Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' #========================================================================== # 2. Processing Summary (IUCr Office Use Only) _journal_coden_Cambridge 0222 #============================================================================== _audit_creation_date ? _audit_creation_method SHELXL-97 _audit_update_record ; ? ; #========================================================================== # 1. Submission Details _publ_contact_author_name 'Piero Mastrorilli' _publ_contact_author_address ; Dept. of Water Eng. and of Chemistry Polytechnic of Bari via Orabona 4-CAMPUS Bari I-70125 ITALY ; _publ_contact_author_email P.MASTRORILLI@POLIBA.IT _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter ; ? ; _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? #========================================================================== # 3. Title and Author List _publ_section_title ; Chelating versus bridging bonding mode of bis(diphenylphosphanyl)amine in Co2Pt clusters ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Piero Mastrorilli' ; Dept. of Water Eng. and of Chemistry Polytechnic of Bari via Orabona 4-CAMPUS Bari I-70125 ITALY ; P.Braunstein . U.Englert ; Institut fuer Anorganische Chemie RWTH Aachen Prof.-Pirlet-Str.1 52074 Aachen Germany ; V.Gallo . 'Cosimo Francesco Nobile' . #========================================================================== # 4. Text _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; Bruker (1999). SAINT+. Version 6.02. Bruker AXS Inc., Madison, Wisconson, USA. Bruker (2001). SMART. Version 5.624. Bruker AXS Inc., Madison, Wisconson, USA. Sheldrick, G. M. (1996). SADABS. University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXS-97. University of G\"ottingen, Germany. Sheldrick, G. M. (1997). SHELXL-97. University of G\"ottingen, Germany. Sheldrick, G. M. (1998). SHELXTL. Version 5.1. Bruker AXS Inc., Madison, Wisconson, USA. Spek, A. L. (1990). Acta Cryst. A46, C-34. ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; _publ_section_acknowledgements ; Support from the DFG and the Fonds der Chemischen Industrie is gratefully acknowledged. ; #========================================================================== data_pm12 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H31 Cl2 N P2 Pt S' _chemical_formula_weight 801.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' .1023 .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' .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P21/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 11.4712(19) _cell_length_b 16.585(3) _cell_length_c 17.909(3) _cell_angle_alpha 90.00 _cell_angle_beta 111.516(9) _cell_angle_gamma 90.00 _cell_volume 3169.8(9) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 966 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 24.94 _exptl_crystal_description 'plate' _exptl_crystal_colour 'colourless' _exptl_crystal_size_min 0.06 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_max 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.680 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1576 _exptl_absorpt_coefficient_mu 4.786 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SADABS (1996)' _exptl_absorpt_correction_T_min 0.358 _exptl_absorpt_correction_T_max 0.762 _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31456 _diffrn_reflns_av_R_equivalents 0.0493 _diffrn_reflns_av_sigmaI/netI 0.0459 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.44 _diffrn_reflns_theta_max 28.10 _reflns_number_total 7584 _reflns_number_gt 6462 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SMART' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.0310P)^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 7584 _refine_ls_number_parameters 361 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0370 _refine_ls_R_factor_gt 0.0289 _refine_ls_wR_factor_ref 0.0668 _refine_ls_wR_factor_gt 0.0640 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.362830(12) 0.358621(7) 0.301963(6) 0.01399(5) Uani 1 d . . . Cl1 Cl 0.40623(9) 0.47702(5) 0.24339(5) 0.0265(2) Uani 1 d . . . Cl2 Cl 0.15355(8) 0.39839(6) 0.27541(5) 0.0291(2) Uani 1 d . . . S1 S 0.67712(8) 0.02551(5) 0.52244(5) 0.01731(17) Uani 1 d . . . P1 P 0.36514(7) 0.24556(5) 0.36812(4) 0.01264(16) Uani 1 d . . . P2 P 0.55556(8) 0.30997(5) 0.34450(5) 0.01341(17) Uani 1 d . . . N1 N 0.5198(2) 0.22634(15) 0.38699(14) 0.0133(5) Uani 1 d . . . C1 C 0.6697(3) 0.36915(18) 0.42370(18) 0.0166(7) Uani 1 d . . . C2 C 0.7965(4) 0.3715(2) 0.4352(2) 0.0303(9) Uani 1 d . . . H2 H 0.8271 0.3434 0.3999 0.036 Uiso 1 calc R . . C3 C 0.8773(4) 0.4157(3) 0.4993(3) 0.0446(12) Uani 1 d . . . H3 H 0.9637 0.4187 0.5071 0.054 Uiso 1 calc R . . C4 C 0.8339(4) 0.4551(2) 0.5513(2) 0.0364(10) Uani 1 d . . . H4 H 0.8907 0.4848 0.5949 0.044 Uiso 1 calc R . . C5 C 0.7087(4) 0.4522(2) 0.5410(2) 0.0305(9) Uani 1 d . . . H5 H 0.6794 0.4791 0.5776 0.037 Uiso 1 calc R . . C6 C 0.6260(4) 0.4095(2) 0.47643(19) 0.0229(8) Uani 1 d . . . H6 H 0.5395 0.4078 0.4683 0.027 Uiso 1 calc R . . C7 C 0.6291(3) 0.27795(19) 0.27591(18) 0.0161(7) Uani 1 d . . . C8 C 0.6418(3) 0.1965(2) 0.26128(18) 0.0179(7) Uani 1 d . . . H8 H 0.6116 0.1565 0.2876 0.021 Uiso 1 calc R . . C9 C 0.6987(3) 0.1740(2) 0.20827(19) 0.0218(7) Uani 1 d . . . H9 H 0.7064 0.1185 0.1979 0.026 Uiso 1 calc R . . C10 C 0.7441(3) 0.2316(2) 0.1704(2) 0.0272(8) Uani 1 d . . . H10 H 0.7857 0.2155 0.1357 0.033 Uiso 1 calc R . . C11 C 0.7296(4) 0.3130(2) 0.1828(2) 0.0277(8) Uani 1 d . . . H11 H 0.7593 0.3526 0.1559 0.033 Uiso 1 calc R . . C12 C 0.6708(3) 0.3359(2) 0.2352(2) 0.0221(8) Uani 1 d . . . H12 H 