# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Daniela Pucci' _publ_contact_author_email D.PUCCI@UNICAL.IT _publ_section_title ; Bioactive fragments synergically involved in the design of new generation Pt(II) and Pd(II)-based anticancer compounds ; loop_ _publ_author_name 'Daniela Pucci' 'Anna Bellusci' 'Sergio Bernardini' 'Rossana Bloise' 'Alessandra Crispini' ; G.Federici ; 'Paola Liguori' 'Maria Fatima Lucas' 'Nino Russo' 'Alessandra Valentini' # Attachment 'acrispinirevised2.CIF' data_(1) _database_code_depnum_ccdc_archive 'CCDC 611401' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_formula_moiety 'C51 H77 N2 O6 Pt, C F3 O3 S, H2 O' _chemical_formula_sum 'C52 H79 F3 N2 O10 Pt S' _chemical_formula_weight 1176.32 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4536(10) _cell_length_b 11.7638(15) _cell_length_c 27.970(3) _cell_angle_alpha 90.443(4) _cell_angle_beta 97.657(4) _cell_angle_gamma 105.588(5) _cell_volume 2652.6(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5130 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 26.25 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.473 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1212 _exptl_absorpt_coefficient_mu 2.752 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35297 _diffrn_reflns_av_R_equivalents 0.0692 _diffrn_reflns_av_sigmaI/netI 0.0828 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 26.37 _reflns_number_total 10839 _reflns_number_gt 8658 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10839 _refine_ls_number_parameters 680 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0589 _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_ref 0.0735 _refine_ls_wR_factor_gt 0.0670 _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_restrained_S_all 0.992 _refine_ls_shift/su_max 0.024 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.61299(2) 1.420372(16) 1.031197(6) 0.01673(6) Uani 1 1 d . . . S S 0.0850(5) -0.0154(7) 0.1185(3) 0.0265(11) Uani 0.70 1 d P A 1 O7 O 0.2045(16) -0.0877(13) 0.1383(5) 0.062(4) Uani 0.70 1 d P A 1 O8 O 0.0831(7) 0.0086(6) 0.06880(15) 0.0627(19) Uani 0.70 1 d P A 1 O9 O -0.0754(5) -0.0466(4) 0.13424(16) 0.0287(11) Uani 0.70 1 d P A 1 C52 C 0.1864(11) 0.1280(7) 0.1479(3) 0.0336(18) Uani 0.70 1 d P A 1 F1 F 0.0981(8) 0.2034(6) 0.1347(3) 0.062(2) Uani 0.70 1 d P A 1 F2 F 0.2150(16) 0.1258(10) 0.1972(4) 0.070(3) Uani 0.70 1 d P A 1 F3 F 0.3361(5) 0.1720(4) 0.13482(18) 0.0507(12) Uani 0.70 1 d P A 1 SA S 0.1402(13) -0.0096(17) 0.1224(6) 0.031(3) Uani 0.30 1 d P B 2 O7A O 0.2607(18) 0.0671(13) 0.0934(5) 0.069(4) Uani 0.30 1 d P B 2 O8A O -0.021(2) -0.0469(13) 0.0954(6) 0.065(4) Uiso 0.30 1 d P B 2 O9A O 0.187(3) -0.087(3) 0.1443(7) 0.017(4) Uiso 0.30 1 d P B 2 C52A C 0.133(3) 0.094(2) 0.1676(9) 0.046(6) Uiso 0.30 1 d P B 2 F1A F 0.0096(18) 0.0452(11) 0.1932(4) 0.085(4) Uani 0.30 1 d P B 2 F2A F 0.097(3) 0.1937(19) 0.1555(5) 0.048(5) Uiso 0.30 1 d P B 2 F3A F 0.248(5) 0.115(4) 0.1919(13) 0.160(18) Uani 0.30 1 d P B 2 O1 O 0.7077(3) 1.5794(2) 1.06556(9) 0.0194(7) Uani 