#Supplementary Material (ESI) for Chemical Communications #This journal isİThe Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Vivian Yam' _publ_contact_author_email WWYAM@HKU.HK loop_ _publ_author_name V.Yam K.Man-Chung 'Nianyong Zhu' # Attachment '1-red-rev-sent6-06.cif' data_mar619 _database_code_depnum_ccdc_archive 'CCDC 297545' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39.50 H35 F9 N7 O11.50 Pt2 S3' _chemical_formula_sum 'C39.50 H35 F9 N7 O11.50 Pt2 S3' _chemical_formula_weight 1449.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_rea _atom_type_scat_dispersion_imag _atom_type_scat_source Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.743(3) _cell_length_b 13.814(3) _cell_length_c 13.969(3) _cell_angle_alpha 105.61(3) _cell_angle_beta 106.55(3) _cell_angle_gamma 98.27(3) _cell_volume 2377.5(9) _cell_formula_units_Z 2 _cell_measurement_temperature 301(2) _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _exptl_crystal_description prism _exptl_crystal_colour 'orange red' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.024 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1396 _exptl_absorpt_coefficient_mu 6.111 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 301(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 'marresearch IPDS mar300' _diffrn_measurement_method oscillation _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17972 _diffrn_reflns_av_R_equivalents 0.0376 _diffrn_reflns_av_sigmaI/netI 0.0594 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 25.63 _reflns_number_total 8328 _reflns_number_gt 6627 _reflns_threshold_expression >2sigma(I) _computing_data_collection marcontrol _computing_cell_refinement scalepack _computing_data_reduction denzo _computing_structure_solution SIR-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0703P)^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 8328 _refine_ls_number_parameters 648 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0505 _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_ref 0.1236 _refine_ls_wR_factor_gt 0.1092 _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_restrained_S_all 1.100 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.17266(2) 0.02136(2) 0.55807(2) 0.04243(10) Uani 1 1 d . . . Pt2 Pt 0.36812(2) 0.02079(2) 0.48687(2) 0.04419(11) Uani 1 1 d . . . O1 O 0.4119(5) 0.1640(4) 0.5956(5) 0.0635(15) Uani 1 1 d . . . N1 N 0.1111(5) 0.0415(5) 0.4166(5) 0.0486(15) Uani 1 1 d . . . N2 N 0.0955(5) -0.1195(5) 0.4769(5) 0.0443(14) Uani 1 1 d . . . N3 N 0.2003(5) -0.0432(5) 0.6748(5) 0.0481(15) Uani 1 1 d . . . N4 N 0.3309(5) 0.0651(5) 0.3575(5) 0.0517(16) Uani 1 1 d . . . N5 N 0.3279(4) -0.1132(4) 0.3811(4) 0.0417(13) Uani 1 1 d . . . N6 N 0.3998(5) -0.0649(5) 0.5840(5) 0.0461(14) Uani 1 1 d . . . N7 N 0.2648(5) 0.1676(5) 0.6427(5) 0.0544(16) Uani 1 1 d . . . H7A H 0.2684 0.1763 0.7099 0.065 Uiso 1 1 calc R . . C1 C 0.1156(6) 0.1319(6) 0.3957(7) 0.0529(19) Uani 1 1 d . . . H1 H 0.1500 0.1940 0.4501 0.064 Uiso 1 1 calc R . . C2 C 0.0702(7) 0.1327(8) 0.2956(8) 0.062(2) Uani 1 1 d . . . H2 H 0.0747 0.1953 0.2821 0.075 Uiso 1 1 calc R . . C3 C 0.0182(8) 0.0423(8) 0.2148(7) 0.067(2) Uani 1 1 d . . . H3 H -0.0125 0.0430 0.1465 0.081 Uiso 1 1 calc R . . C4 C 0.0115(6) -0.0505(7) 0.2359(6) 0.0564(19) Uani 1 1 d . . . H4 H -0.0240 -0.1125 0.1817 0.068 Uiso 1 1 calc R . . C5 C 0.0578(5) -0.0506(6) 0.3372(6) 0.0495(17) Uani 1 1 d . . . C6 C 0.0552(6) -0.1427(6) 0.3692(6) 0.0503(18) Uani 1 1 d . . . C7 C 0.0194(7) -0.2449(6) 0.3073(7) 0.062(2) Uani 1 1 d . . . H7 H -0.0067 -0.2631 0.2340 0.074 Uiso 1 1 calc R . . C8 C 0.0230(8) -0.3208(7) 0.3559(8) 0.075(3) Uani 1 1 d . . . H8 H -0.0037 -0.3900 0.3142 0.090 Uiso 1 1 calc R . . C9 C 0.0655(6) -0.2959(6) 0.4657(7) 0.063(2) Uani 1 1 d . . . H9 H 0.0687 -0.3471 0.4974 0.075 Uiso 1 1 calc R . . C10 C 0.1025(6) -0.1925(6) 0.5250(6) 0.0476(17) Uani 1 1 d . . . C11 C 0.1555(6) -0.1457(6) 0.6414(6) 0.0507(19) Uani 1 1 d . . . C12 C 0.1601(7) -0.2001(7) 0.7105(7) 0.059(2) Uani 1 1 d . . . H12 H 0.1280 -0.2704 0.6862 0.071 Uiso 1 1 calc R . . C13 C 0.2134(8) -0.1491(9) 0.8176(8) 0.075(3) Uani 1 1 d . . . H13 H 