0.6592 0.3915 0.2432 0.027 Uiso 1 calc R . . C13 C 0.6087(3) 0.17660(19) 0.45160(18) 0.0153(7) Uani 1 d . . . H13A H 0.6023 0.1915 0.5035 0.018 Uiso 1 calc R . . H13B H 0.6952 0.1884 0.4552 0.018 Uiso 1 calc R . . C14 C 0.5835(3) 0.08656(19) 0.43726(18) 0.0156(7) Uani 1 d . . . H14A H 0.6017 0.0702 0.3895 0.019 Uiso 1 calc R . . H14B H 0.4936 0.0760 0.4258 0.019 Uiso 1 calc R . . C15 C 0.8100(3) -0.0004(2) 0.4936(2) 0.0214(7) Uani 1 d . . . H15A H 0.8649 -0.0391 0.5330 0.026 Uiso 1 calc R . . H15B H 0.7786 -0.0271 0.4405 0.026 Uiso 1 calc R . . C16 C 0.8852(3) 0.0727(2) 0.4898(2) 0.0196(7) Uani 1 d . . . C17 C 0.8766(3) 0.1035(2) 0.4158(2) 0.0208(7) Uani 1 d . . . H17 H 0.8280 0.0761 0.3679 0.025 Uiso 1 calc R . . C18 C 0.9392(3) 0.1747(2) 0.4117(2) 0.0247(8) Uani 1 d . . . H18 H 0.9305 0.1967 0.3610 0.030 Uiso 1 calc R . . C19 C 1.0137(3) 0.2133(2) 0.4813(2) 0.0278(8) Uani 1 d . . . H19 H 1.0570 0.2614 0.4785 0.033 Uiso 1 calc R . . C20 C 1.0249(3) 0.1815(2) 0.5556(2) 0.0286(8) Uani 1 d . . . H20 H 1.0769 0.2076 0.6034 0.034 Uiso 1 calc R . . C21 C 0.9608(3) 0.1118(2) 0.5603(2) 0.0234(8) Uani 1 d . . . H21 H 0.9682 0.0908 0.6111 0.028 Uiso 1 calc R . . C22 C 0.3436(3) 0.25498(19) 0.46261(17) 0.0146(6) Uani 1 d . . . C23 C 0.3156(3) 0.3298(2) 0.48716(19) 0.0194(7) Uani 1 d . . . H23 H 0.3018 0.3752 0.4526 0.023 Uiso 1 calc R . . C24 C 0.3078(4) 0.3378(2) 0.5625(2) 0.0250(8) Uani 1 d . . . H24 H 0.2891 0.3887 0.5796 0.030 Uiso 1 calc R . . C25 C 0.3275(3) 0.2714(2) 0.61243(19) 0.0232(8) Uani 1 d . . . H25 H 0.3217 0.2770 0.6637 0.028 Uiso 1 calc R . . C26 C 0.3556(3) 0.1967(2) 0.58856(19) 0.0202(7) Uani 1 d . . . H26 H 0.3695 0.1515 0.6234 0.024 Uiso 1 calc R . . C27 C 0.3633(3) 0.1884(2) 0.51358(18) 0.0179(7) Uani 1 d . . . H27 H 0.3820 0.1374 0.4967 0.021 Uiso 1 calc R . . C28 C 0.2763(3) 0.15780(19) 0.31834(18) 0.0147(7) Uani 1 d . . . C29 C 0.1618(3) 0.1412(2) 0.3254(2) 0.0238(8) Uani 1 d . . . H29 H 0.1321 0.1747 0.3578 0.029 Uiso 1 calc R . . C30 C 0.0906(3) 0.0754(2) 0.2850(2) 0.0269(8) Uani 1 d . . . H30 H 0.0134 0.0633 0.2907 0.032 Uiso 1 calc R . . C31 C 0.1327(3) 0.0278(2) 0.2365(2) 0.0257(8) Uani 1 d . . . H31 H 0.0844 -0.0171 0.2091 0.031 Uiso 1 calc R . . C32 C 0.2451(3) 0.0456(2) 0.22781(19) 0.0197(7) Uani 1 d . . . H32 H 0.2725 0.0138 0.1933 0.024 Uiso 1 calc R . . C33 C 0.3175(3) 0.1097(2) 0.26924(18) 0.0162(7) Uani 1 d . . . H33 H 0.3955 0.1208 0.2642 0.019 Uiso 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 0.01893(8) 0.01041(7) 0.01211(6) 0.00098(4) 0.00508(5) 0.00359(5) Cl1 0.0430(5) 0.0133(4) 0.0247(4) 0.0064(3) 0.0142(4) 0.0033(4) Cl2 0.0237(5) 0.0364(6) 0.0239(4) 0.0009(4) 0.0049(3) 0.0152(4) S1 0.0186(4) 0.0135(4) 0.0212(4) 0.0052(3) 0.0090(3) 0.0038(3) P1 0.0144(4) 0.0107(4) 0.0134(3) 0.0002(3) 0.0058(3) 0.0015(3) P2 0.0170(4) 0.0094(4) 0.0141(3) 0.0001(3) 0.0059(3) -0.0003(3) N1 0.0145(14) 0.0113(14) 0.0152(12) 0.0017(10) 0.0069(10) 0.0012(11) C1 0.0242(18) 0.0072(16) 0.0147(14) 0.0010(11) 0.0028(13) -0.0034(13) C2 0.023(2) 0.022(2) 0.040(2) -0.0071(16) 0.0049(17) 0.0027(16) C3 0.023(2) 0.038(3) 0.058(3) -0.017(2) -0.001(2) -0.0027(19) C4 0.036(2) 0.025(2) 0.032(2) -0.0082(17) -0.0070(17) -0.0028(18) C5 0.049(3) 0.017(2) 0.0189(16) -0.0024(14) 0.0054(16) -0.0052(18) C6 0.031(2) 0.0174(19) 0.0206(16) -0.0031(13) 0.0093(15) -0.0049(15) C7 0.0172(17) 0.0134(17) 0.0149(14) -0.0017(12) 0.0025(12) -0.0011(13) C8 0.0189(17) 0.0175(18) 0.0173(15) 0.0008(13) 0.0069(13) -0.0025(14) C9 0.0241(19) 0.0211(19) 0.0220(16) -0.0028(14) 0.0105(14) -0.0003(16) C10 0.030(2) 0.036(2) 0.0231(17) -0.0001(15) 0.0182(15) -0.0025(17) C11 0.037(2) 0.025(2) 0.0266(18) 0.0041(15) 0.0179(16) -0.0096(17) C12 0.026(2) 0.0177(18) 0.0244(17) 0.0015(14) 0.0114(15) -0.0047(15) C13 0.0167(16) 0.0121(17) 0.0168(14) 0.0025(12) 0.0060(12) 0.0026(13) C14 0.0171(16) 0.0111(16) 0.0182(14) 0.0025(12) 0.0061(13) 0.0004(13) C15 0.0165(17) 0.0175(18) 0.0309(18) 0.0051(14) 0.0096(14) 0.0074(14) C16 0.0124(16) 0.0190(18) 0.0277(17) 0.0002(14) 0.0078(13) 0.0074(14) C17 0.0112(16) 0.026(2) 0.0258(17) -0.0004(14) 0.0076(13) 0.0068(14) C18 0.0199(19) 0.025(2) 0.0325(19) 0.0072(16) 0.0139(15) 0.0065(16) C19 0.0172(18) 0.023(2) 0.046(2) 0.0025(17) 0.0145(17) -0.0007(15) C20 0.0198(19) 0.030(2) 0.034(2) -0.0065(17) 0.0084(16) -0.0014(17) C21 0.0168(18) 0.025(2) 0.0277(18) -0.0005(15) 0.0073(14) 0.0023(15) C22 0.0153(16) 0.0138(17) 0.0149(14) -0.0007(12) 0.0057(12) 0.0023(13) C23 0.0255(19) 0.0144(17) 0.0193(15) -0.0004(13) 0.0094(14) -0.0016(15) C24 0.034(2) 0.0206(19) 0.0241(17) -0.0082(14) 0.0154(16) -0.0001(16) C25 0.029(2) 0.027(2) 0.0172(15) -0.0047(14) 0.0122(14) -0.0076(16) C26 0.0234(19) 0.0175(18) 0.0191(15) 0.0024(13) 0.0070(14) -0.0033(15) C27 0.0192(17) 0.0166(18) 0.0196(15) 0.0015(13) 0.0092(13) -0.0006(14) C28 0.0152(16) 0.0128(17) 0.0142(14) 0.0000(12) 0.0031(12) -0.0010(13) C29 0.0189(18) 0.030(2) 0.0247(17) -0.0065(15) 0.0111(15) -0.0015(15) C30 0.0171(18) 0.031(2) 0.0296(18) -0.0028(16) 0.0047(15) -0.0052(16) C31 0.026(2) 0.020(2) 0.0226(17) -0.0029(14) 0.0001(14) -0.0064(16) C32 0.028(2) 0.0119(17) 0.0170(15) 0.0015(12) 0.0058(14) 0.0045(14) C33 0.0166(17) 0.0143(17) 0.0155(14) 0.0015(12) 0.0033(13) 0.0046(13) _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 P2 2.2099(9) . ? Pt1 P1 2.2131(9) . ? Pt1 Cl1 2.3637(9) . ? Pt1 Cl2 2.3636(10) . ? S1 C14 1.818(3) . ? S1 C15 1.830(3) . ? P1 N1 1.710(3) . ? P1 C22 1.804(3) . ? P1 C28 1.813(3) . ? P1 P2 2.6017(12) . ? P2 N1 1.703(3) . ? P2 C7 1.806(3) . ? P2 C1 1.824(3) . ? N1 C13 1.481(4) . ? C1 C6 1.391(5) . ? C1 C2 1.393(5) . ? C2 C3 1.391(5) . ? C2 H2 0.9500 . ? C3 C4 1.373(6) . ? C3 H3 0.9500 . ? C4 C5 1.380(6) . ? C4 