1 1 d . . . O2 O 0.4805(3) 1.3955(3) 1.08623(9) 0.0206(7) Uani 1 1 d . . . O3 O 1.1049(4) 1.5512(3) 0.84722(10) 0.0353(9) Uani 1 1 d . . . O4 O 0.9725(3) 1.3596(2) 0.83124(9) 0.0204(7) Uani 1 1 d . . . O5 O 0.2405(4) 0.8472(3) 0.93556(10) 0.0253(8) Uani 1 1 d . . . O6 O 0.3667(4) 0.9340(2) 0.87423(9) 0.0209(7) Uani 1 1 d . . . O10 O 0.0059(5) 0.7965(3) 0.00626(15) 0.0651(12) Uani 1 1 d D . . H10W H 0.053(6) 0.834(3) -0.0224(9) 0.050 Uiso 1 1 d D . . H11W H 0.027(6) 0.870(2) 0.0265(11) 0.050 Uiso 1 1 d D . . N1 N 0.7467(4) 1.4405(3) 0.97684(11) 0.0181(8) Uani 1 1 d . . . N2 N 0.5196(4) 1.2638(3) 0.99758(11) 0.0172(8) Uani 1 1 d . . . C1 C 0.8530(5) 1.5433(4) 0.96799(13) 0.0176(10) Uani 1 1 d . . . H1A H 0.8673 1.6112 0.9884 0.021 Uiso 1 1 calc R . . C2 C 0.9416(5) 1.5508(4) 0.92946(13) 0.0182(10) Uani 1 1 d . . . H2A H 1.0155 1.6236 0.9230 0.022 Uiso 1 1 calc R . . C3 C 0.9208(5) 1.4499(4) 0.90026(13) 0.0162(9) Uani 1 1 d . . . C4 C 0.8137(5) 1.3436(4) 0.90974(13) 0.0155(9) Uani 1 1 d . . . H4A H 0.8020 1.2739 0.8907 0.019 Uiso 1 1 calc R . . C5 C 0.7239(5) 1.3418(4) 0.94791(13) 0.0173(10) Uani 1 1 d . . . C6 C 0.5937(5) 1.2401(4) 0.96005(13) 0.0166(10) Uani 1 1 d . . . C7 C 0.5359(5) 1.1323(4) 0.93385(14) 0.0188(10) Uani 1 1 d . . . H7A H 0.5908 1.1158 0.9082 0.023 Uiso 1 1 calc R . . C8 C 0.3968(5) 1.0489(4) 0.94561(14) 0.0184(10) Uani 1 1 d . . . C9 C 0.3234(5) 1.0747(4) 0.98459(14) 0.0243(11) Uani 1 1 d . . . H9A H 0.2296 1.0186 0.9936 0.029 Uiso 1 1 calc R . . C10 C 0.3867(5) 1.1814(4) 1.00991(14) 0.0244(11) Uani 1 1 d . . . H10A H 0.3365 1.1979 1.0366 0.029 Uiso 1 1 calc R . . C11 C 0.6333(5) 1.5934(4) 1.10299(13) 0.0172(10) Uani 1 1 d . . . C12 C 0.6771(5) 1.7057(4) 1.12543(14) 0.0207(10) Uani 1 1 d . . . H12A H 0.7630 1.7622 1.1129 0.025 Uiso 1 1 calc R . . C13 C 0.6146(5) 1.7479(4) 1.16334(14) 0.0255(11) Uani 1 1 d . . . H13A H 0.6561 1.8303 1.1709 0.031 Uiso 1 1 calc R . . C14 C 0.4996(6) 1.6860(4) 1.19173(15) 0.0298(12) Uani 1 1 d . . . H14A H 0.4720 1.7309 1.2161 0.036 Uiso 1 1 calc R . . C15 C 0.4205(6) 1.5653(4) 1.18818(14) 0.0281(12) Uani 1 1 d . . . H15A H 0.3541 1.5378 1.2128 0.034 Uiso 1 1 calc R . . C16 C 0.4232(5) 1.4797(4) 1.15480(14) 0.0225(11) Uani 1 1 d . . . H16A H 0.3563 1.4028 1.1595 0.027 Uiso 1 1 calc R . . C17 C 0.5097(5) 1.4884(4) 1.11471(14) 0.0196(10) Uani 1 1 d . . . C18 C 1.0117(5) 1.4611(4) 0.85691(14) 0.0171(9) Uani 1 1 d . . . C19 C 1.0448(5) 1.3613(4) 0.78648(13) 0.0200(10) Uani 1 1 d . . . H19A H 1.1665 1.3959 0.7928 0.024 Uiso 1 1 calc R . . H19B H 0.9973 1.4093 0.7626 0.024 Uiso 1 1 calc R . . C20 C 1.0042(5) 1.2352(4) 0.76750(14) 0.0222(10) Uani 1 1 d . . . H20A H 0.8823 1.2013 0.7622 0.027 Uiso 1 1 calc R . . H20B H 1.0518 1.1884 0.7918 0.027 Uiso 1 1 calc R . . C21 C 1.0728(5) 1.2261(4) 0.71996(13) 0.0208(10) Uani 1 1 d . . . H21A H 1.0157 1.2657 0.6948 0.025 Uiso 1 1 calc R . . H21B H 1.1923 1.2686 0.7244 0.025 Uiso 1 1 calc R . . C22 C 1.0515(5) 1.0994(4) 0.70236(13) 0.0210(10) Uani 1 1 d . . . H22A H 0.9346 1.0537 0.7024 0.025 Uiso 1 1 calc R . . H22B H 