0.2180 -0.1850 0.8656 0.090 Uiso 1 1 calc R . . C14 C 0.2590(7) -0.0459(8) 0.8516(7) 0.069(2) Uani 1 1 d . . . H14 H 0.2950 -0.0110 0.9230 0.083 Uiso 1 1 calc R . . C15 C 0.2516(6) 0.0066(7) 0.7793(6) 0.0537(19) Uani 1 1 d . . . H15 H 0.2822 0.0771 0.8028 0.064 Uiso 1 1 calc R . . C16 C 0.3364(7) 0.1606(7) 0.3517(8) 0.061(2) Uani 1 1 d . . . H16 H 0.3622 0.2168 0.4138 0.073 Uiso 1 1 calc R . . C17 C 0.3051(8) 0.1780(8) 0.2565(8) 0.071(3) Uani 1 1 d . . . H17 H 0.3091 0.2453 0.2547 0.085 Uiso 1 1 calc R . . C18 C 0.2687(8) 0.0974(9) 0.1659(8) 0.076(3) Uani 1 1 d . . . H18 H 0.2467 0.1091 0.1014 0.091 Uiso 1 1 calc R . . C19 C 0.2638(6) -0.0024(7) 0.1683(7) 0.061(2) Uani 1 1 d . . . H19 H 0.2399 -0.0579 0.1057 0.073 Uiso 1 1 calc R . . C20 C 0.2948(6) -0.0191(6) 0.2650(6) 0.0514(18) Uani 1 1 d . . . C21 C 0.2917(6) -0.1197(6) 0.2789(6) 0.0484(17) Uani 1 1 d . . . C22 C 0.2548(7) -0.2163(7) 0.2024(7) 0.066(2) Uani 1 1 d . . . H22 H 0.2306 -0.2230 0.1311 0.079 Uiso 1 1 calc R . . C23 C 0.2544(8) -0.3030(7) 0.2343(7) 0.073(2) Uani 1 1 d . . . H23 H 0.2293 -0.3684 0.1834 0.088 Uiso 1 1 calc R . . C24 C 0.2905(7) -0.2948(6) 0.3398(7) 0.064(2) Uani 1 1 d . . . H24 H 0.2892 -0.3537 0.3600 0.077 Uiso 1 1 calc R . . C25 C 0.3286(6) -0.1970(6) 0.4150(6) 0.0515(18) Uani 1 1 d . . . C26 C 0.3687(6) -0.1680(6) 0.5309(6) 0.0468(17) Uani 1 1 d . . . C27 C 0.3788(6) -0.2386(7) 0.5856(6) 0.0569(19) Uani 1 1 d . . . H27 H 0.3562 -0.3094 0.5494 0.068 Uiso 1 1 calc R . . C28 C 0.4230(7) -0.2021(7) 0.6948(7) 0.063(2) Uani 1 1 d . . . H28 H 0.4299 -0.2484 0.7325 0.075 Uiso 1 1 calc R . . C29 C 0.4563(7) -0.0989(7) 0.7465(7) 0.057(2) Uani 1 1 d . . . H29 H 0.4872 -0.0740 0.8197 0.069 Uiso 1 1 calc R . . C30 C 0.4440(6) -0.0301(6) 0.6896(6) 0.0490(18) Uani 1 1 d . . . H30 H 0.4666 0.0408 0.7252 0.059 Uiso 1 1 calc R . . C31 C 0.3585(6) 0.2077(5) 0.6492(6) 0.0500(18) Uani 1 1 d . . . C32 C 0.4135(8) 0.3154(6) 0.7233(7) 0.076(3) Uani 1 1 d . . . H32A H 0.4841 0.3166 0.7615 0.114 Uiso 1 1 calc R . . H32B H 0.3775 0.3361 0.7723 0.114 Uiso 1 1 calc R . . H32C H 0.4139 0.3623 0.6836 0.114 Uiso 1 1 calc R . . S1 S 0.00415(19) 0.2574(2) 0.04291(18) 0.0701(6) Uani 1 1 d . . . S2 S 0.53622(18) 0.18175(18) 0.97079(17) 0.0656(6) Uani 1 1 d . . . S3 S 0.1920(2) 0.4350(2) 0.4704(2) 0.0762(7) Uani 1 1 d . . . F1 F -0.0241(10) 0.3839(8) 0.1987(8) 0.195(5) Uani 1 1 d . . . F2 F -0.0910(14) 0.4009(12) 0.0426(12) 0.244(7) Uani 1 1 d . . . F3 F 0.0762(12) 0.4527(8) 0.1343(9) 0.223(6) Uani 1 1 d . . . F4 F 0.6778(7) 0.3384(6) 1.1142(7) 0.161(4) Uani 1 1 d . . . F5 F 0.5440(7) 0.3777(6) 1.0406(8) 0.137(3) Uani 1 1 d . . . F6 F 0.6446(7) 0.3436(6) 0.9585(8) 0.151(3) Uani 1 1 d . . . F7 F 0.2052(6) 0.4122(7) 0.6529(6) 0.125(2) Uani 1 1 d . . . F8 F 0.1677(10) 0.5508(8) 0.6356(7) 0.182(5) Uani 1 1 d . . . F9 F 0.3246(7) 0.5334(7) 0.6604(7) 0.139(3) Uani 1 1 d . . . C33 C -0.0029(13) 0.3831(12) 0.1125(10) 0.114(4) Uani 1 1 d . . . C34 C 0.6032(10) 0.3181(9) 1.0274(9) 0.088(3) Uani 1 1 d . . . C35 C 0.2236(10) 0.4878(10) 0.6116(10) 0.094(3) Uani 1 1 d . . . O2 O 0.0935(9) 0.2444(11) 0.1170(9) 0.163(5) Uani 1 1 d . . . O3 O -0.0937(7) 0.1935(8) 0.0290(7) 0.137(4) Uani 1 1 d . . . O4 O 0.0178(8) 0.2692(7) -0.0498(6) 0.106(3) Uani 1 1 d . . . O5 O 0.4975(8) 0.1664(7) 1.0512(7) 0.118(3) Uani 1 1 d . . . O6 O 0.4588(6) 0.1764(6) 0.8774(5) 0.096(2) Uani 1 1 d . . . O7 O 0.6135(6) 0.1274(6) 0.9544(7) 0.107(3) Uani 1 1 d . . . O8 O 0.2593(7) 0.3644(6) 0.4631(8) 0.113(3) Uani 1 1 d . . . O9 O 0.0852(6) 0.3858(7) 0.4308(7) 0.119(3) Uani 1 1 d . . . O10 O 0.2255(7) 0.5248(6) 0.4442(7) 0.106(3) Uani 1 1 d . . . O11 O 0.2144(7) 0.2504(8) 0.8344(8) 0.125(3) Uani 1 1 d . . . C36 C 0.2542(18) 0.4178(12) 0.9420(16) 0.220(12) Uani 1 1 d . . . H36A H 0.2216 0.4258 0.8750 0.330 Uiso 1 1 calc R . . H36B H 0.3257 0.4567 0.9714 0.330 Uiso 1 1 calc R . . H36C H 0.2177 0.4427 0.9892 0.330 Uiso 1 1 calc R . . C37 C 0.2509(10) 0.3125(11) 0.9282(11) 0.102(4) Uani 1 1 d . . . C38 C 0.2984(15) 0.2915(18) 1.0226(15) 0.201(12) Uani 1 1 d . . . H38A H 0.2947 0.2187 1.0065 0.301 Uiso 1 1 calc R . . H38B H 0.2623 0.3123 1.0714 0.301 Uiso 1 1 calc R . . H38C H 0.3702 