Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 ---------- X-Sun-Data-Type: ciffile X-Sun-Data-Name: 150517.cif X-Sun-Charset: us-ascii X-Sun-Content-Lines: 1232 data_complex 1 _database_code_CSD 150517 _journal_coden_Cambridge 182 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Tae Woo Kim' 'Myoung Soo Lah' 'Jong-In Hong' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C138 H146 F12 N4 O29 P4 Pt2 S4' _chemical_formula_weight 3194.89 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 '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 15.714(3) _cell_length_b 21.797(4) _cell_length_c 22.380(5) _cell_angle_alpha 68.33(3) _cell_angle_beta 78.78(3) _cell_angle_gamma 79.56(3) _cell_volume 6937(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.73 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3244 _exptl_absorpt_coefficient_mu 2.211 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 37830 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_sigmaI/netI 0.0776 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 26.46 _reflns_number_total 27063 _reflns_number_gt 19580 _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 w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+10.1545P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 27063 _refine_ls_number_parameters 1765 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0830 _refine_ls_R_factor_gt 0.0522 _refine_ls_wR_factor_ref 0.1388 _refine_ls_wR_factor_gt 0.1202 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 9.815 _refine_ls_shift/su_mean 0.134 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1A Pt 0.738240(14) 0.025261(11) 0.298138(11) 0.03322(7) Uani 1 d . . . P1A P 0.82689(11) -0.06217(8) 0.28061(9) 0.0413(4) Uani 1 d . . . P2A P 0.84893(10) 0.08889(9) 0.26306(8) 0.0385(4) Uani 1 d . . . O1A O 0.4542(4) 0.3089(2) 0.3271(2) 0.0627(15) Uani 1 d . . . O2A O 0.4442(3) 0.23516(19) 0.42942(19) 0.0373(10) Uani 1 d . . . O3A O 0.5416(3) 0.2078(2) 0.5281(2) 0.0453(11) Uani 1 d . . . O4A O 0.5826(6) 0.1924(5) 0.6222(3) 0.135(4) Uani 1 d . . . N1A N 0.6510(3) 0.1020(2) 0.3180(2) 0.0318(11) Uani 1 d . . . N2A N 0.3674(3) 0.0308(3) 0.6669(2) 0.0357(11) Uani 1 d . . . C1A C 0.9051(5) -0.0409(3) 0.2073(4) 0.056(2) Uani 1 d . . . H1A1 H 0.9416 -0.0812 0.2052 0.068 Uiso 1 calc R . . H1A2 H 0.8734 -0.0237 0.1702 0.068 Uiso 1 calc R . . C2A C 0.9645(5) 0.0103(4) 0.2014(4) 0.064(2) Uani 1 d . . . H2A1 H 0.9913 -0.0045 0.2407 0.077 Uiso 1 calc R . . H2A2 H 1.0109 0.0117 0.1655 0.077 Uiso 1 calc R . . C3A C 0.9180(4) 0.0802(3) 0.1907(3) 0.0483(17) Uani 1 d . . . H3A1 H 0.8824 0.0921 0.1563 0.058 Uiso 1 calc R . . H3A2 H 0.9613 0.1111 0.1766 0.058 Uiso 1 calc R . . C4A C 0.7659(4) -0.1210(3) 0.2717(3) 0.0454(16) Uani 1 d . . . C5A C 0.7430(5) -0.1124(4) 0.2113(4) 0.061(2) Uani 1 d . . . H5A H 0.7593 -0.0762 0.1752 0.073 Uiso 1 calc R . . C6A C 0.6971(7) -0.1565(6) 0.2051(5) 0.082(3) Uani 1 d . . . H6A H 0.6838 -0.1508 0.1645 0.098 Uiso 1 calc R . . C7A C 0.6700(6) -0.2100(5) 0.2589(5) 0.080(3) Uani 1 d . . . H7A H 0.6372 -0.2394 0.2548 0.096 Uiso 1 calc R . . C8A C 0.6917(5) -0.2188(4) 0.3171(5) 0.062(2) Uani 1 d . . . H8A H 0.6744 -0.2551 0.3528 0.074 Uiso 1 calc R . . C9A C 0.7389(4) -0.1754(3) 0.3251(3) 0.0459(16) Uani 1 d . . . H9A H 0.7527 -0.1824 0.3659 0.055 Uiso 1 calc R . . C10A C 0.8836(5) -0.1136(3) 0.3497(4) 0.0530(19) Uani 1 d . . . C11A C 0.9501(6) -0.1641(4) 0.3418(5) 0.080(3) Uani 1 d . . . H11A H 0.9716 -0.1670 0.3010 0.096 Uiso 1 calc R . . C12A C 0.9824(8) -0.2099(5) 0.3978(7) 0.102(4) Uani 1 d . . . H12A H 1.0271 -0.2432 0.3939 0.123 Uiso 1 calc R . . C13A C 0.9499(9) -0.2067(5) 0.4575(7) 0.113(5) Uani 1 d . . . H13A H 0.9704 -0.2389 0.4942 0.135 Uiso 1 calc R . . C14A C 0.8871(7) -0.1562(5) 0.4640(5) 0.090(3) Uani 1 d . . . H14A H 0.8667 -0.1532 0.5048 0.108 Uiso 1 calc R . . C15A C 0.8539(5) -0.1097(4) 0.4100(4) 0.070(2) Uani 1 d . . . H15A H 0.8111 -0.0756 0.4147 0.084 Uiso 1 calc R . . C16A C 0.9209(5) 0.0728(4) 0.3223(4) 0.065(2) Uani 1 d . . . C17A C 1.0044(6) 0.0913(5) 0.3034(4) 0.087(3) Uani 1 d . . . H17A H 1.0253 0.1091 0.2594 0.104 Uiso 1 calc R . . C18A C 1.0565(8) 0.0837(8) 0.3482(6) 0.171(8) Uani 1 d . . . H18A H 1.1138 0.0935 0.3348 0.206 Uiso 1 calc R . . C19A C 1.0242(11) 0.0614(13) 0.4138(7) 0.274(17) Uani 1 d . . . H19A H 1.0596 0.0572 0.4443 0.329 Uiso 1 calc R . . C20A C 0.9379(10) 0.0452(10) 0.4344(6) 0.221(11) Uani 1 d . . . H20A H 0.9145 0.0324 0.4781 0.266 Uiso 1 calc R . . C21A C 0.8893(6) 0.0489(6) 0.3878(5) 0.115(5) Uani 1 d . . . H21A H 0.8339 0.0350 0.4008 0.137 Uiso 1 calc R . . C22A C 0.8089(4) 0.1766(3) 0.2427(3) 0.0379(14) Uani 1 d . . . C23A C 0.7986(5) 0.2074(4) 0.2884(4) 0.061(2) Uani 1 d . . . H23A H 0.8152 0.1836 0.3292 0.074 Uiso 1 calc R . . C24A C 0.7638(7) 0.2733(4) 0.2734(5) 0.082(3) Uani 1 d . . . H24A H 0.7559 0.2938 0.3043 0.099 Uiso 1 calc R . . C25A C 0.7406(6) 0.3088(4) 0.2122(5) 0.074(3) Uani 1 d . . . H25A H 0.7183 0.3535 0.2017 0.089 Uiso 1 calc R . . C26A C 0.7500(5) 0.2792(4) 0.1674(4) 0.0560(19) Uani 1 d . . . H26A H 0.7342 0.3035 0.1264 0.067 Uiso 1 calc R . . C27A C 0.7830(4) 0.2129(3) 0.1821(3) 0.0444(16) Uani 1 d . . . H27A H 0.7880 0.1925 0.1515 0.053 Uiso 1 calc R . . C28A C 0.6389(4) 0.1044(3) 0.3786(3) 0.0364(14) Uani 1 d . . . H28A H 0.6702 0.0722 0.4097 0.044 Uiso 1 calc R . . C29A C 0.5824(4) 0.1525(3) 0.3958(3) 0.0376(14) Uani 1 d . . . H29A H 0.5750 0.1530 0.4379 0.045 Uiso 1 calc R . . C30A C 0.5358(4) 0.2008(3) 0.3492(3) 0.0354(13) Uani 1 d . . . C31A C 0.5479(4) 0.1991(3) 0.2874(3) 0.0399(15) Uani 1 d . . . H31A H 0.5180 0.2315 0.2556 0.048 Uiso 1 calc R . . C32A C 0.6055(4) 0.1484(3) 0.2730(3) 