Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Gregory J. Grant' 'Jaime A. Pool' 'Donald G. VanDerveer' _publ_contact_author_name 'Prof Gregory J Grant' _publ_contact_author_address ; Department of Chemistry University of Tennessee Chattanooga UNITED STATES OF AMERICA ; _publ_contact_author_email GREG-GRANT@UTC.EDU _publ_section_title ; Chiral Effects on a Fluxional Ligand: Chiral Diphosphine Platinum(II) Complexes with Thiacrowns ; data_grant8 _database_code_CSD 211787 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H47 F12 N O2 P4 Pt S3' _chemical_formula_weight 1349.05 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' F F 0.0171 0.0103 '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' Pt Pt -1.7033 8.3905 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.2412(2) _cell_length_b 14.4595(2) _cell_length_c 31.6436(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5143.42(15) _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 needles _exptl_crystal_colour yellow _exptl_crystal_size_max 0.442 _exptl_crystal_size_mid 0.238 _exptl_crystal_size_min 0.102 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.742 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2680 _exptl_absorpt_coefficient_mu 3.061 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'SADABS, R.H. Blessing, Acta Cryst., 1995, A51, 33.' _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 'Bruker 1K CCD' _diffrn_measurement_method scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.40 _diffrn_reflns_number 26846 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_sigmaI/netI 0.0535 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9043 _reflns_number_gt 7802 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _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^)+(0.0216P)^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 0.00030(4) _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 -0.014(4) _refine_ls_number_reflns 9043 _refine_ls_number_parameters 708 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0379 _refine_ls_R_factor_gt 0.0282 _refine_ls_wR_factor_ref 0.0584 _refine_ls_wR_factor_gt 0.0553 _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_restrained_S_all 0.986 _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 -0.395097(13) 0.003908(15) -0.326795(5) 0.02067(6) Uani 1 1 d . . . S1 S -0.45655(19) -0.13111(14) -0.26715(6) 0.0557(6) Uani 1 1 d . . . S4 S -0.46427(15) 0.10369(12) -0.27252(5) 0.0400(4) Uani 1 1 d . . . S7 S -0.21070(9) 0.00088(14) -0.29080(4) 0.0349(3) Uani 1 1 d . . . P1 P -0.29126(11) -0.05104(9) -0.38450(4) 0.0206(3) Uani 1 1 d . . . P2 P -0.55098(11) 0.03958(8) -0.36983(4) 0.0195(3) Uani 1 1 d . . . C2 C -0.5010(7) -0.0502(6) -0.2227(2) 0.074(3) Uani 1 1 d . . . H2A H -0.5619 -0.0800 -0.2064 0.09(2) Uiso 1 1 calc R . . H2B H -0.4333 -0.0422 -0.2046 0.09(2) Uiso 1 1 calc R . . C3 C -0.5437(6) 0.0404(6) -0.2347(2) 0.068(3) Uani 1 1 d . . . H3A H -0.5480 0.0772 -0.2095 0.074(16) Uiso 1 1 calc R . . H3B H -0.6236 0.0332 -0.2450 0.074(16) Uiso 1 1 calc R . . C5 C -0.3335(6) 0.1357(5) -0.2437(2) 0.0478(19) Uani 1 1 d . . . H5A H -0.3343 0.2016 -0.2400 0.039(12) Uiso 1 1 calc R . . H5B H -0.3380 0.1082 -0.2162 0.039(12) Uiso 1 1 calc R . . C6 C -0.2150(7) 0.1089(7) -0.2634(3) 0.087(3) Uani 1 1 d . . . H6A H -0.1562 0.1073 -0.2414 0.13(3) Uiso 1 1 calc R . . H6B H -0.1922 0.1568 -0.2828 0.13(3) Uiso 1 1 calc R . . C8 C -0.2195(7) -0.0837(6) -0.2488(3) 0.077(3) Uani 1 1 d . . . H8A H -0.1432 -0.1133 -0.2470 0.041(12) Uiso 1 1 calc R . . H8B H -0.2306 -0.0504 -0.2228 0.041(12) Uiso 1 1 calc R . . C9 C -0.3075(6) -0.1555(5) -0.2499(2) 0.0487(19) Uani 1 1 d . . . H9A H -0.3130 -0.1808 -0.2220 0.061(14) Uiso 1 1 calc R . . H9B H -0.2772 -0.2037 -0.2678 0.061(14) Uiso 1 1 calc R . . C10 C -0.3710(4) -0.0856(3) -0.43221(15) 0.0184(11) Uani 1 1 d . . . C11 C -0.3740(4) -0.1794(3) -0.44487(16) 0.0248(12) Uani 1 1 d . . . H11 H -0.3275 -0.2240 -0.4296 0.008(11) Uiso 1 1 calc R . . C12 C -0.4411(5) -0.2081(3) -0.47804(17) 0.0289(13) Uani 1 1 d . . . H12 H -0.4398 -0.2722 -0.4860 0.057(19) Uiso 1 1 calc R . . C13 C -0.5125(4) -0.1462(3) -0.50107(15) 0.0247(12) Uani 1 1 d . . . C14 C -0.5907(5) -0.1745(4) -0.53349(18) 0.0379(14) Uani 1 1 d . . . H14 H -0.5947 -0.2388 -0.5409 0.036(15) Uiso 1 1 calc R . . C15 C -0.6602(5) -0.1133(4) -0.55428(18) 0.0364(14) Uani 1 1 d . . . H15 H -0.7156 -0.1347 -0.5752 0.020(13) Uiso 1 1 calc R . . C16 C -0.6512(4) -0.0181(4) -0.54527(16) 0.0364(16) Uani 1 1 d . . . H16 H -0.6977 0.0257 -0.5610 0.021(13) Uiso 1 1 calc R . . C17 C -0.5775(3) 0.0114(4) -0.51455(14) 0.0254(11) Uani 1 1 d . . . H17 H -0.5728 0.0765 -0.5087 0.014(12) Uiso 1 1 calc R . . C18 C -0.5072(4) -0.0501(3) -0.49076(15) 0.0192(11) Uani 1 1 d . . . C19 C -0.4350(4) -0.0207(3) -0.45629(14) 0.0166(11) Uani 1 1 d . . . C20 C -0.4301(4) 0.0796(3) -0.44498(15) 0.0167(11) Uani 1 1 d . . . C21 C -0.4822(4) 0.1152(3) -0.40852(15) 0.0197(11) Uani 1 1 d . . . C22 C -0.4627(4) 0.2098(3) -0.39714(16) 0.0241(12) Uani 1 1 d . . . H22 H -0.4934 0.2327 -0.3708 0.030(14) Uiso 1 1 calc R . . C23 C -0.4016(4) 0.2675(3) -0.42291(16) 0.0263(11) Uani 1 1 d . . . H23 H -0.3921 0.3311 -0.4149 0.050(17) Uiso 1 1 calc R . . C24 C -0.3515(4) 0.2366(3) -0.46123(16) 0.0227(12) Uani 1 1 d . . . C25 C -0.2862(4) 0.2949(3) -0.48786(17) 0.0274(12) Uani 1 1 d . . . H25 H -0.2816 0.3597 -0.4815 0.030(14) Uiso 1 1 calc R . . C26 C -0.2293(5) 0.2616(4) -0.52259(17) 0.0331(13) Uani 1 1 d . . . H26 H -0.1839 0.3029 -0.5400 0.039(16) Uiso 1 1 calc R . . C27 C -0.2363(5) 0.1670(4) -0.53320(17) 0.0320(13) Uani 1 1 d . . . H27 H -0.1952 0.1436 -0.5575 0.050(17) Uiso 1 1 calc R . . C28 C -0.3021(4) 0.1093(3) -0.50857(16) 0.0253(12) Uani 1 1 d . . . H28 H -0.3078 0.0452 -0.5162 0.053(18) Uiso 1 1 calc R . . C29 C -0.3623(4) 0.1409(3) -0.47195(15) 0.0202(11) Uani 1 1 d . . . C30 C -0.1830(4) 0.0334(3) -0.40323(15) 0.0217(12) Uani 1 1 d . . . C31 C -0.1756(5) 0.1202(4) -0.38514(17) 0.0269(13) Uani 1 1 d . . . H31 H -0.2244 0.1353 -0.3612 