Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 ---------- X-Sun-Data-Type: text X-Sun-Charset: us-ascii X-Sun-Content-Lines: 2445 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Choi, Ka-Ho' 'Lin, Zhenyang' 'Lu, Guo-Liang' 'Ng, Ka-Fai' 'Wong, Wai-Yeung' _publ_contact_author_name ' Wai-Yeung Wong' _publ_contact_author_address ; Department of Chemistry Hong Kong Baptist University Waterloo Road Kowloon Tong HONG KONG ; _publ_contact_author_email RWYWONG@HKBU.EDU.HK data_wy0347wm _database_code_CSD 165361 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H22 Fe2 S2' _chemical_formula_weight 582.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.9211(4) _cell_length_b 18.6015(13) _cell_length_c 11.2551(8) _cell_angle_alpha 90.00 _cell_angle_beta 101.7990(10) _cell_angle_gamma 90.00 _cell_volume 1213.46(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.594 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 596 _exptl_absorpt_coefficient_mu 1.389 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7112 _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_av_sigmaI/netI 0.0320 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 27.55 _reflns_number_total 2747 _reflns_number_gt 2174 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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 _refine_ls_weighting_details 'calc w=1/[\\s^2^(Fo^2^)+(0.0631P)^2^+1.3709P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\\l^3^/sin(2\\q)]^-1/4^' _refine_ls_number_reflns 2747 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0397 _refine_ls_R_factor_gt 0.0281 _refine_ls_wR_factor_ref 0.0794 _refine_ls_wR_factor_gt 0.0704 _refine_ls_goodness_of_fit_ref 0.670 _refine_ls_restrained_S_all 0.670 _refine_ls_shift/su_max 4.074 _refine_ls_shift/su_mean 0.020 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3373(5) 0.24039(15) 0.0268(3) 0.0512(6) Uani 1 1 d . . . C2 C 0.2658(4) 0.26653(13) -0.0923(2) 0.0446(6) Uani 1 1 d . . . C3 C 0.4575(5) 0.29763(12) -0.1280(3) 0.0439(6) Uani 1 1 d . . . C4 C 0.6485(5) 0.29134(14) -0.0307(3) 0.0489(6) Uani 1 1 d . . . C5 C 0.5737(5) 0.25585(15) 0.0645(2) 0.0536(7) Uani 1 1 d . . . C6 C 0.4693(4) 0.08353(12) -0.0779(2) 0.0379(5) Uani 1 1 d . . . C7 C 0.3865(4) 0.10859(13) -0.1977(2) 0.0429(6) Uani 1 1 d . . . C8 C 0.5707(5) 0.14070(14) -0.2393(2) 0.0448(6) Uani 1 1 d . . . C9 C 0.7701(4) 0.13579(13) -0.1472(2) 0.0394(5) Uani 1 1 d . . . C10 C 0.7104(4) 0.09933(11) -0.04655(19) 0.0327(4) Uani 1 1 d . . . C11 C 0.8719(4) 0.08231(12) 0.0622(2) 0.0377(5) Uani 1 1 d . . . C12 C 1.0207(4) 0.06764(12) 0.1468(2) 0.0362(5) Uani 1 1 d . . . C13 C 1.2065(4) 0.05437(11) 0.24636(19) 0.0345(5) Uani 1 1 d . . . C14 C 1.4288(4) 0.07861(13) 0.2613(2) 0.0408(5) Uani 1 1 d . . . C15 C 1.5681(4) 0.05698(12) 0.3716(2) 0.0381(5) Uani 1 1 d . . . C16 C 1.4557(3) 0.01610(11) 0.44131(18) 0.0303(4) Uani 1 1 d . . . Fe1 Fe 0.52055(5) 0.191785(15) -0.08580(3) 0.02971(11) Uani 1 1 d . . . H1 H 0.255(5) 0.2229(17) 0.066(3) 0.057(9) Uiso 1 1 d . . . H2 H 0.110(5) 0.2630(16) -0.139(3) 0.059(8) Uiso 1 1 d . . . H3 H 0.461(5) 0.3180(16) -0.209(3) 0.066(9) Uiso 1 1 d . . . H4 H 0.783(6) 0.3056(17) -0.033(3) 0.077(11) Uiso 1 1 d . . . H5 H 0.656(5) 0.2438(14) 0.135(3) 0.047(7) Uiso 1 1 d . . . H6 H 0.388(4) 0.0629(13) -0.029(2) 0.033(6) Uiso 1 1 d . . . H7 H 0.248(5) 0.1057(15) -0.238(3) 0.056(8) Uiso 1 1 d . . . H8 H 0.558(5) 0.1600(16) -0.312(3) 0.056(8) Uiso 1 1 d . . . H9 H 0.919(5) 0.1518(14) -0.151(2) 0.045(7) Uiso 1 1 d . . . H10 H 1.480(5) 0.1034(15) 0.205(3) 0.053(8) Uiso 1 1 d . . . H11 H 1.724(4) 0.0688(13) 0.393(2) 0.042(7) Uiso 1 1 d . . . S1 S 1.17085(9) 0.00427(3) 0.37027(5) 0.03610(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0636(18) 0.0439(14) 0.0531(15) -0.0008(12) 0.0285(14) 0.0062(12) C2 0.0399(13) 0.0338(12) 0.0594(15) 0.0009(11) 0.0087(11) 0.0095(10) C3 0.0538(15) 0.0281(11) 0.0490(14) 0.0042(10) 0.0085(11) 0.0024(10) C4 0.0448(14) 0.0376(13) 0.0611(17) -0.0121(11) 0.0033(12) -0.0050(11) C5 0.0724(19) 0.0460(14) 0.0363(13) -0.0100(11) -0.0033(13) 0.0117(13) C6 0.0360(11) 0.0287(11) 0.0460(13) 0.0009(9) 0.0016(10) -0.0005(9) C7 0.0382(12) 0.0386(12) 0.0438(13) -0.0101(10) -0.0109(10) 0.0066(10) C8 0.0554(15) 0.0485(14) 0.0276(11) -0.0007(10) 0.0017(10) 0.0163(11) C9 0.0352(12) 0.0439(13) 0.0388(12) -0.0016(10) 0.0067(9) 0.0074(10) C10 0.0328(10) 0.0285(10) 0.0334(10) -0.0002(8) -0.0007(8) 0.0061(8) C11 0.0394(12) 0.0319(11) 0.0392(12) 0.0010(9) 0.0016(10) 0.0047(9) C12 0.0356(11) 0.0345(11) 0.0362(11) 0.0012(9) 0.0016(9) 0.0061(9) C13 0.0353(11) 0.0328(11) 0.0322(10) 0.0016(8) -0.0006(9) 0.0082(9) C14 0.0376(12) 0.0424(13) 0.0406(12) 0.0100(10) 0.0040(10) 0.0026(10) C15 0.0270(10) 0.0408(12) 0.0428(12) 0.0071(10) -0.0012(9) -0.0011(9) C16 0.0250(9) 0.0287(10) 0.0339(11) -0.0017(8) -0.0015(8) 0.0048(8) Fe1 0.03054(17) 0.02742(17) 0.02890(17) 0.00134(11) 0.00074(12) 0.00288(11) S1 0.0262(3) 0.0419(3) 0.0364(3) 0.0050(2) -0.0025(2) 0.0005(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C5 1.407(4) . ? C1 C2 1.407(4) . ? C1 Fe1 2.041(3) . ? C2 C3 1.404(4) . ? C2 Fe1 2.042(2) . ? C3 C4 1.409(4) . ? C3 Fe1 2.042(2) . ? C4 C5 1.405(4) . ? C4 Fe1 2.048(2) . ? C5 Fe1 2.041(2) . ? C6 C7 1.416(3) . ? C6 C10 1.429(3) . ? C6 Fe1 2.041(2) . ? C7 C8 1.405(4) . ? C7 Fe1 2.050(2) . ? C8 C9 1.405(3) . ? C8 Fe1 2.046(2) . ? C9 C10 1.426(3) . ? C9 Fe1 2.041(2) . ? C10 C11 1.427(3) . ? C10 Fe1 2.053(2) . ? C11 C12 1.189(3) . ? C12 C13 1.423(3) . ? C13 C14 1.369(3) . ? C13 S1 1.726(2) . ? C14 C15 1.402(3) . ? C15 C16 1.361(3) . ? C16 C16 1.448(4) 3_856 ? C16 S1 1.726(2) . ? 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 C5 C1 C2 107.7(3) . . ? C5 C1 Fe1 69.85(16) . . ? C2 C1 Fe1 69.88(15) . . ? C3 C2 C1 108.2(2) . . ? C3 C2 Fe1 69.90(14) . . ? C1 C2 Fe1 69.79(14) . . ? C2 C3 C4 108.1(2) . . ? C2 C3 Fe1 69.88(13) . . ? C4 C3 Fe1 70.09(14) . . ? C5 C4 C3 107.7(3) . . ? C5 C4 Fe1 69.61(15) . . ? C3 C4 Fe1 69.60(14) . . ? C4 C5 C1 108.4(2) . . ? C4 C5 Fe1 70.19(15) . . ? C1 C5 Fe1 69.83(15) . . ? C7 C6 C10 107.5(2) . . ? C7 C6 Fe1 70.07(13) . . ? C10 C6 Fe1 70.00(12) . . ? C8 C7 C6 108.4(2) . . ? C8 C7 Fe1 69.79(14) . . ? C6 C7 Fe1 69.43(13) . . ? C7 C8 C9 108.6(2) . . ? C7 C8 Fe1 70.07(14) . . ? C9 C8 Fe1 69.68(13) . . ? C8 C9 C10 108.0(2) . . ? C8 C9 Fe1 70.09(14) . . ? C10 C9 Fe1 70.07(12) . . ? C9 C10 C11 123.8(2) . . ? C9 C10 C6 107.41(19) . . ? C11 C10 C6 128.8(2) . . ? C9 C10 Fe1 69.16(12) . . ? C11 C10 Fe1 127.76(15) . . ? C6 C10 Fe1 69.14(12) . . ? C12 C11 C10 174.3(3) . . ? C11 C12 C13 176.1(2) . . ? C14 C13 C12 127.5(2) . . ? C14 C13 S1 110.63(16) . . ? C12 C13 S1 121.85(17) . . ? C13 C14 C15 113.0(2) . . ? C16 C15 C14 113.7(2) . . ? C15 C16 C16 128.9(2) . 3_856 ? C15 C16 S1 110.55(15) . . ? C16 C16 S1 120.5(2) 3_856 . ? C1 Fe1 C9 161.89(11) . . ? C1 Fe1 C5 40.32(12) . . ? C9 Fe1 C5 125.41(11) . . ? C1 Fe1 C6 107.90(11) . . ? C9 Fe1 C6 68.63(10) . . ? C5 Fe1 C6 122.61(11) . . ? C1 Fe1 C2 40.33(11) . . ? C9 Fe1 C2 156.40(10) . . ? C5 Fe1 C2 67.64(11) . . ? C6 Fe1 C2 123.93(10) . . ? C1 Fe1 C3 67.80(11) . . ? C9 Fe1 C3 121.60(10) . . ? C5 Fe1 C3 67.65(11) . . ? C6 Fe1 C3 160.01(10) . . ? C2 Fe1 C3 40.22(10) . . ? C1 Fe1 C8 156.61(12) . . ? C9 Fe1 C8 40.23(9) . . ? C5 Fe1 C8 161.26(12) . . ? C6 Fe1 C8 68.11(10) . . ? C2 Fe1 C8 121.33(10) . . ? C3 Fe1 C8 107.62(11) . . ? C1 Fe1 C4 67.78(12) . . ? C9 Fe1 C4 108.39(11) . . ? C5 Fe1 C4 40.20(12) . . ? C6 Fe1 C4 158.09(10) . . ? C2 Fe1 C4 67.66(11) . . ? C3 Fe1 C4 40.30(11) . . ? C8 Fe1 C4 124.54(12) . . ? C1 Fe1 C7 121.87(12) . . ? C9 Fe1 C7 67.83(10) . . ? C5 Fe1 C7 157.66(12) . . ? C6 Fe1 C7 40.50(9) . . ? C2 Fe1 C7 107.57(10) . . ? C3 Fe1 C7 123.76(10) . . ? C8 Fe1 C7 40.13(11) . . ? C4 Fe1 C7 160.28(11) . . ? C1 Fe1 C10 125.09(10) . . ? C9 Fe1 C10 40.77(9) . . ? C5 Fe1 C10 109.02(10) . . ? C6 Fe1 C10 40.86(8) . . ? C2 Fe1 C10 161.14(10) . . ? C3 Fe1 C10 157.52(10) . . ? C8 Fe1 C10 67.97(9) . . ? C4 Fe1 C10 122.68(10) . . ? C7 Fe1 C10 68.03(9) . . ? C13 S1 C16 92.07(10) . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.343 _refine_diff_density_min -0.210 _refine_diff_density_rms 0.056 #===================End of compound 1b============================ #===================Data of compound 2b=========================== data_wy0271wm _database_code_CSD 165362 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H13 Br Fe S2' _chemical_formula_weight 453.18 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.8596(4) _cell_length_b 27.3336(18) _cell_length_c 10.7396(7) _cell_angle_alpha 90.00 _cell_angle_beta 96.7290(10) _cell_angle_gamma 90.00 _cell_volume 1708.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.762 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 904 _exptl_absorpt_coefficient_mu 3.464 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9988 _diffrn_reflns_av_R_equivalents 0.0220 _diffrn_reflns_av_sigmaI/netI 0.0232 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 27.52 _reflns_number_total 3852 _reflns_number_gt 3230 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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 _refine_ls_weighting_details 'calc w=1/[\\s^2^(Fo^2^)+(0.0386P)^2^+0.8191P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\\l^3^/sin(2\\q)]^-1/4^' _refine_ls_number_reflns 3852 _refine_ls_number_parameters 270 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0289 _refine_ls_wR_factor_ref 0.0808 _refine_ls_wR_factor_gt 0.0723 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 1.506 _refine_ls_shift/su_mean 0.006 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 Br1 Br 1.37673(6) -0.063988(12) 0.14952(3) 0.05959(13) Uani 1 1 d . . . C1 C 0.5581(5) 0.36260(9) 0.5990(3) 0.0403(6) Uani 1 1 d . . . C2 C 0.5196(5) 0.32814(10) 0.5003(3) 0.0411(6) Uani 1 1 d . . . C3 C 0.2865(6) 0.32974(11) 0.4527(3) 0.0462(7) Uani 1 1 d . . . C4 C 0.1789(5) 0.36568(11) 0.5202(3) 0.0457(7) Uani 1 1 d . . . C5 C 0.3462(5) 0.38585(9) 0.6113(3) 0.0438(6) Uani 1 1 d . . . C6 C 0.1539(4) 0.24753(9) 0.6516(3) 0.0386(6) Uani 1 1 d . . . C7 C 0.0604(5) 0.28319(10) 0.7255(3) 0.0438(7) Uani 1 1 d . . . C8 C 0.2357(5) 0.30060(10) 0.8148(3) 0.0416(6) Uani 1 1 d . . . C9 C 0.4419(5) 0.27603(9) 0.7985(2) 0.0349(5) Uani 1 1 d . . . C10 C 0.3914(4) 0.24196(8) 0.6969(2) 0.0311(5) Uani 1 1 d . . . C11 C 0.5447(4) 0.20702(9) 0.6535(2) 0.0348(5) Uani 1 1 d . . . C12 C 0.6661(4) 0.17616(8) 0.6223(2) 0.0346(5) Uani 1 1 d . . . C13 C 0.8124(4) 0.13975(8) 0.5769(2) 0.0344(5) Uani 1 1 d . . . C14 C 1.0228(5) 0.12330(10) 0.6287(3) 0.0405(6) Uani 1 1 d . . . C15 C 1.1174(5) 0.08762(10) 0.5547(3) 0.0387(6) Uani 1 1 d . . . C16 C 0.9803(4) 0.07614(8) 0.4479(2) 0.0309(5) Uani 1 1 d . . . C17 C 1.0178(4) 0.04133(8) 0.3501(2) 0.0317(5) Uani 1 1 d . . . C18 C 0.8741(5) 0.02799(10) 0.2466(3) 0.0400(6) Uani 1 1 d . . . C19 C 0.9700(5) -0.00696(11) 0.1706(3) 0.0428(6) Uani 1 1 d . . . C20 C 1.1844(4) -0.01925(9) 0.2178(2) 0.0378(6) Uani 1 1 d . . . Fe1 Fe 0.31934(6) 0.312203(11) 0.63787(3) 0.02845(11) Uani 1 1 d . . . H1 H 0.710(5) 0.3656(11) 0.653(3) 0.049(8) Uiso 1 1 d . . . H2 H 0.631(5) 0.3075(11) 0.478(3) 0.050(8) Uiso 1 1 d . . . H3 H 0.212(6) 0.3078(12) 0.397(3) 0.060(10) Uiso 1 1 d . . . H4 H 0.043(6) 0.3712(11) 0.512(3) 0.056(10) Uiso 1 1 d . . . H5 H 0.314(5) 0.4068(11) 0.670(3) 0.047(8) Uiso 1 1 d . . . H6 H 0.075(5) 0.2314(10) 0.583(3) 0.047(8) Uiso 1 1 d . . . H7 H -0.076(6) 0.2925(11) 0.717(3) 0.051(9) Uiso 1 1 d . . . H8 H 0.219(5) 0.3211(11) 0.866(3) 0.049(9) Uiso 1 1 d . . . H9 H 0.594(5) 0.2794(10) 0.845(2) 0.039(7) Uiso 1 1 d . . . H10 H 1.088(5) 0.1358(11) 0.699(3) 0.055(9) Uiso 1 1 d . . . H11 H 1.266(5) 0.0749(10) 0.576(3) 0.039(7) Uiso 1 1 d . . . H12 H 0.721(6) 0.0417(11) 0.232(3) 0.054(9) Uiso 1 1 d . . . H13 H 0.891(5) -0.0206(11) 0.107(3) 0.051(9) Uiso 1 1 d . . . S1 S 0.72996(11) 0.11032(2) 0.43598(6) 0.03843(16) Uani 1 1 d . . . S2 S 1.27617(11) 0.01025(2) 0.35542(6) 0.03674(16) 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 Br1 0.0524(2) 0.0572(2) 0.0718(2) -0.03010(16) 0.01842(16) 0.00505(14) C1 0.0473(15) 0.0324(13) 0.0430(15) 0.0031(11) 0.0127(12) -0.0054(11) C2 0.0552(17) 0.0330(13) 0.0391(14) 0.0027(11) 0.0217(12) 0.0018(12) C3 0.0684(19) 0.0405(15) 0.0295(13) 0.0047(12) 0.0040(13) -0.0028(14) C4 0.0451(17) 0.0413(15) 0.0508(17) 0.0185(13) 0.0059(13) 0.0094(12) C5 0.0635(18) 0.0242(12) 0.0468(16) 0.0003(11) 0.0192(14) 0.0031(12) C6 0.0377(13) 0.0321(13) 0.0466(15) 0.0035(11) 0.0072(12) -0.0046(10) C7 0.0363(14) 0.0386(14) 0.0596(18) 0.0106(13) 0.0192(13) 0.0051(11) C8 0.0587(17) 0.0349(14) 0.0348(14) 0.0018(11) 0.0212(13) 0.0091(12) C9 0.0453(14) 0.0310(12) 0.0290(12) 0.0018(10) 0.0076(11) 0.0022(10) C10 0.0384(13) 0.0234(11) 0.0327(12) 0.0034(9) 0.0094(10) 0.0010(9) C11 0.0430(14) 0.0289(12) 0.0332(13) 0.0012(10) 0.0070(11) -0.0014(10) C12 0.0395(13) 0.0236(11) 0.0409(14) -0.0006(10) 0.0061(11) -0.0004(10) C13 0.0429(14) 0.0255(11) 0.0358(13) -0.0033(10) 0.0090(10) 0.0003(10) C14 0.0462(15) 0.0371(14) 0.0373(14) -0.0093(11) 0.0008(12) 0.0031(11) C15 0.0384(14) 0.0350(13) 0.0426(14) -0.0048(11) 0.0039(11) 0.0057(11) C16 0.0368(13) 0.0234(11) 0.0338(12) -0.0001(9) 0.0093(10) 0.0023(9) C17 0.0374(13) 0.0249(11) 0.0340(13) -0.0001(10) 0.0094(10) 0.0021(9) C18 0.0390(14) 0.0395(14) 0.0412(14) -0.0054(12) 0.0038(11) 0.0048(11) C19 0.0471(16) 0.0452(15) 0.0358(14) -0.0129(12) 0.0037(12) -0.0019(12) C20 0.0431(14) 0.0324(13) 0.0401(14) -0.0091(11) 0.0136(11) 0.0001(10) Fe1 0.03427(19) 0.02360(17) 0.02850(18) 0.00075(13) 0.00796(13) 0.00130(13) S1 0.0415(4) 0.0346(3) 0.0383(3) -0.0069(3) 0.0009(3) 0.0089(3) S2 0.0377(3) 0.0344(3) 0.0381(3) -0.0068(3) 0.0043(3) 0.0045(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 C20 1.870(2) . ? C1 C5 1.415(4) . ? C1 C2 1.416(4) . ? C1 Fe1 2.041(3) . ? C2 C3 1.402(4) . ? C2 Fe1 2.038(3) . ? C3 C4 1.413(4) . ? C3 Fe1 2.033(3) . ? C4 C5 1.413(4) . ? C4 Fe1 2.042(3) . ? C5 Fe1 2.042(3) . ? C6 C7 1.408(4) . ? C6 C10 1.427(4) . ? C6 Fe1 2.030(3) . ? C7 C8 1.404(4) . ? C7 Fe1 2.038(3) . ? C8 C9 1.411(4) . ? C8 Fe1 2.042(3) . ? C9 C10 1.439(3) . ? C9 Fe1 2.045(2) . ? C10 C11 1.426(3) . ? C10 Fe1 2.051(2) . ? C11 C12 1.177(3) . ? C12 C13 1.436(3) . ? C13 C14 1.368(4) . ? C13 S1 1.732(2) . ? C14 C15 1.412(4) . ? C15 C16 1.358(4) . ? C16 C17 1.453(3) . ? C16 S1 1.731(2) . ? C17 C18 1.363(4) . ? C17 S2 1.731(2) . ? C18 C19 1.415(4) . ? C19 C20 1.341(4) . ? C20 S2 1.714(3) . ? 