0.0390(15) Uani 1 d . . . H32A H 0.6127 0.1464 0.2315 0.047 Uiso 1 calc R . . C33A C 0.4744(4) 0.2554(3) 0.3650(3) 0.0387(14) Uani 1 d . . . C34A C 0.3944(4) 0.2826(3) 0.4548(3) 0.0347(13) Uani 1 d . . . C35A C 0.3035(4) 0.2812(3) 0.4674(3) 0.0427(15) Uani 1 d . . . H35A H 0.2783 0.2512 0.4576 0.051 Uiso 1 calc R . . C36A C 0.2532(4) 0.3244(3) 0.4943(3) 0.0486(17) Uani 1 d . . . H36A H 0.1929 0.3247 0.5018 0.058 Uiso 1 calc R . . C37A C 0.2903(4) 0.3691(3) 0.5113(3) 0.0474(17) Uani 1 d . . . C38A C 0.2379(5) 0.4134(4) 0.5397(4) 0.067(2) Uani 1 d . . . H38A H 0.1773 0.4151 0.5460 0.081 Uiso 1 calc R . . C39A C 0.2759(6) 0.4540(5) 0.5581(5) 0.088(3) Uani 1 d . . . H39A H 0.2410 0.4833 0.5768 0.106 Uiso 1 calc R . . C40A C 0.3663(6) 0.4520(5) 0.5491(5) 0.087(3) Uani 1 d . . . H40A H 0.3910 0.4794 0.5627 0.105 Uiso 1 calc R . . C41A C 0.4197(5) 0.4103(4) 0.5206(4) 0.065(2) Uani 1 d . . . H41A H 0.4800 0.4103 0.5144 0.078 Uiso 1 calc R . . C42A C 0.3835(4) 0.3673(3) 0.5006(3) 0.0456(16) Uani 1 d . . . C43A C 0.4363(4) 0.3228(3) 0.4704(3) 0.0364(14) Uani 1 d . . . C44A C 0.5339(4) 0.3197(3) 0.4578(3) 0.0408(15) Uani 1 d . . . C45A C 0.5772(4) 0.3739(3) 0.4109(3) 0.0422(15) Uani 1 d . . . C46A C 0.5310(5) 0.4316(4) 0.3717(4) 0.061(2) Uani 1 d . . . H46A H 0.4702 0.4363 0.3767 0.073 Uiso 1 calc R . . C47A C 0.5758(6) 0.4806(4) 0.3263(5) 0.075(3) Uani 1 d . . . H47A H 0.5447 0.5186 0.3008 0.090 Uiso 1 calc R . . C48A C 0.6670(6) 0.4753(5) 0.3171(5) 0.080(3) Uani 1 d . . . H48A H 0.6958 0.5091 0.2853 0.096 Uiso 1 calc R . . C49A C 0.7130(6) 0.4212(5) 0.3544(4) 0.069(2) Uani 1 d . . . H49A H 0.7736 0.4185 0.3490 0.083 Uiso 1 calc R . . C50A C 0.6701(4) 0.3682(4) 0.4018(3) 0.0465(16) Uani 1 d . . . C51A C 0.7177(4) 0.3091(4) 0.4385(4) 0.0548(19) Uani 1 d . . . H51A H 0.7783 0.3058 0.4334 0.066 Uiso 1 calc R . . C52A C 0.6761(4) 0.2569(4) 0.4815(3) 0.0514(18) Uani 1 d . . . H52A H 0.7078 0.2177 0.5046 0.062 Uiso 1 calc R . . C53A C 0.5841(4) 0.2639(3) 0.4900(3) 0.0413(15) Uani 1 d . . . C54A C 0.5428(5) 0.1780(4) 0.5911(3) 0.0524(18) Uani 1 d . . . C55A C 0.4861(4) 0.1230(3) 0.6166(3) 0.0421(15) Uani 1 d . . . C56A C 0.4743(4) 0.0858(4) 0.6824(3) 0.0474(17) Uani 1 d . . . H56A H 0.5063 0.0915 0.7104 0.057 Uiso 1 calc R . . C57A C 0.4151(4) 0.0408(3) 0.7056(3) 0.0425(15) Uani 1 d . . . H57A H 0.4075 0.0161 0.7497 0.051 Uiso 1 calc R . . C58A C 0.3830(4) 0.0646(3) 0.6024(3) 0.0366(14) Uani 1 d . . . H58A H 0.3532 0.0561 0.5748 0.044 Uiso 1 calc R . . C59A C 0.4403(4) 0.1101(3) 0.5765(3) 0.0387(14) Uani 1 d . . . H59A H 0.4489 0.1326 0.5319 0.046 Uiso 1 calc R . . S1A S 0.29969(12) 0.01060(11) 0.44723(10) 0.0577(5) Uani 1 d . . . F1A F 0.3704(3) 0.1209(3) 0.4055(3) 0.0970(18) Uani 1 d . . . F2A F 0.4548(3) 0.0332(3) 0.4470(4) 0.118(2) Uani 1 d . . . F3A F 0.4235(4) 0.0556(4) 0.3536(3) 0.125(3) Uani 1 d . . . O5A O 0.2747(4) 0.0215(3) 0.5077(3) 0.0777(17) Uani 1 d . . . O6A O 0.3377(5) -0.0573(3) 0.4541(4) 0.099(2) Uani 1 d . . . O7A O 0.2384(4) 0.0438(5) 0.4027(3) 0.120(3) Uani 1 d . . . C60A C 0.3908(5) 0.0573(4) 0.4100(5) 0.067(2) Uani 1 d . . . S2A S 0.69770(13) 0.10090(10) 0.10036(9) 0.0541(5) Uani 1 d . . . F4A F 0.6362(5) 0.0199(4) 0.0657(5) 0.167(4) Uani 1 d . . . F5A F 0.5503(5) 0.1078(6) 0.0660(6) 0.211(5) Uani 1 d . . . F6A F 0.6568(9) 0.1110(6) -0.0077(5) 0.211(5) Uani 1 d . . . O8A O 0.6867(4) 0.1724(3) 0.0802(3) 0.0787(17) Uani 1 d . . . O9A O 0.7822(4) 0.0710(4) 0.0830(5) 0.120(3) Uani 1 d . . . O10A O 0.6610(7) 0.0721(4) 0.1648(3) 0.146(4) Uani 1 d . . . C61A C 0.6315(8) 0.0839(7) 0.0541(7) 0.106(4) Uani 1 d . . . Pt1B Pt 0.131645(15) 0.495943(11) 0.220117(11) 0.03154(7) Uani 1 d . . . P1B P 0.16324(11) 0.58322(8) 0.23978(8) 0.0362(4) Uani 1 d . . . P2B P 0.25817(11) 0.43720(8) 0.25393(8) 0.0362(4) Uani 1 d . . . O1B O 0.0009(4) 0.2222(3) 0.1773(2) 0.0597(14) Uani 1 d . . . O2B O 0.0362(3) 0.2899(2) 0.0751(2) 0.0411(10) Uani 1 d . . . O3B O 0.1828(3) 0.3127(2) -0.0272(2) 0.0482(11) Uani 1 d . . . O4B O 0.2319(4) 0.2750(3) -0.1102(3) 0.083(2) Uani 1 d . . . N1B N 0.0996(3) 0.4189(2) 0.1975(2) 0.0335(11) Uani 1 d . . . N2B N -0.0157(3) 0.4513(2) -0.1822(2) 0.0357(11) Uani 1 d . . . C1B C 0.2060(5) 0.5616(3) 0.3158(3) 0.0486(17) Uani 1 d . . . H1B1 H 0.2176 0.6021 0.3196 0.058 Uiso 1 calc R . . H1B2 H 0.1609 0.5432 0.3512 0.058 Uiso 1 calc R . . C2B C 0.2895(5) 0.5119(3) 0.3245(3) 0.0507(18) Uani 1 d . . . H2B1 H 0.3105 0.5086 0.3637 0.061 Uiso 1 calc R . . H2B2 H 0.3342 0.5290 0.2882 0.061 Uiso 1 calc R . . C3B C 0.2770(4) 0.4416(3) 0.3289(3) 0.0432(15) Uani 1 d . . . H3B1 H 0.2279 0.4266 0.3619 0.052 Uiso 1 calc R . . H3B2 H 0.3287 0.4115 0.3427 0.052 Uiso 1 calc R . . C4B C 0.0684(4) 0.6438(3) 0.2451(3) 0.0417(15) Uani 1 d . . . C5B C 0.0112(5) 0.6347(4) 0.3023(4) 0.0541(19) Uani 1 d . . . H5B H 0.0232 0.5988 0.3393 0.065 Uiso 1 calc R . . C6B C -0.0639(6) 0.6788(5) 0.3048(4) 0.075(3) Uani 1 d . . . H6B H -0.1012 0.6733 0.3437 0.090 Uiso 1 calc R . . C7B C -0.0829(6) 0.7308(4) 0.2495(5) 0.075(3) Uani 1 d . . . H7B H -0.1335 0.7602 0.2512 0.090 Uiso 1 calc R . . C8B C -0.0286(5) 0.7398(4) 0.1920(4) 0.064(2) Uani 1 d . . . H8B H -0.0427 0.7746 0.1547 0.077 Uiso 1 calc R . . C9B C 0.0475(5) 0.6970(3) 0.1896(4) 0.0525(18) Uani 1 d . . . H9B H 0.0851 0.7037 0.1507 0.063 Uiso 1 calc R . . C10B C 0.2394(4) 0.6307(3) 0.1744(3) 0.0423(15) Uani 1 d . . . C11B C 0.2990(6) 0.6630(4) 0.1852(4) 0.066(2) Uani 1 d . . . H11B H 0.3048 0.6575 0.2275 0.080 Uiso 1 calc R . . C12B C 0.3504(7) 0.7037(5) 0.1334(5) 0.099(4) Uani 1 d . . . H12B H 0.3910 0.7252 0.1410 0.118 Uiso 1 calc R . . C13B C 0.3418(6) 0.7124(4) 0.0711(5) 0.076(3) Uani 1 d . . . H13B H 0.3765 0.7399 0.0366 0.091 Uiso 1 