 0.5439 -0.4742 0.1816 0.026 Uiso 1 1 calc R . . C7 C 0.4938(3) -0.3993(3) 0.0635(3) 0.0207(8) Uani 1 1 d . . . H4 H 0.5608 -0.4555 0.0266 0.025 Uiso 1 1 calc R . . C8 C 0.4066(3) -0.3076(3) 0.0244(2) 0.0184(8) Uani 1 1 d . . . H5 H 0.4136 -0.3006 -0.0390 0.022 Uiso 1 1 calc R . . C9 C 0.3093(3) -0.2264(3) 0.0785(2) 0.0169(8) Uani 1 1 d . . . C10 C 0.0829(3) -0.1287(3) 0.2068(2) 0.0167(8) Uani 1 1 d . . . C11 C -0.0192(3) -0.1281(3) 0.2755(3) 0.0207(8) Uani 1 1 d . . . H6 H -0.0224 -0.1327 0.3377 0.025 Uiso 1 1 calc R . . C12 C -0.1181(4) -0.1207(4) 0.2525(3) 0.0275(9) Uani 1 1 d . . . H7 H -0.1893 -0.1192 0.2993 0.033 Uiso 1 1 calc R . . C13 C -0.1126(4) -0.1158(3) 0.1624(3) 0.0254(9) Uani 1 1 d . . . H8 H -0.1802 -0.1107 0.1475 0.030 Uiso 1 1 calc R . . C14 C -0.0084(3) -0.1181(3) 0.0927(3) 0.0208(8) Uani 1 1 d . . . H9 H -0.0040 -0.1166 0.0307 0.025 Uiso 1 1 calc R . . C15 C 0.0879(3) -0.1226(3) 0.1153(2) 0.0171(8) Uani 1 1 d . . . C16 C 0.2061(3) -0.1189(3) 0.0488(2) 0.0168(8) Uani 1 1 d . . . H10 H 0.2095 -0.1129 -0.0168 0.020 Uiso 1 1 calc R . . P1 P 0.20038(9) 0.14632(8) 0.36545(6) 0.01579(19) Uani 1 1 d . . . C17 C 0.2457(3) 0.0341(3) 0.4597(2) 0.0191(8) Uani 1 1 d . . . C18 C 0.1585(4) -0.0061(3) 0.5181(3) 0.0222(8) Uani 1 1 d . . . H11 H 0.0799 0.0263 0.5085 0.027 Uiso 1 1 calc R . . C19 C 0.1866(4) -0.0923(4) 0.5893(3) 0.0269(9) Uani 1 1 d . . . H12 H 0.1271 -0.1190 0.6287 0.032 Uiso 1 1 calc R . . C20 C 0.2997(4) -0.1397(4) 0.6038(3) 0.0337(10) Uani 1 1 d . . . H13 H 0.3183 -0.1990 0.6531 0.040 Uiso 1 1 calc R . . C21 C 0.3871(4) -0.1015(4) 0.5466(3) 0.0364(11) Uani 1 1 d . . . H14 H 0.4656 -0.1350 0.5565 0.044 Uiso 1 1 calc R . . C22 C 0.3597(4) -0.0147(4) 0.4753(3) 0.0282(9) Uani 1 1 d . . . H15 H 0.4196 0.0119 0.4365 0.034 Uiso 1 1 calc R . . C23 C 0.0604(4) 0.2537(3) 0.4282(2) 0.0210(8) Uani 1 1 d . . . C24 C 0.0554(4) 0.2998(4) 0.5002(3) 0.0275(9) Uani 1 1 d . . . H16 H 0.1275 0.2780 0.5170 0.033 Uiso 1 1 calc R . . C25 C -0.0553(5) 0.3780(4) 0.5475(3) 0.0378(11) Uani 1 1 d . . . H17 H -0.0585 0.4119 0.5954 0.045 Uiso 1 1 calc R . . C26 C -0.1605(4) 0.4065(4) 0.5250(3) 0.0437(13) Uani 1 1 d . . . H18 H -0.2362 0.4594 0.5579 0.052 Uiso 1 1 calc R . . C27 C -0.1563(4) 0.3587(4) 0.4551(3) 0.0401(12) Uani 1 1 d . . . H19 H -0.2293 0.3773 0.4408 0.048 Uiso 1 1 calc R . . C28 C -0.0463(4) 0.2839(4) 0.4057(3) 0.0282(9) Uani 1 1 d . . . H20 H -0.0434 0.2529 0.3562 0.034 Uiso 1 1 calc R . . C29 C 0.3166(3) 0.2026(3) 0.3245(2) 0.0184(8) Uani 1 1 d . . . C30 C 0.3001(4) 0.3079(3) 0.3426(3) 0.0241(9) Uani 1 1 d . . . H21 H 0.2252 0.3547 0.3808 0.029 Uiso 1 1 calc R . . C31 C 0.3931(4) 0.3443(4) 0.3050(3) 0.0282(9) Uani 1 1 d . . . H22 H 0.3814 0.4165 0.3173 0.034 Uiso 1 1 calc R . . C32 C 0.5023(4) 0.2772(4) 0.2498(3) 0.0265(9) Uani 1 1 d . . . H23 H 0.5654 0.3031 0.2242 0.032 Uiso 1 1 calc R . . C33 C 0.5200(4) 0.1717(4) 0.2316(3) 0.0278(9) Uani 1 1 d . . . H24 H 0.5958 0.1247 0.1944 0.033 Uiso 1 1 calc R . . C34 C 0.4270(4) 0.1349(4) 0.2679(3) 0.0236(8) Uani 1 1 d . . . H25 H 0.4385 0.0636 0.2542 0.028 Uiso 1 1 calc R . . P2 P 0.14523(9) 0.24024(8) 0.14960(6) 0.01523(19) Uani 1 1 d . . . C35 C -0.0050(3) 0.2847(3) 0.1349(2) 0.0156(7) Uani 1 1 d . . . C36 C -0.0574(3) 0.2061(3) 0.1618(2) 0.0172(8) Uani 1 1 d . . . H26 H -0.0189 0.1320 0.1932 0.021 Uiso 1 1 calc R . . C37 C -0.1666(3) 0.2361(3) 0.1428(3) 0.0199(8) Uani 1 1 d . . . H27 H -0.2018 0.1819 0.1611 0.024 Uiso 1 1 calc R . . C38 C -0.2235(4) 0.3427(4) 0.0981(3) 0.0236(8) Uani 1 1 d . . . H28 H -0.2960 0.3609 0.0832 0.028 Uiso 1 1 calc R . . C39 C -0.1753(4) 0.4247(3) 0.0743(3) 0.0239(9) Uani 1 1 d . . . H29 H -0.2168 0.5001 0.0462 0.029 Uiso 1 1 calc R . . C40 C -0.0664(3) 0.3949(3) 0.0922(3) 0.0205(8) Uani 1 1 d . . . H30 H -0.0327 0.4501 0.0752 0.025 Uiso 1 1 calc R . . C41 C 0.2484(3) 0.2231(3) 0.0336(2) 0.0172(8) Uani 1 1 d . . . C42 C 0.3706(4) 0.1590(3) 0.0257(3) 0.0233(8) Uani 1 1 d . . . H31 H 0.3988 0.1250 0.0792 0.028 Uiso 1 1 calc R . . C43 C 0.4533(4) 0.1435(4) -0.0604(3) 0.0267(9) Uani 1 1 d . . . H32 H 0.5379 0.0997 -0.0656 0.032 Uiso 1 1 calc R . . C44 C 0.4121(4) 0.1922(4) -0.1381(3) 0.0306(10) Uani 1 1 d . . . H33 H 0.4682 0.1816 -0.1970 0.037 Uiso 1 1 calc R . . C45 C 0.2896(4) 0.2560(4) -0.1302(3) 0.0272(9) Uani 1 1 d . . . H34 H 0.2617 0.2892 -0.1838 0.033 Uiso 1 1 calc R . . C46 C 0.2067(4) 0.2724(3) -0.0451(3) 0.0220(8) Uani 1 1 d . . . H35 H 0.1223 0.3167 -0.0402 0.026 Uiso 1 1 calc R . . C47 C 0.1358(3) 0.3740(3) 0.1724(2) 0.0165(7) Uani 1 1 d . . . C48 C 0.0289(4) 0.4514(3) 0.2248(3) 0.0235(8) Uani 1 1 d . . . H36 H -0.0400 0.4337 0.2501 0.028 Uiso 1 1 calc R . . C49 C 0.0217(4) 0.5528(3) 0.2403(3) 0.0279(9) Uani 1 1 d . . . H37 H -0.0524 0.6054 0.2749 0.033 Uiso 1 1 calc R . . C50 C 0.1225(4) 