1.1217 1.0632 0.7252 0.025 Uiso 1 1 calc R . . C23 C 1.0975(5) 1.0901(4) 0.65183(13) 0.0215(10) Uani 1 1 d . . . H23A H 1.0264 1.1257 0.6290 0.026 Uiso 1 1 calc R . . H23B H 1.2139 1.1368 0.6518 0.026 Uiso 1 1 calc R . . C24 C 1.0789(5) 0.9641(4) 0.63383(13) 0.0203(10) Uani 1 1 d . . . H24A H 0.9636 0.9166 0.6351 0.024 Uiso 1 1 calc R . . H24B H 1.1535 0.9296 0.6559 0.024 Uiso 1 1 calc R . . C25 C 1.1183(5) 0.9550(4) 0.58245(13) 0.0207(10) Uani 1 1 d . . . H25A H 1.0435 0.9891 0.5604 0.025 Uiso 1 1 calc R . . H25B H 1.2335 1.0027 0.5812 0.025 Uiso 1 1 calc R . . C26 C 1.1002(5) 0.8287(4) 0.56456(13) 0.0192(10) Uani 1 1 d . . . H26A H 0.9852 0.7808 0.5660 0.023 Uiso 1 1 calc R . . H26B H 1.1756 0.7946 0.5865 0.023 Uiso 1 1 calc R . . C27 C 1.1392(5) 0.8201(4) 0.51282(13) 0.0199(10) Uani 1 1 d . . . H27A H 1.0636 0.8541 0.4909 0.024 Uiso 1 1 calc R . . H27B H 1.2541 0.8682 0.5114 0.024 Uiso 1 1 calc R . . C28 C 1.1215(5) 0.6942(4) 0.49489(13) 0.0194(10) Uani 1 1 d . . . H28A H 1.0068 0.6460 0.4965 0.023 Uiso 1 1 calc R . . H28B H 1.1976 0.6604 0.5167 0.023 Uiso 1 1 calc R . . C29 C 1.1590(5) 0.6853(4) 0.44330(13) 0.0231(11) Uani 1 1 d . . . H29A H 1.0834 0.7198 0.4216 0.028 Uiso 1 1 calc R . . H29B H 1.2738 0.7334 0.4418 0.028 Uiso 1 1 calc R . . C30 C 1.1409(6) 0.5597(4) 0.42460(14) 0.0224(10) Uani 1 1 d . . . H30A H 1.0261 0.5115 0.4261 0.027 Uiso 1 1 calc R . . H30B H 1.2168 0.5251 0.4461 0.027 Uiso 1 1 calc R . . C31 C 1.1784(5) 0.5524(4) 0.37294(13) 0.0224(10) Uani 1 1 d . . . H31A H 1.1031 0.5876 0.3515 0.027 Uiso 1 1 calc R . . H31B H 1.2935 0.6001 0.3715 0.027 Uiso 1 1 calc R . . C32 C 1.1592(6) 0.4278(4) 0.35415(14) 0.0236(10) Uani 1 1 d . . . H32A H 1.0439 0.3802 0.3553 0.028 Uiso 1 1 calc R . . H32B H 1.2338 0.3924 0.3758 0.028 Uiso 1 1 calc R . . C33 C 1.1980(6) 0.4205(4) 0.30280(14) 0.0286(11) Uani 1 1 d . . . H33A H 1.1253 0.4578 0.2814 0.034 Uiso 1 1 calc R . . H33B H 1.3141 0.4667 0.3019 0.034 Uiso 1 1 calc R . . C34 C 1.1758(6) 0.2964(4) 0.28288(16) 0.0389(13) Uani 1 1 d . . . H34A H 1.2031 0.2995 0.2499 0.058 Uiso 1 1 calc R . . H34B H 1.0605 0.2502 0.2827 0.058 Uiso 1 1 calc R . . H34C H 1.2496 0.2591 0.3032 0.058 Uiso 1 1 calc R . . C35 C 0.3263(5) 0.9332(4) 0.91860(15) 0.0210(10) Uani 1 1 d . . . C36 C 0.3063(5) 0.8210(4) 0.84704(13) 0.0207(10) Uani 1 1 d . . . H36A H 0.1860 0.7885 0.8481 0.025 Uiso 1 1 calc R . . H36B H 0.3639 0.7642 0.8618 0.025 Uiso 1 1 calc R . . C37 C 0.3373(5) 0.8372(4) 0.79543(13) 0.0208(10) Uani 1 1 d . . . H37A H 0.4533 0.8837 0.7945 0.025 Uiso 1 1 calc R . . H37B H 0.2626 0.8808 0.7787 0.025 Uiso 1 1 calc R . . C38 C 0.3060(6) 0.7169(4) 0.77018(13) 0.0229(10) Uani 1 1 d . . . H38A H 0.1888 0.6730 0.7710 0.027 Uiso 1 1 calc R . . H38B H 0.3760 0.6730 0.7890 0.027 Uiso 1 1 calc R . . C39 C 0.3391(6) 0.7166(4) 0.71795(13) 0.0219(10) Uani 1 1 d . . . H39A H 0.2631 0.7542 0.6980 0.026 Uiso 1 1 calc R . . H39B H 0.4542 0.7636 0.7162 0.026 Uiso 1 1 calc R . . C40 C 0.3144(5) 0.5918(4) 0.69768(14) 0.0223(10) Uani 1 1 d . . . H40A H 0.1990 0.5458 0.6998 0.027 Uiso 