calc R . . C14B C 0.2829(5) 0.6811(4) 0.0590(4) 0.060(2) Uani 1 d . . . H14B H 0.2767 0.6875 0.0165 0.072 Uiso 1 calc R . . C15B C 0.2327(5) 0.6400(3) 0.1106(3) 0.0474(16) Uani 1 d . . . H15B H 0.1934 0.6178 0.1024 0.057 Uiso 1 calc R . . C16B C 0.3529(4) 0.4630(3) 0.1946(3) 0.0380(14) Uani 1 d . . . C17B C 0.4364(4) 0.4486(3) 0.2125(4) 0.0499(18) Uani 1 d . . . H17B H 0.4439 0.4259 0.2558 0.060 Uiso 1 calc R . . C18B C 0.5076(4) 0.4678(4) 0.1666(4) 0.056(2) Uani 1 d . . . H18B H 0.5630 0.4584 0.1792 0.067 Uiso 1 calc R . . C19B C 0.4977(5) 0.5012(4) 0.1018(4) 0.059(2) Uani 1 d . . . H19B H 0.5461 0.5141 0.0709 0.070 Uiso 1 calc R . . C20B C 0.4156(5) 0.5152(4) 0.0837(4) 0.057(2) Uani 1 d . . . H20B H 0.4084 0.5376 0.0404 0.068 Uiso 1 calc R . . C21B C 0.3438(4) 0.4959(3) 0.1297(3) 0.0468(17) Uani 1 d . . . H21B H 0.2886 0.5053 0.1170 0.056 Uiso 1 calc R . . C22B C 0.2607(4) 0.3491(3) 0.2692(3) 0.0385(14) Uani 1 d . . . C23B C 0.3117(6) 0.3200(4) 0.2270(4) 0.062(2) Uani 1 d . . . H23B H 0.3466 0.3452 0.1909 0.075 Uiso 1 calc R . . C24B C 0.3108(6) 0.2534(4) 0.2388(5) 0.073(3) Uani 1 d . . . H24B H 0.3468 0.2336 0.2111 0.088 Uiso 1 calc R . . C25B C 0.2579(6) 0.2158(4) 0.2904(5) 0.071(3) Uani 1 d . . . H25B H 0.2565 0.1712 0.2970 0.085 Uiso 1 calc R . . C26B C 0.2068(6) 0.2448(4) 0.3324(4) 0.066(2) Uani 1 d . . . H26B H 0.1716 0.2193 0.3681 0.079 Uiso 1 calc R . . C27B C 0.2071(5) 0.3115(3) 0.3219(4) 0.0537(18) Uani 1 d . . . H27B H 0.1716 0.3310 0.3501 0.064 Uiso 1 calc R . . C28B C 0.1331(4) 0.4137(3) 0.1390(3) 0.0408(15) Uani 1 d . . . H28B H 0.1731 0.4423 0.1119 0.049 Uiso 1 calc R . . C29B C 0.1103(4) 0.3678(3) 0.1179(3) 0.0389(14) Uani 1 d . . . H29B H 0.1338 0.3656 0.0772 0.047 Uiso 1 calc R . . C30B C 0.0516(4) 0.3249(3) 0.1590(3) 0.0339(13) Uani 1 d . . . C31B C 0.0185(4) 0.3300(3) 0.2192(3) 0.0446(16) Uani 1 d . . . H31B H -0.0200 0.3012 0.2480 0.053 Uiso 1 calc R . . C32B C 0.0432(4) 0.3777(3) 0.2355(3) 0.0452(16) Uani 1 d . . . H32B H 0.0191 0.3816 0.2755 0.054 Uiso 1 calc R . . C33B C 0.0258(4) 0.2729(3) 0.1401(3) 0.0377(14) Uani 1 d . . . C34B C 0.0245(4) 0.2418(3) 0.0504(3) 0.0361(14) Uani 1 d . . . C35B C -0.0590(4) 0.2418(3) 0.0372(3) 0.0427(15) Uani 1 d . . . H35B H -0.1054 0.2719 0.0458 0.051 Uiso 1 calc R . . C36B C -0.0710(5) 0.1970(4) 0.0114(3) 0.0496(17) Uani 1 d . . . H36B H -0.1264 0.1960 0.0031 0.059 Uiso 1 calc R . . C37B C 0.0001(5) 0.1517(3) -0.0030(3) 0.0486(17) Uani 1 d . . . C38B C -0.0098(6) 0.1051(4) -0.0304(4) 0.067(2) Uani 1 d . . . H38B H -0.0650 0.1026 -0.0380 0.080 Uiso 1 calc R . . C39B C 0.0587(8) 0.0643(4) -0.0460(4) 0.081(3) Uani 1 d . . . H39B H 0.0503 0.0343 -0.0644 0.098 Uiso 1 calc R . . C40B C 0.1422(7) 0.0664(4) -0.0349(5) 0.081(3) Uani 1 d . . . H40B H 0.1891 0.0381 -0.0463 0.097 Uiso 1 calc R . . C41B C 0.1556(5) 0.1092(4) -0.0078(4) 0.062(2) Uani 1 d . . . H41B H 0.2116 0.1098 -0.0002 0.074 Uiso 1 calc R . . C42B C 0.0845(5) 0.1538(3) 0.0095(3) 0.0457(16) Uani 1 d . . . C43B C 0.0967(4) 0.2001(3) 0.0381(3) 0.0416(15) Uani 1 d . . . C44B C 0.1834(4) 0.2046(3) 0.0522(3) 0.0436(16) Uani 1 d . . . C45B C 0.2220(5) 0.1536(4) 0.1056(4) 0.0530(19) Uani 1 d . . . C46B C 0.1805(5) 0.0972(4) 0.1474(4) 0.065(2) Uani 1 d . . . H46B H 0.1269 0.0912 0.1400 0.078 Uiso 1 calc R . . C47B C 0.2188(7) 0.0519(5) 0.1982(4) 0.089(3) Uani 1 d . . . H47B H 0.1917 0.0146 0.2245 0.107 Uiso 1 calc R . . C48B C 0.2990(7) 0.0606(5) 0.2117(5) 0.096(3) Uani 1 d . . . H48B H 0.3227 0.0305 0.2480 0.115 Uiso 1 calc R . . C49B C 0.3409(6) 0.1127(5) 0.1716(5) 0.079(3) Uani 1 d . . . H49B H 0.3954 0.1166 0.1794 0.095 Uiso 1 calc R . . C50B C 0.3041(5) 0.1620(4) 0.1178(4) 0.061(2) Uani 1 d . . . C51B C 0.3455(6) 0.2182(4) 0.0788(4) 0.071(2) Uani 1 d . . . H51B H 0.4001 0.2223 0.0862 0.085 Uiso 1 calc R . . C52B C 0.3069(5) 0.2668(4) 0.0303(4) 0.064(2) Uani 1 d . . . H52B H 0.3332 0.3050 0.0057 0.077 Uiso 1 calc R . . C53B C 0.2257(4) 0.2582(3) 0.0178(3) 0.0485(17) Uani 1 d . . . C54B C 0.1863(5) 0.3135(4) -0.0877(4) 0.0516(18) Uani 1 d . . . C55B C 0.1188(4) 0.3665(3) -0.1215(3) 0.0415(15) Uani 1 d . . . C56B C 0.1258(4) 0.3920(3) -0.1884(3) 0.0454(16) Uani 1 d . . . H56B H 0.1757 0.3795 -0.2134 0.055 Uiso 1 calc R . . C57B C 0.0591(4) 0.4358(3) -0.2181(3) 0.0427(15) Uani 1 d . . . H57B H 0.0654 0.4549 -0.2632 0.051 Uiso 1 calc R . . C58B C -0.0223(4) 0.4284(3) -0.1179(3) 0.0377(14) Uani 1 d . . . H58B H -0.0735 0.4406 -0.0939 0.045 Uiso 1 calc R . . C59B C 0.0450(4) 0.3868(3) -0.0852(3) 0.0419(15) Uani 1 d . . . H59B H 0.0404 0.3731 -0.0402 0.050 Uiso 1 calc R . . S1B S -0.23741(12) 0.47231(11) 0.02819(9) 0.0563(5) Uani 1 d . . . F1B F -0.1183(4) 0.3999(4) 0.0977(4) 0.124(3) Uani 1 d . . . F2B F -0.0871(5) 0.4986(4) 0.0369(4) 0.140(3) Uani 1 d . . . F3B F -0.1766(6) 0.4836(5) 0.1230(3) 0.161(4) Uani 1 d . . . O5B O -0.3009(3) 0.4349(3) 0.0746(3) 0.0719(17) Uani 1 d . . . O6B O -0.1953(4) 0.4462(3) -0.0203(3) 0.0800(18) Uani 1 d . . . O7B O -0.2616(5) 0.5428(3) 0.0026(4) 0.117(3) Uani 1 d . . . C60B C -0.1513(7) 0.4653(6) 0.0734(5) 0.085(3) Uani 1 d . . . S2B S -0.00872(16) 0.42122(12) 0.40374(10) 0.0671(6) Uani 1 d . . . F4B F 0.0060(5) 0.3794(3) 0.5257(3) 0.116(2) Uani 1 d . . . F5B F -0.0809(6) 0.4644(4) 0.4965(4) 0.151(3) Uani 1 d . . . F6B F -0.1164(5) 0.3740(5) 0.5058(4) 0.164(4) Uani 1 d . . . O8B O -0.0762(6) 0.4585(5) 0.3684(4) 0.133(3) Uani 1 d . . . O9B O 0.0165(8) 0.3558(4) 0.4049(4) 0.167(5) Uani 1 d . . . O10B O 0.0651(6) 0.4542(5) 0.3925(5) 0.157(4) Uani 1 d . . . C61B C -0.0525(7) 0.4100(5) 0.4856(5) 0.079(3) Uani 1 d . . . O1S O 0.5293(4) 0.2431(3) 0.1311(3) 0.0762(17) Uani 1 d . . . H1S H 0.5652 0.2251 0.1089 0.091 Uiso 1 calc R . . C1S