0.5786(4) 0.2055(3) 0.0292(10) Uani 1 1 d . . . H38 H 0.1176 0.6485 0.2166 0.035 Uiso 1 1 calc R . . C51 C 0.2302(4) 0.5017(4) 0.1546(3) 0.0262(9) Uani 1 1 d . . . H39 H 0.2996 0.5187 0.1312 0.031 Uiso 1 1 calc R . . C52 C 0.2369(4) 0.4007(3) 0.1378(3) 0.0209(8) Uani 1 1 d . . . H40 H 0.3109 0.3488 0.1024 0.025 Uiso 1 1 calc R . . C53 C 0.5035(12) 0.360(2) 0.5647(15) 0.156(12) Uani 0.536(10) 1 d P A 2 H41 H 0.5756 0.2956 0.5824 0.187 Uiso 0.536(10) 1 calc PR A 2 H42 H 0.5249 0.3765 0.4971 0.187 Uiso 0.536(10) 1 calc PR A 2 Cl1 Cl 0.4678(6) 0.4760(4) 0.6093(4) 0.085(2) Uani 0.536(10) 1 d P A 2 Cl2 Cl 0.3694(6) 0.3150(5) 0.6064(3) 0.0789(18) Uani 0.536(10) 1 d P A 2 C54 C 0.4691(11) 0.3128(12) 0.5979(9) 0.051(4) Uani 0.464(10) 1 d P A 1 H43 H 0.5358 0.2519 0.6241 0.061 Uiso 0.464(10) 1 calc PR A 1 H44 H 0.5038 0.3304 0.5316 0.061 Uiso 0.464(10) 1 calc PR A 1 Cl3 Cl 0.4053(7) 0.4314(6) 0.6494(4) 0.099(3) Uani 0.464(10) 1 d P A 1 Cl4 Cl 0.3505(5) 0.2602(9) 0.6148(4) 0.090(2) Uani 0.464(10) 1 d P A 1 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 0.01638(8) 0.01242(8) 0.01513(8) -0.00128(5) -0.00622(5) -0.00675(6) Se1 0.0227(2) 0.01418(18) 0.01466(18) -0.00072(14) -0.00626(14) -0.00839(15) C1 0.0189(19) 0.0154(18) 0.0123(18) -0.0029(14) -0.0036(14) -0.0076(15) C2 0.0164(18) 0.0141(18) 0.0168(19) -0.0039(14) -0.0031(14) -0.0068(15) C3 0.0189(19) 0.0123(18) 0.021(2) 0.0007(14) -0.0075(15) -0.0089(15) C4 0.0178(19) 0.0157(18) 0.022(2) -0.0039(15) -0.0023(15) -0.0103(16) C5 0.022(2) 0.0159(19) 0.022(2) -0.0020(15) -0.0060(16) -0.0092(16) C6 0.018(2) 0.0146(19) 0.031(2) -0.0015(16) -0.0071(16) -0.0077(16) C7 0.0170(19) 0.0193(19) 0.028(2) -0.0103(16) -0.0019(16) -0.0083(16) C8 0.024(2) 0.0189(19) 0.0174(19) -0.0025(15) -0.0030(15) -0.0142(17) C9 0.0206(19) 0.0142(18) 0.0198(19) -0.0013(14) -0.0049(15) -0.0111(16) C10 0.0187(19) 0.0105(17) 0.022(2) -0.0027(14) -0.0055(15) -0.0065(15) C11 0.024(2) 0.0175(19) 0.020(2) -0.0003(15) -0.0050(16) -0.0102(17) C12 0.021(2) 0.027(2) 0.032(2) -0.0061(18) -0.0002(17) -0.0114(18) C13 0.021(2) 0.026(2) 0.036(2) -0.0040(18) -0.0092(17) -0.0134(18) C14 0.024(2) 0.020(2) 0.022(2) -0.0025(16) -0.0088(16) -0.0101(17) C15 0.0206(19) 0.0117(17) 0.021(2) -0.0010(14) -0.0068(15) -0.0077(15) C16 0.022(2) 0.0155(18) 0.0157(18) -0.0014(14) -0.0062(15) -0.0092(16) P1 0.0181(5) 0.0166(5) 0.0159(5) -0.0021(4) -0.0058(4) -0.0088(4) C17 