0.020(15) Uiso 1 1 calc R . . C32 C -0.0968(5) 0.1863(4) -0.40167(17) 0.0339(13) Uani 1 1 d . . . H32 H -0.0911 0.2467 -0.3892 0.017(12) Uiso 1 1 calc R . . C33 C -0.0280(5) 0.1629(4) -0.43605(18) 0.0384(15) Uani 1 1 d . . . H33 H 0.0261 0.2077 -0.4475 0.020(13) Uiso 1 1 calc R . . C34 C -0.0351(4) 0.0771(4) -0.45424(18) 0.0353(14) Uani 1 1 d . . . H34 H 0.0142 0.0623 -0.4781 0.07(2) Uiso 1 1 calc R . . C35 C -0.1136(4) 0.0114(4) -0.43830(14) 0.0306(12) Uani 1 1 d . . . H35 H -0.1198 -0.0484 -0.4513 0.035(15) Uiso 1 1 calc R . . C36 C -0.2077(5) -0.1523(4) -0.36726(17) 0.0256(13) Uani 1 1 d . . . C37 C -0.0849(5) -0.1491(4) -0.36207(18) 0.0400(15) Uani 1 1 d . . . H37 H -0.0405 -0.0956 -0.3705 0.033(15) Uiso 1 1 calc R . . C38 C -0.0270(6) -0.2263(5) -0.3441(2) 0.0520(18) Uani 1 1 d . . . H38 H 0.0577 -0.2248 -0.3401 0.046(17) Uiso 1 1 calc R . . C39 C -0.0895(6) -0.3035(4) -0.33224(19) 0.0467(16) Uani 1 1 d . . . H39 H -0.0484 -0.3555 -0.3202 0.025(14) Uiso 1 1 calc R . . C40 C -0.2118(6) -0.3068(4) -0.33752(17) 0.0386(16) Uani 1 1 d . . . H40 H -0.2555 -0.3610 -0.3294 0.038(16) Uiso 1 1 calc R . . C41 C -0.2705(5) -0.2317(4) -0.35450(17) 0.0318(13) Uani 1 1 d . . . H41 H -0.3554 -0.2336 -0.3577 0.045(17) Uiso 1 1 calc R . . C42 C -0.6329(4) -0.0548(3) -0.39413(16) 0.0230(12) Uani 1 1 d . . . C43 C -0.6174(4) -0.1460(3) -0.38034(17) 0.0289(12) Uani 1 1 d . . . H43 H -0.5577 -0.1600 -0.3596 0.032(15) Uiso 1 1 calc R . . C44 C -0.6872(5) -0.2154(4) -0.3963(2) 0.0361(14) Uani 1 1 d . . . H44 H -0.6760 -0.2779 -0.3869 0.018(13) Uiso 1 1 calc R . . C45 C -0.7748(5) -0.1950(4) -0.4263(2) 0.0393(15) Uani 1 1 d . . . H45 H -0.8232 -0.2437 -0.4377 0.07(2) Uiso 1 1 calc R . . C46 C -0.7918(5) -0.1053(4) -0.43966(18) 0.0345(14) Uani 1 1 d . . . H46 H -0.8522 -0.0915 -0.4601 0.039(16) Uiso 1 1 calc R . . C47 C -0.7218(4) -0.0351(4) -0.42353(17) 0.0296(14) Uani 1 1 d . . . H47 H -0.7344 0.0275 -0.4326 0.004(12) Uiso 1 1 calc R . . C48 C -0.6776(4) 0.0994(3) -0.34620(15) 0.0220(11) Uani 1 1 d . . . C49 C -0.7410(4) 0.0468(4) -0.31680(17) 0.0363(15) Uani 1 1 d . . . H49 H -0.7110 -0.0125 -0.3082 0.020(13) Uiso 1 1 calc R . . C50 C -0.8464(5) 0.0791(5) -0.3001(2) 0.0490(17) Uani 1 1 d . . . H50 H -0.8909 0.0422 -0.2804 0.054(18) Uiso 1 1 calc R . . C51 C -0.8868(5) 0.1653(5) -0.31193(19) 0.0500(17) Uani 1 1 d . . . H51 H -0.9584 0.1892 -0.2995 0.036(15) Uiso 1 1 calc R . . C52 C -0.8274(5) 0.2171(4) -0.34083(19) 0.0404(16) Uani 1 1 d . . . H52 H -0.8579 0.2765 -0.3491 0.053(18) Uiso 1 1 calc R . . C53 C -0.7222(4) 0.1844(4) -0.35849(17) 0.0285(13) Uani 1 1 d . . . H53 H -0.6807 0.2206 -0.3792 0.041(19) Uiso 1 1 calc R . . P3 P -0.49110(14) 0.03579(10) -0.09710(5) 0.0349(4) Uani 1 1 d . . . P4 P -0.14394(16) -0.61127(14) -0.29827(8) 0.0666(6) Uani 1 1 d . . . F1 F -0.5368(3) -0.0098(4) -0.05501(10) 0.0828(12) Uani 1 1 d . . . F2 F -0.3662(3) 0.0561(3) -0.07695(14) 0.0789(13) Uani 1 1 d . . . F3 F -0.6143(3) 0.0127(3) -0.11835(12) 0.0755(11) Uani 1 1 d . . . F4 F -0.4431(4) 0.0814(3) -0.13981(12) 0.0722(12) Uani 1 1 d . . . F5 F -0.4448(4) -0.0616(3) -0.11402(16) 0.0795(14) Uani 1 1 d . . . F6 F -0.5391(4) 0.1319(3) -0.08321(15) 0.0836(14) Uani 1 1 d . . . F7 F -0.0738(6) -0.6890(5) -0.2748(3) 0.215(4) Uani 1 1 d . . . F8 F -0.2159(4) -0.5285(3) -0.3099(2) 0.142(3) Uani 1 1 d . . . F9 F -0.0641(6) -0.6257(5) -0.3360(2) 0.193(4) Uani 1 1 d . . . F10 F -0.2135(6) -0.6100(4) -0.25468(18) 0.136(2) Uani 1 1 d . . . F11 F -0.0459(4) -0.5373(4) -0.2827(2) 0.131(2) Uani 1 1 d . . . F12 F -0.2389(4) -0.6800(3) -0.31505(16) 0.0990(17) Uani 1 1 d . . . O1 O -0.8268(4) -0.4147(4) -0.33813(17) 0.0789(18) Uani 1 1 d . . . O2 O -0.7890(5) -0.5578(4) -0.34988(17) 0.0693(16) Uani 1 1 d . . . N1 N -0.8363(4) -0.4862(5) -0.35910(15) 0.0509(15) Uani 1 1 d . . . C54 C -0.9090(6) -0.4835(7) -0.3971(2) 0.086(3) Uani 1 1 d . . . H54A H -0.8946 -0.5380 -0.4136 0.16(2) Uiso 1 1 calc R . . H54B H -0.8889 -0.4297 -0.4134 0.16(2) Uiso 1 1 calc R . . H54C H -0.9916 -0.4809 -0.3894 0.16(2) Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01641(8) 0.02511(10) 0.02048(9) 0.00079(12) 0.00057(8) 0.00238(12) S1 0.0612(12) 0.0640(13) 0.0418(11) 0.0245(9) -0.0135(9) -0.0263(10) S4 0.0350(9) 0.0574(11) 0.0276(9) -0.0133(7) -0.0019(7) 0.0125(8) S7 0.0212(6) 0.0545(8) 0.0290(6) -0.0018(10) -0.0024(5) 0.0014(10) P1 0.0184(7) 0.0208(7) 0.0228(7) 0.0007(5) 0.0023(6) 0.0038(5) P2 0.0165(6) 0.0195(7) 0.0224(7) 0.0005(5) 0.0008(5) 0.0025(5) C2 0.053(5) 0.134(8) 0.035(5) 0.029(4) 0.019(4) 0.041(5) C3 0.051(5) 0.116(7) 0.039(4) -0.032(4) 0.009(4) -0.026(5) C5 0.050(4) 0.039(4) 0.055(5) -0.009(3) 0.001(4) -0.012(3) C6 0.048(5) 0.116(8) 0.097(8) -0.056(6) -0.033(5) -0.004(5) C8 0.055(5) 0.112(7) 0.063(6) 0.050(5) -0.036(4) -0.006(5) C9 0.056(5) 0.046(5) 0.044(5) 0.004(3) -0.005(4) 0.015(4) C10 0.017(3) 0.016(3) 0.022(3) -0.002(2) 0.009(2) 0.001(2) C11 0.026(3) 0.021(3) 0.027(3) 0.010(2) 0.002(2) 0.004(2) C12 0.040(3) 0.011(3) 0.036(3) -0.006(2) 0.010(3) 0.003(2) C13 0.025(3) 0.023(3) 0.025(3) -0.008(2) 0.003(2) -0.005(2) C14 0.042(4) 0.029(3) 0.043(4) -0.017(3) -0.001(3) -0.012(3) C15 0.038(3) 0.035(4) 0.035(4) -0.017(3) -0.007(3) -0.004(3) C16 0.029(3) 0.048(5) 0.032(3) -0.011(3) -0.002(2) 0.005(3) C17 0.026(2) 0.023(3) 0.027(3) -0.006(3) -0.0033(18) 0.000(3) C18 0.019(2) 0.020(3) 0.019(3) -0.003(2) 0.004(2) -0.001(2) C19 0.018(2) 0.015(3) 0.018(2) 0.0017(19) 0.0059(17) -0.0011(19) C20 0.017(3) 0.019(3) 0.013(3) -0.005(2) -0.003(2) 0.003(2) C21 0.018(3) 0.011(3) 0.029(3) -0.002(2) -0.001(2) 0.001(2) C22 0.026(3) 0.026(3) 0.021(3) -0.006(2) 0.001(2) 0.002(2) C23 0.030(3) 0.015(3) 0.035(3) -0.004(2) 0.000(3) -0.005(2) C24 0.021(3) 0.020(3) 0.026(3) -0.001(2) 0.001(2) -0.001(2) C25 0.028(3) 0.015(3) 0.039(3) 0.003(2) -0.004(3) -0.008(2) C26 0.035(3) 0.033(3) 0.031(3) 0.007(3) 0.000(3) -0.010(3) C27 0.033(3) 0.035(4) 0.029(3) 0.003(2) 0.007(3) 0.001(3) C28 0.029(3) 0.018(3) 0.029(3) -0.005(2) -0.002(2) -0.001(2) C29 0.020(3) 0.020(3) 0.021(3) 0.004(2) -0.003(2) -0.002(2) C30 0.016(2) 0.025(3) 