1 1 calc R . . H40B H 0.3890 0.5546 0.7184 0.027 Uiso 1 1 calc R . . C41 C 0.3465(5) 0.5821(4) 0.64564(14) 0.0217(10) Uani 1 1 d . . . H41A H 0.4611 0.6292 0.6431 0.026 Uiso 1 1 calc R . . H41B H 0.2698 0.6167 0.6245 0.026 Uiso 1 1 calc R . . C42 C 0.3246(5) 0.4553(4) 0.62733(14) 0.0220(10) Uani 1 1 d . . . H42A H 0.3997 0.4202 0.6489 0.026 Uiso 1 1 calc R . . H42B H 0.2094 0.4087 0.6293 0.026 Uiso 1 1 calc R . . C43 C 0.3596(5) 0.4446(4) 0.57567(13) 0.0206(10) Uani 1 1 d . . . H43A H 0.2836 0.4787 0.5540 0.025 Uiso 1 1 calc R . . H43B H 0.4744 0.4918 0.5735 0.025 Uiso 1 1 calc R . . C44 C 0.3392(5) 0.3181(4) 0.55799(14) 0.0214(10) Uani 1 1 d . . . H44A H 0.2236 0.2713 0.5594 0.026 Uiso 1 1 calc R . . H44B H 0.4134 0.2834 0.5801 0.026 Uiso 1 1 calc R . . C45 C 0.3779(5) 0.3080(4) 0.50658(13) 0.0225(10) Uani 1 1 d . . . H45A H 0.3032 0.3423 0.4845 0.027 Uiso 1 1 calc R . . H45B H 0.4931 0.3554 0.5052 0.027 Uiso 1 1 calc R . . C46 C 0.3590(5) 0.1814(4) 0.48856(13) 0.0192(10) Uani 1 1 d . . . H46A H 0.4339 0.1470 0.5105 0.023 Uiso 1 1 calc R . . H46B H 0.2438 0.1339 0.4899 0.023 Uiso 1 1 calc R . . C47 C 0.3980(5) 0.1728(4) 0.43722(13) 0.0184(10) Uani 1 1 d . . . H47A H 0.3226 0.2069 0.4153 0.022 Uiso 1 1 calc R . . H47B H 0.5129 0.2209 0.4359 0.022 Uiso 1 1 calc R . . C48 C 0.3804(5) 0.0470(4) 0.41906(14) 0.0206(10) Uani 1 1 d . . . H48A H 0.2650 -0.0008 0.4198 0.025 Uiso 1 1 calc R . . H48B H 0.4543 0.0123 0.4413 0.025 Uiso 1 1 calc R . . C49 C 0.4225(5) 0.0390(4) 0.36795(14) 0.0233(10) Uani 1 1 d . . . H49A H 0.3485 0.0736 0.3457 0.028 Uiso 1 1 calc R . . H49B H 0.5378 0.0871 0.3672 0.028 Uiso 1 1 calc R . . C50 C 0.4057(6) -0.0864(4) 0.34960(14) 0.0270(11) Uani 1 1 d . . . H50A H 0.2897 -0.1340 0.3497 0.032 Uiso 1 1 calc R . . H50B H 0.4779 -0.1216 0.3722 0.032 Uiso 1 1 calc R . . C51 C 0.4510(6) -0.0941(4) 0.29901(15) 0.0351(13) Uani 1 1 d . . . H51A H 0.4373 -0.1769 0.2895 0.053 Uiso 1 1 calc R . . H51B H 0.5666 -0.0490 0.2987 0.053 Uiso 1 1 calc R . . H51C H 0.3783 -0.0613 0.2762 0.053 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.01616(9) 0.02000(10) 0.01449(8) -0.00417(6) 0.00258(6) 0.00563(7) S 0.024(2) 0.0231(14) 0.030(2) -0.0131(12) 0.005(2) 0.000(2) O7 0.053(6) 0.029(4) 0.123(8) -0.006(4) 0.053(5) 0.023(4) O8 0.039(4) 0.125(6) 0.015(3) -0.004(3) 0.006(2) 0.005(4) O9 0.017(3) 0.022(3) 0.047(3) 0.005(2) 0.015(2) -0.001(2) C52 0.025(5) 0.025(4) 0.054(5) -0.003(4) -0.007(4) 0.019(4) F1 0.036(3) 0.023(3) 0.126(7) -0.006(4) -0.008(5) 0.017(2) F2 0.080(7) 0.092(6) 0.043(4) -0.048(4) 0.004(5) 0.038(6) F3 0.013(2) 0.025(2) 0.105(4) 0.012(2) -0.003(2) -0.0033(18) SA 0.041(7) 0.031(4) 0.018(3) 0.000(3) 0.001(6) 0.007(6) O7A 0.066(11) 0.077(11) 0.083(10) 0.037(9) 0.044(9) 0.035(9) F1A 0.119(12) 0.087(10) 0.087(9) 0.034(8) 0.067(9) 0.068(9) F3A 0.14(2) 0.25(3) 0.13(3) -0.14(2) -0.075(19) 0.17(2) O1 0.0177(17) 0.0266(18) 0.0147(14) -0.0046(13) 0.0054(12) 0.0058(14) O2 0.0228(18) 0.0223(18) 0.0152(14) -0.0048(13) 0.0059(13) 0.0021(14) O3 0.053(2) 0.0189(19) 0.0310(18) -0.0033(15) 0.0221(17) -0.0021(17) O4 