0.3293 1.0536 0.301 Uiso 1 1 calc R . . O12 O 0.5111(18) 0.377(2) 0.5377(19) 0.155(8) Uiso 0.50 1 d P . . C39 C 0.559(3) 0.544(3) 0.645(3) 0.158(13) Uiso 0.50 1 d P . . C40 C 0.525(2) 0.469(3) 0.558(3) 0.105(8) Uiso 0.50 1 d P . . C41 C 0.491(3) 0.471(4) 0.464(3) 0.153(14) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.04475(18) 0.04315(18) 0.04253(17) 0.01695(13) 0.01672(12) 0.01044(12) Pt2 0.04486(18) 0.04593(18) 0.04247(18) 0.01440(13) 0.01775(12) 0.00707(12) O1 0.069(4) 0.053(3) 0.063(4) 0.009(3) 0.028(3) 0.003(3) N1 0.041(3) 0.061(4) 0.048(4) 0.019(3) 0.018(3) 0.014(3) N2 0.046(3) 0.042(3) 0.051(4) 0.022(3) 0.017(3) 0.012(2) N3 0.047(4) 0.050(4) 0.057(4) 0.022(3) 0.025(3) 0.015(3) N4 0.050(4) 0.052(4) 0.058(4) 0.022(3) 0.023(3) 0.008(3) N5 0.035(3) 0.051(4) 0.044(3) 0.016(3) 0.020(2) 0.011(2) N6 0.048(3) 0.041(3) 0.051(4) 0.012(3) 0.023(3) 0.009(3) N7 0.073(4) 0.040(3) 0.043(4) 0.011(3) 0.015(3) 0.006(3) C1 0.065(5) 0.047(4) 0.055(5) 0.030(4) 0.019(4) 0.016(4) C2 0.065(5) 0.068(6) 0.071(6) 0.037(5) 0.030(4) 0.026(4) C3 0.082(6) 0.082(7) 0.047(5) 0.032(5) 0.023(4) 0.025(5) C4 0.054(4) 0.063(5) 0.046(4) 0.022(4) 0.008(3) 0.006(4) C5 0.043(4) 0.048(4) 0.056(5) 0.015(4) 0.019(3) 0.007(3) C6 0.046(4) 0.057(5) 0.049(4) 0.021(4) 0.017(3) 0.008(3) C7 0.077(6) 0.052(5) 0.045(4) 0.012(4) 0.014(4) 0.000(4) C8 0.096(7) 0.041(5) 0.066(6) 0.005(4) 0.019(5) -0.009(4) C9 0.067(5) 0.048(5) 0.077(6) 0.025(4) 0.031(4) 0.001(4) C10 0.046(4) 0.052(5) 0.054(5) 0.024(4) 0.022(3) 0.014(3) C11 0.055(5) 0.056(5) 0.056(5) 0.028(4) 0.031(4) 0.017(4) C12 0.060(5) 0.067(5) 0.068(6) 0.035(5) 0.030(4) 0.029(4) C13 0.091(7) 0.098(8) 0.070(6) 0.054(6) 0.043(5) 0.044(6) C14 0.073(6) 0.088(7) 0.051(5) 0.028(5) 0.022(4) 0.024(5) C15 0.044(4) 0.079(6) 0.043(4) 0.025(4) 0.016(3) 0.014(4) C16 0.064(5) 0.060(5) 0.071(6) 0.036(5) 0.028(4) 0.013(4) C17 0.075(6) 0.069(6) 0.089(7) 0.043(6) 0.038(5) 0.025(5) C18 0.090(7) 0.096(8) 0.062(6) 0.050(6) 0.028(5) 0.033(6) C19 0.058(5) 0.079(6) 0.053(5) 0.030(4) 0.018(4) 0.024(4) C20 0.050(4) 0.059(5) 0.049(4) 0.018(4) 0.022(3) 0.012(3) C21 0.052(4) 0.052(4) 0.042(4) 0.015(3) 0.017(3) 0.011(3) C22 0.079(6) 0.071(6) 0.042(5) 0.012(4) 0.019(4) 0.015(4) C23 0.103(7) 0.057(5) 0.053(5) 0.010(4) 0.027(5) 0.014(5) C24 0.089(6) 0.047(5) 0.052(5) 0.011(4) 0.023(4) 0.015(4) C25 0.057(5) 0.054(5) 0.050(5) 0.023(4) 0.019(3) 0.020(3) C26 0.046(4) 0.050(4) 0.047(4) 0.014(3) 0.020(3) 0.016(3) C27 0.067(5) 0.055(5) 0.060(5) 0.026(4) 0.030(4) 0.019(4) C28 0.068(5) 0.080(7) 0.055(5) 0.035(5) 0.026(4) 0.030(5) C29 0.053(5) 0.077(6) 0.045(5) 0.022(4) 0.017(4) 0.023(4) C30 0.044(4) 0.062(5) 0.040(4) 0.019(4) 0.010(3) 0.016(3) C31 0.060(5) 0.036(4) 0.044(4) 0.016(3) 0.006(3) -0.002(3) C32 0.101(7) 0.048(5) 0.061(6) 0.017(4) 0.010(5) 0.006(5) S1 0.0783(15) 0.0791(16) 0.0586(13) 0.0291(12) 0.0266(11) 0.0162(12) S2 0.0725(14) 0.0659(14) 0.0511(12) 0.0196(10) 0.0097(10) 0.0171(11) S3 0.0852(17) 0.0612(14) 0.0826(17) 0.0227(12) 0.0355(13) 0.0061(12) F1 0.295(14) 0.186(10) 0.107(7) 0.006(6) 0.113(9) 0.053(9) F2 0.34(2) 0.255(16) 0.207(13) 0.087(12) 0.121(13) 0.215(16) F3 0.316(16) 0.100(7) 0.175(11) -0.008(7) 0.076(11) -0.069(9) F4 0.147(7) 0.115(6) 0.122(7) -0.014(5) -0.039(5) 0.006(5) F5 0.128(6) 0.084(5) 0.194(9) 0.022(5) 0.059(6) 0.042(4) F6 0.170(8) 0.102(6) 0.162(8) 0.015(5) 0.083(7) -0.024(5) F7 0.118(5) 0.159(7) 0.123(6) 0.087(6) 0.041(4) 0.030(5) F8 0.298(13) 0.190(9) 0.101(6) 0.040(6) 0.083(7) 0.170(10) F9 0.139(7) 0.130(7) 0.104(6) 0.027(5) 0.007(5) -0.015(5) C33 0.142(12) 0.111(11) 0.072(8) 0.018(7) 0.033(8) 0.008(9) C34 0.090(8) 0.088(8) 0.071(7) 0.014(6) 0.015(6) 0.017(6) C35 0.118(10) 0.090(8) 0.095(9) 0.041(7) 0.044(7) 0.055(7) O2 0.151(9) 0.268(14) 0.157(10) 0.152(10) 0.066(7) 0.131(9) O3 0.123(7) 0.149(8) 0.106(7) 0.015(6) 0.049(5) -0.037(6) O4 0.150(8) 0.119(7) 0.064(5) 0.036(5) 0.055(5) 0.030(6) O5 0.163(8) 0.114(7) 0.100(6) 0.059(6) 0.059(6) 0.027(6) O6 0.099(5) 0.089(5) 0.065(4) 0.027(4) -0.012(4) -0.001(4) O7 0.095(5) 0.095(6) 0.112(6) 0.009(5) 0.023(4) 0.039(4) O8 0.130(7) 0.072(5) 0.161(8) 0.027(5) 0.087(6) 0.038(5) O9 0.079(5) 0.154(8) 0.103(6) 0.032(6) 0.028(4) -0.015(5) O10 