H4 0.9500 . ? C5 C6 1.391(5) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.393(4) . ? C7 C8 1.394(5) . ? C8 C9 1.386(5) . ? C8 H8 0.9500 . ? C9 C10 1.380(5) . ? C9 H9 0.9500 . ? C10 C11 1.387(5) . ? C10 H10 0.9500 . ? C11 C12 1.394(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.525(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.504(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.390(5) . ? C16 C21 1.401(5) . ? C17 C18 1.398(5) . ? C17 H17 0.9500 . ? C18 C19 1.383(5) . ? C18 H18 0.9500 . ? C19 C20 1.392(5) . ? C19 H19 0.9500 . ? C20 C21 1.389(5) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.394(4) . ? C22 C27 1.397(4) . ? C23 C24 1.390(4) . ? C23 H23 0.9500 . ? C24 C25 1.385(5) . ? C24 H24 0.9500 . ? C25 C26 1.386(5) . ? C25 H25 0.9500 . ? C26 C27 1.384(4) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C33 1.393(4) . ? C28 C29 1.393(5) . ? C29 C30 1.396(5) . ? C29 H29 0.9500 . ? C30 C31 1.386(5) . ? C30 H30 0.9500 . ? C31 C32 1.386(5) . ? C31 H31 0.9500 . ? C32 C33 1.384(5) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 72.06(3) . . ? P2 Pt1 Cl1 96.28(3) . . ? P1 Pt1 Cl1 168.06(3) . . ? P2 Pt1 Cl2 170.09(3) . . ? P1 Pt1 Cl2 98.98(3) . . ? Cl1 Pt1 Cl2 92.44(3) . . ? C14 S1 C15 101.02(15) . . ? N1 P1 C22 108.65(13) . . ? N1 P1 C28 107.65(14) . . ? C22 P1 C28 106.56(15) . . ? N1 P1 Pt1 94.11(9) . . ? C22 P1 Pt1 116.73(11) . . ? C28 P1 Pt1 121.52(10) . . ? N1 P1 P2 40.23(9) . . ? C22 P1 P2 121.92(11) . . ? C28 P1 P2 127.16(11) . . ? Pt1 P1 P2 53.91(3) . . ? N1 P2 C7 108.26(14) . . ? N1 P2 C1 108.22(13) . . ? C7 P2 C1 107.84(16) . . ? N1 P2 Pt1 94.41(9) . . ? C7 P2 Pt1 122.04(10) . . ? C1 P2 Pt1 114.43(12) . . ? N1 P2 P1 40.43(9) . . ? C7 P2 P1 128.25(11) . . ? C1 P2 P1 120.03(12) . . ? Pt1 P2 P1 54.03(3) . . ? C13 N1 P2 126.4(2) . . ? C13 N1 P1 128.7(2) . . ? P2 N1 P1 99.34(13) . . ? C6 C1 C2 120.2(3) . . ? C6 C1 P2 116.9(3) . . ? C2 C1 P2 122.9(3) . . ? C3 C2 C1 118.7(4) . . ? C3 C2 H2 120.6 . . ? C1 C2 H2 120.6 . . ? C4 C3 C2 120.9(4) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 120.8(4) . . ? C3 C4 H4 119.6 . . ? C5 C4 H4 119.6 . . ? C4 C5 C6 119.2(4) . . ? C4 C5 H5 120.4 . . ? C6 C5 H5 120.4 . . ? C5 C6 C1 120.3(4) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? C12 C7 C8 119.4(3) . . ? C12 C7 P2 119.3(3) . . ? C8 C7 P2 121.3(2) . . ? C9 C8 C7 119.9(3) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C10 C9 C8 120.5(3) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C9 C10 C11 120.4(3) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C12 119.3(3) . . ? C10 C11 H11 120.3 . . ? C12 C11 H11 120.3 . . ? C7 C12 C11 120.5(3) . . ? C7 C12 H12 119.8 . . ? C11 C12 H12 119.8 . . ? N1 C13 C14 112.3(2) . . ? N1 C13 H13A 109.1 . . ? C14 C13 H13A 109.1 . . ? N1 C13 H13B 109.1 . . ? C14 C13 H13B 109.1 . . ? H13A C13 H13B 107.9 . . ? C13 C14 S1 112.8(2) . . ? C13 C14 H14A 109.0 . . ? S1 C14 H14A 109.0 . . ? C13 C14 H14B 109.0 . . ? S1 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? C16 C15 S1 112.0(2) . . ? C16 C15 H15A 109.2 . . ? S1 C15 H15A 109.2 . . ? C16 C15 H15B 109.2 . . ? S1 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? C17 C16 C21 119.5(3) . . ? C17 C16 C15 119.9(3) . . ? C21 C16 C15 120.6(3) . . ? C16 C17 C18 120.1(3) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C19 C18 C17 120.2(3) . . ? C19 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C18 C19 C20 119.7(4) . . ? C18 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? C21 C20 C19 120.5(3) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C20 C21 C16 119.9(3) . . ? C20 C21 H21 120.1 . . ? C16 C21 H21 120.1 . . ? C23 C22 C27 119.9(3) . . ? C23 C22 P1 120.0(2) . . ? C27 C22 P1 120.0(2) . . ? C24 C23 C22 119.7(3) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C25 C24 C23 119.9(3) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C24 C25 C26 120.9(3) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C27 C26 C25 119.5(3) . . ? C27 C26 H26 120.3 . . ? C25 C26 H26 120.3 . . ? C26 C27 C22 120.2(3) . . ? C26 C27 H27 119.9 . . ? C22 C27 H27 119.9 . . ? C33 C28 C29 119.6(3) . . ? C33 C28 P1 120.7(3) . . ? C29 C28 P1 119.5(3) . . ? C28 C29 C30 119.9(3) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C31 C30 C29 120.0(3) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C32 120.1(3) . . ? C30 C31 H31 120.0 . . ? C32 C31 H31 120.0 . . ? C33 C32 C31 120.2(3) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C32 C33 C28 120.2(3) . . ? C32 C33 H33 119.9 . . ? C28 C33 H33 119.9 . . ? 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 N1 -1.84(9) . . . . ? Cl1 Pt1 P1 N1 -14.66(18) . . . . ? Cl2 Pt1 P1 N1 -177.48(9) . . . . ? P2 Pt1 P1 C22 111.43(12) . . . . ? Cl1 Pt1 P1 C22 98.61(18) . . . . ? Cl2 Pt1 P1 C22 -64.21(12) . . . . ? P2 Pt1 P1 C28 -115.45(13) . . . . ? Cl1 Pt1 P1 C28 -128.28(18) . . . . ? Cl2 Pt1 P1 C28 68.91(13) . . . . ? Cl1 Pt1 P1 P2 -12.82(15) . . . . ? Cl2 Pt1 P1 P2 -175.64(3) . . . . ? P1 Pt1 P2 N1 1.85(9) . . . . ? Cl1 Pt1 P2 N1 179.20(9) . . . . ? Cl2 Pt1 P2 N1 27.7(2) . . . . ? P1 Pt1 P2 C7 116.62(13) . . . . ? Cl1 Pt1 P2 C7 -66.02(13) . . . . ? Cl2 Pt1 P2 C7 142.5(2) . . . . ? P1 Pt1 P2 C1 -110.45(12) . . . . ? Cl1 Pt1 P2 C1 66.90(12) . . . . ? Cl2 Pt1 P2 C1 -84.6(2) . . . . ? Cl1 Pt1 P2 P1 177.35(3) . . . . ? Cl2 Pt1 P2 P1 25.86(18) . . . . ? C22 P1 P2 N1 81.20(18) . . . . ? C28 P1 P2 N1 -72.13(18) . . . . ? Pt1 P1 P2 N1 -177.16(14) . . . . ? N1 P1 P2 C7 71.94(19) . . . . ? C22 P1 P2 C7 153.14(18) . . . . ? C28 P1 P2 C7 -0.18(19) . . . . ? Pt1 P1 P2 C7 -105.22(14) . . . . ? N1 P1 P2 C1 -83.01(18) . . . . ? C22 P1 P2 C1 -1.82(18) . . . . ? C28 P1 P2 C1 -155.14(17) . . . . ? Pt1 P1 P2 C1 