0.025(2) 0.0192(19) 0.0176(19) -0.0052(15) -0.0082(15) -0.0091(17) C18 0.025(2) 0.023(2) 0.022(2) -0.0043(16) -0.0080(16) -0.0107(18) C19 0.040(3) 0.026(2) 0.021(2) -0.0001(17) -0.0082(18) -0.020(2) C20 0.049(3) 0.031(2) 0.027(2) 0.0099(19) -0.019(2) -0.022(2) C21 0.032(3) 0.037(3) 0.041(3) 0.006(2) -0.020(2) -0.014(2) C22 0.031(2) 0.036(2) 0.024(2) 0.0070(18) -0.0129(18) -0.020(2) C23 0.026(2) 0.019(2) 0.0172(19) 0.0007(15) -0.0049(16) -0.0110(17) C24 0.035(2) 0.026(2) 0.022(2) -0.0018(17) -0.0056(18) -0.0152(19) C25 0.056(3) 0.027(2) 0.024(2) -0.0080(18) 0.001(2) -0.018(2) C26 0.034(3) 0.038(3) 0.038(3) -0.013(2) 0.006(2) -0.005(2) C27 0.026(2) 0.044(3) 0.048(3) -0.007(2) -0.007(2) -0.013(2) C28 0.026(2) 0.028(2) 0.031(2) -0.0040(18) -0.0065(18) -0.0125(19) C29 0.022(2) 0.023(2) 0.0166(19) 0.0015(15) -0.0115(15) -0.0115(17) C30 0.027(2) 0.025(2) 0.024(2) -0.0013(16) -0.0064(17) -0.0150(18) C31 0.037(2) 0.028(2) 0.031(2) 0.0006(18) -0.0147(19) -0.021(2) C32 0.030(2) 0.034(2) 0.022(2) 0.0090(17) -0.0108(17) -0.022(2) C33 0.022(2) 0.038(2) 0.022(2) 0.0013(18) -0.0049(16) -0.0140(19) C34 0.025(2) 0.025(2) 0.023(2) -0.0013(16) -0.0082(16) -0.0118(18) P2 0.0183(5) 0.0131(5) 0.0172(5) 0.0001(4) -0.0069(4) -0.0084(4) C35 0.0160(18) 0.0177(19) 0.0132(18) -0.0015(14) -0.0036(14) -0.0075(15) C36 0.0165(19) 0.0153(18) 0.0192(19) -0.0013(14) -0.0049(15) -0.0065(15) C37 0.0167(19) 0.021(2) 0.025(2) -0.0044(16) -0.0032(15) -0.0103(16) C38 0.019(2) 0.029(2) 0.025(2) -0.0074(17) -0.0066(16) -0.0100(18) C39 0.023(2) 0.021(2) 0.027(2) 0.0014(16) -0.0132(17) -0.0064(17) C40 0.022(2) 0.021(2) 0.022(2) 0.0010(16) -0.0068(16) -0.0126(17) C41 0.022(2) 0.0151(18) 0.0186(19) -0.0027(14) -0.0038(15) -0.0122(16) C42 0.028(2) 0.023(2) 0.025(2) -0.0002(16) -0.0090(17) -0.0152(18) C43 0.022(2) 0.026(2) 0.036(2) -0.0085(18) -0.0018(18) -0.0146(18) C44 0.035(3) 0.033(2) 0.027(2) -0.0096(18) 0.0049(18) -0.022(2) C45 0.034(2) 0.034(2) 0.019(2) -0.0031(17) -0.0054(17) -0.020(2) C46 0.024(2) 0.023(2) 0.021(2) -0.0003(16) -0.0049(16) -0.0136(18) C47 0.022(2) 0.0119(17) 0.0172(19) 0.0018(14) -0.0102(15) -0.0069(15) C48 0.026(2) 0.020(2) 0.027(2) -0.0020(16) -0.0090(17) -0.0105(17) C49 0.035(2) 0.018(2) 0.030(2) -0.0090(17) -0.0073(18) -0.0084(19) C50 0.049(3) 0.020(2) 0.026(2) -0.0002(17) -0.0116(19) -0.020(2) C51 0.043(3) 0.028(2) 0.022(2) 0.0039(17) -0.0119(18) -0.028(2) C52 