0.152(8) 0.069(5) 0.092(6) 0.034(4) 0.038(5) -0.002(5) O11 0.119(7) 0.133(8) 0.130(8) 0.026(7) 0.064(6) 0.041(6) C36 0.38(4) 0.080(12) 0.22(2) 0.029(13) 0.16(2) 0.011(15) C37 0.098(9) 0.098(10) 0.100(10) 0.009(8) 0.049(7) 0.003(7) C38 0.185(19) 0.37(3) 0.20(2) 0.21(2) 0.149(17) 0.16(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N2 1.932(6) . ? Pt1 N1 2.027(6) . ? Pt1 N3 2.032(6) . ? Pt1 N7 2.052(6) . ? Pt1 Pt2 3.1191(8) . ? Pt2 N5 1.919(6) . ? Pt2 N4 2.015(7) . ? Pt2 O1 2.025(6) . ? Pt2 N6 2.027(6) . ? O1 C31 1.289(9) . ? N1 C1 1.354(10) . ? N1 C5 1.377(10) . ? N2 C10 1.353(9) . ? N2 C6 1.375(9) . ? N3 C11 1.353(10) . ? N3 C15 1.354(10) . ? N4 C16 1.335(10) . ? N4 C20 1.389(10) . ? N5 C21 1.344(9) . ? N5 C25 1.364(9) . ? N6 C30 1.342(10) . ? N6 C26 1.355(9) . ? N7 C31 1.294(9) . ? N7 H7A 0.9000 . ? C1 C2 1.363(12) . ? C1 H1 0.9300 . ? C2 C3 1.368(13) . ? C2 H2 0.9300 . ? C3 C4 1.387(12) . ? C3 H3 0.9300 . ? C4 C5 1.377(11) . ? C4 H4 0.9300 . ? C5 C6 1.457(10) . ? C6 C7 1.372(11) . ? C7 C8 1.394(12) . ? C7 H7 0.9300 . ? C8 C9 1.401(13) . ? C8 H8 0.9300 . ? C9 C10 1.379(11) . ? C9 H9 0.9300 . ? C10 C11 1.488(11) . ? C11 C12 1.368(11) . ? C12 C13 1.390(13) . ? C12 H12 0.9300 . ? C13 C14 1.363(14) . ? C13 H13 0.9300 . ? C14 C15 1.382(12) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.374(13) . ? C16 H16 0.9300 . ? C17 C18 1.346(14) . ? C17 H17 0.9300 . ? C18 C19 1.381(13) . ? C18 H18 0.9300 . ? C19 C20 1.389(11) . ? C19 H19 0.9300 . ? C20 C21 1.450(11) . ? C21 C22 1.381(11) . ? C22 C23 1.386(12) . ? C22 H22 0.9300 . ? C23 C24 1.381(12) . ? C23 H23 0.9300 . ? C24 C25 1.386(11) . ? C24 H24 0.9300 . ? C25 C26 1.471(10) . ? C26 C27 1.392(11) . ? C27 C28 1.386(12) . ? C27 H27 0.9300 . ? C28 C29 1.354(13) . ? C28 H28 0.9300 . ? C29 C30 1.392(12) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.503(11) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? S1 O4 1.408(7) . ? S1 O3 1.429(8) . ? S1 O2 1.431(9) . ? S1 C33 1.779(15) . ? S2 O6 1.405(7) . ? S2 O7 1.421(7) . ? S2 O5 1.424(8) . ? S2 C34 1.818(12) . ? S3 O9 1.404(8) . ? S3 O10 1.435(8) . ? S3 O8 1.441(7) . ? S3 C35 1.805(13) . ? F1 C33 1.314(15) . ? F2 C33 1.422(18) . ? F3 C33 1.247(16) . ? F4 C34 1.275(13) . ? F5 C34 1.254(13) . ? F6 C34 1.346(14) . ? F7 C35 1.348(12) . ? F8 C35 1.281(12) . ? F9 C35 1.329(14) . ? O11 C37 1.265(14) . ? C36 C37 1.407(19) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.42(2) . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? O12 C40 1.20(3) . ? O12 C41 1.86(6) . ? C39 C40 1.27(5) . ? C39 C41 1.42(6) 2_666 ? C40 C41 0.99(5) 2_666 ? C40 C41 1.27(5) . ? C40 C40 2.03(6) 2_666 ? C41 C40 0.99(5) 2_666 ? C41 C41 1.03(8) 2_666 ? C41 C39 1.42(6) 2_666 ? 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 N2 Pt1 N1 81.5(3) . . ? N2 Pt1 N3 80.4(3) . . ? N1 Pt1 N3 161.5(3) . . ? N2 Pt1 N7 175.5(2) . . ? N1 Pt1 N7 99.2(3) . . ? N3 Pt1 N7 99.1(3) . . ? N2 Pt1 Pt2 98.70(17) . . ? N1 Pt1 Pt2 81.58(16) . . ? N3 Pt1 Pt2 104.87(17) . . ? N7 Pt1 Pt2 77.10(19) . . ? N5 Pt2 N4 81.4(3) . . ? N5 Pt2 O1 178.3(2) . . ? N4 Pt2 O1 97.1(3) . . ? N5 Pt2 N6 81.6(2) . . ? N4 Pt2 N6 162.8(3) . . ? O1 Pt2 N6 99.8(2) . . ? N5 Pt2 Pt1 101.48(15) . . ? N4 Pt2 Pt1 104.55(18) . . ? O1 Pt2 Pt1 79.70(16) . . ? N6 Pt2 Pt1 81.43(16) . . ? C31 O1 Pt2 127.5(5) . . ? C1 N1 C5 120.1(7) . . ? C1 N1 Pt1 127.6(5) . . ? C5 N1 Pt1 112.3(5) . . ? C10 N2 C6 123.3(7) . . ? C10 N2 Pt1 118.6(5) . . ? C6 N2 Pt1 116.7(5) . . ? C11 N3 C15 119.1(7) . . ? C11 N3 Pt1 113.8(5) . . ? C15 N3 Pt1 126.9(6) . . ? C16 N4 C20 119.4(7) . . ? C16 N4 Pt2 128.8(6) . . ? C20 N4 Pt2 111.8(5) . . ? C21 N5 C25 123.8(6) . . ? C21 N5 Pt2 118.5(5) . . ? C25 N5 Pt2 117.4(5) . . ? C30 N6 C26 120.3(7) . . ? C30 N6 Pt2 127.2(5) . . ? C26 N6 Pt2 112.5(5) . . ? C31 N7 Pt1 129.5(5) . . ? C31 N7 H7A 104.9 . . ? Pt1 N7 H7A 104.9 . . ? N1 C1 C2 120.6(8) . . ? N1 C1 H1 119.7 . . ? C2 C1 H1 119.7 . . ? C1 C2 C3 120.6(8) . . ? C1 C2 H2 119.7 . . ? C3 C2 H2 119.7 . . ? C2 C3 C4 119.2(8) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C5 C4 C3 119.8(8) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 N1 119.7(7) . . ? C4 C5 C6 124.9(7) . . ? N1 C5 C6 