99.83(12) . . . . ? N1 P1 P2 Pt1 177.16(14) . . . . ? C22 P1 P2 Pt1 -101.64(13) . . . . ? C28 P1 P2 Pt1 105.03(13) . . . . ? C7 P2 N1 C13 76.6(3) . . . . ? C1 P2 N1 C13 -40.1(3) . . . . ? Pt1 P2 N1 C13 -157.6(2) . . . . ? P1 P2 N1 C13 -155.3(3) . . . . ? C7 P2 N1 P1 -128.16(14) . . . . ? C1 P2 N1 P1 115.21(15) . . . . ? Pt1 P2 N1 P1 -2.30(11) . . . . ? C22 P1 N1 C13 36.7(3) . . . . ? C28 P1 N1 C13 -78.3(3) . . . . ? Pt1 P1 N1 C13 156.7(2) . . . . ? P2 P1 N1 C13 154.4(3) . . . . ? C22 P1 N1 P2 -117.71(15) . . . . ? C28 P1 N1 P2 127.25(14) . . . . ? Pt1 P1 N1 P2 2.30(11) . . . . ? N1 P2 C1 C6 -72.2(3) . . . . ? C7 P2 C1 C6 170.9(3) . . . . ? Pt1 P2 C1 C6 31.6(3) . . . . ? P1 P2 C1 C6 -29.6(3) . . . . ? N1 P2 C1 C2 104.3(3) . . . . ? C7 P2 C1 C2 -12.6(3) . . . . ? Pt1 P2 C1 C2 -151.9(3) . . . . ? P1 P2 C1 C2 146.9(3) . . . . ? C6 C1 C2 C3 -1.0(6) . . . . ? P2 C1 C2 C3 -177.4(3) . . . . ? C1 C2 C3 C4 1.2(7) . . . . ? C2 C3 C4 C5 -0.4(7) . . . . ? C3 C4 C5 C6 -0.8(6) . . . . ? C4 C5 C6 C1 1.0(5) . . . . ? C2 C1 C6 C5 -0.1(5) . . . . ? P2 C1 C6 C5 176.5(3) . . . . ? N1 P2 C7 C12 -178.0(3) . . . . ? C1 P2 C7 C12 -61.2(3) . . . . ? Pt1 P2 C7 C12 74.4(3) . . . . ? P1 P2 C7 C12 141.5(2) . . . . ? N1 P2 C7 C8 3.7(3) . . . . ? C1 P2 C7 C8 120.6(3) . . . . ? Pt1 P2 C7 C8 -103.9(3) . . . . ? P1 P2 C7 C8 -36.8(3) . . . . ? C12 C7 C8 C9 1.7(5) . . . . ? P2 C7 C8 C9 180.0(2) . . . . ? C7 C8 C9 C10 0.7(5) . . . . ? C8 C9 C10 C11 -2.3(5) . . . . ? C9 C10 C11 C12 1.4(6) . . . . ? C8 C7 C12 C11 -2.7(5) . . . . ? P2 C7 C12 C11 179.0(3) . . . . ? C10 C11 C12 C7 1.1(5) . . . . ? P2 N1 C13 C14 -138.6(2) . . . . ? P1 N1 C13 C14 73.3(3) . . . . ? N1 C13 C14 S1 -171.9(2) . . . . ? C15 S1 C14 C13 -94.9(2) . . . . ? C14 S1 C15 C16 64.9(3) . . . . ? S1 C15 C16 C17 -105.9(3) . . . . ? S1 C15 C16 C21 71.8(4) . . . . ? C21 C16 C17 C18 -2.4(5) . . . . ? C15 C16 C17 C18 175.4(3) . . . . ? C16 C17 C18 C19 2.4(5) . . . . ? C17 C18 C19 C20 -0.8(5) . . . . ? C18 C19 C20 C21 -0.8(6) . . . . ? C19 C20 C21 C16 0.7(6) . . . . ? C17 C16 C21 C20 0.9(5) . . . . ? C15 C16 C21 C20 -176.9(3) . . . . ? N1 P1 C22 C23 110.5(3) . . . . ? C28 P1 C22 C23 -133.8(3) . . . . ? Pt1 P1 C22 C23 5.7(3) . . . . ? P2 P1 C22 C23 68.1(3) . . . . ? N1 P1 C22 C27 -65.3(3) . . . . ? C28 P1 C22 C27 50.5(3) . . . . ? Pt1 P1 C22 C27 -170.0(2) . . . . ? P2 P1 C22 C27 -107.6(3) . . . . ? C27 C22 C23 C24 0.2(5) . . . . ? P1 C22 C23 C24 -175.5(3) . . . . ? C22 C23 C24 C25 -0.2(5) . . . . ? C23 C24 C25 C26 0.3(6) . . . . ? C24 C25 C26 C27 -0.4(5) . . . . ? C25 C26 C27 C22 0.4(5) . . . . ? C23 C22 C27 C26 -0.3(5) . . . . ? P1 C22 C27 C26 175.4(3) . . . . ? N1 P1 C28 C33 -30.6(3) . . . . ? C22 P1 C28 C33 -147.0(3) . . . . ? Pt1 P1 C28 C33 75.8(3) . . . . ? P2 P1 C28 C33 9.6(3) . . . . ? N1 P1 C28 C29 153.3(3) . . . . ? C22 P1 C28 C29 36.9(3) . . . . ? Pt1 P1 C28 C29 -100.2(3) . . . . ? P2 P1 C28 C29 -166.5(2) . . . . ? C33 C28 C29 C30 1.6(5) . . . . ? P1 C28 C29 C30 177.7(3) . . . . ? C28 C29 C30 C31 -1.4(5) . . . . ? C29 C30 C31 C32 -0.3(5) . . . . ? C30 C31 C32 C33 1.8(5) . . . . ? C31 C32 C33 C28 -1.6(5) . . . . ? C29 C28 C33 C32 -0.1(5) . . . . ? P1 C28 C33 C32 -176.2(2) . . . . ? _diffrn_measured_fraction_theta_max .949 _diffrn_reflns_theta_full 28.10 _diffrn_measured_fraction_theta_full .949 _refine_diff_density_max 1.532 _refine_diff_density_min -.592 _refine_diff_density_rms .130 data_pm16 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'compound 9b' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H31 Co2 N O7 P2 Pt S' _chemical_formula_weight 1044.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' .3494 .9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' .1023 .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' .1246 .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 Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 20.0857(19) _cell_length_b 19.929(2) _cell_length_c 19.9610(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7990.1(13) _cell_formula_units_Z 8 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 5356 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 29.26 _exptl_crystal_description 'rod' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.737 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4096 _exptl_absorpt_coefficient_mu 4.495 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.280 _exptl_absorpt_correction_T_max 0.615 _exptl_absorpt_process_details 'SADABS (1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52751 _diffrn_reflns_av_R_equivalents 0.0565 _diffrn_reflns_av_sigmaI/netI 0.0477 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 29.62 _reflns_number_total 11065 _reflns_number_gt 8578 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SMART' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^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 11065 _refine_ls_number_parameters 487 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0525 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.0790 _refine_ls_wR_factor_gt 0.0723 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.013 _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 0.401400(6) 0.216345(6) 0.482596(6) 0.01455(4) Uani 1 1 d . . . Co1 Co 0.34258(2) 0.12661(2) 0.55261(2) 0.01887(10) Uani 1 1 d . . . Co2 Co 0.31637(2) 0.25057(2) 0.57055(2) 0.01952(10) Uani 1 1 d . . . S1 S 0.61192(5) 0.31935(5) 0.22639(5) 0.0306(2) Uani 1 1 d . . . P1 P 0.46354(4) 0.17679(4) 0.39802(4) 0.01545(17) Uani 1 1 d . . . P2 P 0.43541(4) 0.30305(4) 0.42036(4) 0.01485(17) Uani 1 1 d . . . O1 O 0.39230(14) 0.37436(15) 0.58207(14) 0.0363(7) Uani 1 1 d . . . O2 O 0.22784(15) 0.25902(16) 0.45176(16) 0.0414(8) Uani 