0.024(3) 0.004(2) 0.000(2) 0.002(2) C31 0.024(3) 0.032(3) 0.024(3) -0.002(2) 0.000(2) 0.001(2) C32 0.034(3) 0.032(3) 0.037(3) 0.000(3) -0.003(3) -0.007(3) C33 0.022(3) 0.048(4) 0.045(4) 0.009(3) 0.004(3) -0.010(3) C34 0.024(3) 0.049(4) 0.033(4) 0.007(3) 0.013(3) 0.002(3) C35 0.024(2) 0.037(3) 0.031(3) -0.008(3) 0.005(2) 0.002(3) C36 0.024(3) 0.024(3) 0.028(3) 0.004(2) -0.001(2) 0.011(2) C37 0.036(4) 0.033(4) 0.051(4) 0.007(3) -0.004(3) 0.013(3) C38 0.035(4) 0.062(5) 0.059(5) 0.006(3) -0.008(3) 0.026(3) C39 0.056(4) 0.038(4) 0.046(4) 0.013(3) 0.002(3) 0.026(3) C40 0.061(4) 0.029(3) 0.026(4) 0.007(2) 0.004(3) 0.018(3) C41 0.037(3) 0.030(3) 0.029(3) 0.006(2) 0.005(3) 0.011(3) C42 0.015(3) 0.020(3) 0.034(3) 0.004(2) 0.002(2) 0.001(2) C43 0.018(3) 0.024(3) 0.044(3) 0.004(2) -0.003(3) 0.004(2) C44 0.032(3) 0.016(3) 0.060(4) 0.001(3) 0.005(3) 0.001(3) C45 0.024(3) 0.032(4) 0.061(4) -0.017(3) -0.002(3) -0.007(3) C46 0.021(3) 0.042(4) 0.041(4) -0.004(3) -0.004(3) -0.003(3) C47 0.026(3) 0.026(3) 0.037(3) 0.005(2) -0.006(3) 0.003(2) C48 0.017(3) 0.027(3) 0.022(3) -0.005(2) 0.000(2) 0.005(2) C49 0.026(3) 0.042(4) 0.041(4) 0.003(3) 0.007(3) 0.010(3) C50 0.031(3) 0.062(5) 0.054(4) 0.007(4) 0.013(3) 0.007(3) C51 0.024(3) 0.074(5) 0.052(4) -0.011(3) 0.011(3) 0.020(3) C52 0.029(3) 0.035(4) 0.057(4) -0.013(3) -0.007(3) 0.014(3) C53 0.022(3) 0.031(3) 0.032(3) -0.006(3) -0.002(2) 0.007(2) P3 0.0341(8) 0.0283(9) 0.0422(10) 0.0016(6) 0.0013(7) -0.0017(6) P4 0.0426(11) 0.0541(13) 0.1031(18) -0.0300(12) 0.0066(11) 0.0166(9) F1 0.101(3) 0.102(3) 0.045(2) 0.010(3) 0.011(2) -0.045(3) F2 0.061(2) 0.093(3) 0.083(3) 0.030(2) -0.031(2) -0.026(2) F3 0.054(2) 0.084(3) 0.088(3) -0.013(3) -0.0184(19) -0.012(3) F4 0.102(3) 0.062(3) 0.053(3) 0.0093(19) 0.010(2) -0.031(2) F5 0.071(3) 0.036(2) 0.132(4) -0.011(2) 0.035(3) 0.005(2) F6 0.084(3) 0.043(2) 0.123(4) -0.033(2) 0.018(3) 0.013(2) F7 0.136(6) 0.197(8) 0.312(12) 0.046(7) -0.014(7) 0.096(5) F8 0.092(3) 0.064(4) 0.270(8) 0.058(4) -0.033(4) 0.006(3) F9 0.159(6) 0.213(7) 0.206(8) -0.150(6) 0.134(5) -0.104(5) F10 0.206(6) 0.120(5) 0.082(4) -0.007(3) 0.006(4) -0.015(4) F11 0.060(3) 0.122(5) 0.212(6) -0.062(4) -0.008(3) -0.009(3) F12 0.102(4) 0.094(4) 0.101(4) -0.050(3) 0.021(3) -0.039(3) O1 0.060(3) 0.103(5) 0.074(4) -0.047(3) -0.008(3) 0.008(3) O2 0.068(4) 0.067(4) 0.073(4) 0.034(3) 0.000(3) 0.012(3) N1 0.041(3) 0.078(5) 0.034(3) -0.003(4) 0.001(2) 0.000(3) C54 0.086(5) 0.124(8) 0.047(4) -0.022(5) -0.031(4) 0.011(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.2784(13) . ? Pt1 P1 2.3082(13) . ? Pt1 S7 2.3656(10) . ? Pt1 S4 2.3740(16) . ? Pt1 S1 2.8019(17) . ? S1 C9 1.796(7) . ? S1 C2 1.896(8) . ? S4 C3 1.751(7) . ? S4 C5 1.790(7) . ? S7 C6 1.788(8) . ? S7 C8 1.810(7) . ? P1 C30 1.823(5) . ? P1 C36 1.823(5) . ? P1 C10 1.825(5) . ? P2 C21 1.814(5) . ? P2 C42 1.817(5) . ? P2 C48 1.826(5) . ? C2 C3 1.446(9) . ? C5 C6 1.521(10) . ? C8 C9 1.435(10) . ? C10 C19 1.407(6) . ? C10 C11 1.415(6) . ? C11 C12 1.357(7) . ? C12 C13 1.406(7) . ? C13 C14 1.412(7) . ? C13 C18 1.428(6) . ? C14 C15 1.351(8) . ? C15 C16 1.410(8) . ? C16 C17 1.347(7) . ? C17 C18 1.408(6) . ? C18 C19 1.425(6) . ? C19 C20 1.495(6) . ? C20 C21 1.393(6) . ? C20 C29 1.447(7) . ? C21 C22 1.432(6) . ? C22 C23 1.354(7) . ? C23 C24 1.410(7) . ? C24 C25 1.400(7) . ? C24 C29 1.430(7) . ? C25 C26 1.360(7) . ? C26 C27 1.412(7) . ? C27 C28 1.360(7) . ? C28 C29 1.418(7) . ? C30 C31 1.382(7) . ? C30 C35 1.393(6) . ? C31 C32 1.404(7) . ? C32 C33 1.377(7) . ? C33 C34 1.370(8) . ? C34 C35 1.391(7) . ? C36 C37 1.391(7) . ? C36 C41 1.406(7) . ? C37 C38 1.412(7) . ? C38 C39 1.371(8) . ? C39 C40 1.386(8) . ? C40 C41 1.380(7) . ? C42 C47 1.395(7) . ? C42 C43 1.400(6) . ? C43 C44 1.370(7) . ? C44 C45 1.400(8) . ? C45 C46 1.377(8) . ? C46 C47 1.383(7) . ? C48 C53 1.383(7) . ? C48 C49 1.398(7) . ? C49 C50 1.379(7) . ? C50 C51 1.379(8) . ? C51 C52 1.358(8) . ? C52 C53 1.391(7) . ? P3 F6 1.554(4) . ? P3 F2 1.570(4) . ? P3 F1 1.572(4) . ? P3 F3 1.576(3) . ? P3 F5 1.593(4) . ? P3 F4 1.598(4) . ? P4 F8 1.491(5) . ? P4 F9 1.508(5) . ? P4 F12 1.552(4) . ? P4 F7 1.561(7) . ? P4 F10 1.586(6) . ? P4 F11 1.613(5) . ? O1 N1 1.233(7) . ? O2 N1 1.200(7) . ? N1 C54 1.455(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 89.66(5) . . ? P2 Pt1 S7 164.99(5) . . ? P1 Pt1 S7 86.07(4) . . ? P2 Pt1 S4 92.46(5) . . ? P1 Pt1 S4 161.28(6) . . ? S7 Pt1 S4 87.13(6) . . ? P2 Pt1 S1 111.76(5) . . ? P1 Pt1 S1 114.68(6) . . ? S7 Pt1 S1 83.04(6) . . ? S4 Pt1 S1 81.69(5) . . ? C9 S1 C2 98.1(3) . . ? C9 S1 Pt1 96.4(2) . . ? C2 S1 Pt1 97.7(3) . . ? C3 S4 C5 101.9(3) . . ? C3 S4 Pt1 110.1(3) . . ? C5 S4 Pt1 104.9(2) . . ? C6 S7 C8 103.5(5) . . ? C6 S7 Pt1 101.2(3) . . ? C8 S7 Pt1 108.6(3) . . ? C30 P1 C36 106.9(2) . . ? C30 P1 C10 104.0(2) . . ? C36 P1 C10 106.3(2) . . ? C30 P1 Pt1 111.37(16) . . ? C36 P1 Pt1 107.48(19) . . ? C10 P1 Pt1 120.02(15) . . ? C21 P2 C42 112.5(2) . . ? C21 P2 C48 108.8(2) . . ? C42 P2 C48 97.7(2) . . ? C21 P2 Pt1 102.25(15) . . ? C42 P2 Pt1 118.21(16) . . ? C48 P2 Pt1 117.52(16) . . ? C3 C2 S1 116.8(5) . . ? C2 C3 S4 118.9(6) . . ? C6 C5 S4 116.4(5) . . ? C5 C6 S7 116.4(6) . . ? C9 C8 S7 120.5(6) . . ? C8 C9 S1 120.6(5) . . ? C19 C10 C11 118.3(4) . . ? C19 C10 P1 121.1(3) . . ? C11 C10 P1 120.6(4) . . ? C12 C11 C10 121.7(5) . . ? C11 C12 C13 121.5(5) . . ? C12 C13 C14 123.1(5) . . ? C12 C13 C18 118.5(4) . . ? C14 C13 C18 118.3(5) . . ? C15 C14 C13 121.5(5) . . ? C14 C15 C16 120.0(5) . . ? C17 C16 C15 120.0(6) . . ? C16 C17 C18 122.1(6) . . ? C17 C18 C19 122.7(4) . . ? C17 C18 C13 118.0(5) . . ? C19 C18 C13 119.3(4) . . ? C10 C19 C18 120.5(4) . . ? C10 C19 C20 119.9(4) . . ? C18 C19 C20 119.6(4) . . ? C21 C20 C29 119.0(4) . . ? C21 C20 C19 122.8(4) . . ? C29 C20 C19 118.2(4) . . ? C20 C21 C22 119.8(4) . . ? C20 C21 P2 121.1(4) . . ? C22 C21 P2 118.1(4) . . ? C23 C22 C21 121.0(5) . . ? C22 C23 C24 121.7(5) . . ? C25 C24 C23 122.4(5) . . ? C25 C24 C29 119.0(5) . . ? C23 C24 C29 118.5(4) . . ? C26 C25 C24 121.4(5) . . ? C25 C26 C27 120.6(5) . . ? C28 C27 C26 119.3(5) . . ? C27 C28 C29 