115.5(7) . . ? C7 C6 N2 118.4(7) . . ? C7 C6 C5 128.9(7) . . ? N2 C6 C5 112.7(7) . . ? C6 C7 C8 119.0(8) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? C7 C8 C9 121.9(8) . . ? C7 C8 H8 119.1 . . ? C9 C8 H8 119.1 . . ? C10 C9 C8 117.4(8) . . ? C10 C9 H9 121.3 . . ? C8 C9 H9 121.3 . . ? N2 C10 C9 120.0(7) . . ? N2 C10 C11 111.8(7) . . ? C9 C10 C11 128.2(7) . . ? N3 C11 C12 121.7(8) . . ? N3 C11 C10 114.5(7) . . ? C12 C11 C10 123.8(8) . . ? C11 C12 C13 119.1(9) . . ? C11 C12 H12 120.5 . . ? C13 C12 H12 120.5 . . ? C14 C13 C12 119.4(8) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C13 C14 C15 119.7(9) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? N3 C15 C14 120.9(9) . . ? N3 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? N4 C16 C17 121.8(9) . . ? N4 C16 H16 119.1 . . ? C17 C16 H16 119.1 . . ? C18 C17 C16 119.7(9) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C17 C18 C19 120.3(8) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C18 C19 C20 119.5(9) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C19 C20 N4 119.2(7) . . ? C19 C20 C21 125.2(8) . . ? N4 C20 C21 115.6(7) . . ? N5 C21 C22 119.0(7) . . ? N5 C21 C20 112.6(6) . . ? C22 C21 C20 128.4(7) . . ? C21 C22 C23 118.6(8) . . ? C21 C22 H22 120.7 . . ? C23 C22 H22 120.7 . . ? C24 C23 C22 121.6(8) . . ? C24 C23 H23 119.2 . . ? C22 C23 H23 119.2 . . ? C23 C24 C25 118.7(8) . . ? C23 C24 H24 120.6 . . ? C25 C24 H24 120.6 . . ? N5 C25 C24 118.3(7) . . ? N5 C25 C26 112.7(7) . . ? C24 C25 C26 129.1(7) . . ? N6 C26 C27 120.3(7) . . ? N6 C26 C25 115.4(7) . . ? C27 C26 C25 124.2(7) . . ? C28 C27 C26 119.1(8) . . ? C28 C27 H27 120.4 . . ? C26 C27 H27 120.4 . . ? C29 C28 C27 119.8(8) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C30 119.7(8) . . ? C28 C29 H29 120.1 . . ? C30 C29 H29 120.1 . . ? N6 C30 C29 120.7(8) . . ? N6 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? O1 C31 N7 125.9(7) . . ? O1 C31 C32 114.3(7) . . ? N7 C31 C32 119.7(8) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O4 S1 O3 115.7(6) . . ? O4 S1 O2 115.7(6) . . ? O3 S1 O2 115.2(7) . . ? O4 S1 C33 103.0(6) . . ? O3 S1 C33 103.2(7) . . ? O2 S1 C33 100.9(8) . . ? O6 S2 O7 114.3(5) . . ? O6 S2 O5 114.5(6) . . ? O7 S2 O5 114.8(6) . . ? O6 S2 C34 103.5(5) . . ? O7 S2 C34 105.9(5) . . ? O5 S2 C34 101.7(6) . . ? O9 S3 O10 118.9(6) . . ? O9 S3 O8 113.7(6) . . ? O10 S3 O8 112.8(5) . . ? O9 S3 C35 105.2(5) . . ? O10 S3 C35 102.1(5) . . ? O8 S3 C35 101.4(5) . . ? F3 C33 F1 110.0(13) . . ? F3 C33 F2 110.0(15) . . ? F1 C33 F2 107.1(14) . . ? F3 C33 S1 114.4(13) . . ? F1 C33 S1 111.1(11) . . ? F2 C33 S1 103.8(10) . . ? F5 C34 F4 109.2(11) . . ? F5 C34 F6 104.8(11) . . ? F4 C34 F6 107.5(12) . . ? F5 C34 S2 114.0(9) . . ? F4 C34 S2 112.7(9) . . ? F6 C34 S2 108.2(8) . . ? F8 C35 F9 110.3(13) . . ? F8 C35 F7 106.7(11) . . ? F9 C35 F7 105.1(10) . . ? F8 C35 S3 111.6(9) . . ? F9 C35 S3 111.8(9) . . ? F7 C35 S3 111.0(9) . . ? C37 C36 H36A 109.5 . . ? C37 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C37 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O11 C37 C36 117.1(16) . . ? O11 C37 C38 128.2(16) . . ? C36 C37 C38 114.4(16) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 O12 C41 42.4(18) . . ? C40 C39 C41 43(2) . 2_666 ? C41 C40 O12 149(5) 2_666 . ? C41 C40 C41 53(4) 2_666 . ? O12 C40 C41 98(4) . . ? C41 C40 C39 77(4) 2_666 . ? O12 C40 C39 133(4) . . ? C41 C40 C39 129(5) . . ? C41 C40 C40 30(3) 2_666 2_666 ? O12 C40 C40 120(3) . 2_666 ? C41 C40 C40 23(2) . 2_666 ? C39 C40 C40 107(4) . 2_666 ? C40 C41 C41 78(6) 2_666 2_666 ? C40 C41 C40 127(4) 2_666 . ? C41 C41 C40 50(4) 2_666 . ? C40 C41 C39 60(4) 2_666 2_666 ? C41 C41 C39 137(8) 2_666 2_666 ? C40 C41 C39 170(5) . 2_666 ? C40 C41 O12 164(4) 2_666 . ? C41 C41 O12 89(6) 2_666 . ? C40 C41 O12 40(3) . . ? C39 C41 O12 131(3) 2_666 . ? 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 N2 Pt1 Pt2 N5 5.6(2) . . . . ? N1 Pt1 Pt2 N4 9.6(3) . . . . ? N3 Pt1 Pt2 N6 8.4(2) . . . . ? _diffrn_measured_fraction_theta_max 0.928 _diffrn_reflns_theta_full 25.63 _diffrn_measured_fraction_theta_full 0.928 _refine_diff_density_max 0.901 _refine_diff_density_min -3.382 _refine_diff_density_rms 0.394 data_mar965 _database_code_depnum_ccdc_archive 'CCDC 297546' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C35 H26 F9 N7 O10 Pt2 S3' _chemical_formula_sum 'C35 H26 F9 N7 O10 Pt2 S3' _chemical_formula_weight 1361.