1 1 d . . . O3 O 0.23019(17) 0.26777(18) 0.68713(17) 0.0531(9) Uani 1 1 d . . . O4 O 0.41518(14) 0.19381(16) 0.66031(15) 0.0377(7) Uani 1 1 d . . . O5 O 0.27840(14) 0.10500(15) 0.42118(14) 0.0356(7) Uani 1 1 d . . . O6 O 0.24972(15) 0.05692(17) 0.64214(15) 0.0453(8) Uani 1 1 d . . . O7 O 0.46005(15) 0.03983(16) 0.55322(18) 0.0513(9) Uani 1 1 d . . . N1 N 0.46882(13) 0.25335(14) 0.35974(14) 0.0163(6) Uani 1 1 d . . . C1 C 0.37771(18) 0.1910(2) 0.61501(18) 0.0236(8) Uani 1 1 d . . . C2 C 0.36333(19) 0.3249(2) 0.57611(18) 0.0253(8) Uani 1 1 d . . . C3 C 0.2619(2) 0.2549(2) 0.4976(2) 0.0281(8) Uani 1 1 d . . . C4 C 0.2620(2) 0.2597(2) 0.6406(2) 0.0315(9) Uani 1 1 d . . . C5 C 0.30317(18) 0.11533(19) 0.47204(19) 0.0253(8) Uani 1 1 d . . . C6 C 0.2857(2) 0.0846(2) 0.6076(2) 0.0296(9) Uani 1 1 d . . . C7 C 0.41397(19) 0.0743(2) 0.5528(2) 0.0275(8) Uani 1 1 d . . . C8 C 0.50054(17) 0.36069(17) 0.44556(16) 0.0185(7) Uani 1 1 d . . . C9 C 0.5104(2) 0.42138(19) 0.4128(2) 0.0292(9) Uani 1 1 d . . . H9 H 0.4791 0.4364 0.3804 0.035 Uiso 1 1 calc R . . C10 C 0.5663(2) 0.4601(2) 0.4277(2) 0.0366(10) Uani 1 1 d . . . H10 H 0.5728 0.5018 0.4055 0.044 Uiso 1 1 calc R . . C11 C 0.6122(2) 0.4384(2) 0.4744(2) 0.0325(9) Uani 1 1 d . . . H11 H 0.6505 0.4648 0.4837 0.039 Uiso 1 1 calc R . . C12 C 0.60240(19) 0.3782(2) 0.5077(2) 0.0311(9) Uani 1 1 d . . . H12 H 0.6339 0.3634 0.5399 0.037 Uiso 1 1 calc R . . C13 C 0.54639(19) 0.3396(2) 0.49385(18) 0.0259(8) Uani 1 1 d . . . H13 H 0.5393 0.2988 0.5173 0.031 Uiso 1 1 calc R . . C14 C 0.36987(16) 0.35410(17) 0.38351(17) 0.0173(7) Uani 1 1 d . . . C15 C 0.34436(18) 0.40739(19) 0.42043(19) 0.0267(8) Uani 1 1 d . . . H15 H 0.3650 0.4202 0.4613 0.032 Uiso 1 1 calc R . . C16 C 0.2888(2) 0.4419(2) 0.3978(2) 0.0325(9) Uani 1 1 d . . . H16 H 0.2716 0.4783 0.4230 0.039 Uiso 1 1 calc R . . C17 C 0.25862(19) 0.4234(2) 0.3389(2) 0.0339(10) Uani 1 1 d . . . H17 H 0.2201 0.4466 0.3240 0.041 Uiso 1 1 calc R . . C18 C 0.28390(19) 0.3714(2) 0.3013(2) 0.0320(9) Uani 1 1 d . . . H18 H 0.2633 0.3595 0.2601 0.038 Uiso 1 1 calc R . . C19 C 0.33964(18) 0.3362(2) 0.32336(19) 0.0271(8) Uani 1 1 d . . . H19 H 0.3569 0.3001 0.2975 0.033 Uiso 1 1 calc R . . C20 C 0.50039(17) 0.27669(18) 0.29655(17) 0.0207(7) Uani 1 1 d . . . H20A H 0.4823 0.3214 0.2850 0.025 Uiso 1 1 calc R . . H20B H 0.4882 0.2455 0.2600 0.025 Uiso 1 1 calc R . . C21 C 0.57580(18) 0.28132(18) 0.30042(18) 0.0223(7) Uani 1 1 d . . . H21A H 0.5944 0.2357 0.3062 0.027 Uiso 1 1 calc R . . H21B H 0.5883 0.3081 0.3402 0.027 Uiso 1 1 calc R . . C22 C 0.5845(2) 0.2634(2) 0.1594(2) 0.0351(10) Uani 1 1 d . . . H22A H 0.5369 0.2721 0.1504 0.042 Uiso 1 1 calc R . . H22B H 0.6096 0.2745 0.1182 0.042 Uiso 1 1 calc R . . C23 C 0.59316(18) 0.1898(2) 0.17365(18) 0.0267(8) Uani 1 1 d . . . C24 C 0.53786(19) 0.1469(2) 0.17494(18) 0.0349(10) Uani 1 1 d . . . H24 H 0.4946 0.1648 0.1677 0.042 Uiso 1 1 calc R . . C25 C 0.5454(2) 0.0789(2) 0.1867(2) 0.0395(11) Uani 1 1 d . . . H25 H 0.5073 0.0507 0.1876 0.047 Uiso 1 1 calc R . . C26 C 0.6078(2) 0.0516(2) 0.1971(2) 0.0384(11) Uani 1 1 d . . . H26 H 0.6128 0.0049 0.2053 0.046 Uiso 1 1 calc R . . C27 C 0.6636(2) 0.0936(2) 0.19558(19) 0.0320(9) Uani 1 1 d . . . H27 H 0.7067 0.0752 0.2023 0.038 Uiso 1 1 calc R . . C28 C 0.65647(18) 0.1614(2) 0.18438(17) 0.0257(8) Uani 1 1 d . . . H28 H 0.6948 0.1894 0.1839 0.031 Uiso 1 1 calc R . . C29 C 0.42807(16) 0.11914(18) 0.33738(16) 0.0178(7) Uani 1 1 d . . . C30 C 0.38393(18) 0.1415(2) 0.28851(18) 0.0258(8) Uani 1 1 d . . . H30 H 0.3741 0.1879 0.2847 0.031 Uiso 1 1 calc R . . C31 C 0.35400(19) 0.0954(2) 0.24505(19) 0.0310(9) Uani 1 1 d . . . H31 H 0.3239 0.1106 0.2117 0.037 Uiso 1 1 calc R . . C32 C 0.3681(2) 0.0278(2) 0.2505(2) 0.0335(10) Uani 1 1 d . . . H32 H 0.3483 -0.0033 0.2204 0.040 Uiso 1 1 calc R . . C33 C 0.41134(19) 0.0053(2) 0.2999(2) 0.0324(10) Uani 1 1 d . . . H33 H 0.4206 -0.0413 0.3038 0.039 Uiso 1 1 calc R . . C34 C 0.44116(18) 0.05047(19) 0.3439(2) 0.0263(8) Uani 1 1 d . . . H34 H 0.4702 0.0348 0.3781 0.032 Uiso 1 1 calc R . . C35 C 0.54553(16) 0.14293(16) 0.41657(17) 0.0171(7) Uani 1 1 d . . . C36 C 0.56761(19) 0.14301(18) 0.48300(18) 0.0234(8) Uani 1 1 d . . . H36 H 0.5399 0.1608 0.5173 0.028 Uiso 1 1 calc R . . C37 C 0.6300(2) 0.1171(2) 0.4992(2) 0.0307(9) Uani 1 1 d . . . H37 H 0.6446 0.1167 0.5445 0.037 Uiso 1 1 calc R . . C38 C 0.67069(19) 0.0921(2) 0.4493(2) 0.0310(9) Uani 1 1 d . . . H38 H 0.7133 0.0746 0.4606 0.037 Uiso 1 1 calc R . . C39 C 0.65020(19) 0.09208(19) 0.3829(2) 0.0284(8) Uani 1 1 d . . . H39 H 0.6787 0.0754 0.3488 0.034 Uiso 1 1 calc R . . C40 C 0.58717(17) 0.11685(18) 0.36672(19) 0.0218(7) Uani 1 1 d . . . H40 H 0.5724 0.1160 0.3215 0.026 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 0.01599(7) 0.01390(6) 0.01377(7) 0.00091(5) 0.00063(5) -0.00041(5) Co1 0.0198(2) 0.0167(2) 0.0201(2) 0.00343(19) 0.00053(19) -0.00222(18) Co2 0.0195(2) 0.0197(2) 0.0194(2) -0.00253(19) 0.00332(19) -0.00044(19) S1 0.0281(5) 0.0253(5) 0.0385(6) 0.0119(4) 0.0109(4) 0.0003(4) P1 0.0170(4) 0.0127(4) 0.0166(4) -0.0010(3) -0.0006(3) -0.0001(3) P2 0.0178(4) 0.0129(4) 0.0138(4) 0.0003(3) -0.0001(3) 0.0004(3) O1 0.0494(19) 0.0299(16) 0.0298(15) -0.0010(13) 0.0025(13) -0.0163(13) O2 0.0388(17) 0.0408(18) 0.0446(18) -0.0065(15) -0.0190(15) 0.0111(14) O3 0.056(2) 0.057(2) 0.046(2) 0.0010(17) 0.0325(17) 0.0026(17) O4 0.0382(17) 0.0422(18) 0.0326(16) 0.0034(14) -0.0164(13) -0.0048(14) O5 0.0388(17) 0.0338(17) 0.0342(16) -0.0050(13) -0.0104(13) -0.0108(13) O6 0.0457(19) 0.049(2) 0.0408(17) 0.0095(16) 0.0137(15) -0.0150(15) O7 0.0390(18) 0.0380(19) 0.077(2) 0.0201(18) 0.0079(18) 0.0150(15) N1 0.0188(14) 0.0124(14) 