0.0244(18) 0.0204(17) 0.0166(15) -0.0055(13) 0.0101(13) 0.0028(14) O5 0.0288(19) 0.0220(19) 0.0228(16) -0.0041(14) 0.0090(14) 0.0004(15) O6 0.0266(18) 0.0175(17) 0.0182(15) -0.0053(13) 0.0073(13) 0.0034(14) O10 0.070(3) 0.053(3) 0.072(3) 0.008(2) 0.031(3) 0.006(2) N1 0.016(2) 0.021(2) 0.0182(18) -0.0030(16) 0.0013(15) 0.0074(17) N2 0.013(2) 0.020(2) 0.0185(18) -0.0061(16) -0.0003(15) 0.0056(16) C1 0.016(2) 0.015(2) 0.020(2) -0.0063(19) -0.0009(18) 0.0031(19) C2 0.015(2) 0.018(2) 0.020(2) 0.0017(19) -0.0001(18) 0.0040(19) C3 0.017(2) 0.019(2) 0.014(2) -0.0007(18) -0.0002(17) 0.0095(19) C4 0.018(2) 0.013(2) 0.018(2) -0.0027(18) 0.0022(18) 0.0074(19) C5 0.018(2) 0.018(2) 0.015(2) -0.0025(19) -0.0017(18) 0.006(2) C6 0.011(2) 0.025(3) 0.015(2) -0.0006(19) -0.0006(17) 0.008(2) C7 0.019(2) 0.024(3) 0.015(2) -0.0022(19) 0.0003(18) 0.010(2) C8 0.023(3) 0.018(2) 0.015(2) -0.0029(18) 0.0011(18) 0.009(2) C9 0.020(3) 0.026(3) 0.025(2) -0.002(2) 0.007(2) 0.001(2) C10 0.021(3) 0.033(3) 0.020(2) -0.005(2) 0.007(2) 0.007(2) C11 0.016(2) 0.025(3) 0.009(2) -0.0038(19) -0.0048(17) 0.006(2) C12 0.024(3) 0.023(3) 0.017(2) -0.0031(19) -0.0029(19) 0.013(2) C13 0.029(3) 0.027(3) 0.022(2) -0.012(2) -0.007(2) 0.015(2) C14 0.031(3) 0.045(3) 0.018(2) -0.011(2) 0.002(2) 0.021(3) C15 0.029(3) 0.049(3) 0.011(2) 0.000(2) 0.0029(19) 0.019(3) C16 0.023(3) 0.031(3) 0.017(2) 0.001(2) 0.0057(19) 0.012(2) C17 0.018(2) 0.027(3) 0.017(2) -0.002(2) 0.0015(18) 0.014(2) C18 0.023(3) 0.011(2) 0.018(2) -0.0047(18) 0.0011(19) 0.008(2) C19 0.025(3) 0.024(3) 0.015(2) 0.0005(19) 0.0097(19) 0.010(2) C20 0.025(3) 0.023(3) 0.020(2) -0.007(2) 0.0058(19) 0.007(2) C21 0.025(3) 0.022(3) 0.017(2) 0.0021(19) 0.0051(19) 0.008(2) C22 0.020(3) 0.026(3) 0.017(2) -0.0029(19) 0.0015(18) 0.006(2) C23 0.028(3) 0.025(3) 0.017(2) -0.0014(19) 0.0042(19) 0.015(2) C24 0.024(3) 0.027(3) 0.011(2) -0.0012(19) 0.0003(18) 0.011(2) C25 0.023(3) 0.024(3) 0.016(2) -0.0023(19) -0.0013(18) 0.009(2) C26 0.021(2) 0.022(3) 0.017(2) -0.0005(19) 0.0047(18) 0.009(2) C27 0.024(3) 0.021(3) 0.017(2) -0.0020(19) 0.0053(19) 0.009(2) C28 0.021(2) 0.023(3) 0.016(2) -0.0010(19) 0.0038(18) 0.009(2) C29 0.022(3) 0.032(3) 0.015(2) -0.003(2) 0.0041(19) 0.007(2) C30 0.027(3) 0.021(3) 0.022(2) -0.0025(19) 0.006(2) 0.010(2) C31 0.026(3) 0.028(3) 0.018(2) 0.003(2) 0.0061(19) 0.013(2) C32 0.029(3) 0.024(3) 0.020(2) -0.003(2) 0.004(2) 0.012(2) C33 0.035(3) 0.036(3) 0.019(2) -0.005(2) 0.003(2) 0.017(2) C34 0.048(4) 0.043(3) 0.030(3) -0.014(2) 0.003(2) 0.020(3) C35 0.019(3) 0.023(3) 0.024(2) -0.001(2) 0.003(2) 0.012(2) C36 0.025(3) 0.018(2) 0.021(2) -0.0069(19) 0.0039(19) 0.006(2) C37 0.021(3) 0.019(2) 0.019(2) -0.0034(19) 0.0009(19) 0.001(2) C38 0.027(3) 0.024(3) 0.018(2) 0.0003(19) 0.0056(19) 0.007(2) C39 0.032(3) 0.019(3) 0.016(2) -0.0021(19) 0.0042(19) 0.010(2) C40 0.024(3) 0.024(3) 0.020(2) -0.002(2) 0.0065(19) 0.007(2) C41 0.025(3) 0.022(3) 0.020(2) 0.0020(19) 0.0052(19) 0.009(2) C42 0.022(3) 0.025(3) 0.020(2) -0.001(2) 0.0049(19) 0.009(2) C43 0.027(3) 0.022(3) 0.015(2) 0.0025(19) 0.0046(19) 