C 0.5349(6) 0.3132(4) 0.1060(5) 0.073(2) Uani 1 d . . . H1S4 H 0.5942 0.3212 0.0857 0.088 Uiso 1 calc R . . H1S5 H 0.5209 0.3304 0.1414 0.088 Uiso 1 calc R . . C2S C 0.4745(6) 0.3482(5) 0.0581(4) 0.082(3) Uani 1 d . . . H2S1 H 0.4786 0.3950 0.0426 0.098 Uiso 1 calc R . . H2S2 H 0.4158 0.3402 0.0781 0.098 Uiso 1 calc R . . H2S3 H 0.4896 0.3322 0.0223 0.098 Uiso 1 calc R . . O2S O 0.6066(9) 0.3623(10) 0.6845(7) 0.178(7) Uani 0.834(14) d P . . H2S H 0.6539 0.3408 0.6934 0.213 Uiso 0.834(14) calc PR . . C3S C 0.5922(15) 0.3610(12) 0.6280(11) 0.185(10) Uani 0.834(14) d P . . H3S1 H 0.5402 0.3913 0.6153 0.222 Uiso 0.834(14) calc PR . . H3S2 H 0.5804 0.3166 0.6346 0.222 Uiso 0.834(14) calc PR . . C4S C 0.6607(12) 0.3781(11) 0.5770(7) 0.149(9) Uani 0.834(14) d P . . H4S1 H 0.6449 0.3759 0.5386 0.179 Uiso 0.834(14) calc PR . . H4S2 H 0.7123 0.3478 0.5884 0.179 Uiso 0.834(14) calc PR . . H4S3 H 0.6720 0.4225 0.5690 0.179 Uiso 0.834(14) calc PR . . O3S O 0.9347(11) 0.2734(9) 0.3732(8) 0.073(5) Uani 0.364(10) d P . . H3S H 0.9546 0.2949 0.3894 0.088 Uiso 0.364(10) calc PR . . C5S C 0.9674(17) 0.2059(15) 0.3990(13) 0.084(8) Uani 0.364(10) d P . . H5S1 H 1.0242 0.2018 0.4120 0.100 Uiso 0.364(10) calc PR . . H5S2 H 0.9742 0.1853 0.3664 0.100 Uiso 0.364(10) calc PR . . C6S C 0.9064(19) 0.1727(16) 0.4552(16) 0.108(12) Uani 0.364(10) d P . . H6S1 H 0.9277 0.1263 0.4725 0.130 Uiso 0.364(10) calc PR . . H6S2 H 0.8502 0.1775 0.4423 0.130 Uiso 0.364(10) calc PR . . H6S3 H 0.9015 0.1924 0.4879 0.130 Uiso 0.364(10) calc PR . . O4S O 0.5165(17) -0.1908(13) 0.1467(10) 0.212(12) Uani 0.691(16) d P . . H4S H 0.5325 -0.2298 0.1669 0.255 Uiso 0.691(16) calc PR . . C7S C 0.5376(19) -0.179(2) 0.0834(15) 0.26(2) Uani 0.691(16) d P . . H7S1 H 0.5641 -0.2212 0.0783 0.317 Uiso 0.691(16) calc PR . . H7S2 H 0.4833 -0.1674 0.0650 0.317 Uiso 0.691(16) calc PR . . C8S C 0.5888(14) -0.1348(14) 0.0474(11) 0.157(11) Uani 0.691(16) d P . . H8S1 H 0.6000 -0.1354 0.0039 0.188 Uiso 0.691(16) calc PR . . H8S2 H 0.6430 -0.1445 0.0646 0.188 Uiso 0.691(16) calc PR . . H8S3 H 0.5613 -0.0916 0.0470 0.188 Uiso 0.691(16) calc PR . . O5S O 0.388(3) 0.3897(16) 0.8484(16) 0.54(3) Uani 1 d . . . H5S H 0.3943 0.3626 0.8846 0.643 Uiso 1 calc R . . C9S C 0.400(2) 0.3520(12) 0.799(2) 0.39(3) Uani 1 d . . . H9S1 H 0.3562 0.3213 0.8165 0.473 Uiso 1 calc R . . H9S2 H 0.3793 0.3855 0.7601 0.473 Uiso 1 calc R . . C10S C 0.4803(18) 0.3118(15) 0.7717(15) 0.325(18) Uani 1 d . . . H10A H 0.4648 0.2997 0.7385 0.390 Uiso 1 calc R . . H10B H 0.4981 0.2724 0.8062 0.390 Uiso 1 calc R . . H10C H 0.5275 0.3387 0.7537 0.390 Uiso 1 calc R . . O6S O 0.4374(18) -0.1132(13) 0.1936(10) 0.282(9) Uani 1 d . . . H6S H 0.4250 -0.1441 0.1858 0.338 Uiso 1 calc R . . C11S C 0.463(4) -0.069(3) 0.141(2) 0.73(9) Uani 1 d . . . H11C H 0.5027 -0.0924 0.1154 0.872 Uiso 1 calc R . . H11D H 0.4984 -0.0439 0.1525 0.872 Uiso 1 calc R . . C12S C 0.411(2) -0.0248(19) 0.1016(14) 0.39(2) Uani 1 d . . . H12C H 0.4452 0.0062 0.0673 0.471 Uiso 1 calc R . . H12D H 0.3690 -0.0014 0.1254 0.471 Uiso 1 calc R . . H12E H 0.3814 -0.0471 0.0835 0.471 Uiso 1 calc R . . O7S O 0.8855(11) 0.1167(10) 0.7934(12) 0.324(11) Uani 1 d . . . C13S C 0.8251(19) 0.1020(17) 0.8617(13) 0.249(15) Uani 1 d . . . C14S C 0.808(2) 0.1658(14) 0.829(2) 0.35(3) Uani 1 d . . . O8S O 0.863(3) 0.0849(17) 0.6382(18) 0.57(3) Uani 1 d . . . C15S C 0.8451(19) 0.129(2) 0.5774(19) 0.300(17) Uani 1 d . . . C16S C 0.7544(14) 0.1003(14) 0.6370(14) 0.248(12) Uani 1 d . . . O9S O 0.7183(15) 0.1323(12) 0.7269(10) 0.322(10) Uani 1 d . . . C17S C 0.778(2) 0.218(2) 0.7108(17) 0.49(2) Uani 1 d . . . C18S C 0.722(3) 0.296(2) 0.664(3) 0.44(2) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1A 0.02772(13) 0.03315(13) 0.03356(13) -0.00833(10) -0.00232(9) 0.00022(9) P1A 0.0309(8) 0.0345(9) 0.0494(10) -0.0095(7) -0.0007(7) 0.0026(7) P2A 0.0315(8) 0.0409(9) 0.0369(9) -0.0062(7) -0.0051(7) -0.0040(7) O1A 0.076(4) 0.046(3) 0.046(3) -0.008(2) -0.005(3) 0.021(3) O2A 0.041(2) 0.029(2) 0.039(2) -0.0129(18) -0.0041(19) 0.0019(18) O3A 0.045(3) 0.040(3) 0.048(3) -0.009(2) -0.008(2) -0.009(2) O4A 0.183(8) 0.197(9) 0.052(4) -0.013(4) -0.013(4) -0.155(7) N1A 0.030(3) 0.034(3) 0.032(3) -0.012(2) -0.002(2) -0.005(2) N2A 0.023(2) 0.043(3) 0.038(3) -0.016(2) 0.001(2) 0.000(2) C1A 0.045(4) 0.039(4) 0.075(5) -0.022(4) 0.011(4) 0.006(3) C2A 0.035(4) 0.052(5) 0.084(6) -0.017(4) 0.020(4) -0.002(3) C3A 0.036(4) 0.039(4) 0.055(4) -0.008(3) 0.012(3) -0.006(3) C4A 0.040(4) 0.046(4) 0.052(4) -0.026(3) -0.004(3) 0.008(3) C5A 0.053(5) 0.062(5) 0.064(5) -0.020(4) -0.001(4) -0.009(4) C6A 0.088(7) 0.099(8) 0.073(6) -0.042(6) -0.023(5) -0.006(6) C7A 0.070(6) 0.080(7) 0.111(8) -0.058(6) -0.016(6) -0.006(5) C8A 0.045(4) 0.058(5) 0.089(6) -0.036(5) -0.002(4) -0.001(4) C9A 0.040(4) 0.040(4) 0.056(4) -0.019(3) -0.003(3) 0.001(3) C10A 0.040(4) 0.037(4) 0.078(5) -0.009(4) -0.024(4) 0.002(3) C11A 0.065(6) 0.052(5) 0.125(8) -0.030(5) -0.044(6) 0.017(4) C12A 0.092(8) 0.050(6) 0.165(12) -0.022(7) -0.075(9) 0.022(5) C13A 0.116(10) 0.058(7) 0.148(12) 0.018(7) -0.080(9) -0.017(6) C14A 0.078(7) 0.094(8) 0.071(6) 0.019(5) -0.034(5) -0.023(6) C15A 0.054(5) 0.070(6) 0.064(5) 0.003(4) -0.013(4) -0.004(4) C16A 0.042(4) 0.081(6) 0.051(4) 0.010(4) -0.022(3) -0.015(4) C17A 0.063(6) 0.108(8) 0.065(5) 0.025(5) -0.033(5) -0.041(5) C18A 0.098(9) 0.267(19) 0.097(9) 0.062(10) -0.058(7) -0.114(11) C19A 0.186(16) 0.46(4) 0.105(11) 0.106(16) -0.102(11) -0.22(2) C20A 0.166(14) 0.37(3) 0.082(8) 0.078(12) -0.078(9) -0.183(16) C21A 0.072(6) 0.180(12) 0.064(6) 0.027(7) -0.032(5) -0.071(7) C22A 0.037(3) 0.037(3) 0.041(3) -0.013(3) -0.004(3) -0.010(3) C23A 0.076(6) 0.064(5) 0.046(4) -0.020(4) 