122.0(5) . . ? C28 C29 C24 117.7(4) . . ? C28 C29 C20 122.4(4) . . ? C24 C29 C20 119.8(4) . . ? C31 C30 C35 120.2(5) . . ? C31 C30 P1 120.9(4) . . ? C35 C30 P1 118.7(4) . . ? C30 C31 C32 120.1(5) . . ? C33 C32 C31 118.7(5) . . ? C34 C33 C32 121.5(5) . . ? C33 C34 C35 120.2(5) . . ? C34 C35 C30 119.2(5) . . ? C37 C36 C41 119.4(5) . . ? C37 C36 P1 121.3(4) . . ? C41 C36 P1 118.9(4) . . ? C36 C37 C38 118.6(6) . . ? C39 C38 C37 121.1(6) . . ? C38 C39 C40 120.3(5) . . ? C41 C40 C39 119.6(6) . . ? C40 C41 C36 121.0(5) . . ? C47 C42 C43 119.3(5) . . ? C47 C42 P2 119.5(4) . . ? C43 C42 P2 120.9(4) . . ? C44 C43 C42 120.3(5) . . ? C43 C44 C45 119.9(5) . . ? C46 C45 C44 120.3(5) . . ? C45 C46 C47 120.0(5) . . ? C46 C47 C42 120.3(5) . . ? C53 C48 C49 119.1(5) . . ? C53 C48 P2 126.1(4) . . ? C49 C48 P2 114.4(4) . . ? C50 C49 C48 120.6(6) . . ? C49 C50 C51 119.0(6) . . ? C52 C51 C50 121.3(5) . . ? C51 C52 C53 120.1(6) . . ? C48 C53 C52 119.9(5) . . ? F6 P3 F2 91.6(2) . . ? F6 P3 F1 91.2(3) . . ? F2 P3 F1 91.5(2) . . ? F6 P3 F3 90.3(2) . . ? F2 P3 F3 178.0(3) . . ? F1 P3 F3 89.2(2) . . ? F6 P3 F5 176.7(3) . . ? F2 P3 F5 90.6(2) . . ? F1 P3 F5 91.2(3) . . ? F3 P3 F5 87.5(3) . . ? F6 P3 F4 89.3(2) . . ? F2 P3 F4 87.9(2) . . ? F1 P3 F4 179.3(3) . . ? F3 P3 F4 91.3(2) . . ? F5 P3 F4 88.3(2) . . ? F8 P4 F9 103.8(5) . . ? F8 P4 F12 93.3(3) . . ? F9 P4 F12 92.9(3) . . ? F8 P4 F7 165.9(5) . . ? F9 P4 F7 88.7(4) . . ? F12 P4 F7 92.8(4) . . ? F8 P4 F10 86.5(3) . . ? F9 P4 F10 169.6(5) . . ? F12 P4 F10 88.1(3) . . ? F7 P4 F10 81.0(4) . . ? F8 P4 F11 85.0(3) . . ? F9 P4 F11 85.8(3) . . ? F12 P4 F11 177.6(4) . . ? F7 P4 F11 89.2(4) . . ? F10 P4 F11 93.6(3) . . ? O2 N1 O1 123.7(6) . . ? O2 N1 C54 118.2(7) . . ? O1 N1 C54 118.1(7) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.613 _refine_diff_density_min -0.729 _refine_diff_density_rms 0.125 #====END data_grant7 _database_code_CSD 211788 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H40 F12 P4 Pt S3' _chemical_formula_weight 1091.81 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' F F 0.0171 0.0103 '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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.55770(10) _cell_length_b 28.7620(4) _cell_length_c 13.8326(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.4570(10) _cell_angle_gamma 90.00 _cell_volume 4101.53(9) _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 ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.768 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2152 _exptl_absorpt_coefficient_mu 3.810 _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 ? _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 24649 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_av_sigmaI/netI 0.0849 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13659 _reflns_number_gt 12013 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _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^)+(0.0432P)^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 0.00182(9) _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 -0.013(5) _refine_ls_number_reflns 13659 _refine_ls_number_parameters 1041 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0498 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.1015 _refine_ls_wR_factor_gt 0.0927 _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_restrained_S_all 0.986 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt -0.80431(3) -0.121728(11) -1.51727(3) 0.02144(11) Uani 1 1 d . . . Pt2 Pt -0.77805(3) 0.070761(11) -0.00871(3) 0.02216(11) Uani 1 1 d . . . S1 S -0.7831(3) -0.06441(9) -1.3605(2) 0.0313(6) Uani 1 1 d . . . S1' S -0.7946(3) 0.00907(10) -0.1583(2) 0.0340(7) Uani 1 1 d . . . S4 S -0.7916(3) -0.05355(9) -1.6094(2) 0.0322(6) Uani 1 1 d . . . S4' S -1.0064(2) 0.06966(12) -0.0488(2) 0.0380(6) Uani 1 1 d . . . S7 S -0.5733(2) -0.12258(13) -1.4745(2) 0.0350(6) Uani 1 1 d . . . S7' S -0.7854(2) 0.00280(10) 0.0885(2) 0.0302(6) Uani 1 1 d . . . P1 P -0.8275(2) -0.19114(9) -1.44503(18) 0.0229(6) Uani 1 1 d . . . P1' P -0.5631(2) 0.07916(10) 0.05116(18) 0.0212(6) Uani 1 1 d . . . P2 P -1.0160(2) -0.13113(8) -1.58956(18) 0.0192(6) Uani 1 1 d . . . P2' P -0.7684(2) 0.14532(9) -0.06048(19) 0.0268(6) Uani 1 1 d . . . P5 P -0.5831(2) -0.43645(9) -0.6671(2) 0.0278(6) Uani 1 1 d . . . P6 P -0.1436(2) -0.12018(10) -0.19821(18) 0.0290(5) Uani 1 1 d . . . P7 P -0.0034(3) -0.38406(12) -0.2875(3) 0.0436(8) Uani 1 1 d . . . P8 P -0.5633(3) -0.16561(11) -0.8129(2) 0.0415(8) Uani 1 1 d . . . F1 F -0.7123(5) -0.4257(2) -0.6289(4) 0.0384(14) Uani 1 1 d . . . F2 F -0.4538(6) -0.4483(2) -0.7061(5) 0.0448(17) Uani 1 1 d . . . F3 F -0.5234(6) -0.3885(2) -0.6223(6) 0.0531(19) Uani 1 1 d . . . F4 F -0.5239(6) -0.4627(2) -0.5658(5) 0.0490(17) Uani 1 1 d . . . F5 F -0.6443(6) -0.4847(2) -0.7129(5) 0.0452(16) Uani 1 1 d . . . F6 F -0.6433(7) -0.4118(2) -0.7697(5) 0.0536(18) Uani 1 1 d . . . F7 F -0.0851(7) -0.0931(2) -0.0976(5) 0.0543(19) Uani 1 1 d . . . F8 F -0.0256(6) -0.1022(2) -0.2454(5) 0.0474(17) Uani 1 1 d . . . F9 F -0.2209(7) -0.0743(3) -0.2397(6) 0.064(2) Uani 1 1 d . . . F10 F -0.2589(6) -0.1375(3) -0.1522(5) 0.060(2) Uani 1 1 d . . . F11 F -0.2047(8) -0.1457(3) -0.2993(5) 0.074(3) Uani 1 1 d . . . F12 F -0.0641(9) -0.1641(3) -0.1577(7) 0.084(3) Uani 1 1 d . . . F13 F 0.1069(7) -0.3450(3) -0.2577(7) 0.073(2) Uani 1 1 d . . . F14 F -0.0426(7) -0.3782(3) -0.1825(6) 0.066(2) Uani 1 1 d . . . F15 F 0.0981(6) -0.4222(3) -0.2397(6) 0.064(2) Uani 1 1 d . . . F16 F -0.1046(7) -0.3445(3) -0.3315(7) 0.079(3) Uani 1 1 d . . . F17 F 0.0331(9) -0.3907(4) -0.3907(6) 0.097(3) Uani 1 1 d . . . F18 F -0.1124(6) -0.4230(3) -0.3135(5) 0.061(2) Uani 1 1 d . . . F19 F -0.6638(7) -0.2038(3) -0.8638(7) 0.087(3) Uani 1 1 d . . . F20 F -0.5174(8) -0.1564(3) -0.9119(6) 0.084(3) Uani 1 1 d . . . F21 F -0.4624(5) -0.1274(3) -0.7589(5) 0.0464(17) Uani 1 1 d . . . F22 F -0.6071(7) -0.1736(3) -0.7121(6) 0.068(2) Uani 1 1 d . . . F23 F -0.6700(6) -0.1256(3) -0.8366(5) 0.069(2) Uani 1 1 d . . . F24 F -0.4544(7) -0.2045(3) -0.7816(7) 