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 34.308(7) _cell_length_b 13.701(3) _cell_length_c 24.105(5) _cell_angle_alpha 90.00 _cell_angle_beta 129.42(3) _cell_angle_gamma 90.00 _cell_volume 8753(3) _cell_formula_units_Z 8 _cell_measurement_temperature 253(2) _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _exptl_crystal_description prism _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.067 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5200 _exptl_absorpt_coefficient_mu 6.630 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 253(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 'marresearch IPDS mar300' _diffrn_measurement_method oscillation _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16747 _diffrn_reflns_av_R_equivalents 0.0733 _diffrn_reflns_av_sigmaI/netI 0.1647 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 25.06 _reflns_number_total 4913 _reflns_number_gt 2369 _reflns_threshold_expression >2sigma(I) _computing_data_collection marcontrol _computing_cell_refinement scalepack _computing_data_reduction denzo _computing_structure_solution SIR-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.1401P)^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 4913 _refine_ls_number_parameters 275 _refine_ls_number_restraints 211 _refine_ls_R_factor_all 0.1279 _refine_ls_R_factor_gt 0.0736 _refine_ls_wR_factor_ref 0.2408 _refine_ls_wR_factor_gt 0.2184 _refine_ls_goodness_of_fit_ref 0.930 _refine_ls_restrained_S_all 0.935 _refine_ls_shift/su_max 0.000 _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 0.16516(3) 0.22992(8) 0.46280(5) 0.0512(4) Uani 1 1 d . . . Pt2 Pt 0.06086(3) 0.23257(8) 0.31387(5) 0.0540(5) Uani 1 1 d . . . N1 N 0.1579(6) 0.1295(14) 0.5149(9) 0.046(5) Uiso 1 1 d . . . N2 N 0.1944(6) 0.1195(14) 0.4506(9) 0.044(5) Uiso 1 1 d . . . N3 N 0.1825(7) 0.2972(16) 0.4060(10) 0.058(6) Uiso 1 1 d . . . N4 N 0.0550(7) 0.1070(16) 0.3511(11) 0.066(6) Uiso 1 1 d . . . N5 N 0.0740(6) 0.1439(14) 0.2649(9) 0.045(5) Uiso 1 1 d . . . N6 N 0.0676(8) 0.3301(18) 0.2563(11) 0.067(6) Uiso 1 1 d . . . N7 N 0.1314(7) 0.3411(15) 0.4714(11) 0.063(6) Uiso 1 1 d . . . H7 H 0.1395 0.3342 0.5147 0.075 Uiso 1 1 calc R . . C1 C 0.1429(9) 0.146(2) 0.5543(13) 0.073(9) Uiso 1 1 d . . . H1 H 0.1341 0.2068 0.5607 0.087 Uiso 1 1 calc R . . C2 C 0.1424(14) 0.054(3) 0.5857(19) 0.130(14) Uiso 1 1 d . . . H2 H 0.1216 0.0558 0.5980 0.155 Uiso 1 1 calc R . . C3 C 0.1663(15) -0.032(4) 0.600(2) 0.169(18) Uiso 1 1 d . . . H3 H 0.1738 -0.0771 0.6344 0.203 Uiso 1 1 calc R . . C4 C 0.1779(11) -0.041(3) 0.5532(17) 0.110(12) Uiso 1 1 d . . . H4 H 0.1869 -0.1017 0.5479 0.132 Uiso 1 1 calc R . . C5 C 0.1765(9) 0.038(2) 0.5142(13) 0.061(8) Uiso 1 1 d . . . C6 C 0.1925(8) 0.0326(18) 0.4736(11) 0.041(6) Uiso 1 1 d . . . C7 C 0.2098(10) -0.048(2) 0.4610(15) 0.082(9) Uiso 1 1 d . . . H7A H 0.2135 -0.1075 0.4826 0.099 Uiso 1 1 calc R . . C8 C 0.2211(10) -0.040(2) 0.4168(16) 0.093(10) Uiso 1 1 d . . . H8 H 0.2278 -0.0967 0.4025 0.112 Uiso 1 1 calc R . . C9 C 0.2232(9) 0.050(2) 0.3919(14) 0.071(8) Uiso 1 1 d . . . H9 H 0.2356 0.0566 0.3672 0.086 Uiso 1 1 calc R . . C10 C 0.2060(9) 0.129(2) 0.4057(13) 0.059(7) Uiso 1 1 d . . . C11 C 0.2042(10) 0.231(2) 0.3857(15) 0.066(8) Uiso 1 1 d . . . C12 C 0.2166(10) 0.267(2) 0.3462(15) 0.074(9) Uiso 1 1 d . . . H12 H 0.2298 0.2246 0.3318 0.088 Uiso 1 1 calc R . . C13 C 0.2103(12) 0.368(3) 0.3257(17) 0.108(12) Uiso 1 1 d . . . H13 H 0.2183 0.3915 0.2977 0.129 Uiso 1 1 calc R . . C14 C 0.1922(10) 0.428(2) 0.3494(14) 0.076(9) Uiso 1 1 d . . . H14 H 0.1885 0.4941 0.3385 0.091 Uiso 1 1 calc R . . C15 C 0.1796(9) 0.394(2) 0.3883(14) 0.068(8) Uiso 1 1 d . . . H15 H 0.1681 0.4380 0.4042 0.081 Uiso 1 1 calc R . . C16 C 0.0417(8) 0.097(2) 0.3932(12) 0.053(7) Uiso 1 1 d . . . H16 H 0.0360 0.1522 0.4099 0.063 Uiso 1 1 calc R . . C17 C 0.0369(8) 0.007(2) 0.4106(13) 0.064(8) Uiso 1 1 d . . . H17 H 0.0276 0.0011 0.4393 0.077 Uiso 