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 C5 C1 C2 107.7(3) . . ? C5 C1 Fe1 69.75(15) . . ? C2 C1 Fe1 69.58(15) . . ? C3 C2 C1 108.4(3) . . ? C3 C2 Fe1 69.65(16) . . ? C1 C2 Fe1 69.80(15) . . ? C2 C3 C4 108.0(3) . . ? C2 C3 Fe1 70.06(16) . . ? C4 C3 Fe1 70.04(16) . . ? C3 C4 C5 108.1(3) . . ? C3 C4 Fe1 69.39(15) . . ? C5 C4 Fe1 69.77(16) . . ? C4 C5 C1 107.8(3) . . ? C4 C5 Fe1 69.74(15) . . ? C1 C5 Fe1 69.70(15) . . ? C7 C6 C10 108.0(2) . . ? C7 C6 Fe1 70.05(15) . . ? C10 C6 Fe1 70.31(14) . . ? C8 C7 C6 108.5(2) . . ? C8 C7 Fe1 70.04(16) . . ? C6 C7 Fe1 69.43(15) . . ? C7 C8 C9 108.8(2) . . ? C7 C8 Fe1 69.71(16) . . ? C9 C8 Fe1 69.90(15) . . ? C8 C9 C10 107.4(2) . . ? C8 C9 Fe1 69.70(15) . . ? C10 C9 Fe1 69.65(13) . . ? C11 C10 C6 125.9(2) . . ? C11 C10 C9 126.8(2) . . ? C6 C10 C9 107.2(2) . . ? C11 C10 Fe1 129.83(17) . . ? C6 C10 Fe1 68.73(13) . . ? C9 C10 Fe1 69.21(13) . . ? C12 C11 C10 176.0(3) . . ? C11 C12 C13 176.6(3) . . ? C14 C13 C12 129.5(2) . . ? C14 C13 S1 110.39(19) . . ? C12 C13 S1 120.15(19) . . ? C13 C14 C15 113.1(2) . . ? C16 C15 C14 113.7(2) . . ? C15 C16 C17 129.6(2) . . ? C15 C16 S1 110.50(18) . . ? C17 C16 S1 119.91(18) . . ? C18 C17 C16 129.3(2) . . ? C18 C17 S2 110.46(19) . . ? C16 C17 S2 120.23(18) . . ? C17 C18 C19 113.7(2) . . ? C20 C19 C18 111.6(2) . . ? C19 C20 S2 113.20(19) . . ? C19 C20 Br1 126.6(2) . . ? S2 C20 Br1 120.21(15) . . ? C6 Fe1 C3 106.56(12) . . ? C6 Fe1 C7 40.52(11) . . ? C3 Fe1 C7 123.60(13) . . ? C6 Fe1 C2 123.98(11) . . ? C3 Fe1 C2 40.29(12) . . ? C7 Fe1 C2 160.22(13) . . ? C6 Fe1 C1 161.30(11) . . ? C3 Fe1 C1 68.24(12) . . ? C7 Fe1 C1 157.29(12) . . ? C2 Fe1 C1 40.62(11) . . ? C6 Fe1 C4 120.47(12) . . ? C3 Fe1 C4 40.58(12) . . ? C7 Fe1 C4 107.25(12) . . ? C2 Fe1 C4 67.85(12) . . ? C1 Fe1 C4 68.07(12) . . ? C6 Fe1 C5 156.07(12) . . ? C3 Fe1 C5 68.32(12) . . ? C7 Fe1 C5 121.46(12) . . ? C2 Fe1 C5 68.14(11) . . ? C1 Fe1 C5 40.55(11) . . ? C4 Fe1 C5 40.49(12) . . ? C6 Fe1 C8 68.20(12) . . ? C3 Fe1 C8 160.30(13) . . ? C7 Fe1 C8 40.25(12) . . ? C2 Fe1 C8 158.26(13) . . ? C1 Fe1 C8 122.70(12) . . ? C4 Fe1 C8 124.32(12) . . ? C5 Fe1 C8 108.31(12) . . ? C6 Fe1 C9 68.98(11) . . ? C3 Fe1 C9 157.41(12) . . ? C7 Fe1 C9 68.22(12) . . ? C2 Fe1 C9 122.67(11) . . ? C1 Fe1 C9 108.51(11) . . ? C4 Fe1 C9 160.90(12) . . ? C5 Fe1 C9 124.73(12) . . ? C8 Fe1 C9 40.40(11) . . ? C6 Fe1 C10 40.95(10) . . ? C3 Fe1 C10 121.06(11) . . ? C7 Fe1 C10 68.29(10) . . ? C2 Fe1 C10 108.01(10) . . ? C1 Fe1 C10 125.03(11) . . ? C4 Fe1 C10 156.27(12) . . ? C5 Fe1 C10 161.82(11) . . ? C8 Fe1 C10 68.28(10) . . ? C9 Fe1 C10 41.14(9) . . ? C16 S1 C13 92.22(12) . . ? C20 S2 C17 91.01(12) . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.588 _refine_diff_density_min -0.650 _refine_diff_density_rms 0.062 #=====================End of compound 2b========================= #=====================Data of compound 4b======================== data_wy0299wm _database_code_CSD 165363 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H14 Fe S2' _chemical_formula_weight 398.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.8487(4) _cell_length_b 28.1560(17) _cell_length_c 10.7594(7) _cell_angle_alpha 90.00 _cell_angle_beta 97.9900(10) _cell_angle_gamma 90.00 _cell_volume 1754.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description rod _exptl_crystal_colour red _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 816 _exptl_absorpt_coefficient_mu 1.098 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10265 _diffrn_reflns_av_R_equivalents 0.0220 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 27.47 _reflns_number_total 3953 _reflns_number_gt 3278 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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 _refine_ls_weighting_details 'calc w=1/[\\s^2^(Fo^2^)+(0.0524P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0008(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\\l^3^/sin(2\\q)]^-1/4^' _refine_ls_number_reflns 3953 _refine_ls_number_parameters 283 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0283 _refine_ls_wR_factor_ref 0.0866 _refine_ls_wR_factor_gt 0.0736 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _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 C1 C 0.9733(4) 0.35827(7) -0.11333(19) 0.0389(4) Uani 1 1 d . . . C2 C 1.1852(4) 0.38105(7) -0.1248(2) 0.0406(5) Uani 1 1 d . . . C3 C 1.3572(4) 0.36147(7) -0.0337(2) 0.0429(5) Uani 1 1 d . . . C4 C 1.2518(4) 0.32646(8) 0.03377(19) 0.0425(5) Uani 1 1 d . . . C5 C 1.0153(4) 0.32467(7) -0.01521(19) 0.0397(5) Uani 1 1 d . . . C6 C 1.0837(4) 0.27429(7) -0.31344(17) 0.0358(4) Uani 1 1 d . . . C7 C 1.2901(4) 0.29849(8) -0.32996(19) 0.0425(5) Uani 1 1 d . . . C8 C 1.4687(4) 0.28121(8) -0.2395(2) 0.0451(5) Uani 1 1 d . . . C9 C 1.3769(4) 0.24634(7) -0.1659(2) 0.0395(5) Uani 1 1 d . . . C10 C 1.1368(3) 0.24117(6) -0.21255(17) 0.0328(4) Uani 1 1 d . . . C11 C 0.9838(3) 0.20705(7) -0.16938(18) 0.0359(4) Uani 1 1 d . . . C12 C 0.8624(4) 0.17655(7) -0.13686(19) 0.0377(4) Uani 1 1 d . . . C13 C 0.7170(4) 0.14174(7) -0.09292(18) 0.0365(4) Uani 1 1 d . . . C14 C 0.5050(4) 0.12568(8) -0.1458(2) 0.0456(5) Uani 1 1 d . . . C15 C 0.4093(4) 0.09175(7) -0.0722(2) 0.0431(5) Uani 1 1 d . . . C16 C 0.5476(3) 0.08119(6) 0.03660(18) 0.0341(4) Uani 1 1 d . . . C17 C 0.5075(3) 0.04827(6) 0.13542(18) 0.0351(4) Uani 1 1 d . . . C18 C 0.6507(4) 0.03608(8) 0.2427(2) 0.0454(5) Uani 1 1 d . . . C19 C 0.5518(4) 0.00340(8) 0.3187(2) 0.0497(5) Uani 1 1 d . . . C20 C 0.3343(4) -0.00979(7) 0.26918(19) 0.0416(5) Uani 1 1 d . . . C21 C 0.1827(4) -0.04212(8) 0.3180(2) 0.0525(6) Uani 1 1 d . . . C22 C 0.0569(6) -0.06882(11) 0.3570(3) 0.0757(9) Uani 1 1 d . . . Fe1 Fe 1.21173(4) 0.309350(9) -0.15220(2) 0.02970(10) Uani 1 1 d . . . H1 H 0.829(4) 0.3676(8) -0.165(2) 0.050(6) Uiso 1 1 d . . . H2 H 1.215(4) 0.4028(8) -0.1743(19) 0.043(6) Uiso 1 1 d . . . H3 H 1.503(4) 0.3709(9) -0.019(2) 0.066(8) Uiso 1 1 d . . . H4 H 1.323(4) 0.3088(8) 0.091(2) 0.044(6) Uiso 1 1 d . . . H5 H 0.912(4) 0.3033(7) 0.013(2) 0.044(6) Uiso 1 1 d . . . H6 H 0.933(4) 0.2791(7) -0.366(2) 0.041(6) Uiso 1 1 d . . . H7 H 1.304(4) 0.3214(8) -0.388(2) 0.047(6) Uiso 1 1 d . . . H8 H 1.619(5) 0.2911(9) -0.228(2) 0.061(7) Uiso 1 1 d . . . H9 H 1.452(3) 0.2304(7) -0.0974(19) 0.040(6) Uiso 1 1 d . . . H10 H 0.436(4) 0.1371(8) -0.214(2) 0.047(6) Uiso 1 1 d . . . H11 H 0.262(4) 0.0758(9) -0.100(2) 0.058(7) Uiso 1 1 d . . . H12 H 0.786(4) 0.0469(8) 0.263(2) 0.055(7) Uiso 1 1 d . . . H13 H 0.640(4) -0.0089(9) 0.394(2) 0.060(7) Uiso 1 1 d . . . H14 H -0.039(6) -0.0851(13) 0.387(3) 0.112(13) Uiso 1 1 d . . . S1 S 0.79960(9) 0.114033(19) 0.04976(5) 0.04290(15) Uani 1 1 d . . . S2 S 0.24852(9) 0.018269(18) 0.12748(5) 0.04049(14) 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 C1 0.0425(12) 0.0324(10) 0.0429(11) -0.0030(9) 0.0104(9) 0.0041(8) C2 0.0536(13) 0.0254(10) 0.0452(11) 0.0014(9) 0.0160(10) -0.0023(8) C3 0.0442(12) 0.0381(11) 0.0472(12) -0.0141(9) 0.0089(9) -0.0078(9) C4 0.0578(14) 0.0381(11) 0.0314(10) -0.0035(9) 0.0056(9) 0.0021(10) C5 0.0502(12) 0.0325(10) 0.0404(11) -0.0030(8) 0.0207(9) -0.0029(9) C6 0.0436(11) 0.0345(10) 0.0304(9) -0.0030(8) 0.0094(8) -0.0006(8) C7 0.0594(14) 0.0358(11) 0.0373(11) -0.0035(9) 0.0242(10) -0.0071(9) C8 0.0375(12) 0.0427(12) 0.0590(13) -0.0123(10) 0.0205(10) -0.0057(9) C9 0.0374(11) 0.0335(10) 0.0483(12) -0.0018(9) 0.0088(9) 0.0059(8) C10 0.0389(10) 0.0255(9) 0.0358(9) -0.0041(7) 0.0121(8) -0.0006(7) C11 0.0415(11) 0.0300(10) 0.0368(10) 0.0001(8) 0.0077(8) 0.0027(8) C12 0.0421(11) 0.0308(10) 0.0410(10) 0.0030(8) 0.0085(9) 0.0013(8) C13 0.0437(11) 0.0280(10) 0.0391(10) 0.0030(8) 0.0099(8) 0.0011(8) C14 0.0515(13) 0.0428(12) 0.0405(11) 0.0102(9) -0.0010(10) -0.0052(10) C15 0.0416(12) 0.0372(11) 0.0496(12) 0.0055(9) 0.0028(9) -0.0089(9) C16 0.0389(10) 0.0260(9) 0.0393(10) -0.0010(8) 0.0120(8) -0.0013(7) C17 0.0384(10) 0.0284(10) 0.0403(10) -0.0015(8) 0.0121(8) -0.0029(8) C18 0.0401(12) 0.0475(12) 0.0482(12) 0.0056(10) 0.0051(10) -0.0072(10) C19 0.0526(14) 0.0514(13) 0.0453(12) 0.0132(10) 0.0073(10) 0.0010(10) C20 0.0485(12) 0.0337(10) 0.0447(11) 0.0070(9) 0.0145(9) 0.0006(9) C21 0.0536(14) 0.0479(13) 0.0582(13) 0.0160(11) 0.0153(11) 0.0012(10) C22 0.0696(19) 0.073(2) 0.087(2) 0.0369(17) 0.0181(16) -0.0100(15) Fe1 0.03444(17) 0.02556(16) 0.03046(16) -0.00062(10) 0.00929(11) -0.00098(10) S1 0.0417(3) 0.0409(3) 0.0450(3) 0.0098(2) 0.0021(2) -0.0097(2) S2 0.0416(3) 0.0358(3) 0.0443(3) 0.0048(2) 0.0071(2) -0.0057(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C5 1.413(3) . ? C1 C2 1.417(3) . ? C1 Fe1 2.044(2) . ? C2 C3 1.415(3) . ? C2 Fe1 2.049(2) . ? C3 C4 1.415(3) . ? C3 Fe1 2.050(2) . ? C4 C5 1.411(3) . ? C4 Fe1 2.040(2) . ? C5 Fe1 2.037(2) . ? C6 C7 1.419(3) . ? C6 C10 1.432(3) . ? C6 Fe1 2.0454(19) . ? C7 C8 1.412(3) . ? C7 Fe1 2.051(2) . ? C8 C9 1.413(3) . ? C8 Fe1 2.040(2) . ? C9 C10 1.432(3) . ? C9 Fe1 2.035(2) . ? C10 C11 1.433(3) . ? C10 Fe1 2.0542(18) . ? C11 C12 1.197(3) . ? C12 C13 1.421(3) . ? C13 C14 1.368(3) . ? C13 S1 1.730(2) . ? C14 C15 1.406(3) . ? C15 C16 1.361(3) . ? C16 C17 1.454(3) . ? C16 S1 1.7289(19) . ? C17 C18 1.372(3) . ? C17 S2 1.7258(19) . ? C18 C19 1.408(3) . ? C19 C20 1.360(3) . ? C20 C21 1.421(3) . ? C20 S2 1.728(2) . ? C21 C22 1.169(4) . ? 