0.0175(14) 0.0004(11) 0.0019(11) -0.0004(11) C1 0.0232(18) 0.029(2) 0.0191(18) 0.0028(15) 0.0000(15) -0.0068(15) C2 0.027(2) 0.029(2) 0.0196(18) 0.0002(15) 0.0015(15) -0.0015(16) C3 0.027(2) 0.024(2) 0.033(2) -0.0045(16) -0.0008(17) 0.0055(16) C4 0.028(2) 0.029(2) 0.038(2) -0.0002(18) 0.0120(18) -0.0024(17) C5 0.0238(19) 0.0198(18) 0.032(2) 0.0006(15) 0.0042(16) -0.0025(14) C6 0.033(2) 0.027(2) 0.030(2) 0.0023(17) 0.0021(18) -0.0047(17) C7 0.027(2) 0.023(2) 0.032(2) 0.0066(17) 0.0021(17) -0.0006(15) C8 0.0206(17) 0.0164(17) 0.0187(17) -0.0031(13) 0.0012(14) -0.0001(13) C9 0.034(2) 0.0200(19) 0.034(2) 0.0045(16) -0.0068(18) -0.0043(16) C10 0.044(3) 0.021(2) 0.044(2) 0.0065(18) -0.007(2) -0.0120(18) C11 0.029(2) 0.031(2) 0.037(2) -0.0082(18) -0.0023(18) -0.0128(17) C12 0.030(2) 0.039(2) 0.025(2) 0.0025(17) -0.0077(17) -0.0063(17) C13 0.030(2) 0.024(2) 0.0236(18) 0.0058(15) -0.0015(16) -0.0071(16) C14 0.0153(16) 0.0162(16) 0.0203(17) 0.0052(13) 0.0004(13) 0.0006(13) C15 0.032(2) 0.026(2) 0.0225(18) 0.0015(15) -0.0010(16) 0.0058(16) C16 0.031(2) 0.027(2) 0.040(2) 0.0041(18) 0.0060(19) 0.0146(17) C17 0.024(2) 0.030(2) 0.047(3) 0.0130(19) -0.0046(19) 0.0074(16) C18 0.026(2) 0.035(2) 0.034(2) 0.0048(18) -0.0132(17) 0.0003(17) C19 0.0257(19) 0.026(2) 0.030(2) 0.0018(16) -0.0052(16) 0.0001(15) C20 0.0233(18) 0.0184(18) 0.0204(17) -0.0007(14) 0.0025(15) -0.0004(14) C21 0.0227(17) 0.0204(18) 0.0236(18) 0.0001(14) 0.0013(15) -0.0020(14) C22 0.031(2) 0.052(3) 0.022(2) 0.0094(19) 0.0068(17) 0.0131(19) C23 0.0247(19) 0.042(2) 0.0133(17) -0.0050(16) 0.0029(15) 0.0018(17) C24 0.0218(19) 0.060(3) 0.023(2) -0.015(2) 0.0040(16) -0.0008(19) C25 0.033(2) 0.051(3) 0.035(2) -0.024(2) 0.0096(19) -0.011(2) C26 0.047(3) 0.032(2) 0.036(2) -0.0160(19) 0.012(2) -0.007(2) C27 0.031(2) 0.036(2) 0.029(2) -0.0065(18) 0.0051(17) 0.0020(18) C28 0.0228(18) 0.034(2) 0.0206(18) -0.0061(16) 0.0013(15) -0.0010(15) C29 0.0157(16) 0.0205(17) 0.0172(16) -0.0031(13) 0.0023(13) -0.0039(13) C30 0.0266(19) 0.026(2) 0.0248(19) -0.0014(16) -0.0035(16) -0.0053(15) C31 0.032(2) 0.038(2) 0.0223(19) -0.0007(17) -0.0024(17) -0.0148(18) C32 0.033(2) 0.040(2) 0.027(2) -0.0150(18) 0.0070(18) -0.0222(19) C33 0.033(2) 0.0180(19) 0.046(3) -0.0106(17) 0.0080(19) -0.0094(16) C34 0.0228(19) 0.0203(19) 0.036(2) -0.0007(16) -0.0020(16) -0.0032(15) C35 0.0157(16) 0.0116(15) 0.0242(17) -0.0002(13) -0.0020(13) 0.0015(12) C36 0.0266(19) 0.0192(18) 0.0243(19) 0.0002(15) -0.0033(16) 0.0006(14) C37 0.032(2) 0.027(2) 0.033(2) 0.0025(17) -0.0145(18) 0.0008(17) C38 0.0221(19) 0.026(2) 0.045(2) 0.0025(19) -0.0045(18) 0.0037(16) C39 0.026(2) 0.0217(19) 0.037(2) 0.0038(17) 0.0036(17) 0.0037(15) C40 0.0237(18) 0.0172(17) 0.0244(18) 0.0008(14) 0.0010(15) 0.0004(14) _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 P2 2.2351(9) . ? Pt1 P1 2.2427(9) . ? Pt1 Co2 2.5426(5) . ? Pt1 Co1 2.5587(5) . ? Co1 C7 1.772(4) . ? Co1 C6 1.792(4) . ? Co1 C5 1.807(4) . ? Co1 C1 1.922(4) . ? Co1 Co2 2.5511(7) . ? Co2 C2 1.759(4) . ? Co2 C4 1.784(4) . ? Co2 C3 1.823(4) . ? Co2 C1 1.928(4) . ? S1 C21 1.812(4) . ? S1 C22 1.826(5) . ? P1 N1 1.710(3) . ? P1 C29 1.815(3) . ? P1 C35 1.818(3) . ? P1 P2 2.6172(12) . ? P2 N1 1.702(3) . ? P2 C8 1.812(3) . ? P2 C14 1.819(3) . ? O1 C2 1.151(4) . ? O2 C3 1.146(5) . ? O3 C4 1.138(5) . ? O4 C1 1.178(4) . ? O5 C5 1.149(4) . ? O6 C6 1.141(4) . ? O7 C7 1.153(5) . ? N1 C20 1.487(4) . ? C8 C9 1.389(5) . ? C8 C13 1.398(5) . ? C9 C10 1.394(5) . ? C9 H9 0.9500 . ? C10 C11 1.381(6) . ? C10 H10 0.9500 . ? C11 C12 1.385(6) . ? C11 H11 0.9500 . ? C12 C13 1.391(5) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C15 1.391(5) . ? C14 C19 1.392(5) . ? C15 C16 1.386(5) . ? C15 H15 0.9500 . ? C16 C17 1.373(6) . ? C16 H16 0.9500 . ? C17 C18 1.377(6) . ? C17 H17 0.9500 . ? C18 C19 1.393(5) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.519(5) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.504(6) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.401(6) . ? C23 C28 1.408(5) . ? C24 C25 1.384(6) . ? C24 H24 0.9500 . ? C25 C26 1.383(6) . ? C25 H25 0.9500 . ? C26 C27 1.398(6) . ? C26 H26 0.9500 . ? C27 C28 1.377(6) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C30 1.391(5) . ? C29 C34 1.400(5) . ? C30 C31 1.399(5) . ? C30 H30 0.9500 . ? C31 C32 1.381(6) . ? C31 H31 0.9500 . ? C32 C33 1.389(6) . ? C32 H32 0.9500 . ? C33 C34 1.393(5) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.398(5) . ? C35 C40 1.400(5) . ? C36 C37 1.394(5) . ? C36 H36 0.9500 . ? C37 C38 1.381(6) . ? C37 H37 0.9500 . ? C38 C39 1.388(6) . ? C38 H38 0.9500 . ? C39 C40 1.397(5) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 71.53(3) . . ? P2 Pt1 Co2 112.44(3) . . ? P1 Pt1 Co2 171.10(2) . . ? P2 Pt1 Co1 170.07(2) . . ? P1 Pt1 Co1 114.99(3) . . ? Co2 Pt1 Co1 60.010(16) . . ? C7 Co1 C6 103.90(18) . . ? C7 Co1 C5 106.46(18) . . ? C6 Co1 C5 101.97(17) . . ? C7 Co1 C1 95.39(18) . . ? C6 Co1 C1 98.58(17) . . ? C5 Co1 C1 145.15(17) . . ? C7 Co1 Co2 137.38(13) . . ? C6 Co1 Co2 103.57(13) . . ? C5 Co1 Co2 98.92(12) . . ? C1 Co1 Co2 48.59(12) . . ? C7 Co1 Pt1 92.21(12) . . ? C6 Co1 Pt1 162.82(13) . . ? C5 Co1 Pt1 78.64(12) . . ? C1 Co1 Pt1 73.62(11) . . ? Co2 Co1 Pt1 59.681(16) . . ? C2 Co2 C4 101.13(18) . . ? C2 Co2 C3 109.40(18) . . ? C4 Co2 C3 104.65(19) . . ? C2 Co2 C1 98.44(17) . . ? C4 Co2 C1 95.38(18) . . ? C3 Co2 C1 141.30(17) . . ? C2 Co2 Pt1 84.79(12) . . ? C4 Co2 Pt1 168.56(14) . . ? C3 Co2 Pt1 82.22(12) . . ? C1 Co2 Pt1 73.93(11) . . ? C2 Co2 Co1 135.51(13) . . ? C4 Co2 Co1 109.60(14) . . ? C3 Co2 Co1 93.31(13) . . ? C1 Co2 Co1 48.41(11) . . ? Pt1 Co2 Co1 60.309(15) . . ? C21 S1 C22 102.76(18) . . ? N1 P1 C29 106.93(15) . . ? N1 P1 C35 