0.001(4) -0.021(4) C24A 0.122(8) 0.058(6) 0.074(6) -0.041(5) 0.021(6) -0.027(5) C25A 0.084(6) 0.041(5) 0.080(6) -0.018(4) 0.021(5) -0.009(4) C26A 0.052(4) 0.044(4) 0.061(5) -0.009(4) -0.004(4) -0.005(3) C27A 0.039(4) 0.041(4) 0.048(4) -0.010(3) -0.003(3) -0.006(3) C28A 0.040(3) 0.034(3) 0.033(3) -0.008(3) -0.011(3) 0.001(3) C29A 0.040(4) 0.032(3) 0.039(3) -0.010(3) -0.007(3) -0.001(3) C30A 0.031(3) 0.037(3) 0.035(3) -0.009(3) -0.003(3) -0.005(3) C31A 0.035(3) 0.044(4) 0.034(3) -0.007(3) -0.011(3) 0.003(3) C32A 0.041(4) 0.041(4) 0.032(3) -0.009(3) -0.010(3) 0.003(3) C33A 0.036(3) 0.038(4) 0.041(4) -0.013(3) -0.008(3) 0.000(3) C34A 0.031(3) 0.028(3) 0.040(3) -0.012(3) -0.001(3) 0.004(2) C35A 0.040(4) 0.036(4) 0.051(4) -0.011(3) -0.011(3) -0.006(3) C36A 0.030(3) 0.045(4) 0.063(4) -0.015(3) -0.001(3) 0.002(3) C37A 0.035(4) 0.043(4) 0.055(4) -0.012(3) -0.003(3) 0.003(3) C38A 0.042(4) 0.056(5) 0.097(7) -0.032(5) 0.010(4) 0.002(4) C39A 0.072(6) 0.078(7) 0.125(9) -0.070(6) 0.020(6) 0.002(5) C40A 0.072(6) 0.079(7) 0.129(9) -0.069(6) 0.009(6) -0.006(5) C41A 0.053(5) 0.064(5) 0.094(6) -0.052(5) 0.006(4) -0.008(4) C42A 0.040(4) 0.041(4) 0.057(4) -0.023(3) -0.003(3) 0.001(3) C43A 0.028(3) 0.033(3) 0.043(3) -0.013(3) 0.000(3) 0.000(3) C44A 0.037(4) 0.037(4) 0.051(4) -0.020(3) -0.002(3) -0.005(3) C45A 0.042(4) 0.042(4) 0.044(4) -0.017(3) 0.001(3) -0.010(3) C46A 0.054(5) 0.049(5) 0.071(5) -0.007(4) -0.006(4) -0.017(4) C47A 0.080(7) 0.048(5) 0.087(6) -0.005(4) -0.018(5) -0.020(4) C48A 0.080(7) 0.065(6) 0.079(6) 0.003(5) 0.001(5) -0.042(5) C49A 0.056(5) 0.086(7) 0.067(5) -0.025(5) 0.009(4) -0.037(5) C50A 0.045(4) 0.051(4) 0.044(4) -0.020(3) 0.007(3) -0.015(3) C51A 0.029(3) 0.071(5) 0.068(5) -0.032(4) 0.005(3) -0.012(3) C52A 0.036(4) 0.058(5) 0.054(4) -0.012(4) -0.008(3) -0.003(3) C53A 0.035(3) 0.045(4) 0.047(4) -0.020(3) 0.002(3) -0.013(3) C54A 0.046(4) 0.071(5) 0.044(4) -0.016(4) -0.007(3) -0.024(4) C55A 0.033(3) 0.053(4) 0.039(3) -0.015(3) -0.004(3) -0.002(3) C56A 0.042(4) 0.058(5) 0.043(4) -0.019(3) -0.011(3) -0.001(3) C57A 0.035(3) 0.045(4) 0.041(4) -0.011(3) -0.004(3) 0.003(3) C58A 0.029(3) 0.045(4) 0.033(3) -0.015(3) 0.001(3) -0.002(3) C59A 0.035(3) 0.042(4) 0.035(3) -0.014(3) 0.004(3) -0.004(3) S1A 0.0441(10) 0.0721(14) 0.0559(11) -0.0155(10) -0.0098(9) -0.0160(9) F1A 0.070(3) 0.054(3) 0.152(5) -0.018(3) -0.016(3) -0.009(3) F2A 0.048(3) 0.100(5) 0.196(7) -0.029(4) -0.050(4) -0.001(3) F3A 0.113(5) 0.136(6) 0.109(5) -0.047(4) 0.056(4) -0.036(4) O5A 0.082(4) 0.081(4) 0.058(4) -0.019(3) 0.002(3) -0.006(3) O6A 0.099(5) 0.061(4) 0.144(7) -0.049(4) 0.003(4) -0.018(4) O7A 0.078(5) 0.189(8) 0.081(5) 0.001(5) -0.046(4) -0.051(5) C60A 0.041(4) 0.062(6) 0.091(7) -0.023(5) -0.003(4) -0.002(4) S2A 0.0631(12) 0.0532(11) 0.0474(10) -0.0191(9) -0.0137(9) -0.0003(9) F4A 0.119(6) 0.127(6) 0.328(12) -0.150(8) -0.053(7) -0.018(5) F5A 0.082(5) 0.244(11) 0.395(16) -0.203(11) -0.109(8) 0.045(6) F6A 0.350(16) 0.220(11) 0.104(6) -0.080(7) -0.096(8) -0.016(10) O8A 0.096(5) 0.055(4) 0.090(4) -0.029(3) -0.020(4) -0.003(3) O9A 0.055(4) 0.108(6) 0.224(9) -0.097(6) -0.023(5) 0.012(4) O10A 0.256(11) 0.095(6) 0.055(4) -0.002(4) 0.018(5) -0.037(7) C61A 0.085(8) 0.112(10) 0.151(12) -0.082(9) -0.033(8) 0.008(7) Pt1B 0.03211(13) 0.02831(13) 0.03245(13) -0.00937(9) -0.00527(9) -0.00103(9) P1B 0.0395(9) 0.0296(8) 0.0396(9) -0.0125(7) -0.0057(7) -0.0029(7) P2B 0.0364(9) 0.0314(8) 0.0382(9) -0.0099(7) -0.0084(7) 0.0008(7) O1B 0.087(4) 0.053(3) 0.045(3) -0.014(2) -0.004(3) -0.035(3) O2B 0.051(3) 0.036(2) 0.040(2) -0.0153(19) -0.009(2) -0.006(2) O3B 0.041(3) 0.049(3) 0.052(3) -0.011(2) -0.017(2) 0.000(2) O4B 0.076(4) 0.093(5) 0.070(4) -0.030(3) -0.024(3) 0.033(4) N1B 0.032(3) 0.035(3) 0.034(3) -0.012(2) -0.009(2) -0.002(2) N2B 0.033(3) 0.033(3) 0.041(3) -0.014(2) -0.008(2) 0.000(2) C1B 0.074(5) 0.032(3) 0.045(4) -0.018(3) -0.017(3) -0.001(3) C2B 0.062(5) 0.050(4) 0.052(4) -0.024(3) -0.026(4) 0.000(3) C3B 0.044(4) 0.041(4) 0.044(4) -0.013(3) -0.014(3) 0.002(3) C4B 0.047(4) 0.030(3) 0.048(4) -0.020(3) 0.003(3) -0.001(3) C5B 0.062(5) 0.047(4) 0.050(4) -0.020(3) -0.001(4) 0.002(4) C6B 0.071(6) 0.072(6) 0.072(6) -0.034(5) 0.020(5) 0.000(5) C7B 0.063(5) 0.056(5) 0.096(7) -0.035(5) 0.008(5) 0.010(4) C8B 0.058(5) 0.033(4) 0.084(6) -0.012(4) 0.002(4) 0.007(3) C9B 0.050(4) 0.038(4) 0.058(4) -0.009(3) 0.003(3) -0.004(3) C10B 0.039(4) 0.036(4) 0.049(4) -0.013(3) -0.002(3) -0.004(3) C11B 0.071(6) 0.067(5) 0.064(5) -0.014(4) -0.014(4) -0.028(4) C12B 0.095(8) 0.099(8) 0.097(8) 0.002(6) -0.022(6) -0.065(6) C13B 0.065(6) 0.067(6) 0.077(6) -0.002(5) 0.007(5) -0.028(5) C14B 0.058(5) 0.061(5) 0.050(4) -0.008(4) -0.002(4) -0.010(4) C15B 0.044(4) 0.046(4) 0.049(4) -0.016(3) 0.000(3) -0.006(3) C16B 0.038(3) 0.026(3) 0.047(4) -0.008(3) -0.013(3) 0.003(3) C17B 0.038(4) 0.042(4) 0.057(4) -0.001(3) -0.011(3) -0.004(3) C18B 0.027(3) 0.054(5) 0.075(5) -0.010(4) -0.011(3) 0.000(3) C19B 0.033(4) 0.068(5) 0.060(5) -0.012(4) 0.005(3) -0.004(3) C20B 0.046(4) 0.063(5) 0.048(4) -0.010(4) -0.003(3) 0.001(4) C21B 0.031(3) 0.054(4) 0.050(4) -0.014(3) -0.003(3) -0.002(3) C22B 0.045(4) 0.028(3) 0.036(3) -0.003(3) -0.010(3) 0.001(3) C23B 0.073(6) 0.045(4) 0.059(5) -0.018(4) 0.006(4) 0.001(4) C24B 0.097(7) 0.041(5) 0.085(6) -0.033(4) -0.012(5) 0.008(5) C25B 0.100(7) 0.028(4) 0.090(6) -0.018(4) -0.040(5) 0.003(4) C26B 0.095(7) 0.035(4) 0.059(5) 0.000(4) -0.015(4) -0.017(4) C27B 0.065(5) 0.040(4) 0.054(4) -0.013(3) -0.010(4) -0.005(3) C28B 0.046(4) 0.037(4) 0.038(3) -0.012(3) 0.001(3) -0.011(3) C29B 0.044(4) 0.038(4) 0.036(3) -0.015(3) 0.001(3) -0.009(3) C30B 0.036(3) 0.030(3) 0.037(3) -0.009(3) -0.013(3) -0.001(2) C31B 0.044(4) 0.054(4) 0.039(4) -0.016(3) 0.003(3) -0.022(3) C32B 