1 1 calc R . . C18 C 0.0451(9) -0.077(2) 0.3875(13) 0.070(8) Uiso 1 1 d . . . H18 H 0.0405 -0.1385 0.3992 0.084 Uiso 1 1 calc R . . C19 C 0.0610(9) -0.068(2) 0.3448(14) 0.081(9) Uiso 1 1 d . . . H19 H 0.0697 -0.1225 0.3319 0.097 Uiso 1 1 calc R . . C20 C 0.0630(8) 0.0260(19) 0.3233(12) 0.048(7) Uiso 1 1 d . . . C21 C 0.0748(8) 0.0467(19) 0.2777(12) 0.053(7) Uiso 1 1 d . . . C22 C 0.0886(9) -0.023(2) 0.2501(14) 0.076(9) Uiso 1 1 d . . . H22 H 0.0917 -0.0895 0.2588 0.091 Uiso 1 1 calc R . . C23 C 0.0976(10) 0.028(2) 0.2052(15) 0.086(10) Uiso 1 1 d . . . H23 H 0.1072 -0.0109 0.1842 0.104 Uiso 1 1 calc R . . C24 C 0.0934(10) 0.123(2) 0.1911(15) 0.081(9) Uiso 1 1 d . . . H24 H 0.0977 0.1465 0.1590 0.098 Uiso 1 1 calc R . . C25 C 0.0835(9) 0.183(2) 0.2219(13) 0.058(7) Uiso 1 1 d . . . C26 C 0.0820(9) 0.285(2) 0.2206(14) 0.062(8) Uiso 1 1 d . . . C27 C 0.0871(9) 0.339(2) 0.1773(14) 0.075(9) Uiso 1 1 d . . . H27 H 0.0931 0.3107 0.1482 0.090 Uiso 1 1 calc R . . C28 C 0.0825(11) 0.444(3) 0.1808(16) 0.098(11) Uiso 1 1 d . . . H28 H 0.0887 0.4860 0.1568 0.117 Uiso 1 1 calc R . . C29 C 0.0699(10) 0.479(2) 0.2170(16) 0.088(10) Uiso 1 1 d . . . H29 H 0.0669 0.5465 0.2175 0.106 Uiso 1 1 calc R . . C30 C 0.0609(9) 0.427(2) 0.2532(14) 0.074(9) Uiso 1 1 d . . . H30 H 0.0501 0.4560 0.2762 0.088 Uiso 1 1 calc R . . C31 C 0.0840(10) 0.362(2) 0.4277(15) 0.069(8) Uiso 1 1 d . . . C32 C 0.0653(10) 0.439(2) 0.4514(15) 0.086(9) Uiso 1 1 d . . . H32A H 0.0749 0.5028 0.4471 0.129 Uiso 1 1 calc R . . H32B H 0.0800 0.4279 0.5005 0.129 Uiso 1 1 calc R . . H32C H 0.0292 0.4356 0.4216 0.129 Uiso 1 1 calc R . . C33 C 0.0120(7) 0.3125(13) 0.5556(9) 0.167(18) Uiso 1 1 d D . . C34 C 0.2852(7) 0.1893(14) 0.2528(10) 0.241(6) Uiso 1 1 d D . . S1 S 0.0059(3) 0.1955(6) 0.5154(4) 0.088(3) Uani 1 1 d D . . S2 S 0.2884(4) 0.0813(10) 0.3003(6) 0.162(6) Uani 1 1 d D . . O1 O 0.0504(6) 0.3312(14) 0.3653(9) 0.074(5) Uiso 1 1 d . . . O2 O 0.0404(7) 0.1347(14) 0.5733(10) 0.159(10) Uiso 1 1 d D . . O3 O -0.0440(6) 0.1670(14) 0.4787(9) 0.122(8) Uiso 1 1 d D . . O4 O 0.0179(7) 0.2170(14) 0.4711(9) 0.116(8) Uiso 1 1 d D . . O5 O 0.3148(10) 0.111(2) 0.3710(9) 0.241(6) Uiso 1 1 d D . . O6 O 0.3076(11) 0.0106(17) 0.2801(17) 0.241(6) Uiso 1 1 d D . . O7 O 0.2373(7) 0.062(2) 0.2662(13) 0.241(6) Uiso 1 1 d D . . F1 F 0.0015(10) 0.3143(18) 0.6017(12) 0.248(14) Uiso 1 1 d D . . F2 F -0.0184(8) 0.3860(14) 0.5073(12) 0.221(12) Uiso 1 1 d D . . F3 F 0.0599(8) 0.3537(17) 0.5961(13) 0.263(15) Uiso 1 1 d D . . F4 F 0.2622(9) 0.1771(19) 0.1804(9) 0.241(6) Uiso 1 1 d D . . F5 F 0.3314(8) 0.2279(17) 0.2786(13) 0.241(6) Uiso 1 1 d D . . F6 F 0.2592(10) 0.2704(15) 0.2487(15) 0.241(6) Uiso 1 1 d D . . S3 S 0.1335(7) 0.3374(19) 0.9083(9) 0.419(17) Uiso 1 1 d D . . O8 O 0.1582(15) 0.283(3) 0.9709(16) 0.401(13) Uiso 1 1 d D . . O9 O 0.0826(9) 0.310(4) 0.8541(17) 0.401(13) Uiso 1 1 d D . . O10 O 0.1381(17) 0.438(2) 0.922(2) 0.401(13) Uiso 1 1 d D . . C35 C 0.1630(9) 0.314(2) 0.8698(11) 0.26(3) Uiso 1 1 d D . . F7 F 0.2153(9) 0.310(4) 0.9132(17) 0.401(13) Uiso 1 1 d D . . F8 F 0.1503(17) 0.224(2) 0.833(2) 0.401(13) Uiso 1 1 d D . . F9 F 0.1515(15) 0.379(3) 0.8159(18) 0.401(13) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0410(7) 0.0556(9) 0.0446(7) -0.0065(5) 0.0214(6) 0.0018(5) Pt2 0.0405(7) 0.0491(9) 0.0532(7) -0.0064(5) 0.0208(6) 0.0006(5) S1 0.105(7) 0.095(7) 0.091(6) -0.001(5) 0.075(6) 0.013(5) S2 0.162(10) 0.229(16) 0.128(9) -0.085(10) 0.108(9) -0.057(10) _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 N2 1.939(18) . ? Pt1 N1 1.981(19) . ? Pt1 N7 2.00(2) . ? Pt1 N3 2.03(2) . ? Pt1 Pt2 3.063(2) . ? Pt2 N5 1.935(18) . ? Pt2 N4 2.01(2) . ? Pt2 O1 2.013(19) . ? Pt2 N6 2.04(2) . ? N1 C1 1.36(3) . ? N1 C5 1.41(3) . ? N2 C6 1.33(3) . ? N2 C10 1.38(3) . ? N3 C15 1.37(3) . ? N3 C11 1.44(3) . ? N4 C16 1.36(3) . ? N4 C20 1.41(3) . ? N5 C21 1.36(3) . ? N5 C25 1.38(3) . ? N6 C30 1.34(3) . ? N6 C26 1.38(3) . ? N7 C31 1.29(3) . ? C1 C2 1.47(4) . ? C2 C3 1.35(5) . ? C3 C4 1.42(5) . ? C4 C5 1.41(4) . ? C5 C6 1.40(3) . ? C6 C7 1.38(3) . ? C7 C8 1.35(3) . ? C8 C9 1.40(4) . ? C9 C10 1.37(3) . ? C10 C11 1.47(3) . ? C11 C12 1.36(4) . ? C12 C13 1.44(4) . ? C13 