111.47(14) . . ? C29 P1 C35 104.87(16) . . ? N1 P1 Pt1 93.28(10) . . ? C29 P1 Pt1 120.41(11) . . ? C35 P1 Pt1 118.77(11) . . ? N1 P1 P2 39.78(10) . . ? C29 P1 P2 129.61(12) . . ? C35 P1 P2 121.18(11) . . ? Pt1 P1 P2 54.10(3) . . ? N1 P2 C8 106.37(15) . . ? N1 P2 C14 108.87(15) . . ? C8 P2 C14 106.26(16) . . ? N1 P2 Pt1 93.77(10) . . ? C8 P2 Pt1 123.81(12) . . ? C14 P2 Pt1 115.84(11) . . ? N1 P2 P1 40.01(10) . . ? C8 P2 P1 120.07(12) . . ? C14 P2 P1 128.68(12) . . ? Pt1 P2 P1 54.37(3) . . ? C20 N1 P2 126.1(2) . . ? C20 N1 P1 133.2(2) . . ? P2 N1 P1 100.21(15) . . ? O4 C1 Co1 139.8(3) . . ? O4 C1 Co2 137.1(3) . . ? Co1 C1 Co2 83.01(14) . . ? O1 C2 Co2 177.0(4) . . ? O2 C3 Co2 178.6(4) . . ? O3 C4 Co2 175.8(4) . . ? O5 C5 Co1 176.8(3) . . ? O6 C6 Co1 178.9(4) . . ? O7 C7 Co1 179.3(4) . . ? C9 C8 C13 119.5(3) . . ? C9 C8 P2 121.6(3) . . ? C13 C8 P2 118.5(3) . . ? C8 C9 C10 119.8(4) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C11 C10 C9 120.5(4) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C10 C11 C12 120.0(4) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C11 C12 C13 119.9(4) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 C8 120.2(4) . . ? C12 C13 H13 119.9 . . ? C8 C13 H13 119.9 . . ? C15 C14 C19 119.5(3) . . ? C15 C14 P2 118.7(3) . . ? C19 C14 P2 121.4(3) . . ? C16 C15 C14 120.1(4) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 120.1(4) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C16 C17 C18 120.4(4) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C17 C18 C19 120.2(4) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C14 C19 C18 119.7(4) . . ? C14 C19 H19 120.2 . . ? C18 C19 H19 120.2 . . ? N1 C20 C21 113.7(3) . . ? N1 C20 H20A 108.8 . . ? C21 C20 H20A 108.8 . . ? N1 C20 H20B 108.8 . . ? C21 C20 H20B 108.8 . . ? H20A C20 H20B 107.7 . . ? C20 C21 S1 112.5(3) . . ? C20 C21 H21A 109.1 . . ? S1 C21 H21A 109.1 . . ? C20 C21 H21B 109.1 . . ? S1 C21 H21B 109.1 . . ? H21A C21 H21B 107.8 . . ? C23 C22 S1 115.0(3) . . ? C23 C22 H22A 108.5 . . ? S1 C22 H22A 108.5 . . ? C23 C22 H22B 108.5 . . ? S1 C22 H22B 108.5 . . ? H22A C22 H22B 107.5 . . ? C24 C23 C28 117.9(4) . . ? C24 C23 C22 120.4(4) . . ? C28 C23 C22 121.6(4) . . ? C25 C24 C23 120.9(4) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C26 C25 C24 120.6(4) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C27 119.2(4) . . ? C25 C26 H26 120.4 . . ? C27 C26 H26 120.4 . . ? C28 C27 C26 120.5(4) . . ? C28 C27 H27 119.7 . . ? C26 C27 H27 119.7 . . ? C27 C28 C23 120.8(4) . . ? C27 C28 H28 119.6 . . ? C23 C28 H28 119.6 . . ? C30 C29 C34 119.8(3) . . ? C30 C29 P1 121.0(3) . . ? C34 C29 P1 118.9(3) . . ? C29 C30 C31 119.9(4) . . ? C29 C30 H30 120.0 . . ? C31 C30 H30 120.0 . . ? C32 C31 C30 120.2(4) . . ? C32 C31 H31 119.9 . . ? C30 C31 H31 119.9 . . ? C31 C32 C33 119.9(4) . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C32 C33 C34 120.5(4) . . ? C32 C33 H33 119.8 . . ? C34 C33 H33 119.8 . . ? C33 C34 C29 119.5(4) . . ? C33 C34 H34 120.2 . . ? C29 C34 H34 120.2 . . ? C36 C35 C40 119.0(3) . . ? C36 C35 P1 118.7(3) . . ? C40 C35 P1 122.3(3) . . ? C37 C36 C35 120.3(4) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C38 C37 C36 119.9(4) . . ? C38 C37 H37 120.1 . . ? C36 C37 H37 120.1 . . ? C37 C38 C39 120.9(4) . . ? C37 C38 H38 119.6 . . ? C39 C38 H38 119.6 . . ? C38 C39 C40 119.3(4) . . ? C38 C39 H39 120.3 . . ? C40 C39 H39 120.3 . . ? C39 C40 C35 120.6(3) . . ? C39 C40 H40 119.7 . . ? C35 C40 H40 119.7 . . ? 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 Co1 C7 171.65(19) . . . . ? P1 Pt1 Co1 C7 42.15(14) . . . . ? Co2 Pt1 Co1 C7 -146.16(14) . . . . ? P2 Pt1 Co1 C6 -28.5(5) . . . . ? P1 Pt1 Co1 C6 -158.0(4) . . . . ? Co2 Pt1 Co1 C6 13.7(4) . . . . ? P2 Pt1 Co1 C5 65.30(19) . . . . ? P1 Pt1 Co1 C5 -64.20(13) . . . . ? Co2 Pt1 Co1 C5 107.50(12) . . . . ? P2 Pt1 Co1 C1 -93.38(19) . . . . ? P1 Pt1 Co1 C1 137.12(12) . . . . ? Co2 Pt1 Co1 C1 -51.18(12) . . . . ? P2 Pt1 Co1 Co2 -42.20(15) . . . . ? P1 Pt1 Co1 Co2 -171.69(3) . . . . ? P2 Pt1 Co2 C2 -35.97(13) . . . . ? P1 Pt1 Co2 C2 -151.0(2) . . . . ? Co1 Pt1 Co2 C2 151.23(12) . . . . ? P2 Pt1 Co2 C4 -157.8(7) . . . . ? P1 Pt1 Co2 C4 87.2(7) . . . . ? Co1 Pt1 Co2 C4 29.4(7) . . . . ? P2 Pt1 Co2 C3 74.47(14) . . . . ? P1 Pt1 Co2 C3 -40.5(2) . . . . ? Co1 Pt1 Co2 C3 -98.34(14) . . . . ? P2 Pt1 Co2 C1 -136.32(12) . . . . ? P1 Pt1 Co2 C1 108.7(2) . . . . ? Co1 Pt1 Co2 C1 50.87(12) . . . . ? P2 Pt1 Co2 Co1 172.80(3) . . . . ? P1 Pt1 Co2 Co1 57.81(17) . . . . ? C7 Co1 Co2 C2 12.1(3) . . . . ? C6 Co1 Co2 C2 141.0(2) . . . . ? C5 Co1 Co2 C2 -114.3(2) . . . . ? C1 Co1 Co2 C2 51.4(2) . . . . ? Pt1 Co1 Co2 C2 -43.16(17) . . . . ? C7 Co1 Co2 C4 -118.8(2) . . . . ? C6 Co1 Co2 C4 10.1(2) . . . . ? C5 Co1 Co2 C4 114.77(19) . . . . ? C1 Co1 Co2 C4 -79.5(2) . . . . ? Pt1 Co1 Co2 C4 -174.06(15) . . . . ? C7 Co1 Co2 C3 134.4(2) . . . . ? C6 Co1 Co2 C3 -96.77(18) . . . . ? C5 Co1 Co2 C3 7.94(17) . . . . ? C1 Co1 Co2 C3 173.70(19) . . . . ? Pt1 Co1 Co2 C3 79.10(13) . . . . ? C7 Co1 Co2 C1 -39.3(2) . . . . ? C6 Co1 Co2 C1 89.53(19) . . . . ? C5 Co1 Co2 C1 -165.77(18) . . . . ? Pt1 Co1 Co2 C1 -94.60(14) . . . . ? C7 Co1 Co2 Pt1 55.28(19) . . . . ? C6 Co1 Co2 Pt1 -175.88(13) . . . . ? C5 Co1 Co2 Pt1 -71.17(12) . . . . ? C1 Co1 Co2 Pt1 94.60(14) . . . . ? P2 Pt1 P1 N1 -7.37(10) . . . . ? Co2 Pt1 P1 N1 110.60(18) . . . . ? Co1 Pt1 P1 N1 164.57(9) . . . . ? P2 Pt1 P1 C29 -119.20(14) . . . . ? Co2 Pt1 P1 C29 -1.2(2) . . . . ? Co1 Pt1 P1 C29 52.74(14) . . . . ? P2 Pt1 P1 C35 109.37(13) . . . . ? Co2 Pt1 P1 C35 -132.67(18) . . . . ? Co1 Pt1 P1 C35 -78.70(13) . . . . ? Co2 Pt1 P1 P2 117.97(16) . . . . ? Co1 Pt1 P1 P2 171.94(3) . . . . ? P1 Pt1 P2 N1 