0.009(2) C44 0.022(3) 0.024(3) 0.021(2) 0.003(2) 0.0043(19) 0.009(2) C45 0.025(3) 0.027(3) 0.018(2) 0.001(2) 0.0050(19) 0.010(2) C46 0.019(2) 0.023(3) 0.017(2) 0.0014(19) 0.0034(18) 0.008(2) C47 0.020(2) 0.019(2) 0.018(2) 0.0022(18) 0.0041(18) 0.006(2) C48 0.021(3) 0.020(3) 0.021(2) 0.0011(19) 0.0037(19) 0.005(2) C49 0.022(3) 0.029(3) 0.019(2) -0.003(2) 0.0032(19) 0.008(2) C50 0.027(3) 0.029(3) 0.025(2) -0.004(2) 0.001(2) 0.010(2) C51 0.033(3) 0.043(3) 0.030(3) -0.015(2) 0.010(2) 0.010(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt N2 1.973(3) . ? Pt N1 1.991(3) . ? Pt O2 2.000(2) . ? Pt O1 2.007(3) . ? S O8 1.419(9) . ? S O9 1.436(7) . ? S O7 1.540(16) . ? S C52 1.809(11) . ? C52 F1 1.329(9) . ? C52 F3 1.334(10) . ? C52 F2 1.369(15) . ? SA O9A 1.23(3) . ? SA O8A 1.421(17) . ? SA O7A 1.50(2) . ? SA C52A 1.77(3) . ? C52A F3A 1.08(5) . ? C52A F2A 1.32(3) . ? C52A F1A 1.34(2) . ? O1 C11 1.322(4) . ? O2 C17 1.295(5) . ? O3 C18 1.196(5) . ? O4 C18 1.327(5) . ? O4 C19 1.463(4) . ? O5 C35 1.216(5) . ? O6 C35 1.330(4) . ? O6 C36 1.457(5) . ? N1 C1 1.345(5) . ? N1 C5 1.365(5) . ? N2 C6 1.356(5) . ? N2 C10 1.358(5) . ? C1 C2 1.382(5) . ? C2 C3 1.393(5) . ? C3 C4 1.384(6) . ? C3 C18 1.508(5) . ? C4 C5 1.387(5) . ? C5 C6 1.468(6) . ? C6 C7 1.394(6) . ? C7 C8 1.394(6) . ? C8 C9 1.394(5) . ? C8 C35 1.486(6) . ? C9 C10 1.374(6) . ? C11 C12 1.392(6) . ? C11 C17 1.460(6) . ? C12 C13 1.390(5) . ? C13 C14 1.393(6) . ? C14 C15 1.394(6) . ? C15 C16 1.375(6) . ? C16 C17 1.408(5) . ? C19 C20 1.506(5) . ? C20 C21 1.534(5) . ? C21 C22 1.522(5) . ? C22 C23 1.526(5) . ? C23 C24 1.522(5) . ? C24 C25 1.528(5) . ? C25 C26 1.525(5) . ? C26 C27 1.535(5) . ? C27 C28 1.522(5) . ? C28 C29 1.527(5) . ? C29 C30 1.525(6) . ? C30 C31 1.526(5) . ? C31 C32 1.513(6) . ? C32 C33 1.522(5) . ? C33 C34 1.513(6) . ? C36 C37 1.506(5) . ? C37 C38 1.518(5) . ? C38 C39 1.524(5) . ? C39 C40 1.521(5) . ? C40 C41 1.525(5) . ? C41 C42 1.528(6) . ? C42 C43 1.524(5) . ? C43 C44 1.523(5) . ? C44 C45 1.527(5) . ? C45 C46 1.527(5) . ? C46 C47 1.524(5) . ? C47 C48 1.523(5) . ? C48 C49 1.527(5) . ? C49 C50 1.522(6) . ? C50 C51 1.523(5) . ? 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 Pt N1 80.15(13) . . ? N2 Pt O2 98.74(13) . . ? N1 Pt O2 178.24(14) . . ? N2 Pt O1 179.83(13) . . ? N1 Pt O1 100.01(13) . . ? O2 Pt O1 81.09(11) . . ? O8 S O9 114.6(5) . . ? O8 S O7 115.1(7) . . ? O9 S O7 116.3(7) . . ? O8 S C52 102.6(6) . . ? O9 S C52 103.9(5) . . ? O7 S C52 101.4(6) . . ? F1 C52 F3 107.0(7) . . ? F1 C52 F2 110.5(9) . . ? F3 C52 F2 104.7(8) . . ? F1 C52 S 109.7(6) . . ? F3 C52 S 111.1(6) . . ? F2 C52 S 113.6(8) . . ? O9A SA O8A 115.2(19) . . ? O9A SA O7A 116.1(16) . . ? O8A SA O7A 111.1(14) . . ? O9A SA C52A 105.2(17) . . ? O8A SA C52A 106.8(14) . . ? O7A SA C52A 100.6(14) . . ? F3A C52A F2A 108(3) . . ? F3A C52A F1A 108(3) . . ? F2A C52A F1A 101(2) . . ? F3A C52A SA 109(3) . . ? F2A C52A SA 120(2) . . ? F1A C52A SA 109.2(17) . . ? C11 O1 Pt 113.2(2) . . ? C17 O2 Pt 113.6(3) . . ? C18 O4 C19 116.3(3) . . ? C35 O6 C36 114.9(3) . . ? C1 N1 C5 120.7(3) . . ? C1 