0.044(4) 0.055(4) 0.037(4) -0.015(3) 0.002(3) -0.017(3) C33B 0.034(3) 0.037(4) 0.039(3) -0.009(3) -0.007(3) -0.004(3) C34B 0.039(3) 0.033(3) 0.038(3) -0.014(3) -0.006(3) -0.005(3) C35B 0.038(4) 0.043(4) 0.045(4) -0.016(3) -0.004(3) -0.003(3) C36B 0.046(4) 0.062(5) 0.044(4) -0.016(3) -0.005(3) -0.022(3) C37B 0.068(5) 0.044(4) 0.037(4) -0.015(3) 0.003(3) -0.023(4) C38B 0.090(6) 0.068(6) 0.052(5) -0.028(4) 0.012(4) -0.042(5) C39B 0.130(9) 0.058(5) 0.065(5) -0.042(5) 0.033(6) -0.039(6) C40B 0.106(8) 0.047(5) 0.084(7) -0.036(5) 0.024(6) -0.010(5) C41B 0.061(5) 0.057(5) 0.059(5) -0.021(4) 0.009(4) 0.000(4) C42B 0.048(4) 0.041(4) 0.045(4) -0.017(3) 0.003(3) -0.004(3) C43B 0.043(4) 0.036(3) 0.042(4) -0.011(3) -0.006(3) -0.003(3) C44B 0.030(3) 0.047(4) 0.049(4) -0.014(3) -0.007(3) 0.002(3) C45B 0.042(4) 0.050(4) 0.054(4) -0.009(3) -0.008(3) 0.008(3) C46B 0.056(5) 0.052(5) 0.072(5) -0.006(4) -0.013(4) 0.006(4) C47B 0.094(8) 0.069(6) 0.068(6) 0.016(5) -0.014(5) 0.000(5) C48B 0.096(8) 0.085(8) 0.081(7) 0.004(6) -0.041(6) 0.012(6) C49B 0.078(6) 0.067(6) 0.080(6) -0.008(5) -0.033(5) 0.009(5) C50B 0.046(4) 0.061(5) 0.064(5) -0.011(4) -0.020(4) 0.012(4) C51B 0.053(5) 0.068(6) 0.082(6) -0.009(5) -0.029(4) -0.001(4) C52B 0.046(4) 0.070(5) 0.070(5) -0.006(4) -0.020(4) -0.016(4) C53B 0.043(4) 0.045(4) 0.054(4) -0.010(3) -0.016(3) -0.002(3) C54B 0.043(4) 0.052(4) 0.055(4) -0.016(4) -0.011(3) 0.006(3) C55B 0.037(3) 0.033(3) 0.051(4) -0.010(3) -0.008(3) -0.003(3) C56B 0.036(4) 0.044(4) 0.047(4) -0.011(3) 0.003(3) 0.001(3) C57B 0.040(4) 0.043(4) 0.043(4) -0.014(3) -0.003(3) -0.004(3) C58B 0.038(3) 0.035(3) 0.039(3) -0.014(3) -0.005(3) 0.000(3) C59B 0.043(4) 0.043(4) 0.037(3) -0.011(3) -0.008(3) -0.004(3) S1B 0.0454(10) 0.0647(13) 0.0485(10) -0.0139(9) 0.0043(8) -0.0048(9) F1B 0.086(4) 0.117(6) 0.149(6) -0.009(5) -0.062(4) 0.008(4) F2B 0.104(5) 0.185(7) 0.144(6) -0.040(5) -0.012(4) -0.094(5) F3B 0.217(9) 0.228(10) 0.091(5) -0.090(6) -0.011(5) -0.092(7) O5B 0.040(3) 0.078(4) 0.066(4) 0.001(3) 0.009(3) -0.003(3) O6B 0.066(4) 0.112(5) 0.069(4) -0.045(4) 0.008(3) -0.014(4) O7B 0.125(6) 0.058(4) 0.117(6) 0.007(4) 0.003(5) 0.017(4) C60B 0.078(7) 0.104(9) 0.078(7) -0.029(6) -0.004(5) -0.035(6) S2B 0.0787(15) 0.0633(14) 0.0488(11) -0.0153(10) 0.0076(10) -0.0089(11) F4B 0.145(6) 0.120(5) 0.070(4) -0.024(4) -0.037(4) 0.018(4) F5B 0.186(8) 0.131(6) 0.139(6) -0.087(5) -0.033(5) 0.070(6) F6B 0.122(6) 0.227(10) 0.121(6) -0.039(6) 0.051(5) -0.088(7) O8B 0.132(7) 0.156(8) 0.074(5) 0.004(5) -0.036(5) 0.003(6) O9B 0.287(13) 0.099(6) 0.096(6) -0.057(5) 0.041(7) -0.004(7) O10B 0.100(6) 0.182(10) 0.159(8) -0.026(7) 0.039(6) -0.076(7) C61B 0.086(7) 0.059(6) 0.079(6) -0.024(5) -0.004(5) 0.021(5) O1S 0.072(4) 0.073(4) 0.076(4) -0.020(3) -0.014(3) 0.004(3) C1S 0.067(6) 0.069(6) 0.084(6) -0.025(5) -0.010(5) -0.013(5) C2S 0.078(7) 0.074(6) 0.076(6) -0.006(5) -0.007(5) -0.012(5) O2S 0.156(12) 0.254(19) 0.160(12) -0.083(12) -0.028(10) -0.080(14) C3S 0.19(2) 0.24(3) 0.22(2) -0.17(2) -0.095(19) 0.013(19) C4S 0.151(17) 0.24(2) 0.091(11) -0.098(14) 0.043(11) -0.093(16) O3S 0.070(11) 0.078(12) 0.064(11) -0.013(9) -0.004(8) -0.023(9) C5S 0.065(17) 0.11(2) 0.086(19) -0.041(17) -0.020(15) -0.012(16) C6S 0.066(19) 0.12(3) 0.12(3) -0.01(2) -0.017(18) -0.016(17) O4S 0.25(2) 0.30(3) 0.122(14) -0.048(17) -0.037(15) -0.15(2) C7S 0.12(2) 0.45(7) 0.14(3) 0.02(3) -0.037(19) -0.06(3) C8S 0.098(16) 0.27(3) 0.135(19) -0.11(2) 0.004(13) -0.035(18) O5S 0.97(8) 0.27(3) 0.43(4) 0.03(3) -0.37(5) -0.27(4) C9S 0.29(4) 0.110(18) 0.62(7) -0.04(3) 0.19(4) -0.08(2) C10S 0.28(3) 0.33(4) 0.41(4) -0.07(3) -0.18(3) -0.14(3) O6S 0.27(2) 0.34(3) 0.27(2) -0.126(19) -0.072(18) -0.05(2) C11S 0.57(10) 0.89(14) 0.28(6) 0.33(8) -0.20(6) 0.03(9) C12S 0.45(5) 0.56(7) 0.21(3) -0.10(4) -0.03(3) -0.24(5) O7S 0.195(16) 0.28(2) 0.37(3) -0.045(19) 0.055(16) 0.043(15) C13S 0.23(3) 0.34(4) 0.24(3) -0.19(3) -0.12(2) 0.08(3) C14S 0.28(4) 0.16(2) 0.61(8) -0.13(3) -0.16(4) 0.04(2) O8S 0.60(6) 0.52(4) 0.51(5) 0.18(4) -0.35(4) -0.32(4) C15S 0.18(3) 0.36(5) 0.44(5) -0.18(4) -0.11(3) -0.07(3) C16S 0.133(16) 0.32(3) 0.32(3) -0.18(3) 0.054(19) -0.037(19) O9S 0.34(3) 0.32(3) 0.24(2) -0.027(18) -0.124(19) 0.06(2) C17S 0.74(4) 0.07(4) 0.57(4) -0.12(4) 0.16(3) -0.03(4) C18S 0.43(5) 0.23(4) 0.72(7) -0.22(5) 0.00(5) -0.11(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1A N1A 2.087(5) . ? Pt1A N2A 2.094(5) 2_656 ? Pt1A P1A 2.2589(18) . ? Pt1A P2A 2.2592(19) . ? P1A C1A 1.810(7) . ? P1A C4A 1.821(7) . ? P1A C10A 1.827(7) . ? P2A C16A 1.805(7) . ? P2A C22A 1.813(7) . ? P2A C3A 1.817(7) . ? O1A C33A 1.191(7) . ? O2A C33A 1.355(7) . ? O2A C34A 1.404(7) . ? O3A C54A 1.320(8) . ? O3A C53A 1.404(8) . ? O4A C54A 1.174(9) . ? N1A C32A 1.347(7) . ? N1A C28A 1.352(7) . ? N2A C57A 1.345(8) . ? N2A C58A 1.353(7) . ? N2A Pt1A 2.094(5) 2_656 ? C1A C2A 1.534(11) . ? C2A C3A 1.519(9) . ? C4A C9A 1.398(9) . ? C4A C5A 1.401(10) . ? C5A C6A 1.361(12) . ? C6A C7A 1.392(13) . ? C7A C8A 1.346(12) . ? C8A C9A 1.382(10) . ? C10A C15A 1.368(11) . ? C10A C11A 1.410(11) . ? C11A C12A 1.401(13) . ? C12A C13A 1.357(16) . ? C13A C14A 1.370(16) . ? C14A C15A 1.381(11) . ? C16A C21A 1.384(11) . ? C16A C17A 1.383(11) . ? C17A C18A 1.361(13) . ? C18A C19A 1.385(19) . ? C19A C20A 1.409(18) . ? C20A C21A 1.379(14) . ? C22A C23A 1.389(10) . ? C22A C27A 1.390(9) . ? C23A C24A 1.382(11) . ? C24A C25A 1.386(13) . ? C25A C26A 1.353(11) . ? C26A C27A 1.381(9) . ? C28A C29A 1.365(8) . ? C29A C30A 1.392(8) . ? C30A C31A 1.371(8) . ? C30A C33A 1.495(8) . ? C31A C32A 1.390(9) . ? C34A C43A 1.360(9) . ? C34A C35A 1.405(8) . ? C35A C36A 1.356(9) . ? C36A C37A 1.415(10) . ? C37A C38A 1.407(10) . ? C37A C42A 1.433(9) . ? C38A