0.078(3) Uani 1 1 d . . . C2 C -0.8185(14) -0.0113(5) -1.4304(9) 0.055(4) Uani 1 1 d . . . H2A H -0.9110 -0.0074 -1.4453 0.10(4) Uiso 1 1 calc R . . H2B H -0.7827 0.0138 -1.3875 0.10(4) Uiso 1 1 calc R . . C2' C -0.9696(11) 0.0059(4) -0.1961(9) 0.049(3) Uani 1 1 d . . . H2'1 H -0.9921 0.0008 -0.2664 0.06(3) Uiso 1 1 calc R . . H2'2 H -0.9986 -0.0208 -0.1651 0.06(3) Uiso 1 1 calc R . . C3' C -1.0425(12) 0.0479(5) -0.1723(10) 0.067(4) Uani 1 1 d . . . H3'1 H -1.1334 0.0406 -0.1891 0.12(4) Uiso 1 1 calc R . . H3'2 H -1.0282 0.0727 -0.2153 0.12(4) Uiso 1 1 calc R . . C3 C -0.7751(16) -0.0056(5) -1.5217(9) 0.064(4) Uani 1 1 d . . . H3A H -0.6850 0.0028 -1.5048 0.16(6) Uiso 1 1 calc R . . H3B H -0.8209 0.0205 -1.5559 0.16(6) Uiso 1 1 calc R . . C5' C -1.0498(12) 0.0218(5) 0.0253(11) 0.056(4) Uani 1 1 d . . . H5'1 H -1.1252 0.0308 0.0492 0.16(6) Uiso 1 1 calc R . . H5'2 H -1.0732 -0.0047 -0.0170 0.16(6) Uiso 1 1 calc R . . C5 C -0.6257(12) -0.0585(6) -1.6292(11) 0.067(4) Uani 1 1 d . . . H5A H -0.6284 -0.0781 -1.6859 0.12(5) Uiso 1 1 calc R . . H5B H -0.5988 -0.0282 -1.6459 0.12(5) Uiso 1 1 calc R . . C6' C -0.9485(11) 0.0076(5) 0.1102(10) 0.054(3) Uani 1 1 d . . . H6'1 H -0.9724 -0.0219 0.1331 0.07(3) Uiso 1 1 calc R . . H6'2 H -0.9469 0.0297 0.1626 0.07(3) Uiso 1 1 calc R . . C6 C -0.5267(12) -0.0765(4) -1.5493(12) 0.062(4) Uani 1 1 d . . . H6A H -0.4938 -0.0510 -1.5061 0.07(3) Uiso 1 1 calc R . . H6B H -0.4564 -0.0877 -1.5768 0.07(3) Uiso 1 1 calc R . . C8' C -0.8059(13) -0.0484(5) 0.0066(9) 0.049(3) Uani 1 1 d . . . H8'1 H -0.7617 -0.0742 0.0430 0.04(2) Uiso 1 1 calc R . . H8'2 H -0.8965 -0.0560 -0.0109 0.04(2) Uiso 1 1 calc R . . C8 C -0.5299(12) -0.0987(7) -1.3493(11) 0.085(6) Uani 1 1 d . . . H8A H -0.5266 -0.1243 -1.3040 0.21(8) Uiso 1 1 calc R . . H8B H -0.4433 -0.0867 -1.3401 0.21(8) Uiso 1 1 calc R . . C9' C -0.7569(13) -0.0427(4) -0.0868(9) 0.049(3) Uani 1 1 d . . . H9'1 H -0.7888 -0.0685 -0.1292 0.07(3) Uiso 1 1 calc R . . H9'2 H -0.6641 -0.0455 -0.0697 0.07(3) Uiso 1 1 calc R . . C9 C -0.6082(12) -0.0634(5) -1.3194(10) 0.058(4) Uani 1 1 d . . . H9A H -0.5789 -0.0341 -1.3400 0.22(8) Uiso 1 1 calc R . . H9B H -0.5893 -0.0631 -1.2484 0.22(8) Uiso 1 1 calc R . . C10 C -0.9964(8) -0.1923(3) -1.4303(7) 0.025(2) Uani 1 1 d . . . H10A H -1.0065 -0.1664 -1.3867 0.03(3) Uiso 1 1 calc R . . C10' C -0.5075(11) 0.1275(4) -0.0174(8) 0.032(3) Uani 1 1 d . . . H10B H -0.5199 0.1177 -0.0867 0.02(2) Uiso 1 1 calc R . . C11 C -1.0829(8) -0.1816(3) -1.5327(7) 0.023(2) Uani 1 1 d . . . H11A H -1.0727 -0.2083 -1.5743 0.02(2) Uiso 1 1 calc R . . C11' C -0.6016(9) 0.1675(3) -0.0139(8) 0.034(2) Uani 1 1 d . . . H11B H -0.5936 0.1760 0.0558 0.03(3) Uiso 1 1 calc R . . C12 C -1.0381(10) -0.2365(3) -1.3831(7) 0.034(2) Uani 1 1 d . . . H12A H -1.1170 -0.2305 -1.3614 0.07(2) Uiso 1 1 calc R . . H12B H -0.9713 -0.2454 -1.3275 0.07(2) Uiso 1 1 calc R . . H12C H -1.0520 -0.2611 -1.4310 0.07(2) Uiso 1 1 calc R . . C12' C -0.3653(10) 0.1407(4) 0.0175(9) 0.046(3) Uani 1 1 d . . . H12D H -0.3420 0.1629 -0.0274 0.046(18) Uiso 1 1 calc R . . H12E H -0.3124 0.1134 0.0194 0.046(18) Uiso 1 1 calc R . . H12F H -0.3519 0.1540 0.0825 0.046(18) Uiso 1 1 calc R . . C13 C -1.2271(9) -0.1796(4) -1.5330(8) 0.031(2) Uani 1 1 d . . . H13A H -1.2574 -0.2102 -1.5220 0.031(15) Uiso 1 1 calc R . . H13B H -1.2738 -0.1682 -1.5958 0.031(15) Uiso 1 1 calc R . . H13C H -1.2410 -0.1592 -1.4813 0.031(15) Uiso 1 1 calc R . . C13' C -0.5723(12) 0.2112(4) -0.0694(10) 0.057(4) Uani 1 1 d . . . H13D H -0.4933 0.2252 -0.0339 0.06(2) Uiso 1 1 calc R . . H13E H -0.6423 0.2330 -0.0742 0.06(2) Uiso 1 1 calc R . . H13F H -0.5630 0.2028 -0.1346 0.06(2) Uiso 1 1 calc R . . C14 C -0.8042(9) -0.2418(4) -1.5176(7) 0.028(2) Uani 1 1 d . . . C14' C -0.5265(9) 0.0951(3) 0.1795(7) 0.023(2) Uani 1 1 d . . . C15 C -0.7780(10) -0.2347(4) -1.6114(8) 0.038(3) Uani 1 1 d . . . H15A H -0.7701 -0.2046 -1.6341 0.01(2) Uiso 1 1 calc R . . C15' C -0.6231(10) 0.1068(4) 0.2290(8) 0.033(2) Uani 1 1 d . . . H15B H -0.7094 0.1048 0.1957 0.040 Uiso 1 1 calc R . . C16' C -0.5943(10) 0.1214(5) 0.3264(8) 0.047(3) Uani 1 1 d . . . H16A H -0.6601 0.1302 0.3578 0.05(4) Uiso 1 1 calc R . . C16 C -0.7640(12) -0.2719(4) -1.6703(9) 0.051(3) Uani 1 1 d . . . H16B H -0.7449 -0.2670 -1.7320 0.10(5) Uiso 1 1 calc R . . C17' C -0.4645(11) 0.1228(5) 0.3770(9) 0.050(3) Uani 1 1 d . . . H17A H -0.4436 0.1319 0.4430 0.04(3) Uiso 1 1 calc R . . C17 C -0.7781(11) -0.3166(4) -1.6380(8) 0.044(3) Uani 1 1 d . . . H17B H -0.7694 -0.3418 -1.6781 0.03(3) Uiso 1 1 calc R . . C18' C -0.3680(11) 0.1106(4) 0.3298(8) 0.039(3) Uani 1 1 d . . . H18A H -0.2821 0.1111 0.3644 0.03(3) Uiso 1 1 calc R . . C18 C -0.8050(12) -0.3235(4) -1.5462(9) 0.047(3) Uani 1 1 d . . . H18B H -0.8167 -0.3536 -1.5252 0.04(3) Uiso 1 1 calc R . . C19' C -0.3961(9) 0.0979(4) 0.2330(8) 0.029(2) Uani 1 1 d . . . H19A H -0.3291 0.0909 0.2014 0.03(3) Uiso 1 1 calc R . . C19 C -0.8152(10) -0.2864(4) -1.4841(8) 0.038(3) Uani 1 1 d . . . H19B H -0.8292 -0.2915 -1.4209 0.05(3) Uiso 1 1 calc R . . C20 C -0.7244(10) -0.1989(4) -1.3250(8) 0.034(2) Uani 1 1 d . . . C20' C -0.4700(9) 0.0287(3) 0.0378(7) 0.027(2) Uani 1 1 d . . . C21' C -0.4411(9) -0.0052(4) 0.1121(7) 0.032(2) Uani 1 1 d . . . H21A H -0.4620 0.0003 0.1731 0.04(3) Uiso 1 1 calc R . . C21 C -0.6028(11) -0.2204(5) -1.3151(10) 0.060(4) Uani 1 1 d . . . H21B H -0.5803 -0.2347 -1.3693 0.09(5) Uiso 1 1 calc R . . C22' C -0.3825(11) -0.0464(4) 0.0967(9) 0.043(3) Uani 1 1 d . . . H22A H -0.3657 -0.0686 0.1468 0.09(5) Uiso 1 1 calc R . . C22 C -0.5167(14) -0.2200(6) -1.2237(12) 0.081(5) Uani 1 1 d . . . H22B H -0.4361 -0.2342 -1.2171 0.09(5) Uiso 1 1 calc R . . C23' C -0.3482(10) -0.0552(4) 0.0075(8) 0.038(3) Uani 1 1 d . . . H23A H -0.3070 -0.0828 -0.0021 0.03(3) Uiso 1 1 calc R . . C23 C -0.5484(13) -0.1993(6) -1.1437(10) 0.071(4) Uani 1 1 d . . . H23B H -0.4878 -0.1981 -1.0840 0.06(4) Uiso 1 1 calc R . . C24 C -0.6681(13) -0.1803(4) -1.1503(8) 0.050(3) Uani 1 1 d . . . H24A H -0.6912 -0.1681 -1.0943 0.05(3) Uiso 1 1 calc