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 C5 C1 C2 107.76(19) . . ? C5 C1 Fe1 69.46(12) . . ? C2 C1 Fe1 69.94(12) . . ? C3 C2 C1 108.02(19) . . ? C3 C2 Fe1 69.82(12) . . ? C1 C2 Fe1 69.57(11) . . ? C4 C3 C2 108.0(2) . . ? C4 C3 Fe1 69.37(12) . . ? C2 C3 Fe1 69.78(12) . . ? C5 C4 C3 107.93(19) . . ? C5 C4 Fe1 69.65(12) . . ? C3 C4 Fe1 70.14(12) . . ? C4 C5 C1 108.33(19) . . ? C4 C5 Fe1 69.85(12) . . ? C1 C5 Fe1 70.02(11) . . ? C7 C6 C10 108.01(18) . . ? C7 C6 Fe1 69.93(11) . . ? C10 C6 Fe1 69.89(10) . . ? C8 C7 C6 108.01(19) . . ? C8 C7 Fe1 69.40(12) . . ? C6 C7 Fe1 69.54(11) . . ? C7 C8 C9 108.8(2) . . ? C7 C8 Fe1 70.22(12) . . ? C9 C8 Fe1 69.53(11) . . ? C8 C9 C10 107.76(19) . . ? C8 C9 Fe1 69.89(12) . . ? C10 C9 Fe1 70.22(11) . . ? C9 C10 C6 107.36(16) . . ? C9 C10 C11 125.49(17) . . ? C6 C10 C11 127.07(18) . . ? C9 C10 Fe1 68.79(11) . . ? C6 C10 Fe1 69.22(10) . . ? C11 C10 Fe1 129.74(13) . . ? C12 C11 C10 176.2(2) . . ? C11 C12 C13 177.1(2) . . ? C14 C13 C12 129.77(19) . . ? C14 C13 S1 110.21(15) . . ? C12 C13 S1 120.00(15) . . ? C13 C14 C15 113.53(19) . . ? C16 C15 C14 113.42(19) . . ? C15 C16 C17 129.15(19) . . ? C15 C16 S1 110.60(15) . . ? C17 C16 S1 120.24(15) . . ? C18 C17 C16 129.25(19) . . ? C18 C17 S2 110.38(15) . . ? C16 C17 S2 120.37(15) . . ? C17 C18 C19 113.6(2) . . ? C20 C19 C18 112.9(2) . . ? C19 C20 C21 128.9(2) . . ? C19 C20 S2 111.19(15) . . ? C21 C20 S2 119.95(18) . . ? C22 C21 C20 179.3(3) . . ? C9 Fe1 C5 123.92(9) . . ? C9 Fe1 C4 106.61(9) . . ? C5 Fe1 C4 40.51(9) . . ? C9 Fe1 C8 40.59(8) . . ? C5 Fe1 C8 160.24(10) . . ? C4 Fe1 C8 123.48(10) . . ? C9 Fe1 C1 161.13(8) . . ? C5 Fe1 C1 40.52(8) . . ? C4 Fe1 C1 68.21(9) . . ? C8 Fe1 C1 157.39(9) . . ? C9 Fe1 C6 68.86(8) . . ? C5 Fe1 C6 122.62(8) . . ? C4 Fe1 C6 157.62(9) . . ? C8 Fe1 C6 68.19(9) . . ? C1 Fe1 C6 108.60(8) . . ? C9 Fe1 C2 156.26(9) . . ? C5 Fe1 C2 68.03(8) . . ? C4 Fe1 C2 68.09(9) . . ? C8 Fe1 C2 121.61(9) . . ? C1 Fe1 C2 40.49(8) . . ? C6 Fe1 C2 124.84(8) . . ? C9 Fe1 C3 120.59(9) . . ? C5 Fe1 C3 68.00(9) . . ? C4 Fe1 C3 40.49(9) . . ? C8 Fe1 C3 107.19(9) . . ? C1 Fe1 C3 68.07(9) . . ? C6 Fe1 C3 160.82(9) . . ? C2 Fe1 C3 40.40(9) . . ? C9 Fe1 C7 68.45(9) . . ? C5 Fe1 C7 158.14(9) . . ? C4 Fe1 C7 160.06(9) . . ? C8 Fe1 C7 40.38(9) . . ? C1 Fe1 C7 122.59(9) . . ? C6 Fe1 C7 40.53(8) . . ? C2 Fe1 C7 108.19(9) . . ? C3 Fe1 C7 124.03(9) . . ? C9 Fe1 C10 40.98(8) . . ? C5 Fe1 C10 108.02(8) . . ? C4 Fe1 C10 121.41(8) . . ? C8 Fe1 C10 68.30(8) . . ? C1 Fe1 C10 124.93(8) . . ? C6 Fe1 C10 40.89(7) . . ? C2 Fe1 C10 161.62(8) . . ? C3 Fe1 C10 156.57(8) . . ? C7 Fe1 C10 68.37(8) . . ? C16 S1 C13 92.22(9) . . ? C17 S2 C20 92.00(10) . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.405 _refine_diff_density_min -0.283 _refine_diff_density_rms 0.066 #========================End of compound 4b====================== #========================Data of compound 5b===================== data_wy0360wm _database_code_CSD 165364 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H48 Fe P2 Pt S2' _chemical_formula_weight 905.78 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.9280(6) _cell_length_b 14.6387(8) _cell_length_c 24.6196(14) _cell_angle_alpha 90.00 _cell_angle_beta 96.2250(10) _cell_angle_gamma 90.00 _cell_volume 3915.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description cube _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.537 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 4.154 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22570 _diffrn_reflns_av_R_equivalents 0.0200 _diffrn_reflns_av_sigmaI/netI 0.0242 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8725 _reflns_number_gt 7055 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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 _refine_ls_weighting_details 'calc w=1/[\\s^2^(Fo^2^)+(0.0595P)^2^+0.2123P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00000(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\\l^3^/sin(2\\q)]^-1/4^' _refine_ls_number_reflns 8725 _refine_ls_number_parameters 374 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0418 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0995 _refine_ls_wR_factor_gt 0.0950 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.079 _refine_ls_shift/su_max 5.460 _refine_ls_shift/su_mean 0.017 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6889(6) 1.4773(5) 0.0199(3) 0.098(2) Uani 1 1 d . . . H1A H 0.6245 1.5236 0.0124 0.118 Uiso 1 1 calc R . . C2 C 0.6795(7) 1.3933(6) 0.0497(3) 0.102(2) Uani 1 1 d . . . H2A H 0.6073 1.3722 0.0665 0.122 Uiso 1 1 calc R . . C3 C 0.7897(8) 1.3497(5) 0.0513(3) 0.107(2) Uani 1 1 d . . . H3A H 0.8093 1.2909 0.0692 0.128 Uiso 1 1 calc R . . C4 C 0.8698(6) 1.4003(5) 0.0229(3) 0.104(2) Uani 1 1 d . . . H4A H 0.9550 1.3846 0.0180 0.125 Uiso 1 1 calc R . . C5 C 0.8062(7) 1.4799(4) 0.0039(3) 0.107(2) Uani 1 1 d . . . H5A H 0.8393 1.5287 -0.0175 0.128 Uiso 1 1 calc R . . C6 C 0.6894(4) 1.2397(3) -0.0614(2) 0.0618(11) Uani 1 1 d . . . H6A H 0.7057 1.1810 -0.0428 0.074 Uiso 1 1 calc R . . C7 C 0.7727(5) 1.2892(3) -0.0892(3) 0.0746(15) Uani 1 1 d . . . H7A H 0.8575 1.2712 -0.0934 0.090 Uiso 1 1 calc R . . C8 C 0.7145(5) 1.3694(4) -0.1098(2) 0.0747(14) Uani 1 1 d . . . H8A H 0.7519 1.4167 -0.1308 0.090 Uiso 1 1 calc R . . C9 C 0.5929(5) 1.3712(3) -0.0945(2) 0.0656(12) Uani 1 1 d . . . H9A H 0.5314 1.4192 -0.1033 0.079 Uiso 1 1 calc R . . C10 C 0.5763(4) 1.2897(3) -0.0649(2) 0.0565(11) Uani 1 1 d . . . C11 C 0.4659(4) 1.2611(3) -0.04391(19) 0.0567(10) Uani 1 1 d . . . C12 C 0.3713(4) 1.2360(3) -0.02881(18) 0.0534(10) Uani 1 1 d . . . C13 C 0.2609(4) 1.2042(2) -0.01050(19) 0.0511(10) Uani 1 1 d . . . C14 C 0.1449(4) 1.2388(3) -0.0204(2) 0.0619(12) Uani 1 1 d . . . H14A H 0.1262 1.2906 -0.0416 0.074 Uiso 1 1 calc R . . C15 C 0.0563(4) 1.1889(3) 0.0043(2) 0.0576(11) Uani 1 1 d . . . H15A H -0.0267 1.2044 0.0014 0.069 Uiso 1 1 calc R . . C16 C 0.1048(3) 1.1150(2) 0.03324(16) 0.0446(8) Uani 1 1 d . . . C17 C 0.0401(3) 1.0502(2) 0.06499(16) 0.0440(8) Uani 1 1 d . . . C18 C -0.0814(4) 1.0487(3) 0.07270(19) 0.0576(10) Uani 1 1 d . . . H18A H -0.1381 1.0907 0.0566 0.069 Uiso 1 1 calc R . . C19 C -0.1131(4) 0.9783(3) 0.10713(19) 0.0571(10) Uani 1 1 d . . . H19A H -0.1930 0.9689 0.1155 0.069 Uiso 1 1 calc R . . C20 C -0.0174(4) 0.9251(3) 0.12708(16) 0.0468(9) Uani 1 1 d . . . C21 C -0.0127(4) 0.8512(3) 0.16484(18) 0.0517(9) Uani 1 1 d . . . C22 C -0.0058(4) 0.7941(3) 0.19987(19) 0.0546(10) Uani 1 1 d . . . C23 C -0.1727(8) 0.6168(6) 0.1519(4) 0.136(3) Uiso 1 1 d . . . H23A H -0.2501 0.5908 0.1361 0.163 Uiso 1 1 calc R . . H23B H -0.1560 0.6704 0.1307 0.163 Uiso 1 1 calc R . . C24 C -0.0765(9) 0.5515(7) 0.1489(4) 0.166(4) Uiso 1 1 d . . . H24A H -0.0718 0.5352 0.1114 0.249 Uiso 1 1 calc R . . H24B H -0.0936 0.4979 0.1692 0.249 Uiso 1 1 calc R . . H24C H 0.0004 0.5774 0.1639 0.249 Uiso 1 1 calc R . . C25 C -0.3043(11) 0.7377(8) 0.2022(5) 0.162(4) Uiso 1 1 d . . . H25A H -0.2761 0.7786 0.1751 0.194 Uiso 1 1 calc R . . H25B H -0.3795 0.7087 0.1862 0.194 Uiso 1 1 calc R . . C26 C -0.3248(14) 0.7815(9) 0.2425(8) 0.222(7) Uiso 1 1 d . . . H26A H -0.3863 0.8269 0.2322 0.332 Uiso 1 1 calc R . . H26B H -0.2505 0.8107 0.2580 0.332 Uiso 1 1 calc R . . H26C H -0.3539 0.7410 0.2690 0.332 Uiso 1 1 calc R . . C27 C -0.2609(6) 0.5586(4) 0.2543(3) 0.0917(18) Uiso 1 1 d . . . H27A H -0.2007 0.5107 0.2632 0.110 Uiso 1 1 calc R . . H27B H -0.2843 0.5822 0.2885 0.110 Uiso 1 1 calc R . . C28 C -0.3731(7) 0.5158(5) 0.2235(3) 0.124(3) Uiso 1 1 d . . . H28A H -0.4039 0.4686 0.2454 0.186 Uiso 1 1 calc R . . H28B H -0.3514 0.4901 0.1900 0.186 Uiso 1 1 calc R . . H28C H -0.4354 0.5616 0.2155 0.186 Uiso 1 1 calc R . . C29 C 0.2586(6) 0.8432(4) 0.2631(3) 0.0917(17) Uiso 1 1 d . . . C30 C 0.297(2) 0.8140(13) 0.2156(10) 0.165(10) Uiso 0.57(3) 1 d P . . C31 C 0.2960(6) 0.6634(4) 0.3161(3) 0.0842(15) Uiso 1 1 d . . . C32 C 0.3125(11) 0.6099(7) 0.2633(5) 0.169(6) Uiso 1.00(3) 1 d . . . C33 C 0.1789(6) 0.8056(4) 0.3692(3) 0.0851(17) Uiso 1 1 d . . . C34 C 0.1026(9) 0.8875(6) 0.3707(4) 0.139(4) Uiso 1.00(2) 1 d . . . C35 C -0.0122(4) 0.6204(3) 0.32936(17) 0.0519(9) Uani 1 1 d . . . C36 C 0.0291(5) 0.5311(3) 0.3310(2) 0.0696(13) Uani 1 1 d . . . H36A H 0.0677 0.5093 0.3018 0.083 Uiso 1 1 calc R . . C37 C 0.0153(5) 0.4720(4) 0.3747(3) 0.0846(17) Uani 1 1 d . . . H37A H 0.0431 0.4120 0.3743 0.102 Uiso 1 1 calc R . . C38 C -0.0410(5) 0.5055(5) 0.4185(2) 0.0884(19) Uani 1 1 d . . . H38A H -0.0515 0.4672 0.4477 0.106 Uiso 1 1 calc R . . C39 C -0.0798(5) 0.5908(5) 0.4192(2) 0.0795(15) Uani 1 1 d . . . H39A H -0.1156 0.6126 0.4493 0.095 Uiso 1 1 calc R . . C40 C -0.0672(4) 0.6483(3) 0.37496(19) 0.0640(12) Uani 1 1 d . . . H40A H -0.0967 0.7078 0.3760 0.077 Uiso 1 1 calc R . . Fe1 Fe 0.71789(6) 1.36576(4) -0.02719(3) 0.05884(17) Uani 1 1 d . . . P1 P -0.18595(13) 0.64975(9) 0.22086(6) 0.0711(4) Uani 1 1 d . . . P2 P 0.18344(11) 0.75657(8) 0.30155(5) 0.0560(3) Uani 1 1 d . . . Pt1 Pt -0.004155(15) 0.705808(10) 0.262643(6) 0.04804(8) Uani 1 1 d . . . S1 S 0.25995(9) 1.10721(7) 0.02980(5) 0.0521(2) Uani 1 1 d . . . S2 S 0.11670(9) 0.96269(6) 0.10111(4) 0.0496(2) Uani 1 1 d . . . C30A C 0.3746(16) 0.8756(12) 0.2953(8) 0.139(9) Uiso 0.52(2) 1 d P . . C32A C 0.423(3) 0.7059(17) 0.3357(16) 0.165(16) Uiso 0.36(2) 1 d P . . C34A C 0.284(3) 0.848(2) 0.3922(15) 0.109(15) Uiso 0.219(19) 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.094(5) 0.086(4) 0.112(5) -0.039(4) -0.004(4) 0.010(3) C2 0.095(5) 0.137(6) 0.075(4) -0.023(4) 0.019(4) -0.014(5) C3 0.131(6) 0.097(5) 0.086(5) -0.004(4) -0.020(4) -0.011(5) C4 0.064(4) 0.105(5) 0.138(6) -0.035(5) -0.013(4) -0.008(4) C5 0.107(5) 0.078(4) 0.135(6) -0.018(4) 0.013(5) -0.041(4) C6 0.061(3) 0.049(2) 0.077(3) -0.003(2) 0.015(2) -0.004(2) C7 0.065(3) 0.077(3) 0.086(4) -0.001(3) 0.026(3) -0.003(2) C8 0.074(3) 0.081(3) 0.073(3) 0.015(3) 0.026(3) -0.019(3) C9 0.065(3) 0.066(3) 0.065(3) 0.013(2) 0.007(2) -0.008(2) C10 0.059(3) 0.057(2) 0.054(3) 0.0018(18) 0.010(2) -0.014(2) C11 0.063(3) 0.049(2) 0.059(3) 0.001(2) 0.009(2) -0.010(2) C12 0.056(2) 0.049(2) 0.056(2) 0.0014(19) 0.006(2) -0.0121(19) C13 0.054(2) 0.047(2) 0.052(2) 0.0056(17) 0.0050(19) -0.0115(18) C14 0.066(3) 0.052(2) 0.070(3) 0.022(2) 0.014(2) -0.002(2) C15 0.047(2) 0.057(2) 0.070(3) 0.022(2) 0.010(2) 0.0045(19) C16 0.0401(19) 0.0452(19) 0.048(2) 0.0060(16) 0.0026(16) -0.0022(16) C17 0.043(2) 0.0394(18) 0.049(2) 0.0063(16) 0.0012(16) -0.0006(15) C18 0.044(2) 0.057(2) 0.071(3) 0.022(2) 0.0040(19) 0.0065(18) C19 0.045(2) 0.063(2) 0.065(3) 0.015(2) 0.011(2) -0.0020(19) C20 0.048(2) 0.046(2) 0.046(2) 0.0042(16) 0.0032(17) -0.0073(17) C21 0.055(2) 0.047(2) 0.052(2) 0.0072(18) 0.0035(19) -0.0054(18) C22 0.055(3) 0.055(2) 0.053(2) 0.0081(19) 0.004(2) -0.0071(19) C35 0.058(2) 0.051(2) 0.046(2) 0.0089(18) 0.0003(18) -0.0096(18) C36 0.088(4) 0.061(3) 0.059(3) 0.014(2) 0.003(2) 0.001(2) C37 0.086(4) 0.069(3) 0.093(4) 0.041(3) -0.019(3) -0.016(3) C38 0.074(4) 0.120(5) 0.067(4) 0.039(3) -0.011(3) -0.042(3) C39 0.066(3) 0.120(5) 0.053(3) 0.012(3) 0.011(2) -0.025(3) C40 0.070(3) 0.069(3) 0.054(3) 0.001(2) 0.010(2) -0.009(2) Fe1 0.0513(3) 0.0536(3) 0.0724(4) -0.0006(3) 0.0108(3) -0.0106(3) P1 0.0681(8) 0.0761(8) 0.0659(8) 0.0206(6) -0.0069(6) -0.0195(7) P2 0.0586(7) 0.0543(6) 0.0539(6) 0.0047(5) 0.0008(5) -0.0031(5) Pt1 0.05578(12) 0.04368(10) 0.04448(11) 0.00889(6) 0.00455(7) -0.00245(6) S1 0.0418(5) 0.0514(5) 0.0628(6) 0.0109(5) 0.0042(4) -0.0030(4) S2 0.0420(5) 0.0454(5) 0.0608(6) 0.0137(4) 0.0029(4) -0.0001(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 C1 C5 1.381(9) . ? C1 C2 1.440(9) . ? C1 Fe1 2.047(6) . ? C2 C3 1.360(9) . ? C2 Fe1 2.023(6) . ? C3 C4 1.391(10) . ? C3 Fe1 2.019(7) . ? C4 C5 1.410(9) . ? C4 Fe1 2.022(6) . ? C5 Fe1 2.037(6) . ? C6 C7 1.399(7) . ? C6 C10 1.432(6) . ? C6 Fe1 2.039(5) . ? C7 C8 1.403(7) . ? C7 Fe1 2.036(6) . ? C8 C9 1.421(7) . ? C8 Fe1 2.031(5) . ? C9 C10 1.420(6) . ? C9 Fe1 2.031(5) . ? C10 C11 1.425(6) . ? C10 Fe1 2.045(4) . ? C11 C12 1.195(6) . ? C12 C13 1.412(6) . ? C13 C14 1.362(6) . ? C13 S1 1.733(4) . ? C14 C15 1.403(6) . ? C15 C16 1.370(5) . ? C16 C17 1.460(5) . ? C16 S1 1.710(4) . ? C17 C18 1.362(5) . ? C17 S2 1.723(4) . ? C18 C19 1.402(6) . ? C19 C20 1.353(6) . ? C20 C21 1.424(5) . ? C20 S2 1.750(4) . ? C21 C22 1.197(6) . ? C22 Pt1 2.014(4) . ? C23 C24 1.429(11) . ? C23 P1 1.786(9) . ? C25 C26 1.223(17) . ? C25 P1 1.848(11) . ? C27 C28 1.506(9) . ? C27 P1 1.809(6) . ? C29 C30 1.35(2) . ? C29 C30A 1.498(19) . ? C29 P2 1.829(7) . ? C31 C32 1.544(12) . ? C31 C32A 1.55(3) . ? C31 P2 1.845(6) . ? C33 C34A 1.37(3) . ? C33 C34 1.462(10) . ? C33 P2 1.820(7) . ? C35 C36 1.382(6) . ? C35 C40 1.391(6) . ? C35 Pt1 2.074(4) . ? C36 C37 1.400(7) . ? C37 C38 1.387(9) . ? C38 C39 1.320(8) . ? C39 C40 1.396(7) . ? P1 Pt1 2.2880(13) . ? P2 Pt1 2.2905(12) . ? 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 C5 C1 C2 106.8(6) . . ? C5 C1 Fe1 69.8(4) . . ? C2 C1 Fe1 68.4(3) . . ? C3 C2 C1 107.7(6) . . ? C3 C2 Fe1 70.2(4) . . ? C1 C2 Fe1 70.2(4) . . ? C2 C3 C4 109.8(7) . . ? C2 C3 Fe1 70.5(4) . . ? C4 C3 Fe1 70.0(4) . . ? C3 C4 C5 107.0(6) . . ? C3 C4 Fe1 69.8(4) . . ? C5 C4 Fe1 70.3(4) . . ? C1 C5 C4 108.8(6) . . ? C1 C5 Fe1 70.6(3) . . ? C4 C5 Fe1 69.1(3) . . ? C7 C6 C10 108.0(4) . . ? C7 C6 Fe1 69.8(3) . . ? C10 C6 Fe1 69.7(2) . . ? C6 C7 C8 108.5(5) . . ? C6 C7 Fe1 70.0(3) . . ? C8 C7 Fe1 69.6(3) . . ? C7 C8 C9 108.7(4) . . ? C7 C8 Fe1 70.0(3) . . ? C9 C8 Fe1 69.5(3) . . ? C10 C9 C8 107.2(4) . . ? C10 C9 Fe1 70.1(3) . . ? C8 C9 Fe1 69.5(3) . . ? C9 C10 C11 126.3(4) . . ? C9 C10 C6 107.7(4) . . ? C11 C10 C6 126.0(4) . . ? C9 C10 Fe1 69.1(3) . . ? C11 C10 Fe1 128.6(3) . . ? C6 C10 Fe1 69.3(3) . . ? C12 C11 C10 176.9(5) . . ? C11 C12 C13 178.6(5) . . ? C14 C13 C12 129.2(4) . . ? C14 C13 S1 110.1(3) . . ? C12 C13 S1 120.7(3) . . ? C13 C14 C15 113.7(4) . . ? C16 C15 C14 112.9(4) . . ? C15 C16 C17 127.5(4) . . ? C15 C16 S1 110.9(3) . . ? C17 C16 S1 121.6(3) . . ? C18 C17 C16 128.4(3) . . ? C18 C17 S2 110.1(3) . . ? C16 C17 S2 121.6(3) . . ? C17 C18 