C39A 1.364(13) . ? C39A C40A 1.391(13) . ? C40A C41A 1.370(11) . ? C41A C42A 1.417(10) . ? C42A C43A 1.434(9) . ? C43A C44A 1.497(8) . ? C44A C53A 1.359(9) . ? C44A C45A 1.435(9) . ? C45A C46A 1.408(10) . ? C45A C50A 1.423(9) . ? C46A C47A 1.364(11) . ? C47A C48A 1.397(12) . ? C48A C49A 1.345(12) . ? C49A C50A 1.418(10) . ? C50A C51A 1.415(10) . ? C51A C52A 1.364(10) . ? C52A C53A 1.409(9) . ? C54A C55A 1.497(10) . ? C55A C59A 1.382(9) . ? C55A C56A 1.389(9) . ? C56A C57A 1.365(10) . ? C58A C59A 1.350(9) . ? S1A O7A 1.426(6) . ? S1A O5A 1.428(6) . ? S1A O6A 1.455(7) . ? S1A C60A 1.793(9) . ? F1A C60A 1.336(10) . ? F2A C60A 1.337(10) . ? F3A C60A 1.279(10) . ? S2A O10A 1.394(7) . ? S2A O9A 1.418(7) . ? S2A O8A 1.440(6) . ? S2A C61A 1.770(12) . ? F4A C61A 1.312(14) . ? F5A C61A 1.303(13) . ? F6A C61A 1.299(15) . ? Pt1B N1B 2.090(5) . ? Pt1B N2B 2.118(5) 2_565 ? Pt1B P1B 2.2595(17) . ? Pt1B P2B 2.2609(17) . ? P1B C10B 1.815(7) . ? P1B C1B 1.818(7) . ? P1B C4B 1.820(6) . ? P2B C3B 1.799(7) . ? P2B C16B 1.810(7) . ? P2B C22B 1.817(6) . ? O1B C33B 1.191(7) . ? O2B C33B 1.347(7) . ? O2B C34B 1.405(7) . ? O3B C54B 1.339(8) . ? O3B C53B 1.403(8) . ? O4B C54B 1.194(9) . ? N1B C32B 1.321(8) . ? N1B C28B 1.350(8) . ? N2B C58B 1.327(7) . ? N2B C57B 1.352(8) . ? N2B Pt1B 2.118(5) 2_565 ? C1B C2B 1.537(9) . ? C2B C3B 1.543(9) . ? C4B C5B 1.383(9) . ? C4B C9B 1.397(9) . ? C5B C6B 1.387(11) . ? C6B C7B 1.375(12) . ? C7B C8B 1.368(11) . ? C8B C9B 1.382(10) . ? C10B C11B 1.373(10) . ? C10B C15B 1.389(9) . ? C11B C12B 1.387(12) . ? C12B C13B 1.365(13) . ? C13B C14B 1.363(12) . ? C14B C15B 1.377(10) . ? C16B C21B 1.384(9) . ? C16B C17B 1.394(9) . ? C17B C18B 1.374(10) . ? C18B C19B 1.388(10) . ? C19B C20B 1.375(10) . ? C20B C21B 1.382(9) . ? C22B C23B 1.377(9) . ? C22B C27B 1.386(9) . ? C23B C24B 1.380(11) . ? C24B C25B 1.368(12) . ? C25B C26B 1.373(12) . ? C26B C27B 1.387(10) . ? C28B C29B 1.377(9) . ? C29B C30B 1.385(8) . ? C30B C31B 1.383(8) . ? C30B C33B 1.488(9) . ? C31B C32B 1.359(9) . ? C34B C43B 1.370(8) . ? C34B C35B 1.400(9) . ? C35B C36B 1.359(9) . ? C36B C37B 1.422(10) . ? C37B C38B 1.408(10) . ? C37B C42B 1.420(10) . ? C38B C39B 1.345(12) . ? C39B C40B 1.394(14) . ? C40B C41B 1.351(12) . ? C41B C42B 1.436(10) . ? C42B C43B 1.435(9) . ? C43B C44B 1.483(9) . ? C44B C53B 1.349(10) . ? C44B C45B 1.445(9) . ? C45B C46B 1.419(11) . ? C45B C50B 1.427(11) . ? C46B C47B 1.362(11) . ? C47B C48B 1.410(14) . ? C48B C49B 1.349(14) . ? C49B C50B 1.425(10) . ? C50B C51B 1.401(11) . ? C51B C52B 1.358(10) . ? C52B C53B 1.416(10) . ? C54B C55B 1.501(9) . ? C55B C56B 1.382(9) . ? C55B C59B 1.383(9) . ? C56B C57B 1.377(9) . ? C58B C59B 1.392(8) . ? S1B O6B 1.407(6) . ? S1B O5B 1.417(5) . ? S1B O7B 1.433(7) . ? S1B C60B 1.795(11) . ? F1B C60B 1.366(12) . ? F2B C60B 1.310(11) . ? F3B C60B 1.284(12) . ? S2B O8B 1.396(8) . ? S2B O9B 1.401(8) . ? S2B O10B 1.408(9) . ? S2B C61B 1.769(10) . ? F4B C61B 1.324(11) . ? F5B C61B 1.284(10) . ? F6B C61B 1.294(13) . ? O1S C1S 1.432(10) . ? C1S C2S 1.471(12) . ? O2S C3S 1.337(19) . ? C3S C4S 1.40(2) . ? O3S C5S 1.40(3) . ? C5S C6S 1.46(4) . ? O4S C7S 1.33(3) . ? C7S C8S 1.30(4) . ? O5S C9S 1.58(4) . ? C9S C10S 1.56(3) . ? O6S C11S 1.26(4) . ? C11S C12S 1.32(5) . ? O7S C13S 1.59(3) . ? O7S C14S 1.75(4) . ? C13S C14S 1.32(4) . ? O8S C15S 1.39(3) . ? O8S C16S 1.68(4) . ? C15S C16S 1.78(4) . ? C17S C18S 1.81(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 N1A Pt1A N2A 85.98(19) . 2_656 ? N1A Pt1A P1A 176.53(14) . . ? N2A Pt1A P1A 90.71(14) 2_656 . ? N1A Pt1A P2A 91.53(14) . . ? N2A Pt1A P2A 177.32(14) 2_656 . ? P1A Pt1A P2A 91.76(7) . . ? C1A P1A C4A 104.2(3) . . ? C1A P1A C10A 109.6(4) . . ? C4A P1A C10A 102.4(3) . . ? C1A P1A Pt1A 114.8(2) . . ? C4A P1A Pt1A 112.0(2) . . ? C10A P1A Pt1A 112.9(3) . . ? C16A P2A C22A 104.6(4) . . ? C16A P2A C3A 106.3(4) . . ? C22A P2A C3A 106.2(3) . . ? C16A P2A Pt1A 114.2(3) . . ? C22A P2A Pt1A 111.7(2) . . ? C3A P2A Pt1A 113.3(3) . . ? C33A O2A C34A 118.0(4) . . ? C54A O3A C53A 124.0(5) . . ? C32A N1A C28A 119.1(5) . . ? C32A N1A Pt1A 122.4(4) . . ? C28A N1A Pt1A 118.5(4) . . ? C57A N2A C58A 117.7(5) . . ? C57A N2A Pt1A 123.6(4) . 2_656 ? C58A N2A Pt1A 118.3(4) . 2_656 ? C2A C1A P1A 115.1(6) . . ? C3A C2A C1A 114.4(6) . . ? C2A C3A P2A 113.1(5) . . ? C9A C4A C5A 118.1(7) . . ? C9A C4A P1A 120.9(5) . . ? C5A C4A P1A 121.1(6) . . ? C6A C5A C4A 120.7(8) . . ? C5A C6A C7A 120.6(9) . . ? C8A C7A C6A 119.2(9) . . ? C7A C8A C9A 121.9(9) . . ? C8A C9A C4A 119.6(7) . . ? C15A C10A C11A 120.4(8) . . ? C15A C10A P1A 120.5(6) . . ? C11A C10A P1A 118.5(7) . . ? C12A C11A C10A 117.3(10) . . ? C13A C12A C11A 121.5(10) . . ? C12A C13A C14A 120.2(10) . . ? C13A C14A C15A 120.2(11) . . ? C10A C15A C14A 120.3(9) . . ? C21A C16A C17A 119.0(7) . . ? C21A C16A P2A 119.7(6) . . ? C17A C16A P2A 120.8(6) . . ? C18A C17A C16A 120.9(9) . . ? C17A C18A C19A 120.2(10) . . ? C18A C19A C20A 120.1(11) . . ? C21A C20A C19A 118.0(12) . . ? C20A C21A C16A 121.5(9) . . ? C23A C22A C27A 119.0(7) . . ? C23A C22A P2A 120.6(5) . . ? C27A C22A P2A 120.2(5) . . ? C24A C23A C22A 120.2(8) . . ? C23A C24A C25A 119.6(8) . . ? C26A C25A C24A 120.6(8) . . ? C25A C26A C27A 120.4(8) . . ? C26A C27A C22A 120.1(7) . . ? N1A C28A C29A 122.2(5) . . ? C28A C29A C30A 118.8(6) . . ? C31A C30A C29A 119.5(6) . . ? C31A C30A C33A 119.5(5) . . ? C29A C30A C33A 121.0(6) . . ? C30A C31A C32A 119.1(5) . . ? N1A C32A C31A 121.3(6) . . ? O1A C33A O2A 124.4(6) . . ? O1A C33A C30A 125.6(6) . . ? O2A C33A C30A 109.9(5) . . ? C43A C34A C35A 124.2(6) . . ? C43A C34A O2A 118.9(5) . . ? C35A C34A O2A 116.6(6) . . ? C36A C35A C34A 118.5(6) . . ? C35A C36A C37A 121.6(6) . . ? C38A C37A C36A 