R . . C24' C -0.3757(9) -0.0225(4) -0.0675(7) 0.033(3) Uani 1 1 d . . . H24B H -0.3529 -0.0284 -0.1276 0.02(2) Uiso 1 1 calc R . . C25' C -0.4364(9) 0.0189(4) -0.0546(8) 0.030(2) Uani 1 1 d . . . H25A H -0.4553 0.0403 -0.1060 0.02(3) Uiso 1 1 calc R . . C25 C -0.7546(10) -0.1793(4) -1.2400(7) 0.034(2) Uani 1 1 d . . . H25B H -0.8350 -0.1652 -1.2444 0.07(4) Uiso 1 1 calc R . . C26 C -1.1106(8) -0.0800(3) -1.5746(7) 0.023(2) Uani 1 1 d . . . C26' C -0.7989(10) 0.1533(4) -0.1920(8) 0.033(2) Uani 1 1 d . . . C27 C -1.1364(9) -0.0696(4) -1.4827(7) 0.026(2) Uani 1 1 d . . . H27A H -1.1117 -0.0905 -1.4306 0.01(2) Uiso 1 1 calc R . . C27' C -0.7624(10) 0.1202(4) -0.2532(8) 0.034(2) Uani 1 1 d . . . H27B H -0.7240 0.0928 -0.2255 0.005(19) Uiso 1 1 calc R . . C28 C -1.1981(10) -0.0289(4) -1.4676(8) 0.032(3) Uani 1 1 d . . . H28A H -1.2152 -0.0224 -1.4059 0.04(3) Uiso 1 1 calc R . . C28' C -0.7810(11) 0.1265(4) -0.3529(9) 0.041(3) Uani 1 1 d . . . H28B H -0.7546 0.1034 -0.3913 0.04(3) Uiso 1 1 calc R . . C29' C -0.8365(13) 0.1651(5) -0.3972(9) 0.057(4) Uani 1 1 d . . . H29A H -0.8493 0.1691 -0.4654 0.09(5) Uiso 1 1 calc R . . C29 C -1.2343(11) 0.0022(4) -1.5447(8) 0.039(3) Uani 1 1 d . . . H29B H -1.2762 0.0297 -1.5347 0.04(3) Uiso 1 1 calc R . . C30 C -1.2090(11) -0.0072(4) -1.6353(8) 0.042(3) Uani 1 1 d . . . H30A H -1.2325 0.0142 -1.6863 0.04(3) Uiso 1 1 calc R . . C30' C -0.8738(15) 0.1987(4) -0.3384(10) 0.068(4) Uani 1 1 d . . . H30B H -0.9130 0.2257 -0.3676 0.05(3) Uiso 1 1 calc R . . C31' C -0.8550(13) 0.1935(4) -0.2377(10) 0.056(3) Uani 1 1 d . . . H31A H -0.8799 0.2171 -0.1998 0.21(11) Uiso 1 1 calc R . . C31 C -1.1480(10) -0.0487(4) -1.6523(8) 0.036(3) Uani 1 1 d . . . H31B H -1.1327 -0.0552 -1.7146 0.01(2) Uiso 1 1 calc R . . C32 C -1.0468(9) -0.1440(4) -1.7209(7) 0.024(2) Uani 1 1 d . . . C32' C -0.8768(10) 0.1837(4) -0.0137(8) 0.037(3) Uani 1 1 d . . . C33' C -1.0030(11) 0.1901(4) -0.0645(9) 0.047(3) Uani 1 1 d . . . H33A H -1.0317 0.1759 -0.1257 0.06(4) Uiso 1 1 calc R . . C33 C -1.1732(9) -0.1544(4) -1.7717(8) 0.035(3) Uani 1 1 d . . . H33B H -1.2419 -0.1521 -1.7396 0.04(3) Uiso 1 1 calc R . . C34 C -1.1952(10) -0.1678(4) -1.8689(8) 0.040(3) Uani 1 1 d . . . H34A H -1.2793 -0.1747 -1.9024 0.08(4) Uiso 1 1 calc R . . C34' C -1.0886(13) 0.2177(4) -0.0250(12) 0.060(4) Uani 1 1 d . . . H34B H -1.1734 0.2220 -0.0600 0.20(11) Uiso 1 1 calc R . . C35 C -1.0956(10) -0.1713(4) -1.9179(7) 0.035(3) Uani 1 1 d . . . H35A H -1.1125 -0.1800 -1.9842 0.02(2) Uiso 1 1 calc R . . C35' C -1.0480(14) 0.2382(4) 0.0635(11) 0.061(4) Uani 1 1 d . . . H35B H -1.1047 0.2569 0.0891 0.07(4) Uiso 1 1 calc R . . C36 C -0.9707(11) -0.1618(4) -1.8686(8) 0.043(3) Uani 1 1 d . . . H36A H -0.9026 -0.1650 -1.9009 0.08(4) Uiso 1 1 calc R . . C36' C -0.9234(15) 0.2316(4) 0.1168(11) 0.065(4) Uani 1 1 d . . . H36B H -0.8967 0.2455 0.1786 0.05(3) Uiso 1 1 calc R . . C37 C -0.9463(10) -0.1474(4) -1.7702(8) 0.038(3) Uani 1 1 d . . . H37A H -0.8622 -0.1400 -1.7376 0.02(2) Uiso 1 1 calc R . . C37' C -0.8375(12) 0.2044(4) 0.0785(9) 0.046(3) Uani 1 1 d . . . H37B H -0.7533 0.2001 0.1147 0.07(4) Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01813(17) 0.0226(2) 0.0224(2) -0.00246(17) 0.00170(14) -0.00340(17) Pt2 0.01936(17) 0.0222(2) 0.0228(2) -0.00152(17) -0.00023(14) 0.00139(17) S1 0.0338(14) 0.0296(16) 0.0300(15) -0.0083(12) 0.0059(12) -0.0079(11) S1' 0.0419(16) 0.0259(16) 0.0334(17) -0.0065(12) 0.0068(13) -0.0033(12) S4 0.0342(14) 0.0299(16) 0.0297(16) 0.0013(12) 0.0011(12) -0.0109(12) S4' 0.0218(12) 0.0332(16) 0.0550(18) -0.0006(16) -0.0003(11) 0.0010(14) S7 0.0168(11) 0.0469(17) 0.0404(15) -0.0073(17) 0.0042(10) -0.0019(15) S7' 0.0288(13) 0.0322(16) 0.0272(15) 0.0016(12) 0.0008(11) -0.0031(11) P1 0.0192(12) 0.0246(15) 0.0230(14) -0.0001(11) 0.0001(10) -0.0001(10) P1' 0.0174(11) 0.0268(17) 0.0167(12) 0.0010(11) -0.0024(9) -0.0028(11) P2 0.0195(11) 0.0182(16) 0.0200(13) -0.0019(10) 0.0042(9) 0.0016(10) P2' 0.0310(14) 0.0189(14) 0.0280(15) 0.0001(11) 0.0011(11) 0.0045(11) P5 0.0236(12) 0.0233(15) 0.0360(15) -0.0002(11) 0.0058(10) 0.0020(11) P6 0.0299(12) 0.0301(14) 0.0276(13) -0.0028(13) 0.0076(10) -0.0025(13) P7 0.0326(16) 0.049(2) 0.052(2) 0.0099(16) 0.0165(15) -0.0011(14) P8 0.0291(15) 0.047(2) 0.052(2) -0.0044(15) 0.0170(14) -0.0045(13) F1 0.028(3) 0.038(4) 0.052(4) 0.003(3) 0.016(3) 0.010(3) F2 0.036(3) 0.038(4) 0.067(5) -0.007(3) 0.026(3) -0.001(3) F3 0.044(4) 0.048(4) 0.069(5) -0.024(4) 0.016(4) -0.013(3) F4 0.046(4) 0.053(4) 0.047(4) 0.012(3) 0.007(3) 0.021(3) F5 0.038(3) 0.032(4) 0.066(5) -0.013(3) 0.012(3) -0.004(3) F6 0.058(4) 0.059(5) 0.044(4) 0.014(3) 0.013(3) 0.008(3) F7 0.053(4) 0.076(5) 0.034(4) -0.014(3) 0.010(3) -0.029(4) F8 0.037(3) 0.066(5) 0.043(4) 0.005(3) 0.016(3) -0.004(3) F9 0.055(4) 0.061(5) 0.075(5) 0.018(4) 0.011(4) 0.025(4) F10 0.053(4) 0.087(6) 0.047(4) -0.019(4) 0.026(3) -0.034(4) F11 0.087(6) 0.098(6) 0.041(4) -0.033(4) 0.025(4) -0.048(5) F12 0.105(7) 0.050(5) 0.109(7) 0.039(5) 0.050(6) 0.041(5) F13 0.051(4) 0.057(5) 0.115(7) 0.005(5) 0.025(5) -0.019(4) F14 0.065(5) 0.071(5) 0.071(5) -0.015(4) 0.038(4) -0.009(4) F15 0.032(3) 0.083(6) 0.082(5) 0.012(5) 0.021(3) 0.008(4) F16 0.052(5) 0.062(6) 0.120(8) 0.030(5) 0.008(5) 0.001(4) F17 0.074(6) 0.173(10) 0.055(6) 0.016(6) 0.038(5) 0.001(6) F18 0.043(4) 0.065(5) 0.077(5) -0.020(4) 0.015(3) -0.015(4) F19 0.043(4) 0.098(7) 0.120(8) -0.037(6) 0.015(5) -0.031(4) F20 0.075(6) 0.127(8) 0.057(5) -0.024(5) 0.030(5) -0.036(5) F21 0.030(3) 0.055(5) 0.057(4) -0.009(4) 0.014(3) -0.009(3) F22 0.068(5) 0.075(6) 0.075(5) 0.020(4) 0.044(4) -0.001(4) F23 0.042(4) 0.078(6) 0.078(5) 0.020(5) -0.005(3) 0.009(4) F24 0.049(5) 0.067(6) 0.115(7) -0.008(5) 0.013(5) 0.014(4) C2 0.067(9) 0.058(9) 0.043(8) 0.005(7) 0.019(7) 0.010(7) C2' 0.043(7) 0.036(7) 0.052(8) -0.010(6) -0.022(6) -0.003(6) C3' 0.041(7) 0.081(11) 0.063(9) 0.003(8) -0.026(6) -0.004(7) C3 0.116(13) 0.028(8) 0.045(9) -0.004(6) 0.013(9) -0.012(8) C5' 0.038(7) 0.049(8) 0.086(11) 0.014(7) 0.025(7) 0.003(6) C5 0.037(8) 0.103(13) 0.064(10) 0.024(9) 