7.40(10) . . . . ? Co2 Pt1 P2 N1 -164.09(9) . . . . ? Co1 Pt1 P2 N1 -125.08(16) . . . . ? P1 Pt1 P2 C8 -105.18(14) . . . . ? Co2 Pt1 P2 C8 83.32(14) . . . . ? Co1 Pt1 P2 C8 122.33(18) . . . . ? P1 Pt1 P2 C14 120.48(13) . . . . ? Co2 Pt1 P2 C14 -51.02(13) . . . . ? Co1 Pt1 P2 C14 -12.0(2) . . . . ? Co2 Pt1 P2 P1 -171.50(3) . . . . ? Co1 Pt1 P2 P1 -132.49(14) . . . . ? C29 P1 P2 N1 -66.2(2) . . . . ? C35 P1 P2 N1 86.67(19) . . . . ? Pt1 P1 P2 N1 -168.46(15) . . . . ? N1 P1 P2 C8 -79.45(19) . . . . ? C29 P1 P2 C8 -145.66(19) . . . . ? C35 P1 P2 C8 7.23(19) . . . . ? Pt1 P1 P2 C8 112.09(13) . . . . ? N1 P1 P2 C14 72.0(2) . . . . ? C29 P1 P2 C14 5.7(2) . . . . ? C35 P1 P2 C14 158.64(19) . . . . ? Pt1 P1 P2 C14 -96.50(14) . . . . ? N1 P1 P2 Pt1 168.46(15) . . . . ? C29 P1 P2 Pt1 102.24(14) . . . . ? C35 P1 P2 Pt1 -104.86(13) . . . . ? C8 P2 N1 C20 -55.7(3) . . . . ? C14 P2 N1 C20 58.4(3) . . . . ? Pt1 P2 N1 C20 177.4(3) . . . . ? P1 P2 N1 C20 -173.2(3) . . . . ? C8 P2 N1 P1 117.53(16) . . . . ? C14 P2 N1 P1 -128.34(15) . . . . ? Pt1 P2 N1 P1 -9.38(12) . . . . ? C29 P1 N1 C20 -55.0(3) . . . . ? C35 P1 N1 C20 59.1(3) . . . . ? Pt1 P1 N1 C20 -178.2(3) . . . . ? P2 P1 N1 C20 172.5(4) . . . . ? C29 P1 N1 P2 132.53(15) . . . . ? C35 P1 N1 P2 -113.39(16) . . . . ? Pt1 P1 N1 P2 9.34(12) . . . . ? C7 Co1 C1 O4 -28.9(5) . . . . ? C6 Co1 C1 O4 76.0(5) . . . . ? C5 Co1 C1 O4 -158.3(4) . . . . ? Co2 Co1 C1 O4 176.6(5) . . . . ? Pt1 Co1 C1 O4 -119.7(5) . . . . ? C7 Co1 C1 Co2 154.47(15) . . . . ? C6 Co1 C1 Co2 -100.56(16) . . . . ? C5 Co1 C1 Co2 25.2(3) . . . . ? Pt1 Co1 C1 Co2 63.75(9) . . . . ? C2 Co2 C1 O4 36.9(5) . . . . ? C4 Co2 C1 O4 -65.3(5) . . . . ? C3 Co2 C1 O4 173.1(4) . . . . ? Pt1 Co2 C1 O4 118.9(4) . . . . ? Co1 Co2 C1 O4 -176.8(5) . . . . ? C2 Co2 C1 Co1 -146.36(15) . . . . ? C4 Co2 C1 Co1 111.52(16) . . . . ? C3 Co2 C1 Co1 -10.1(3) . . . . ? Pt1 Co2 C1 Co1 -64.30(9) . . . . ? C4 Co2 C2 O1 -4(7) . . . . ? C3 Co2 C2 O1 106(7) . . . . ? C1 Co2 C2 O1 -101(7) . . . . ? Pt1 Co2 C2 O1 -174(7) . . . . ? Co1 Co2 C2 O1 -138(7) . . . . ? C2 Co2 C3 O2 -16(15) . . . . ? C4 Co2 C3 O2 91(15) . . . . ? C1 Co2 C3 O2 -150(15) . . . . ? Pt1 Co2 C3 O2 -98(15) . . . . ? Co1 Co2 C3 O2 -157(15) . . . . ? C2 Co2 C4 O3 -29(6) . . . . ? C3 Co2 C4 O3 -143(6) . . . . ? C1 Co2 C4 O3 71(6) . . . . ? Pt1 Co2 C4 O3 91(6) . . . . ? Co1 Co2 C4 O3 118(6) . . . . ? C7 Co1 C5 O5 47(6) . . . . ? C6 Co1 C5 O5 -61(6) . . . . ? C1 Co1 C5 O5 174(100) . . . . ? Co2 Co1 C5 O5 -167(6) . . . . ? Pt1 Co1 C5 O5 136(6) . . . . ? C7 Co1 C6 O6 -41(21) . . . . ? C5 Co1 C6 O6 69(21) . . . . ? C1 Co1 C6 O6 -139(21) . . . . ? Co2 Co1 C6 O6 172(100) . . . . ? Pt1 Co1 C6 O6 160(21) . . . . ? C6 Co1 C7 O7 14(42) . . . . ? C5 Co1 C7 O7 -93(42) . . . . ? C1 Co1 C7 O7 115(42) . . . . ? Co2 Co1 C7 O7 143(42) . . . . ? Pt1 Co1 C7 O7 -172(100) . . . . ? N1 P2 C8 C9 87.8(3) . . . . ? C14 P2 C8 C9 -28.1(3) . . . . ? Pt1 P2 C8 C9 -166.0(3) . . . . ? P1 P2 C8 C9 129.0(3) . . . . ? N1 P2 C8 C13 -84.6(3) . . . . ? C14 P2 C8 C13 159.5(3) . . . . ? Pt1 P2 C8 C13 21.6(3) . . . . ? P1 P2 C8 C13 -43.4(3) . . . . ? C13 C8 C9 C10 0.9(6) . . . . ? P2 C8 C9 C10 -171.4(3) . . . . ? C8 C9 C10 C11 0.5(6) . . . . ? C9 C10 C11 C12 -1.0(7) . . . . ? C10 C11 C12 C13 0.2(7) . . . . ? C11 C12 C13 C8 1.2(6) . . . . ? C9 C8 C13 C12 -1.7(6) . . . . ? P2 C8 C13 C12 170.8(3) . . . . ? N1 P2 C14 C15 -167.8(3) . . . . ? C8 P2 C14 C15 -53.6(3) . . . . ? Pt1 P2 C14 C15 88.1(3) . . . . ? P1 P2 C14 C15 151.9(2) . . . . ? N1 P2 C14 C19 20.0(3) . . . . ? C8 P2 C14 C19 134.2(3) . . . . ? Pt1 P2 C14 C19 -84.1(3) . . . . ? P1 P2 C14 C19 -20.3(4) . . . . ? C19 C14 C15 C16 0.7(5) . . . . ? P2 C14 C15 C16 -171.7(3) . . . . ? C14 C15 C16 C17 0.2(6) . . . . ? C15 C16 C17 C18 -1.2(6) . . . . ? C16 C17 C18 C19 1.3(6) . . . . ? C15 C14 C19 C18 -0.6(5) . . . . ? P2 C14 C19 C18 171.5(3) . . . . ? C17 C18 C19 C14 -0.3(6) . . . . ? P2 N1 C20 C21 96.6(3) . . . . ? P1 N1 C20 C21 -74.2(4) . . . . ? N1 C20 C21 S1 -173.0(2) . . . . ? C22 S1 C21 C20 -59.4(3) . . . . ? C21 S1 C22 C23 -46.4(3) . . . . ? S1 C22 C23 C24 119.4(3) . . . . ? S1 C22 C23 C28 -62.2(4) . . . . ? C28 C23 C24 C25 0.3(5) . . . . ? C22 C23 C24 C25 178.7(4) . . . . ? C23 C24 C25 C26 -0.3(6) . . . . ? C24 C25 C26 C27 -0.1(6) . . . . ? C25 C26 C27 C28 0.6(6) . . . . ? C26 C27 C28 C23 -0.6(6) . . . . ? C24 C23 C28 C27 0.2(5) . . . . ? C22 C23 C28 C27 -178.2(3) . . . . ? N1 P1 C29 C30 -30.1(3) . . . . ? C35 P1 C29 C30 -148.6(3) . . . . ? Pt1 P1 C29 C30 74.3(3) . . . . ? P2 P1 C29 C30 7.7(4) . . . . ? N1 P1 C29 C34 155.4(3) . . . . ? C35 P1 C29 C34 37.0(3) . . . . ? Pt1 P1 C29 C34 -100.2(3) . . . . ? P2 P1 C29 C34 -166.8(2) . . . . ? C34 C29 C30 C31 -1.5(5) . . . . ? P1 C29 C30 C31 -175.9(3) . . . . ? C29 C30 C31 C32 0.0(6) . . . . ? C30 C31 C32 C33 1.0(6) . . . . ? C31 C32 C33 C34 -0.6(6) . . . . ? C32 C33 C34 C29 -0.9(6) . . . . ? C30 C29 C34 C33 2.0(5) . . . . ? P1 C29 C34 C33 176.5(3) . . . . ? N1 P1 C35 C36 106.2(3) . . . . ? C29 P1 C35 C36 -138.5(3) . . . . ? Pt1 P1 C35 C36 -0.5(3) . . . . ? P2 P1 C35 C36 62.8(3) . . . . ? N1 P1 C35 C40 -73.8(3) . . . . ? C29 P1 C35 C40 41.5(3) . . . . ? Pt1 P1 C35 C40 179.5(2) . . . . ? P2 P1 C35 C40 -117.2(3) . . . . ? C40 C35 C36 C37 -0.4(5) . . . . ? P1 C35 C36 C37 179.6(3) . . . . ? C35 C36 C37 C38 0.9(6) . . . . ? C36 C37 C38 C39 -0.2(6) . . . . ? C37 C38 C39 C40 -1.0(6) . . . . ? C38 C39 C40 C35 1.5(6) . . . . ? C36 C35 C40 C39 -0.9(5) . . . . ? P1 C35 C40 C39 179.2(3) . . . . ? _diffrn_measured_fraction_theta_max .984 _diffrn_reflns_theta_full 29.62 _diffrn_measured_fraction_theta_full .984 _refine_diff_density_max 1.900 _refine_diff_density_min -.764 _refine_diff_density_rms .161