C19 113.8(4) . . ? C20 C19 C18 114.3(4) . . ? C19 C20 C21 130.3(4) . . ? C19 C20 S2 109.3(3) . . ? C21 C20 S2 120.3(3) . . ? C22 C21 C20 174.6(5) . . ? C21 C22 Pt1 174.7(4) . . ? C24 C23 P1 111.5(7) . . ? C26 C25 P1 110.3(11) . . ? C28 C27 P1 117.5(5) . . ? C30 C29 C30A 103.4(12) . . ? C30 C29 P2 115.3(9) . . ? C30A C29 P2 110.3(8) . . ? C32 C31 C32A 106.5(15) . . ? C32 C31 P2 110.4(6) . . ? C32A C31 P2 108.6(11) . . ? C34A C33 C34 94.2(15) . . ? C34A C33 P2 116.8(15) . . ? C34 C33 P2 114.7(6) . . ? C36 C35 C40 115.0(4) . . ? C36 C35 Pt1 123.5(3) . . ? C40 C35 Pt1 121.4(3) . . ? C35 C36 C37 123.0(5) . . ? C38 C37 C36 118.2(5) . . ? C39 C38 C37 121.0(5) . . ? C38 C39 C40 120.0(5) . . ? C35 C40 C39 122.7(5) . . ? C3 Fe1 C4 40.3(3) . . ? C3 Fe1 C2 39.3(3) . . ? C4 Fe1 C2 67.6(3) . . ? C3 Fe1 C8 157.6(3) . . ? C4 Fe1 C8 121.9(3) . . ? C2 Fe1 C8 161.5(3) . . ? C3 Fe1 C9 160.5(3) . . ? C4 Fe1 C9 157.3(3) . . ? C2 Fe1 C9 124.4(3) . . ? C8 Fe1 C9 40.94(19) . . ? C3 Fe1 C7 122.6(3) . . ? C4 Fe1 C7 107.9(3) . . ? C2 Fe1 C7 156.8(3) . . ? C8 Fe1 C7 40.3(2) . . ? C9 Fe1 C7 68.7(2) . . ? C3 Fe1 C5 67.4(3) . . ? C4 Fe1 C5 40.7(3) . . ? C2 Fe1 C5 67.8(3) . . ? C8 Fe1 C5 108.2(3) . . ? C9 Fe1 C5 121.6(3) . . ? C7 Fe1 C5 124.6(3) . . ? C3 Fe1 C6 108.5(3) . . ? C4 Fe1 C6 123.9(3) . . ? C2 Fe1 C6 122.0(3) . . ? C8 Fe1 C6 67.9(2) . . ? C9 Fe1 C6 68.9(2) . . ? C7 Fe1 C6 40.15(18) . . ? C5 Fe1 C6 160.5(3) . . ? C3 Fe1 C10 124.6(3) . . ? C4 Fe1 C10 160.7(3) . . ? C2 Fe1 C10 108.0(2) . . ? C8 Fe1 C10 68.22(19) . . ? C9 Fe1 C10 40.76(17) . . ? C7 Fe1 C10 68.3(2) . . ? C5 Fe1 C10 157.1(3) . . ? C6 Fe1 C10 41.04(18) . . ? C3 Fe1 C1 67.6(3) . . ? C4 Fe1 C1 67.8(3) . . ? C2 Fe1 C1 41.4(3) . . ? C8 Fe1 C1 124.0(3) . . ? C9 Fe1 C1 107.4(2) . . ? C7 Fe1 C1 160.1(3) . . ? C5 Fe1 C1 39.5(3) . . ? C6 Fe1 C1 158.5(3) . . ? C10 Fe1 C1 122.3(2) . . ? C23 P1 C27 108.7(3) . . ? C23 P1 C25 94.5(5) . . ? C27 P1 C25 106.8(4) . . ? C23 P1 Pt1 111.6(3) . . ? C27 P1 Pt1 118.3(2) . . ? C25 P1 Pt1 114.3(4) . . ? C33 P2 C29 105.0(3) . . ? C33 P2 C31 101.4(3) . . ? C29 P2 C31 106.6(3) . . ? C33 P2 Pt1 113.5(2) . . ? C29 P2 Pt1 116.1(2) . . ? C31 P2 Pt1 112.9(2) . . ? C22 Pt1 C35 175.92(17) . . ? C22 Pt1 P1 87.13(13) . . ? C35 Pt1 P1 91.75(12) . . ? C22 Pt1 P2 92.63(13) . . ? C35 Pt1 P2 88.70(12) . . ? P1 Pt1 P2 176.83(5) . . ? C16 S1 C13 92.35(19) . . ? C17 S2 C20 92.48(18) . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.838 _refine_diff_density_min -0.671 _refine_diff_density_rms 0.091 #========================End of compound 5b======================= #========================Data of compound 6b====================== data_wy0342wm _database_code_CSD 165365 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H80 Fe2 P2 Pt S4' _chemical_formula_weight 1394.29 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 '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 P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 10.2709(14) _cell_length_b 11.1981(15) _cell_length_c 14.226(2) _cell_angle_alpha 95.844(3) _cell_angle_beta 101.305(2) _cell_angle_gamma 93.949(3) _cell_volume 1589.5(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.457 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 712 _exptl_absorpt_coefficient_mu 2.866 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9617 _diffrn_reflns_av_R_equivalents 0.0312 _diffrn_reflns_av_sigmaI/netI 0.1040 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 27.54 _reflns_number_total 8227 _reflns_number_gt 5032 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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 _refine_ls_weighting_details 'calc w=1/[\\s^2^(Fo^2^)+(0.0776P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\\l^3^/sin(2\\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 8227 _refine_ls_number_parameters 359 _refine_ls_number_restraints 33 _refine_ls_R_factor_all 0.1010 _refine_ls_R_factor_gt 0.0563 _refine_ls_wR_factor_ref 0.1544 _refine_ls_wR_factor_gt 0.1253 _refine_ls_goodness_of_fit_ref 0.915 _refine_ls_restrained_S_all 0.920 _refine_ls_shift/su_max 3.340 _refine_ls_shift/su_mean 0.054 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 1.3136(11) 2.1965(11) 0.9849(8) 0.070(3) Uiso 1 1 d . . . H1A H 1.2532 2.1327 0.9427 0.084 Uiso 1 1 calc R . . C2 C 1.3465(12) 2.1982(12) 1.0757(10) 0.084(4) Uiso 1 1 d . . . H2A H 1.3133 2.1439 1.1173 0.100 Uiso 1 1 calc R . . C3 C 1.4605(15) 2.3223(15) 1.1079(11) 0.103(5) Uiso 1 1 d . . . H3A H 1.5076 2.3578 1.1725 0.124 Uiso 1 1 calc R . . C4 C 1.4593(12) 2.3617(12) 1.0284(9) 0.075(4) Uiso 1 1 d . . . H4A H 1.5184 2.4312 1.0214 0.089 Uiso 1 1 calc R . . C5 C 1.3787(12) 2.2928(12) 0.9510(10) 0.082(4) Uiso 1 1 d . . . H5A H 1.3680 2.3083 0.8835 0.098 Uiso 1 1 calc R . . C6 C 1.6206(12) 2.0558(12) 1.0767(9) 0.072(4) Uiso 1 1 d . . . H6 H 1.5950 2.0105 1.1223 0.087 Uiso 1 1 calc R . . C7 C 1.7051(11) 2.1533(10) 1.0929(9) 0.068(3) Uiso 1 1 d . . . H7 H 1.7519 2.1872 1.1535 0.081 Uiso 1 1 calc R . . C8 C 1.7144(11) 2.1981(11) 1.0069(8) 0.069(3) Uiso 1 1 d . . . H8 H 1.7746 2.2614 1.0009 0.082 Uiso 1 1 calc R . . C9 C 1.6154(14) 2.1313(14) 0.9265(11) 0.091(5) Uiso 1 1 d . . . H9 H 1.5895 2.1548 0.8653 0.109 Uiso 1 1 calc R . . C10 C 1.5693(9) 2.0311(9) 0.9572(6) 0.039(2) Uiso 1 1 d . . . C11 C 1.4770(10) 1.9351(10) 0.9109(8) 0.055(3) Uiso 1 1 d . . . C12 C 1.4051(12) 1.8448(12) 0.8874(9) 0.074(4) Uiso 1 1 d . . . C13 C 1.3302(8) 1.7392(7) 0.8251(6) 0.0293(19) Uiso 1 1 d . . . C14 C 1.2927(14) 1.7044(14) 0.7446(11) 0.096(5) Uiso 1 1 d . . . H14 H 1.3202 1.7451 0.6971 0.115 Uiso 1 1 calc R . . C15 C 1.1999(12) 1.5940(12) 0.7186(10) 0.077(4) Uiso 1 1 d . . . H15 H 1.1615 1.5599 0.6561 0.092 Uiso 1 1 calc R . . C16 C 1.1788(11) 1.5479(11) 0.8047(8) 0.062(3) Uiso 1 1 d . . . C17 C 1.0866(11) 1.4353(11) 0.8084(8) 0.060(3) Uiso 1 1 d . . . C18 C 1.0546(10) 1.4026(9) 0.8721(8) 0.050(3) Uiso 1 1 d . . . H18 H 1.0799 1.4413 0.9347 0.060 Uiso 1 1 calc R . . C19 C 0.9713(9) 1.2953(9) 0.8458(7) 0.042(2) Uiso 1 1 d . . . H19 H 0.9390 1.2544 0.8915 0.050 Uiso 1 1 calc R . . C20 C 0.9393(8) 1.2530(7) 0.7484(6) 0.0300(19) Uiso 1 1 d . . . C21 C 0.8527(12) 1.1431(11) 0.7170(9) 0.067(3) Uiso 1 1 d . . . C22 C 0.7878(11) 1.0673(10) 0.6643(8) 0.053(3) Uiso 1 1 d . . . C23 C 0.5577(11) 0.7852(11) 0.5105(8) 0.049(3) Uiso 1 1 d . . . C24 C 0.4839(9) 0.6877(9) 0.4697(7) 0.039(2) Uiso 1 1 d . . . C25 C 0.4056(13) 0.5912(12) 0.3942(9) 0.071(4) Uiso 1 1 d . . . C26 C 0.3543(12) 0.5637(12) 0.3033(9) 0.070(4) Uiso 1 1 d . . . H26 H 0.3708 0.6096 0.2552 0.083 Uiso 1 1 calc R . . C27 C 0.2691(11) 0.4535(11) 0.2860(9) 0.056(3) Uiso 1 1 d . . . H27 H 0.2295 0.4188 0.2239 0.067 Uiso 1 1 calc R . . C28 C 0.2463(8) 0.3952(8) 0.3770(6) 0.029(2) Uiso 1 1 d . . . C29 C 0.1617(9) 0.2909(9) 0.3819(7) 0.035(2) Uiso 1 1 d . . . C30 C 0.1171(10) 0.2523(10) 0.4560(8) 0.045(3) Uiso 1 1 d . . . H30 H 0.1384 0.2937 0.5179 0.054 Uiso 1 1 calc R . . C31 C 0.0371(10) 0.1461(10) 0.4335(8) 0.046(3) Uiso 1 1 d . . . H31 H 0.0034 0.1036 0.4776 0.055 Uiso 1 1 calc R . . C32 C 0.0108(14) 0.1065(14) 0.3204(10) 0.084(5) Uiso 1 1 d . . . C33 C -0.0820(10) 0.0023(10) 0.2917(8) 0.046(3) Uiso 1 1 d . . . C34 C -0.1502(11) -0.0826(11) 0.2381(8) 0.053(3) Uiso 1 1 d . . . C35 C -0.2313(12) -0.1917(12) 0.1854(9) 0.062(3) Uiso 1 1 d . . . C36 C -0.2830(11) -0.2159(11) 0.1042(9) 0.054(3) Uiso 1 1 d . . . H36 H -0.2792 -0.1681 0.0548 0.065 Uiso 1 1 calc R . . C37 C -0.3548(11) -0.3356(11) 0.0947(9) 0.064(3) Uiso 1 1 d . . . H37 H -0.3984 -0.3787 0.0364 0.077 Uiso 1 1 calc R . . C38 C -0.3495(10) -0.3754(10) 0.1822(8) 0.054(3) Uiso 1 1 d . . . H38 H -0.3865 -0.4487 0.1949 0.065 Uiso 1 1 calc R . . C39 C -0.2796(11) -0.2867(11) 0.2466(9) 0.051(3) Uiso 1 1 d . . . H39 H -0.2635 -0.2829 0.3136 0.062 Uiso 1 1 calc R . . C40 C -0.0917(14) -0.4652(14) 0.0529(11) 0.089(5) Uiso 1 1 d . . . H40 H -0.1328 -0.5100 -0.0053 0.107 Uiso 1 1 calc R . . C41 C -0.0834(15) -0.5130(15) 0.1529(11) 0.097(5) Uiso 1 1 d . . . H41 H -0.1233 -0.5837 0.1678 0.117 Uiso 1 1 calc R . . C42 C -0.0021(12) -0.4236(12) 0.2125(10) 0.072(4) Uiso 1 1 d . . . H42 H 0.0282 -0.4237 0.2786 0.086 Uiso 1 1 calc R . . C43 C 0.0296(13) -0.3291(13) 0.1576(10) 0.081(4) Uiso 1 1 d . . . H43 H 0.0843 -0.2584 0.1808 0.098 Uiso 1 1 calc R . . C44 C -0.0401(11) -0.3655(11) 0.0587(9) 0.068(3) Uiso 1 1 d . . . H44 H -0.0439 -0.3186 0.0081 0.082 Uiso 1 1 calc R . . C45 C 0.9162(11) 0.8346(10) 0.7767(6) 0.071(4) Uiso 1 1 d D . . H45A H 0.9586 0.7649 0.7989 0.085 Uiso 1 1 calc R . . H45B H 0.9834 0.8860 0.7569 0.085 Uiso 1 1 calc R . . C46 C 0.8742(11) 0.9047(12) 0.8644(7) 0.089(4) Uiso 1 1 d D . . H46A H 0.8147 0.9645 0.8428 0.107 Uiso 1 1 calc R . . H46B H 0.8284 0.8498 0.8982 0.107 Uiso 1 1 calc R . . C47 C 1.0036(10) 0.9668(11) 0.9319(6) 0.077(4) Uiso 1 1 d D . . H47A H 1.0779 0.9229 0.9197 0.092 Uiso 1 1 calc R . . H47B H 1.0187 1.0476 0.9150 0.092 Uiso 1 1 calc R . . C48 C 1.0041(17) 0.9752(18) 1.0370(7) 0.158(8) Uiso 1 1 d D . . H48A H 0.9225 1.0049 1.0487 0.237 Uiso 1 1 calc R . . H48B H 1.0783 1.0294 1.0718 0.237 Uiso 1 1 calc R . . H48C H 1.0117 0.8969 1.0582 0.237 Uiso 1 1 calc R . . C49 C 0.6791(9) 0.6716(7) 0.7083(6) 0.050(3) Uiso 1 1 d D . . H49A H 0.6117 0.7142 0.7333 0.060 Uiso 1 1 calc R . . H49B H 0.6334 0.6190 0.6513 0.060 Uiso 1 1 calc R . . C50 C 0.7381(15) 0.5897(12) 0.7848(14) 0.294(17) Uiso 1 1 d D . . H50A H 0.7304 0.6246 0.8485 0.353 Uiso 1 1 calc R . . H50B H 0.8318 0.5837 0.7848 0.353 Uiso 1 1 calc R . . C51 C 0.6603(12) 0.4602(10) 0.7607(13) 0.153(7) Uiso 1 1 d D . . H51A H 0.6635 0.4299 0.6949 0.184 Uiso 1 1 calc R . . H51B H 0.7073 0.4073 0.8027 0.184 Uiso 1 1 calc R . . C52 C 0.5279(11) 0.4528(14) 0.7698(11) 0.127(6) Uiso 1 1 d D . . H52A H 0.4895 0.3711 0.7517 0.190 Uiso 1 1 calc R . . H52B H 0.4796 0.5044 0.7284 0.190 Uiso 1 1 calc R . . H52C H 0.5232 0.4777 0.8355 0.190 Uiso 1 1 calc R . . C53 C 0.8658(8) 0.6886(8) 0.5853(6) 0.042(2) Uiso 1 1 d D . . H53A H 0.9066 0.6240 0.6174 0.051 Uiso 1 1 calc R . . H53B H 0.7986 0.6528 0.5300 0.051 Uiso 1 1 calc R . . C54 C 0.9726(8) 0.7675(8) 0.5515(6) 0.048(2) Uiso 1 1 d D . . H54A H 0.9385 0.8442 0.5388 0.058 Uiso 1 1 calc R . . H54B H 1.0508 0.7835 0.6033 0.058 Uiso 1 1 calc R . . C55 C 1.0147(12) 0.7105(17) 0.4604(9) 0.212(11) Uiso 1 1 d D . . H55A H 1.0334 0.6278 0.4678 0.254 Uiso 1 1 calc R . . H55B H 0.9423 0.7096 0.4050 0.254 Uiso 1 1 calc R . . C56 C 1.1388(8) 0.7819(9) 0.4435(7) 0.058(3) Uiso 1 1 d D . . H56A H 1.1161 0.8595 0.4258 0.087 Uiso 1 1 calc R . . H56B H 1.1718 0.7389 0.3925 0.087 Uiso 1 1 calc R . . H56C H 1.2062 0.7923 0.5016 0.087 Uiso 1 1 calc R . . C57 C 0.6663(13) 1.1579(9) 0.4372(10) 0.096(5) Uiso 1 1 d D . . H57A H 0.7490 1.1858 0.4824 0.116 Uiso 1 1 calc R . . H57B H 0.6884 1.1095 0.3830 0.116 Uiso 1 1 calc R . . C58 C 0.5997(9) 1.2675(8) 0.4008(6) 0.056(3) Uiso 1 1 d D . . H58A H 0.5803 1.3195 0.4542 0.067 Uiso 1 1 calc R . . H58B H 0.5170 1.2419 0.3550 0.067 Uiso 1 1 calc R . . C59 C 0.7068(13) 1.3395(12) 0.3482(8) 0.126(6) Uiso 1 1 d D . . H59A H 0.7172 1.4250 0.3708 0.152 Uiso 1 1 calc R . . H59B H 0.7933 1.3081 0.3622 0.152 Uiso 1 1 calc R . . C60 C 0.646(4) 1.318(6) 0.2378(10) 2.0(3) Uiso 1 1 d D . . H60A H 0.6933 1.3714 0.2048 2.972 Uiso 1 1 calc R . . H60B H 0.5539 1.3320 0.2267 2.972 Uiso 1 1 calc R . . H60C H 0.6548 1.2358 0.2138 2.972 Uiso 1 1 calc R . . C61 C 0.4182(10) 0.9995(10) 0.4023(5) 0.048(3) Uiso 1 1 d D . . H61A H 0.3685 0.9346 0.4241 0.057 Uiso 1 1 calc R . . H61B H 0.3595 1.0632 0.3913 0.057 Uiso 1 1 calc R . . C62 C 0.4490(9) 0.9528(10) 0.3063(5) 0.052(3) Uiso 1 1 d D . . H62A H 0.5045 0.8866 0.3154 0.062 Uiso 1 1 calc R . . H62B H 0.4993 1.0164 0.2835 0.062 Uiso 1 1 calc R . . C63 C 0.3221(11) 0.9089(12) 0.2285(7) 0.087(4) Uiso 1 1 d D . . H63A H 0.2597 0.8624 0.2567 0.105 Uiso 1 1 calc R . . H63B H 0.2794 0.9780 0.2053 0.105 Uiso 1 1 calc R . . C64 C 0.3571(10) 0.8315(10) 0.1443(6) 0.061(3) Uiso 1 1 d D . . H64A H 0.3697 0.8810 0.0949 0.092 Uiso 1 1 calc R . . H64B H 0.2860 0.7697 0.1186 0.092 Uiso 1 1 calc R . . H64C H 0.4378 0.7951 0.1663 0.092 Uiso 1 1 calc R . . C65 C 0.4729(12) 1.1406(14) 0.5778(9) 0.112(6) Uiso 1 1 d D . . H65A H 0.5386 1.1921 0.6259 0.135 Uiso 1 1 calc R . . H65B H 0.4164 1.1924 0.5407 0.135 Uiso 1 1 calc R . . C66 C 0.3862(12) 1.0625(14) 0.6301(10) 0.151(8) Uiso 1 1 d D . . H66A H 0.3245 1.0068 0.5824 0.181 Uiso 1 1 calc R . . H66B H 0.4434 1.0153 0.6714 0.181 Uiso 1 1 calc R . . C67 C 0.3073(7) 1.1373(8) 0.6911(6) 0.040(2) Uiso 1 1 d D . . H67A H 0.2553 1.1902 0.6519 0.049 Uiso 1 1 calc R . . H67B H 0.3678 1.1866 0.7440 0.049 Uiso 1 1 calc R . . C68 C 0.2126(13) 1.0487(16) 0.7315(12) 0.166(9) Uiso 1 1 d D . . H68A H 0.1548 0.9989 0.6788 0.249 Uiso 1 1 calc R . . H68B H 0.1600 1.0943 0.7684 0.249 Uiso 1 1 calc R . . H68C H 0.2651 0.9989 0.7722 0.249 Uiso 1 1 calc R . . Fe1 Fe 1.51332(14) 2.19222(13) 1.01930(11) 0.0570(6) Uani 1 1 d . . . Fe2 Fe -0.17532(16) -0.35222(15) 0.14631(13) 0.0642(7) Uani 1 1 d . . . P1 P 0.7867(3) 0.7818(3) 0.6696(2) 0.0565(10) Uani 1 1 d . . . P2 P 0.5564(3) 1.0574(3) 0.4999(2) 0.0500(10) Uani 1 1 d . . . Pt1 Pt 0.67039(12) 0.92024(11) 0.58323(9) 0.04954(9) Uani 1 1 d . . . S1 S 1.2514(4) 1.6403(3) 0.8955(2) 0.0675(12) Uani 1 1 d . . . S2 S 1.0083(3) 1.3543(3) 0.6891(2) 0.0585(10) Uani 1 1 d . . . S3 S 0.3292(3) 0.4881(3) 0.4717(3) 0.0653(12) Uani 1 1 d . . . S4 S 0.0877(3) 0.1975(4) 0.2718(3) 0.0664(12) 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 Fe1 0.0652(10) 0.0385(10) 0.0634(10) -0.0077(8) 0.0158(9) -0.0111(8) Fe2 0.0576(11) 0.0430(12) 0.0875(15) 0.0005(11) 0.0121(11) -0.0073(9) P1 0.0532(16) 0.060(2) 0.0648(18) 0.0213(15) 0.0246(14) 0.0065(15) P2 0.0428(17) 0.0440(19) 0.0544(19) -0.0095(16) 0.0012(15) -0.0108(15) Pt1 0.04299(15) 0.04216(17) 0.05893(18) -0.00364(13) 0.00834(13) -0.00776(12) S1 0.099(2) 0.0304(16) 0.063(2) -0.0113(14) 0.0081(18) -0.0176(16) S2 0.0737(19) 0.0383(17) 0.0504(17) -0.0088(14) -0.0085(15) -0.0053(15) S3 0.059(2) 0.061(2) 0.070(2) -0.0050(19) 0.0131(18) -0.0134(18) S4 0.0549(19) 0.076(3) 0.060(2) -0.0139(19) 0.0102(17) -0.0141(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 C1 C2 1.268(17) . ? C1 C5 1.406(18) . ? C1 Fe1 2.019(11) . ? C2 C3 1.72(2) . ? C2 Fe1 2.032(14) . ? C3 C4 1.252(19) . ? C3 Fe1 2.002(17) . ? C4 C5 1.369(17) . ? C4 Fe1 2.013(13) . ? C5 Fe1 2.009(13) . ? C6 C7 1.318(16) . ? C6 C10 1.666(15) . ? C6 Fe1 2.085(13) . ? C7 C8 1.386(17) . ? C7 Fe1 2.137(11) . ? C8 C9 1.472(17) . ? C8 Fe1 2.104(12) . ? C9 C10 1.335(18) . ? C9 Fe1 1.940(16) . ? C10 C11 1.399(13) . ? C10 Fe1 2.094(10) . ? C11 C12 1.188(16) . ? C12 C13 1.473(15) . ? C13 C14 1.152(16) . ? C13 S1 1.817(9) . ? C14 C15 1.477(19) . ? C15 C16 1.425(18) . ? C16 C17 1.536(16) . ? C16 S1 1.593(11) . ? C17 C18 1.110(15) . ? C17 S2 1.844(11) . ? C18 C19 1.399(13) . ? C19 C20 1.385(12) . ? C20 C21 1.444(14) . ? C20 S2 1.680(9) . ? C21 C22 1.150(15) . ? C22 Pt1 2.072(11) . ? C23 C24 1.300(15) . ? C23 Pt1 1.915(11) . ? C24 C25 1.508(16) . ? C25 C26 1.294(17) . ? C25 S3 1.907(14) . ? C26 C27 1.433(16) . ? C27 C28 1.558(15) . ? C28 C29 1.423(13) . ? C28 