N1 Pt 123.7(3) . . ? C5 N1 Pt 115.5(3) . . ? C6 N2 C10 119.6(4) . . ? C6 N2 Pt 116.8(3) . . ? C10 N2 Pt 123.5(3) . . ? N1 C1 C2 120.6(4) . . ? C1 C2 C3 119.0(4) . . ? C4 C3 C2 120.6(4) . . ? C4 C3 C18 121.0(4) . . ? C2 C3 C18 118.3(4) . . ? C3 C4 C5 118.0(4) . . ? N1 C5 C4 121.0(4) . . ? N1 C5 C6 113.8(3) . . ? C4 C5 C6 125.2(4) . . ? N2 C6 C7 121.1(4) . . ? N2 C6 C5 113.2(4) . . ? C7 C6 C5 125.4(3) . . ? C6 C7 C8 119.4(4) . . ? C9 C8 C7 118.5(4) . . ? C9 C8 C35 119.2(4) . . ? C7 C8 C35 122.3(4) . . ? C10 C9 C8 119.9(4) . . ? N2 C10 C9 121.4(4) . . ? O1 C11 C12 117.1(4) . . ? O1 C11 C17 115.1(4) . . ? C12 C11 C17 127.8(4) . . ? C13 C12 C11 129.9(4) . . ? C12 C13 C14 129.0(4) . . ? C13 C14 C15 127.0(4) . . ? C16 C15 C14 130.4(4) . . ? C15 C16 C17 130.0(4) . . ? O2 C17 C16 118.0(4) . . ? O2 C17 C11 116.8(3) . . ? C16 C17 C11 125.2(4) . . ? O3 C18 O4 125.4(4) . . ? O3 C18 C3 123.3(4) . . ? O4 C18 C3 111.3(3) . . ? O4 C19 C20 106.9(3) . . ? C19 C20 C21 111.6(3) . . ? C22 C21 C20 113.4(3) . . ? C21 C22 C23 113.2(3) . . ? C24 C23 C22 113.9(3) . . ? C23 C24 C25 113.7(3) . . ? C26 C25 C24 113.6(3) . . ? C25 C26 C27 113.3(3) . . ? C28 C27 C26 113.5(3) . . ? C27 C28 C29 113.6(3) . . ? C30 C29 C28 114.3(3) . . ? C29 C30 C31 113.6(3) . . ? C32 C31 C30 113.7(3) . . ? C31 C32 C33 113.8(3) . . ? C34 C33 C32 114.7(4) . . ? O5 C35 O6 124.0(4) . . ? O5 C35 C8 123.1(4) . . ? O6 C35 C8 112.9(4) . . ? O6 C36 C37 109.8(3) . . ? C36 C37 C38 109.2(3) . . ? C37 C38 C39 116.4(3) . . ? C40 C39 C38 111.5(3) . . ? C39 C40 C41 115.6(3) . . ? C40 C41 C42 113.6(3) . . ? C43 C42 C41 114.1(3) . . ? C44 C43 C42 113.7(3) . . ? C43 C44 C45 113.5(3) . . ? C46 C45 C44 114.0(3) . . ? C47 C46 C45 113.4(3) . . ? C48 C47 C46 113.8(3) . . ? C47 C48 C49 113.6(3) . . ? C50 C49 C48 113.9(3) . . ? C49 C50 C51 113.8(4) . . ? 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 O8 S C52 F1 60.7(8) . . . . ? O9 S C52 F1 -58.9(8) . . . . ? O7 S C52 F1 -180.0(8) . . . . ? O8 S C52 F3 -57.3(6) . . . . ? O9 S C52 F3 -177.0(6) . . . . ? O7 S C52 F3 62.0(8) . . . . ? O8 S C52 F2 -175.1(8) . . . . ? O9 S C52 F2 65.2(9) . . . . ? O7 S C52 F2 -55.8(10) . . . . ? O9A SA C52A F3A 49(4) . . . . ? O8A SA C52A F3A 172(3) . . . . ? O7A SA C52A F3A -72(3) . . . . ? O9A SA C52A F2A 175(2) . . . . ? O8A SA C52A F2A -62(3) . . . . ? O7A SA C52A F2A 54(2) . . . . ? O9A SA C52A F1A -68(2) . . . . ? O8A SA C52A F1A 54(2) . . . . ? O7A SA C52A F1A 170.5(16) . . . . ? N2 Pt O1 C11 -18(83) . . . . ? N1 Pt O1 C11 176.6(3) . . . . ? O2 Pt O1 C11 -4.8(3) . . . . ? N2 Pt O2 C17 -177.0(3) . . . . ? N1 Pt O2 C17 132(4) . . . . ? O1 Pt O2 C17 3.0(3) . . . . ? N2 Pt N1 C1 173.8(3) . . . . ? O2 Pt N1 C1 -135(4) . . . . ? O1 Pt N1 C1 -6.2(3) . . . . ? N2 Pt N1 C5 -5.9(3) . . . . ? O2 Pt N1 C5 45(5) . . . . ? O1 Pt N1 C5 174.1(3) . . . . ? N1 Pt N2 C6 6.3(3) . . . . ? O2 Pt N2 C6 -172.3(3) . . . . ? O1 Pt N2 C6 -159(100) . . . . ? N1 Pt N2 C10 -173.2(4) . . . . ? O2 Pt N2 C10 8.2(4) . . . . ? O1 Pt N2 C10 21(84) . . . . ? C5 N1 C1 C2 -0.2(6) . . . . ? Pt N1 C1 C2 -179.8(3) . . . . ? N1 