C14 1.35(4) . ? C14 C15 1.34(3) . ? C16 C17 1.35(3) . ? C17 C18 1.39(3) . ? C18 C19 1.44(3) . ? C19 C20 1.40(3) . ? C20 C21 1.42(3) . ? C21 C22 1.40(3) . ? C22 C23 1.47(4) . ? C23 C24 1.33(4) . ? C24 C25 1.29(3) . ? C25 C26 1.41(3) . ? C26 C27 1.38(3) . ? C27 C28 1.46(4) . ? C28 C29 1.29(4) . ? C29 C30 1.31(4) . ? C31 O1 1.25(3) . ? C31 C32 1.52(3) . ? C33 F1 1.369(17) . ? C33 F2 1.384(17) . ? C33 F3 1.391(17) . ? C33 S1 1.816(15) . ? C34 F6 1.387(17) . ? C34 F5 1.389(17) . ? C34 F4 1.398(17) . ? C34 S2 1.831(16) . ? S1 O2 1.395(15) . ? S1 O3 1.396(14) . ? S1 O4 1.397(14) . ? S2 O5 1.390(16) . ? S2 O7 1.410(16) . ? S2 O6 1.421(16) . ? S3 O8 1.392(17) . ? S3 O10 1.404(17) . ? S3 O9 1.415(17) . ? S3 C35 1.783(16) . ? C35 F7 1.391(18) . ? C35 F9 1.409(18) . ? C35 F8 1.414(18) . ? 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 N2 Pt1 N1 80.8(8) . . ? N2 Pt1 N7 177.0(7) . . ? N1 Pt1 N7 98.6(8) . . ? N2 Pt1 N3 81.4(8) . . ? N1 Pt1 N3 162.1(8) . . ? N7 Pt1 N3 99.3(8) . . ? N2 Pt1 Pt2 99.4(5) . . ? N1 Pt1 Pt2 103.2(5) . . ? N7 Pt1 Pt2 77.9(6) . . ? N3 Pt1 Pt2 80.1(5) . . ? N5 Pt2 N4 82.2(8) . . ? N5 Pt2 O1 176.1(8) . . ? N4 Pt2 O1 101.1(8) . . ? N5 Pt2 N6 80.0(9) . . ? N4 Pt2 N6 161.9(9) . . ? O1 Pt2 N6 96.9(9) . . ? N5 Pt2 Pt1 99.0(5) . . ? N4 Pt2 Pt1 80.8(6) . . ? O1 Pt2 Pt1 79.5(5) . . ? N6 Pt2 Pt1 104.6(6) . . ? C1 N1 C5 122(2) . . ? C1 N1 Pt1 125.7(18) . . ? C5 N1 Pt1 111.7(16) . . ? C6 N2 C10 122(2) . . ? C6 N2 Pt1 117.8(16) . . ? C10 N2 Pt1 118.8(16) . . ? C15 N3 C11 117(2) . . ? C15 N3 Pt1 130.8(18) . . ? C11 N3 Pt1 112.3(18) . . ? C16 N4 C20 123(2) . . ? C16 N4 Pt2 126.5(18) . . ? C20 N4 Pt2 110.8(17) . . ? C21 N5 C25 124(2) . . ? C21 N5 Pt2 117.1(16) . . ? C25 N5 Pt2 118.4(17) . . ? C30 N6 C26 122(2) . . ? C30 N6 Pt2 126.5(19) . . ? C26 N6 Pt2 111.9(19) . . ? C31 N7 Pt1 126.7(19) . . ? N1 C1 C2 110(3) . . ? C3 C2 C1 132(4) . . ? C2 C3 C4 107(4) . . ? C5 C4 C3 124(4) . . ? C6 C5 C4 124(3) . . ? C6 C5 N1 116(2) . . ? C4 C5 N1 120(3) . . ? N2 C6 C7 119(2) . . ? N2 C6 C5 113(2) . . ? C7 C6 C5 128(3) . . ? C8 C7 C6 119(3) . . ? C7 C8 C9 122(3) . . ? C10 C9 C8 117(3) . . ? C9 C10 N2 120(3) . . ? C9 C10 C11 127(3) . . ? N2 C10 C11 112(2) . . ? C12 C11 N3 118(3) . . ? C12 C11 C10 128(3) . . ? N3 C11 C10 114(2) . . ? C11 C12 C13 123(3) . . ? C14 C13 C12 116(3) . . ? C15 C14 C13 121(3) . . ? C14 C15 N3 124(3) . . ? C17 C16 N4 119(3) . . ? C16 C17 C18 123(3) . . ? C17 C18 C19 118(3) . . ? C20 C19 C18 118(3) . . ? C19 C20 N4 118(2) . . ? C19 C20 C21 125(3) . . ? N4 C20 C21 117(2) . . ? N5 C21 C22 121(2) . . ? N5 C21 C20 113(2) . . ? C22 C21 C20 125(3) . . ? C21 C22 C23 109(3) . . ? C24 C23 C22 128(3) . . ? C25 C24 C23 120(3) . . ? C24 C25 N5 118(3) . . ? C24 C25 C26 130(3) . . ? N5 C25 C26 112(2) . . ? C27 C26 N6 120(3) . . ? C27 C26 C25 122(3) . . ? N6 C26 C25 117(2) . . ? C26 C27 C28 114(3) . . ? C29 C28 C27 120(3) . . ? C28 C29 C30 125(4) . . ? C29 C30 N6 118(3) . . ? O1 C31 N7 129(3) . . ? O1 C31 C32 114(2) . . ? N7 C31 C32 118(3) . . ? F1 C33 F2 103.0(14) . . ? F1 C33 F3 102.9(14) . . ? F2 C33 F3 102.7(14) . . ? F1 C33 S1 116.7(13) . . ? F2 C33 S1 115.1(13) . . ? F3 C33 S1 114.6(13) . . ? F6 C34 F5 103.1(14) . . ? F6 C34 F4 100.3(14) . . ? F5 C34 F4 100.5(14) . . ? F6 C34 S2 118.2(13) . . ? F5 C34 S2 115.4(13) . . ? F4 C34 S2 116.5(13) . . ? O2 S1 O3 112.8(11) . . ? O2 S1 O4 114.7(10) . . ? O3 S1 O4 114.4(10) . . ? O2 S1 C33 104.8(10) . . ? O3 S1 C33 105.3(9) . . ? O4 S1 C33 103.4(9) . . ? O5 S2 O7 111.8(14) . . ? O5 S2 O6 123(2) . . ? O7 S2 O6 110.3(13) . . ? O5 S2 C34 105.3(12) . . ? O7 S2 C34 103.3(12) . . ? O6 S2 C34 101.1(11) . . ? C31 O1 Pt2 125.4(18) . . ? O8 S3 O10 111.6(14) . . ? O8 S3 O9 113.7(14) . . ? O10 S3 O9 111.6(14) . . ? O8 S3 C35 108.2(13) . . ? O10 S3 C35 107.0(13) . . ? O9 S3 C35 104.2(13) . . ? F7 C35 F9 100.8(15) . . ? F7 C35 F8 100.3(14) . . ? F9 C35 F8 100.0(14) . . ? F7 C35 S3 120.1(14) . . ? F9 C35 S3 116.5(13) . . ? F8 C35 S3 116.0(14) . . ? _diffrn_measured_fraction_theta_max 0.633 _diffrn_reflns_theta_full 25.06 _diffrn_measured_fraction_theta_full 0.633 _refine_diff_density_max 1.659 _refine_diff_density_min -1.817 _refine_diff_density_rms 0.248