0.027(2) 0.020(2) 0.020(2) 0.0024(15) -0.0078(16) -0.0137(17) C53 0.013(6) 0.30(3) 0.19(2) -0.18(2) 0.033(9) -0.059(12) Cl1 0.097(4) 0.069(3) 0.087(3) 0.005(2) -0.065(3) -0.012(2) Cl2 0.074(4) 0.086(3) 0.056(2) -0.014(2) -0.012(2) -0.017(2) C54 0.011(7) 0.071(9) 0.036(7) -0.014(6) -0.008(5) 0.015(6) Cl3 0.107(4) 0.101(4) 0.075(3) 0.007(3) -0.057(3) -0.019(4) Cl4 0.069(3) 0.161(7) 0.058(3) -0.040(4) 0.0086(19) -0.066(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 2.046(3) . ? Pt1 P2 2.2596(9) . ? Pt1 P1 2.3083(9) . ? Pt1 Se1 2.4393(4) . ? Se1 C1 1.980(3) . ? C1 C10 1.516(5) . ? C1 C4 1.516(5) . ? C1 C2 1.543(5) . ? C2 C3 1.338(5) . ? C3 C16 1.544(5) . ? C4 C5 1.378(5) . ? C4 C9 1.406(5) . ? C5 C6 1.383(5) . ? C6 C7 1.380(5) . ? C7 C8 1.386(5) . ? C8 C9 1.382(5) . ? C9 C16 1.519(5) . ? C10 C11 1.379(5) . ? C10 C15 1.399(5) . ? C11 C12 1.401(6) . ? C12 C13 1.377(6) . ? C13 C14 1.400(5) . ? C14 C15 1.382(5) . ? C15 C16 1.533(5) . ? P1 C23 1.821(4) . ? P1 C29 1.827(4) . ? P1 C17 1.833(4) . ? C17 C22 1.387(6) . ? C17 C18 1.404(5) . ? C18 C19 1.378(6) . ? C19 C20 1.371(6) . ? C20 C21 1.385(6) . ? C21 C22 1.383(6) . ? C23 C24 1.388(5) . ? C23 C28 1.392(6) . ? C24 C25 1.389(6) . ? C25 C26 1.380(7) . ? C26 C27 1.376(7) . ? C27 C28 1.380(6) . ? C29 C30 1.390(5) . ? C29 C34 1.397(5) . ? C30 C31 1.385(5) . ? C31 C32 1.377(6) . ? C32 C33 1.386(6) . ? C33 C34 1.388(5) . ? P2 C47 1.827(4) . ? P2 C35 1.828(4) . ? P2 C41 1.837(4) . ? C35 C36 1.391(5) . ? C35 C40 1.401(5) . ? C36 C37 1.394(5) . ? C37 C38 1.370(5) . ? C38 C39 1.396(5) . ? C39 C40 1.384(5) . ? C41 C42 1.373(5) . ? C41 C46 1.399(5) . ? C42 C43 1.392(5) . ? C43 C44 1.382(6) . ? C44 C45 1.375(6) . ? C45 C46 1.382(5) . ? C47 C48 1.394(5) . ? C47 C52 1.400(5) . ? C48 C49 1.373(5) . ? C49 C50 1.389(6) . ? C50 C51 1.386(6) . ? C51 C52 1.380(5) . ? C53 Cl1 1.64(2) . ? C53 Cl2 1.939(15) . ? C54 Cl3 1.660(15) . ? C54 Cl4 1.874(15) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Pt1 P2 92.17(10) . . ? C2 Pt1 P1 167.39(10) . . ? P2 Pt1 P1 99.70(3) . . ? C2 Pt1 Se1 73.45(10) . . ? P2 Pt1 Se1 161.42(3) . . ? P1 Pt1 Se1 95.73(2) . . ? C1 Se1 Pt1 80.62(10) . . ? C10 C1 C4 106.5(3) . . ? C10 C1 C2 105.2(3) . . ? C4 C1 C2 108.1(3) . . ? C10 C1 Se1 120.0(2) . . ? C4 C1 Se1 116.3(3) . . ? C2 C1 Se1 99.3(2) . . ? C3 C2 C1 112.3(3) . . ? C3 C2 Pt1 141.6(3) . . ? C1 C2 Pt1 105.9(2) . . ? C2 C3 C16 