0.017(7) -0.015(8) C6' 0.039(7) 0.056(9) 0.071(10) 0.007(7) 0.021(7) -0.007(6) C6 0.047(8) 0.038(8) 0.117(13) -0.007(8) 0.049(9) -0.009(6) C8' 0.061(8) 0.034(8) 0.049(8) -0.005(6) 0.005(7) -0.006(6) C8 0.031(7) 0.159(17) 0.056(9) -0.058(10) -0.014(6) 0.001(8) C9' 0.061(8) 0.032(7) 0.056(8) -0.011(6) 0.014(7) 0.008(6) C9 0.036(7) 0.083(11) 0.046(8) -0.026(7) -0.012(6) 0.002(7) C10 0.019(5) 0.026(6) 0.029(5) -0.001(4) 0.005(4) -0.004(4) C10' 0.032(6) 0.027(6) 0.036(7) 0.001(5) 0.005(5) -0.006(4) C11 0.015(5) 0.025(6) 0.029(6) -0.003(4) 0.003(4) -0.003(4) C11' 0.035(6) 0.028(6) 0.036(6) -0.002(5) 0.002(5) -0.005(5) C12 0.039(6) 0.033(6) 0.032(6) 0.006(5) 0.015(5) -0.008(5) C12' 0.025(6) 0.048(8) 0.063(8) 0.014(6) 0.003(6) -0.013(5) C13 0.025(5) 0.033(6) 0.035(6) 0.008(5) 0.007(5) 0.003(4) C13' 0.057(8) 0.033(7) 0.077(10) 0.012(6) 0.006(7) -0.011(6) C14 0.034(6) 0.027(6) 0.020(5) 0.004(4) -0.002(4) 0.008(4) C14' 0.026(5) 0.015(5) 0.025(5) -0.004(4) 0.001(4) 0.000(4) C15 0.035(6) 0.036(7) 0.045(7) -0.002(5) 0.013(5) 0.001(5) C15' 0.027(5) 0.034(6) 0.037(7) -0.010(5) 0.002(5) -0.001(4) C16' 0.023(6) 0.086(10) 0.033(7) 0.003(6) 0.006(5) 0.008(6) C16 0.069(8) 0.032(7) 0.059(9) -0.012(6) 0.031(7) 0.004(6) C17' 0.030(6) 0.089(10) 0.028(7) -0.007(6) 0.001(5) -0.014(6) C17 0.058(7) 0.027(7) 0.050(7) -0.008(5) 0.017(6) 0.019(5) C18' 0.030(6) 0.052(8) 0.032(7) 0.000(5) 0.003(5) 0.000(5) C18 0.061(8) 0.029(7) 0.046(8) 0.013(5) 0.002(6) 0.013(6) C19' 0.015(5) 0.041(7) 0.027(6) -0.006(5) -0.005(4) 0.000(4) C19 0.051(7) 0.029(6) 0.033(6) -0.002(5) 0.007(5) 0.013(5) C20 0.031(6) 0.034(6) 0.035(6) 0.003(5) -0.001(5) 0.001(5) C20' 0.015(5) 0.035(6) 0.027(6) 0.000(4) -0.005(4) -0.007(4) C21' 0.030(5) 0.036(6) 0.029(6) 0.003(5) 0.006(5) 0.011(5) C21 0.040(7) 0.086(11) 0.049(8) 0.007(7) -0.003(6) 0.020(7) C22' 0.042(7) 0.042(7) 0.044(7) 0.013(6) 0.009(6) 0.013(5) C22 0.047(9) 0.116(15) 0.066(11) 0.008(10) -0.016(8) 0.010(9) C23' 0.032(6) 0.045(7) 0.041(7) -0.001(5) 0.013(5) 0.006(5) C23 0.049(8) 0.109(13) 0.038(8) 0.000(8) -0.026(7) 0.005(8) C24 0.066(9) 0.056(8) 0.023(6) 0.007(6) -0.001(6) -0.013(7) C24' 0.028(5) 0.045(7) 0.026(6) -0.008(5) 0.006(5) -0.001(5) C25' 0.025(5) 0.028(6) 0.037(6) 0.004(5) 0.004(5) -0.001(4) C25 0.036(6) 0.034(6) 0.030(6) 0.001(5) 0.003(5) -0.003(5) C26 0.015(5) 0.026(6) 0.028(5) -0.004(4) 0.001(4) 0.000(4) C26' 0.037(6) 0.029(6) 0.035(6) 0.007(5) 0.010(5) 0.006(5) C27 0.021(5) 0.034(6) 0.023(6) -0.002(4) 0.001(4) 0.004(4) C27' 0.033(6) 0.031(6) 0.037(7) 0.002(5) 0.004(5) 0.010(5) C28 0.035(6) 0.028(6) 0.034(7) -0.008(5) 0.006(5) -0.002(5) C28' 0.046(7) 0.039(7) 0.040(7) 0.004(5) 0.012(5) 0.009(5) C29' 0.082(10) 0.061(9) 0.028(7) 0.009(6) 0.009(6) 0.016(7) C29 0.044(6) 0.033(7) 0.037(7) -0.006(5) 0.007(5) 0.013(5) C30 0.059(7) 0.023(6) 0.045(7) 0.013(5) 0.013(6) 0.020(5) C30' 0.111(12) 0.030(8) 0.058(9) 0.006(6) 0.006(8) 0.027(7) C31' 0.076(9) 0.035(8) 0.050(8) 0.001(6) -0.002(7) 0.019(6) C31 0.045(6) 0.042(7) 0.021(6) 0.001(5) 0.008(5) 0.005(5) C32 0.022(5) 0.034(6) 0.015(5) -0.001(4) 0.001(4) 0.006(4) C32' 0.045(7) 0.039(7) 0.029(6) 0.003(5) 0.010(5) 0.008(5) C33' 0.045(7) 0.036(7) 0.059(8) -0.013(6) 0.013(6) 0.004(5) C33 0.018(5) 0.060(8) 0.027(6) -0.002(5) 0.007(4) -0.003(5) C34 0.028(6) 0.055(8) 0.034(6) -0.006(5) 0.001(5) -0.009(5) C34' 0.050(8) 0.034(8) 0.103(12) -0.005(7) 0.029(8) 0.013(6) C35 0.039(6) 0.052(7) 0.013(5) -0.005(5) 0.004(4) -0.008(5) C35' 0.073(10) 0.032(7) 0.098(12) 0.000(7) 0.062(9) 0.012(7) C36 0.039(6) 0.067(9) 0.026(6) -0.015(6) 0.012(5) -0.006(6) C36' 0.102(12) 0.038(8) 0.064(10) -0.002(7) 0.040(9) 0.019(7) C37 0.023(5) 0.058(8) 0.030(6) -0.006(5) 0.002(4) -0.009(5) C37' 0.057(8) 0.038(7) 0.044(7) 0.004(5) 0.011(6) 0.009(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.259(2) . ? Pt1 P1 2.269(3) . ? Pt1 S4 2.358(3) . ? Pt1 S7 2.383(2) . ? Pt1 S1 2.695(3) . ? Pt2 P1' 2.255(2) . ? Pt2 P2' 2.270(3) . ? Pt2 S4' 2.355(2) . ? Pt2 S7' 2.384(3) . ? Pt2 S1' 2.703(3) . ? S1 C2 1.803(13) . ? S1 C9 1.811(12) . ? S1' C9' 1.784(12) . ? S1' C2' 1.811(11) . ? S4 C3 1.821(14) . ? S4 C5 1.836(13) . ? S4' C3' 1.782(14) . ? S4' C5' 1.833(12) . ? S7 C6 1.814(13) . ? S7 C8 1.828(13) . ? S7' C6' 1.816(11) . ? S7' C8' 1.841(13) . ? P1 C20 1.792(11) . ? P1 C14 1.815(10) . ? P1 C10 1.839(9) . ? P1' C20' 1.784(10) . ? P1' C14' 1.793(9) . ? P1' C10' 1.848(11) . ? P2 C26 1.813(9) . ? P2 C32 1.813(10) . ? P2 C11 1.860(9) . ? P2' C26' 1.792(11) . ? P2' C32' 1.807(10) . ? P2' C11' 1.853(10) . ? P5 F3 1.585(7) . ? P5 F6 1.590(7) . ? P5 F1 1.596(5) . ? P5 F4 1.597(7) . ? P5 F5 1.602(6) . ? P5 F2 1.608(6) . ? P6 F12 1.553(8) . ? P6 F10 1.572(6) . ? P6 F11 1.588(7) . ? P6 F9 1.591(7) . ? P6 F7 1.598(7) . ? P6 F8 1.611(6) . ? P7 F17 1.569(8) . ? P7 F15 1.576(8) . ? P7 F16 1.589(8) . ? P7 F18 1.591(7) . ? P7 F14 1.603(7) . ? P7 F13 1.606(8) . ? P8 F20 1.570(8) . ? P8 F22 1.579(7) . ? P8 F19 1.583(8) . ? P8 F23 1.594(8) . ? P8 F24 1.597(8) . ? P8 F21 1.600(7) . ? C2 C3 1.443(16) . ? C2' C3' 1.508(17) . ? C5' C6' 1.465(17) . ? C5 C6 1.443(18) . ? C8' C9' 1.501(16) . ? C8 C9 1.428(18) . ? C10 C12 1.534(12) . ? C10 C11 1.542(13) . ? C10' C12' 1.522(14) . ? C10' C11' 1.527(15) . ? C11 C13 1.522(12) . ? C11' C13' 1.540(14) . ? C14 C19 1.377(14) . ? C14 C15 1.400(14) . ? C14' C15' 1.386(13) . ? C14' C19' 1.417(13) . ? C15 C16 1.373(14) . ? C15' C16' 1.381(15) . ? C16' C17' 1.399(15) . ? C16 C17 1.377(15) . ? C17' C18' 1.368(15) . ? C17 C18 1.375(15) . ? C18' C19' 1.358(14) . ? C18 C19 1.388(15) . ? C20 C25 1.401(14) . ? C20 C21 1.405(15) . ? C20' C21' 1.402(13) . ? C20' C25' 1.427(14) . ? C21' C22' 1.374(15) . ? C21 C22 1.390(18) . ? C22' C23' 1.383(15) . ? C22 C23 1.36(2) . ? C23' C24' 1.384(14) . ? C23 C24 1.362(18) . ? C24 C25 1.372(15) . ? C24' C25' 1.381(14) . ? C26 C27 1.389(13) . ? C26 C31 1.394(14) . ? C26' C27' 1.383(14) . ? C26' C31' 1.388(15) . ? C27 C28 1.377(14) . ? C27' C28' 1.363(15) . ? C28 C29 1.381(15) . ? C28' C29' 1.341(16) . ? C29' C30' 1.374(17) . ? C29 C30 1.364(15) . ? C30 C31 1.399(14) . ? C30' C31' 1.372(17) . ? C32 