C1 C2 C3 -0.8(6) . . . . ? C1 C2 C3 C4 -0.3(6) . . . . ? C1 C2 C3 C18 176.9(4) . . . . ? C2 C3 C4 C5 2.3(6) . . . . ? C18 C3 C4 C5 -174.8(4) . . . . ? C1 N1 C5 C4 2.3(6) . . . . ? Pt N1 C5 C4 -178.0(3) . . . . ? C1 N1 C5 C6 -175.1(4) . . . . ? Pt N1 C5 C6 4.6(5) . . . . ? C3 C4 C5 N1 -3.3(6) . . . . ? C3 C4 C5 C6 173.8(4) . . . . ? C10 N2 C6 C7 0.0(6) . . . . ? Pt N2 C6 C7 -179.5(3) . . . . ? C10 N2 C6 C5 173.9(4) . . . . ? Pt N2 C6 C5 -5.6(5) . . . . ? N1 C5 C6 N2 0.6(5) . . . . ? C4 C5 C6 N2 -176.7(4) . . . . ? N1 C5 C6 C7 174.2(4) . . . . ? C4 C5 C6 C7 -3.1(7) . . . . ? N2 C6 C7 C8 1.8(6) . . . . ? C5 C6 C7 C8 -171.4(4) . . . . ? C6 C7 C8 C9 -2.3(6) . . . . ? C6 C7 C8 C35 178.8(4) . . . . ? C7 C8 C9 C10 1.1(6) . . . . ? C35 C8 C9 C10 -179.9(4) . . . . ? C6 N2 C10 C9 -1.2(6) . . . . ? Pt N2 C10 C9 178.3(3) . . . . ? C8 C9 C10 N2 0.6(7) . . . . ? Pt O1 C11 C12 -172.4(3) . . . . ? Pt O1 C11 C17 5.6(4) . . . . ? O1 C11 C12 C13 176.3(4) . . . . ? C17 C11 C12 C13 -1.5(8) . . . . ? C11 C12 C13 C14 5.7(8) . . . . ? C12 C13 C14 C15 0.1(8) . . . . ? C13 C14 C15 C16 -6.0(8) . . . . ? C14 C15 C16 C17 1.5(9) . . . . ? Pt O2 C17 C16 -179.6(3) . . . . ? Pt O2 C17 C11 -0.9(5) . . . . ? C15 C16 C17 O2 -174.5(4) . . . . ? C15 C16 C17 C11 7.0(8) . . . . ? O1 C11 C17 O2 -3.2(6) . . . . ? C12 C11 C17 O2 174.6(4) . . . . ? O1 C11 C17 C16 175.4(4) . . . . ? C12 C11 C17 C16 -6.8(7) . . . . ? C19 O4 C18 O3 -2.8(6) . . . . ? C19 O4 C18 C3 176.2(3) . . . . ? C4 C3 C18 O3 179.7(4) . . . . ? C2 C3 C18 O3 2.5(6) . . . . ? C4 C3 C18 O4 0.7(6) . . . . ? C2 C3 C18 O4 -176.5(4) . . . . ? C18 O4 C19 C20 172.0(4) . . . . ? O4 C19 C20 C21 179.4(3) . . . . ? C19 C20 C21 C22 173.6(4) . . . . ? C20 C21 C22 C23 171.9(4) . . . . ? C21 C22 C23 C24 179.3(4) . . . . ? C22 C23 C24 C25 177.7(4) . . . . ? C23 C24 C25 C26 179.8(4) . . . . ? C24 C25 C26 C27 179.7(4) . . . . ? C25 C26 C27 C28 179.9(4) . . . . ? C26 C27 C28 C29 179.6(4) . . . . ? C27 C28 C29 C30 -179.7(4) . . . . ? C28 C29 C30 C31 179.9(4) . . . . ? C29 C30 C31 C32 -179.5(4) . . . . ? C30 C31 C32 C33 -179.5(4) . . . . ? C31 C32 C33 C34 -178.7(4) . . . . ? C36 O6 C35 O5 -2.7(6) . . . . ? C36 O6 C35 C8 177.5(3) . . . . ? C9 C8 C35 O5 -21.5(7) . . . . ? C7 C8 C35 O5 157.5(4) . . . . ? C9 C8 C35 O6 158.4(4) . . . . ? C7 C8 C35 O6 -22.7(6) . . . . ? C35 O6 C36 C37 171.6(4) . . . . ? O6 C36 C37 C38 168.8(3) . . . . ? C36 C37 C38 C39 -177.3(4) . . . . ? C37 C38 C39 C40 176.2(4) . . . . ? C38 C39 C40 C41 -179.4(4) . . . . ? C39 C40 C41 C42 178.5(4) . . . . ? C40 C41 C42 C43 -178.9(4) . . . . ? C41 C42 C43 C44 179.4(4) . . . . ? C42 C43 C44 C45 -178.8(4) . . . . ? C43 C44 C45 C46 179.6(4) . . . . ? C44 C45 C46 C47 180.0(4) . . . . ? C45 C46 C47 C48 179.6(4) . . . . ? C46 C47 C48 C49 -179.0(4) . . . . ? C47 C48 C49 C50 179.9(4) . . . . ? C48 C49 C50 C51 -178.8(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O10 H11W O8 0.995(10) 1.917(13) 2.909(7) 175(5) 1_565 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.384 _refine_diff_density_min -0.884 _refine_diff_density_rms 0.134