114.3(3) . . ? C5 C4 C9 120.1(3) . . ? C5 C4 C1 127.8(3) . . ? C9 C4 C1 112.1(3) . . ? C4 C5 C6 119.6(4) . . ? C7 C6 C5 120.3(4) . . ? C6 C7 C8 120.7(4) . . ? C9 C8 C7 119.3(4) . . ? C8 C9 C4 119.9(3) . . ? C8 C9 C16 127.5(3) . . ? C4 C9 C16 112.5(3) . . ? C11 C10 C15 120.4(3) . . ? C11 C10 C1 127.6(3) . . ? C15 C10 C1 112.0(3) . . ? C10 C11 C12 119.2(4) . . ? C13 C12 C11 120.3(4) . . ? C12 C13 C14 120.6(4) . . ? C15 C14 C13 119.0(4) . . ? C14 C15 C10 120.5(3) . . ? C14 C15 C16 126.8(3) . . ? C10 C15 C16 112.7(3) . . ? C9 C16 C15 106.3(3) . . ? C9 C16 C3 106.2(3) . . ? C15 C16 C3 104.5(3) . . ? C23 P1 C29 108.53(18) . . ? C23 P1 C17 100.54(17) . . ? C29 P1 C17 104.18(17) . . ? C23 P1 Pt1 118.24(13) . . ? C29 P1 Pt1 110.76(12) . . ? C17 P1 Pt1 113.31(12) . . ? C22 C17 C18 118.7(4) . . ? C22 C17 P1 124.6(3) . . ? C18 C17 P1 116.7(3) . . ? C19 C18 C17 120.2(4) . . ? C20 C19 C18 120.4(4) . . ? C19 C20 C21 120.2(4) . . ? C22 C21 C20 119.9(4) . . ? C21 C22 C17 120.6(4) . . ? C24 C23 C28 119.5(4) . . ? C24 C23 P1 122.8(3) . . ? C28 C23 P1 117.6(3) . . ? C23 C24 C25 119.8(4) . . ? C26 C25 C24 120.0(4) . . ? C27 C26 C25 120.3(4) . . ? C26 C27 C28 120.1(5) . . ? C27 C28 C23 120.2(4) . . ? C30 C29 C34 119.4(3) . . ? C30 C29 P1 124.7(3) . . ? C34 C29 P1 115.8(3) . . ? C31 C30 C29 119.9(4) . . ? C32 C31 C30 120.7(4) . . ? C31 C32 C33 119.9(4) . . ? C32 C33 C34 119.9(4) . . ? C33 C34 C29 120.1(4) . . ? C47 P2 C35 102.88(17) . . ? C47 P2 C41 102.29(16) . . ? C35 P2 C41 104.86(17) . . ? C47 P2 Pt1 121.44(12) . . ? C35 P2 Pt1 109.79(12) . . ? C41 P2 Pt1 113.89(12) . . ? C36 C35 C40 118.7(3) . . ? C36 C35 P2 119.9(3) . . ? C40 C35 P2 121.3(3) . . ? C35 C36 C37 120.0(3) . . ? C38 C37 C36 120.7(3) . . ? C37 C38 C39 120.2(4) . . ? C40 C39 C38 119.3(4) . . ? C39 C40 C35 121.0(3) . . ? C42 C41 C46 119.8(3) . . ? C42 C41 P2 117.7(3) . . ? C46 C41 P2 122.5(3) . . ? C41 C42 C43 120.4(4) . . ? C44 C43 C42 119.7(4) . . ? C45 C44 C43 119.9(4) . . ? C44 C45 C46 120.8(4) . . ? C45 C46 C41 119.3(4) . . ? C48 C47 C52 118.3(3) . . ? C48 C47 P2 121.2(3) . . ? C52 C47 P2 120.4(3) . . ? C49 C48 C47 121.0(4) . . ? C48 C49 C50 120.3(4) . . ? C51 C50 C49 119.6(4) . . ? C52 C51 C50 120.2(4) . . ? C51 C52 C47 120.6(4) . . ? Cl1 C53 Cl2 111.0(8) . . ? Cl3 C54 Cl4 108.9(7) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.886 _refine_diff_density_min -0.555 _refine_diff_density_rms 0.114