C37 1.383(13) . ? C32 C33 1.400(13) . ? C32' C33' 1.378(15) . ? C32' C37' 1.389(15) . ? C33' C34' 1.400(15) . ? C33 C34 1.370(14) . ? C34 C35 1.372(14) . ? C34' C35' 1.342(19) . ? C35 C36 1.374(15) . ? C35' C36' 1.375(19) . ? C36 C37 1.392(14) . ? C36' C37' 1.386(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 84.22(9) . . ? P2 Pt1 S4 91.53(9) . . ? P1 Pt1 S4 173.54(10) . . ? P2 Pt1 S7 166.07(9) . . ? P1 Pt1 S7 94.79(11) . . ? S4 Pt1 S7 88.17(11) . . ? P2 Pt1 S1 109.38(8) . . ? P1 Pt1 S1 100.48(9) . . ? S4 Pt1 S1 85.50(9) . . ? S7 Pt1 S1 84.48(9) . . ? P1' Pt2 P2' 84.52(10) . . ? P1' Pt2 S4' 170.50(11) . . ? P2' Pt2 S4' 92.97(10) . . ? P1' Pt2 S7' 91.90(9) . . ? P2' Pt2 S7' 164.12(9) . . ? S4' Pt2 S7' 88.04(10) . . ? P1' Pt2 S1' 104.19(9) . . ? P2' Pt2 S1' 112.25(9) . . ? S4' Pt2 S1' 85.25(10) . . ? S7' Pt2 S1' 83.63(9) . . ? C2 S1 C9 103.5(7) . . ? C2 S1 Pt1 96.6(4) . . ? C9 S1 Pt1 99.5(4) . . ? C9' S1' C2' 102.1(6) . . ? C9' S1' Pt2 98.9(4) . . ? C2' S1' Pt2 98.5(4) . . ? C3 S4 C5 101.6(8) . . ? C3 S4 Pt1 106.2(5) . . ? C5 S4 Pt1 100.6(5) . . ? C3' S4' C5' 104.2(7) . . ? C3' S4' Pt2 103.1(4) . . ? C5' S4' Pt2 104.2(4) . . ? C6 S7 C8 102.9(8) . . ? C6 S7 Pt1 103.9(5) . . ? C8 S7 Pt1 105.4(4) . . ? C6' S7' C8' 100.0(6) . . ? C6' S7' Pt2 100.2(4) . . ? C8' S7' Pt2 108.8(4) . . ? C20 P1 C14 106.6(5) . . ? C20 P1 C10 107.7(5) . . ? C14 P1 C10 107.2(4) . . ? C20 P1 Pt1 114.6(4) . . ? C14 P1 Pt1 115.0(3) . . ? C10 P1 Pt1 105.3(3) . . ? C20' P1' C14' 107.7(4) . . ? C20' P1' C10' 108.4(5) . . ? C14' P1' C10' 106.9(5) . . ? C20' P1' Pt2 114.1(3) . . ? C14' P1' Pt2 112.1(3) . . ? C10' P1' Pt2 107.3(4) . . ? C26 P2 C32 107.2(4) . . ? C26 P2 C11 108.4(4) . . ? C32 P2 C11 105.2(5) . . ? C26 P2 Pt1 111.6(3) . . ? C32 P2 Pt1 114.5(3) . . ? C11 P2 Pt1 109.6(3) . . ? C26' P2' C32' 107.2(5) . . ? C26' P2' C11' 105.0(5) . . ? C32' P2' C11' 107.1(5) . . ? C26' P2' Pt2 115.5(4) . . ? C32' P2' Pt2 112.9(4) . . ? C11' P2' Pt2 108.6(3) . . ? F3 P5 F6 90.6(4) . . ? F3 P5 F1 89.9(4) . . ? F6 P5 F1 90.2(3) . . ? F3 P5 F4 91.2(4) . . ? F6 P5 F4 178.2(4) . . ? F1 P5 F4 90.0(3) . . ? F3 P5 F5 179.6(5) . . ? F6 P5 F5 89.1(4) . . ? F1 P5 F5 89.9(3) . . ? F4 P5 F5 89.2(4) . . ? F3 P5 F2 91.2(3) . . ? F6 P5 F2 90.0(4) . . ? F1 P5 F2 178.9(4) . . ? F4 P5 F2 89.7(4) . . ? F5 P5 F2 89.0(3) . . ? F12 P6 F10 90.1(4) . . ? F12 P6 F11 91.6(5) . . ? F10 P6 F11 90.5(4) . . ? F12 P6 F9 178.2(5) . . ? F10 P6 F9 91.5(4) . . ? F11 P6 F9 89.2(5) . . ? F12 P6 F7 90.3(5) . . ? F10 P6 F7 89.4(3) . . ? F11 P6 F7 178.2(5) . . ? F9 P6 F7 89.0(4) . . ? F12 P6 F8 90.1(4) . . ? F10 P6 F8 179.7(4) . . ? F11 P6 F8 89.7(4) . . ? F9 P6 F8 88.3(4) . . ? F7 P6 F8 90.5(3) . . ? F17 P7 F15 91.1(5) . . ? F17 P7 F16 90.8(5) . . ? F15 P7 F16 177.7(5) . . ? F17 P7 F18 90.9(5) . . ? F15 P7 F18 89.9(4) . . ? F16 P7 F18 91.3(4) . . ? F17 P7 F14 178.8(5) . . ? F15 P7 F14 88.7(4) . . ? F16 P7 F14 89.4(5) . . ? F18 P7 F14 87.9(4) . . ? F17 P7 F13 90.7(5) . . ? F15 P7 F13 89.4(4) . . ? F16 P7 F13 89.4(5) . . ? F18 P7 F13 178.2(5) . . ? F14 P7 F13 90.5(4) . . ? F20 P8 F22 178.3(5) . . ? F20 P8 F19 91.9(5) . . ? F22 P8 F19 89.8(5) . . ? F20 P8 F23 92.1(5) . . ? F22 P8 F23 87.5(4) . . ? F19 P8 F23 91.9(5) . . ? F20 P8 F24 90.9(5) . . ? F22 P8 F24 89.4(5) . . ? F19 P8 F24 90.5(5) . . ? F23 P8 F24 176.1(5) . . ? F20 P8 F21 89.6(4) . . ? F22 P8 F21 88.8(4) . . ? F19 P8 F21 178.6(5) . . ? F23 P8 F21 88.3(4) . . ? F24 P8 F21 89.3(4) . . ? C3 C2 S1 119.9(10) . . ? C3' C2' S1' 115.7(8) . . ? C2' C3' S4' 118.5(9) . . ? C2 C3 S4 119.6(11) . . ? C6' C5' S4' 115.4(9) . . ? C6 C5 S4 118.0(10) . . ? C5' C6' S7' 116.4(9) . . ? C5 C6 S7 117.2(9) . . ? C9' C8' S7' 115.2(9) . . ? C9 C8 S7 120.0(11) . . ? C8' C9' S1' 119.4(9) . . ? C8 C9 S1 120.8(10) . . ? C12 C10 C11 112.9(8) . . ? C12 C10 P1 115.9(7) . . ? C11 C10 P1 106.9(6) . . ? C12' C10' C11' 113.9(9) . . ? C12' C10' P1' 115.2(8) . . ? C11' C10' P1' 105.6(7) . . ? C13 C11 C10 113.8(8) . . ? C13 C11 P2 116.2(7) . . ? C10 C11 P2 110.0(6) . . ? C10' C11' C13' 113.4(9) . . ? C10' C11' P2' 107.8(7) . . ? C13' C11' P2' 112.7(7) . . ? C19 C14 C15 119.7(10) . . ? C19 C14 P1 122.0(7) . . ? C15 C14 P1 118.2(8) . . ? C15' C14' C19' 117.6(9) . . ? C15' C14' P1' 121.8(7) . . ? C19' C14' P1' 120.6(7) . . ? C16 C15 C14 120.3(11) . . ? C16' C15' C14' 121.7(9) . . ? C15' C16' C17' 118.8(10) . . ? C15 C16 C17 120.2(11) . . ? C18' C17' C16' 120.3(11) . . ? C18 C17 C16 119.4(10) . . ? C19' C18' C17' 120.8(10) . . ? C17 C18 C19 121.3(11) . . ? C18' C19' C14' 120.7(9) . . ? C14 C19 C18 119.0(10) . . ? C25 C20 C21 117.7(11) . . ? C25 C20 P1 121.7(8) . . ? C21 C20 P1 120.2(9) . . ? C21' C20' C25' 117.5(9) . . ? C21' C20' P1' 121.9(8) . . ? C25' C20' P1' 120.1(7) . . ? C22' C21' C20' 121.3(10) . . ? C22 C21 C20 119.3(14) . . ? C21' C22' C23' 120.6(11) . . ? C23 C22 C21 121.1(14) . . ? C22' C23' C24' 119.5(10) . . ? C22 C23 C24 120.5(13) . . ? C23 C24 C25 119.8(12) . . ? C25' C24' C23' 121.1(10) . . ? C24' C25' C20' 119.9(10) . . ? C24 C25 C20 121.5(11) . . ? C27 C26 C31 119.2(9) . . ? C27 C26 P2 120.1(7) . . ? C31 C26 P2 120.5(7) . . ? C27' C26' C31' 116.3(10) . . ? C27' C26' P2' 121.4(8) . . ? C31' C26' P2' 122.3(9) . . ? C28 C27 C26 120.9(10) . . ? C28' C27' C26' 122.0(10) . . ? C27 C28 C29 119.7(10) . . ? C29' C28' C27' 121.7(11) . . ? C28' C29' C30' 117.7(12) . . ? C30 C29 C28 120.3(10) . . ? C29 C30 C31 120.8(10) . . ? C31' C30' C29' 121.9(12) . . ? C30' C31' C26' 120.4(12) . . ? C26 C31 C30 119.1(10) . . ? C37 C32 C33 119.1(9) . . ? C37 C32 P2 121.2(7) . . ? C33 C32 P2 119.5(7) . . ? C33' C32' C37' 118.4(10) . . ? C33' C32' P2' 121.1(8) . . ? C37' C32' P2' 120.3(9) . . ? C32' C33' C34' 120.7(12) . . ? C34 C33 C32 119.6(9) . . ? C33 C34 C35 121.3(10) . . ? C35' C34' C33' 119.9(13) . . ? C34 C35 C36 119.7(9) . . ? C34' C35' C36' 120.7(12) . . ? C35 C36 C37 120.0(10) . . ? C35' C36' C37' 120.1(13) . . ? C32 C37 C36 120.2(9) . . ? C36' C37' C32' 120.2(12) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 3.022 _refine_diff_density_min -1.037 _refine_diff_density_rms 0.180 #==END