S3 1.663(9) . ? C29 C30 1.327(15) . ? C29 S4 1.793(10) . ? C30 C31 1.370(14) . ? C31 C32 1.590(18) . ? C32 C33 1.427(17) . ? C32 S4 1.545(16) . ? C33 C34 1.236(15) . ? C34 C35 1.475(16) . ? C35 C36 1.170(15) . ? C35 C39 1.556(18) . ? C35 Fe2 1.984(13) . ? C36 C37 1.466(17) . ? C36 Fe2 2.018(12) . ? C37 C38 1.356(16) . ? C37 Fe2 1.875(11) . ? C38 C39 1.341(15) . ? C38 Fe2 1.962(11) . ? C39 Fe2 2.053(13) . ? C40 C44 1.190(18) . ? C40 C41 1.56(2) . ? C40 Fe2 2.088(16) . ? C41 C42 1.361(19) . ? C41 Fe2 2.092(16) . ? C42 C43 1.434(19) . ? C42 Fe2 2.094(12) . ? C43 C44 1.452(17) . ? C43 Fe2 2.076(13) . ? C44 Fe2 2.043(13) . ? C45 C46 1.554(12) . ? C45 P1 1.831(10) . ? C46 C47 1.552(11) . ? C47 C48 1.487(12) . ? C49 C50 1.553(15) . ? C49 P1 1.800(9) . ? C50 C51 1.578(13) . ? C51 C52 1.389(14) . ? C53 C54 1.542(10) . ? C53 P1 1.852(9) . ? C54 C55 1.536(13) . ? C55 C56 1.530(13) . ? C57 C58 1.532(12) . ? C57 P2 1.940(13) . ? C58 C59 1.657(13) . ? C59 C60 1.560(16) . ? C61 C62 1.512(11) . ? C61 P2 1.810(9) . ? C62 C63 1.550(11) . ? C63 C64 1.521(12) . ? C65 C66 1.549(14) . ? C65 P2 1.761(14) . ? C66 C67 1.527(13) . ? C67 C68 1.570(13) . ? P1 Pt1 2.325(3) . ? P2 Pt1 2.282(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C5 112.4(12) . . ? C2 C1 Fe1 72.3(8) . . ? C5 C1 Fe1 69.2(7) . . ? C1 C2 C3 102.5(12) . . ? C1 C2 Fe1 71.2(8) . . ? C3 C2 Fe1 63.9(7) . . ? C4 C3 C2 102.0(12) . . ? C4 C3 Fe1 72.3(10) . . ? C2 C3 Fe1 65.7(7) . . ? C3 C4 C5 114.6(14) . . ? C3 C4 Fe1 71.4(10) . . ? C5 C4 Fe1 69.9(8) . . ? C4 C5 C1 108.4(12) . . ? C4 C5 Fe1 70.2(8) . . ? C1 C5 Fe1 69.9(7) . . ? C7 C6 C10 105.5(11) . . ? C7 C6 Fe1 74.0(8) . . ? C10 C6 Fe1 66.8(5) . . ? C6 C7 C8 110.5(11) . . ? C6 C7 Fe1 69.7(7) . . ? C8 C7 Fe1 69.6(7) . . ? C7 C8 C9 110.3(12) . . ? C7 C8 Fe1 72.2(7) . . ? C9 C8 Fe1 62.8(8) . . ? C10 C9 C8 107.9(12) . . ? C10 C9 Fe1 77.1(9) . . ? C8 C9 Fe1 74.7(8) . . ? C9 C10 C11 132.1(10) . . ? C9 C10 C6 103.6(10) . . ? C11 C10 C6 123.1(9) . . ? C9 C10 Fe1 64.5(8) . . ? C11 C10 Fe1 123.0(7) . . ? C6 C10 Fe1 66.2(6) . . ? C12 C11 C10 167.7(12) . . ? C11 C12 C13 159.2(13) . . ? C14 C13 C12 140.4(12) . . ? C14 C13 S1 108.1(10) . . ? C12 C13 S1 110.8(7) . . ? C13 C14 C15 118.6(14) . . ? C16 C15 C14 109.0(11) . . ? C15 C16 C17 125.1(10) . . ? C15 C16 S1 109.1(9) . . ? C17 C16 S1 125.4(9) . . ? C18 C17 C16 128.4(11) . . ? C18 C17 S2 117.0(10) . . ? C16 C17 S2 114.4(8) . . ? C17 C18 C19 111.1(11) . . ? C20 C19 C18 116.7(9) . . ? C19 C20 C21 119.1(9) . . ? C19 C20 S2 107.6(6) . . ? C21 C20 S2 133.1(7) . . ? C22 C21 C20 158.2(13) . . ? C21 C22 Pt1 173.4(11) . . ? C24 C23 Pt1 173.7(10) . . ? C23 C24 C25 161.9(11) . . ? C26 C25 C24 145.0(13) . . ? C26 C25 S3 111.9(10) . . ? C24 C25 S3 101.5(8) . . ? C25 C26 C27 111.4(12) . . ? C26 C27 C28 116.3(10) . . ? C29 C28 C27 128.5(8) . . ? C29 C28 S3 125.0(7) . . ? C27 C28 S3 106.1(7) . . ? C30 C29 C28 130.6(9) . . ? C30 C29 S4 110.8(7) . . ? C28 C29 S4 118.4(7) . . ? C29 C30 C31 114.2(10) . . ? C30 C31 C32 109.6(10) . . ? C33 C32 S4 138.0(11) . . ? C33 C32 C31 111.9(11) . . ? S4 C32 C31 110.0(10) . . ? C34 C33 C32 158.6(13) . . ? C33 C34 C35 172.6(13) . . ? C36 C35 C34 131.7(13) . . ? C36 C35 C39 110.1(12) . . ? C34 C35 C39 117.3(10) . . ? C36 C35 Fe2 74.6(9) . . ? C34 C35 Fe2 129.6(9) . . ? C39 C35 Fe2 69.7(7) . . ? C35 C36 C37 107.1(12) . . ? C35 C36 Fe2 71.4(9) . . ? C37 C36 Fe2 62.8(6) . . ? C38 C37 C36 111.2(10) . . ? C38 C37 Fe2 72.8(7) . . ? C36 C37 Fe2 73.2(7) . . ? C39 C38 C37 105.5(11) . . ? C39 C38 Fe2 74.2(7) . . ? C37 C38 Fe2 65.9(7) . . ? C38 C39 C35 105.3(10) . . ? C38 C39 Fe2 66.8(7) . . ? C35 C39 Fe2 65.0(7) . . ? C44 C40 C41 113.1(14) . . ? C44 C40 Fe2 71.2(10) . . ? C41 C40 Fe2 68.2(9) . . ? C42 C41 C40 101.4(13) . . ? C42 C41 Fe2 71.1(9) . . ? C40 C41 Fe2 68.0(8) . . ? C41 C42 C43 109.3(13) . . ? C41 C42 Fe2 70.9(8) . . ? C43 C42 Fe2 69.2(7) . . ? C42 C43 C44 106.6(11) . . ? C42 C43 Fe2 70.6(7) . . ? C44 C43 Fe2 68.2(7) . . ? C40 C44 C43 108.9(13) . . ? C40 C44 Fe2 75.3(10) . . ? C43 C44 Fe2 70.6(7) . . ? C46 C45 P1 118.1(8) . . ? C47 C46 C45 107.1(8) . . ? C48 C47 C46 115.5(10) . . ? C50 C49 P1 120.1(8) . . ? C49 C50 C51 109.6(11) . . ? C52 C51 C50 116.2(12) . . ? C54 C53 P1 109.8(6) . . ? C55 C54 C53 113.9(8) . . ? C56 C55 C54 110.3(10) . . ? C58 C57 P2 113.7(9) . . ? C57 C58 C59 106.4(8) . . ? C60 C59 C58 105.9(14) . . ? C62 C61 P2 118.1(7) . . ? C61 C62 C63 113.0(8) . . ? C64 C63 C62 110.7(8) . . ? C66 C65 P2 114.3(10) . . ? C67 C66 C65 112.9(11) . . ? C66 C67 C68 108.3(9) . . ? C9 Fe1 C3 153.4(7) . . ? C9 Fe1 C5 107.3(6) . . ? C3 Fe1 C5 66.8(6) . . ? C9 Fe1 C4 122.8(6) . . ? C3 Fe1 C4 36.4(6) . . ? C5 Fe1 C4 39.8(5) . . ? C9 Fe1 C1 122.3(5) . . ? C3 Fe1 C1 71.3(5) . . ? C5 Fe1 C1 40.9(5) . . ? C4 Fe1 C1 67.9(5) . . ? C9 Fe1 C2 153.6(6) . . ? C3 Fe1 C2 50.4(6) . . ? C5 Fe1 C2 66.8(6) . . ? C4 Fe1 C2 70.2(5) . . ? C1 Fe1 C2 36.5(5) . . ? C9 Fe1 C6 72.0(6) . . ? C3 Fe1 C6 119.8(6) . . ? C5 Fe1 C6 167.1(5) . . ? C4 Fe1 C6 151.4(5) . . ? C1 Fe1 C6 128.1(5) . . ? C2 Fe1 C6 107.9(5) . . ? C9 Fe1 C10 38.4(5) . . ? C3 Fe1 C10 165.2(5) . . ? C5 Fe1 C10 124.7(5) . . ? C4 Fe1 C10 158.4(5) . . ? C1 Fe1 C10 110.4(4) . . ? C2 Fe1 C10 122.2(5) . . ? C6 Fe1 C10 47.0(4) . . ? C9 Fe1 C8 42.4(5) . . ? C3 Fe1 C8 117.8(5) . . ? C5 Fe1 C8 124.5(5) . . ? C4 Fe1 C8 108.6(5) . . ? C1 Fe1 C8 160.9(5) . . ? C2 Fe1 C8 162.0(5) . . ? C6 Fe1 C8 64.1(5) . . ? C10 Fe1 C8 65.5(4) . . ? C9 Fe1 C7 70.1(5) . . ? C3 Fe1 C7 104.5(5) . . ? C5 Fe1 C7 156.3(5) . . ? C4 Fe1 C7 120.6(5) . . ? C1 Fe1 C7 160.2(5) . . ? C2 Fe1 C7 126.0(5) . . ? C6 Fe1 C7 36.3(4) . . ? C10 Fe1 C7 68.6(4) . . ? C8 Fe1 C7 38.1(5) . . ? C37 Fe2 C38 41.3(5) . . ? C37 Fe2 C35 66.8(5) . . ? C38 Fe2 C35 71.5(5) . . ? C37 Fe2 C36 44.0(5) . . ? C38 Fe2 C36 71.6(5) . . ? C35 Fe2 C36 34.0(4) . . ? C37 Fe2 C44 120.6(5) . . ? C38 Fe2 C44 156.5(5) . . ? C35 Fe2 C44 119.5(5) . . ? C36 Fe2 C44 105.4(5) . . ? C37 Fe2 C39 66.1(5) . . ? C38 Fe2 C39 38.9(4) . . ? C35 Fe2 C39 45.3(5) . . ? C36 Fe2 C39 66.9(5) . . ? C44 Fe2 C39 162.1(5) . . ? C37 Fe2 C43 156.4(6) . . ? C38 Fe2 C43 160.8(5) . . ? C35 Fe2 C43 106.4(5) . . ? C36 Fe2 C43 117.9(5) . . ? C44 Fe2 C43 41.3(5) . . ? C39 Fe2 C43 126.4(5) . . ? C37 Fe2 C40 111.6(6) . . ? C38 Fe2 C40 128.5(5) . . ? C35 Fe2 C40 150.2(6) . . ? C36 Fe2 C40 123.6(6) . . ? C44 Fe2 C40 33.5(5) . . ? C39 Fe2 C40 163.8(6) . . ? C43 Fe2 C40 62.3(6) . . ? C37 Fe2 C41 126.8(6) . . ? C38 Fe2 C41 109.1(6) . . ? C35 Fe2 C41 161.0(5) . . ? C36 Fe2 C41 165.1(5) . . ? C44 Fe2 C41 67.7(6) . . ? C39 Fe2 C41 123.5(6) . . ? C43 Fe2 C41 66.4(6) . . ? C40 Fe2 C41 43.8(6) . . ? C37 Fe2 C42 161.6(5) . . ? C38 Fe2 C42 124.8(5) . . ? C35 Fe2 C42 125.3(5) . . ? C36 Fe2 C42 153.5(5) . . ? C44 Fe2 C42 68.0(5) . . ? C39 Fe2 C42 111.2(5) . . ? C43 Fe2 C42 40.2(5) . . ? C40 Fe2 C42 65.6(5) . . ? C41 Fe2 C42 38.0(5) . . ? C49 P1 C45 105.1(5) . . ? C49 P1 C53 102.5(4) . . ? C45 P1 C53 107.1(5) . . ? C49 P1 Pt1 113.0(3) . . ? C45 P1 Pt1 120.0(4) . . ? C53 P1 Pt1 107.8(3) . . ? C65 P2 C61 100.7(5) . . ? C65 P2 C57 113.3(6) . . ? C61 P2 C57 102.7(5) . . ? C65 P2 Pt1 108.6(5) . . ? C61 P2 Pt1 117.4(4) . . ? C57 P2 Pt1 113.5(4) . . ? C23 Pt1 C22 178.3(6) . . ? C23 Pt1 P2 93.5(4) . . ? C22 Pt1 P2 86.2(3) . . ? C23 Pt1 P1 86.9(4) . . ? C22 Pt1 P1 93.4(3) . . ? P2 Pt1 P1 179.42(15) . . ? C16 S1 C13 94.8(5) . . ? C20 S2 C17 87.0(5) . . ? C28 S3 C25 93.5(5) . . ? C32 S4 C29 95.1(6) . . ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 1.164 _refine_diff_density_min -0.816 _refine_diff_density_rms 0.124 #End of data===========================