121.3(7) . . ? C38A C37A C42A 120.2(7) . . ? C36A C37A C42A 118.5(6) . . ? C39A C38A C37A 119.9(8) . . ? C38A C39A C40A 120.7(8) . . ? C41A C40A C39A 121.2(9) . . ? C40A C41A C42A 120.4(8) . . ? C41A C42A C37A 117.7(6) . . ? C41A C42A C43A 122.6(6) . . ? C37A C42A C43A 119.7(6) . . ? C34A C43A C42A 117.3(6) . . ? C34A C43A C44A 121.2(5) . . ? C42A C43A C44A 121.5(6) . . ? C53A C44A C45A 118.0(6) . . ? C53A C44A C43A 120.2(6) . . ? C45A C44A C43A 121.8(6) . . ? C46A C45A C50A 118.7(6) . . ? C46A C45A C44A 122.1(6) . . ? C50A C45A C44A 119.1(6) . . ? C47A C46A C45A 119.6(8) . . ? C46A C47A C48A 121.9(8) . . ? C49A C48A C47A 119.9(8) . . ? C48A C49A C50A 120.7(8) . . ? C51A C50A C49A 121.5(7) . . ? C51A C50A C45A 119.4(6) . . ? C49A C50A C45A 119.1(7) . . ? C52A C51A C50A 121.2(6) . . ? C51A C52A C53A 118.3(7) . . ? C44A C53A O3A 117.2(6) . . ? C44A C53A C52A 123.9(6) . . ? O3A C53A C52A 118.4(6) . . ? O4A C54A O3A 125.0(7) . . ? O4A C54A C55A 125.4(7) . . ? O3A C54A C55A 109.6(6) . . ? C59A C55A C56A 118.0(6) . . ? C59A C55A C54A 121.6(6) . . ? C56A C55A C54A 120.3(6) . . ? C57A C56A C55A 119.3(6) . . ? N2A C57A C56A 122.4(6) . . ? C59A C58A N2A 122.6(6) . . ? C58A C59A C55A 119.8(6) . . ? O7A S1A O5A 113.0(5) . . ? O7A S1A O6A 119.5(5) . . ? O5A S1A O6A 113.5(4) . . ? O7A S1A C60A 101.8(4) . . ? O5A S1A C60A 103.1(4) . . ? O6A S1A C60A 103.1(4) . . ? F3A C60A F1A 108.2(8) . . ? F3A C60A F2A 106.9(8) . . ? F1A C60A F2A 105.5(8) . . ? F3A C60A S1A 114.2(7) . . ? F1A C60A S1A 112.0(6) . . ? F2A C60A S1A 109.7(6) . . ? O10A S2A O9A 115.1(6) . . ? O10A S2A O8A 111.5(5) . . ? O9A S2A O8A 115.9(5) . . ? O10A S2A C61A 104.9(7) . . ? O9A S2A C61A 103.7(5) . . ? O8A S2A C61A 104.1(5) . . ? F6A C61A F5A 107.6(13) . . ? F6A C61A F4A 106.2(11) . . ? F5A C61A F4A 109.5(12) . . ? F6A C61A S2A 111.0(10) . . ? F5A C61A S2A 110.6(9) . . ? F4A C61A S2A 111.7(10) . . ? N1B Pt1B N2B 84.30(19) . 2_565 ? N1B Pt1B P1B 176.88(13) . . ? N2B Pt1B P1B 93.13(14) 2_565 . ? N1B Pt1B P2B 92.71(14) . . ? N2B Pt1B P2B 175.67(14) 2_565 . ? P1B Pt1B P2B 89.76(6) . . ? C10B P1B C1B 108.4(3) . . ? C10B P1B C4B 104.0(3) . . ? C1B P1B C4B 104.0(3) . . ? C10B P1B Pt1B 111.8(2) . . ? C1B P1B Pt1B 114.7(2) . . ? C4B P1B Pt1B 113.1(2) . . ? C3B P2B C16B 107.3(3) . . ? C3B P2B C22B 105.0(3) . . ? C16B P2B C22B 105.6(3) . . ? C3B P2B Pt1B 113.6(2) . . ? C16B P2B Pt1B 112.73(19) . . ? C22B P2B Pt1B 111.9(2) . . ? C33B O2B C34B 117.2(5) . . ? C54B O3B C53B 119.4(5) . . ? C32B N1B C28B 118.0(6) . . ? C32B N1B Pt1B 123.4(4) . . ? C28B N1B Pt1B 118.5(4) . . ? C58B N2B C57B 120.0(5) . . ? C58B N2B Pt1B 115.0(4) . 2_565 ? C57B N2B Pt1B 124.8(4) . 2_565 ? C2B C1B P1B 116.0(5) . . ? C1B C2B C3B 113.9(6) . . ? C2B C3B P2B 114.0(4) . . ? C5B C4B C9B 118.7(6) . . ? C5B C4B P1B 120.9(5) . . ? C9B C4B P1B 120.2(5) . . ? C6B C5B C4B 120.6(7) . . ? C7B C6B C5B 119.6(8) . . ? C8B C7B C6B 120.9(8) . . ? C7B C8B C9B 119.7(8) . . ? C8B C9B C4B 120.5(7) . . ? C11B C10B C15B 118.1(7) . . ? C11B C10B P1B 122.1(6) . . ? C15B C10B P1B 119.5(5) . . ? C10B C11B C12B 120.2(8) . . ? C13B C12B C11B 120.3(9) . . ? C14B C13B C12B 120.7(8) . . ? C13B C14B C15B 119.0(8) . . ? C14B C15B C10B 121.7(7) . . ? C21B C16B C17B 118.6(6) . . ? C21B C16B P2B 120.2(5) . . ? C17B C16B P2B 121.1(5) . . ? C18B C17B C16B 120.3(7) . . ? C17B C18B C19B 120.6(7) . . ? C20B C19B C18B 119.4(7) . . ? C19B C20B C21B 120.2(7) . . ? C20B C21B C16B 120.9(6) . . ? C23B C22B C27B 119.7(7) . . ? C23B C22B P2B 120.7(5) . . ? C27B C22B P2B 119.5(5) . . ? C22B C23B C24B 119.6(8) . . ? C25B C24B C23B 121.4(8) . . ? C24B C25B C26B 119.0(7) . . ? C25B C26B C27B 120.7(8) . . ? C26B C27B C22B 119.6(7) . . ? N1B C28B C29B 122.4(6) . . ? C28B C29B C30B 118.4(6) . . ? C31B C30B C29B 118.7(6) . . ? C31B C30B C33B 120.0(6) . . ? C29B C30B C33B 121.2(6) . . ? C32B C31B C30B 119.0(6) . . ? N1B C32B C31B 123.5(6) . . ? O1B C33B O2B 124.0(6) . . ? O1B C33B C30B 124.9(6) . . ? O2B C33B C30B 111.1(5) . . ? C43B C34B C35B 124.5(6) . . ? C43B C34B O2B 117.5(5) . . ? C35B C34B O2B 117.9(5) . . ? C36B C35B C34B 118.7(6) . . ? C35B C36B C37B 120.8(6) . . ? C38B C37B C42B 118.4(7) . . ? C38B C37B C36B 122.3(7) . . ? C42B C37B C36B 119.3(6) . . ? C39B C38B C37B 121.6(9) . . ? C38B C39B C40B 120.8(8) . . ? C41B C40B C39B 120.4(8) . . ? C40B C41B C42B 120.7(9) . . ? C37B C42B C41B 118.1(7) . . ? C37B C42B C43B 119.9(6) . . ? C41B C42B C43B 122.0(7) . . ? C34B C43B C42B 116.7(6) . . ? C34B C43B C44B 121.0(6) . . ? C42B C43B C44B 122.2(6) . . ? C53B C44B C45B 118.4(6) . . ? C53B C44B C43B 120.7(6) . . ? C45B C44B C43B 120.8(6) . . ? C46B C45B C50B 119.0(7) . . ? C46B C45B C44B 123.0(7) . . ? C50B C45B C44B 118.0(7) . . ? C47B C46B C45B 120.3(9) . . ? C46B C47B C48B 121.2(9) . . ? C49B C48B C47B 119.6(8) . . ? C48B C49B C50B 121.8(9) . . ? C51B C50B C49B 121.5(8) . . ? C51B C50B C45B 120.5(7) . . ? C49B C50B C45B 118.0(8) . . ? C52B C51B C50B 120.7(8) . . ? C51B C52B C53B 118.8(8) . . ? C44B C53B O3B 118.9(6) . . ? C44B C53B C52B 123.5(6) . . ? O3B C53B C52B 117.0(6) . . ? O4B C54B O3B 125.3(7) . . ? O4B C54B C55B 124.7(7) . . ? O3B C54B C55B 109.8(6) . . ? C56B C55B C59B 119.1(6) . . ? C56B C55B C54B 121.1(6) . . ? C59B C55B C54B 119.7(6) . . ? C57B C56B C55B 120.0(6) . . ? N2B C57B C56B 120.4(6) . . ? N2B C58B C59B 122.0(6) . . ? C55B C59B C58B 118.2(6) . . ? O6B S1B O5B 115.7(4) . . ? O6B S1B O7B 112.4(4) . . ? O5B S1B O7B 116.1(4) . . ? O6B S1B C60B 103.3(5) . . ? O5B S1B C60B 104.4(4) . . ? O7B S1B C60B 102.6(6) . . ? F3B C60B F2B 108.7(10) . . ? F3B C60B F1B 105.4(10) . . ? F2B C60B F1B 107.8(10) . . ? F3B C60B S1B 113.9(8) . . ? F2B C60B S1B 111.9(8) . . ? F1B C60B S1B 108.7(7) . . ? O8B S2B O9B 117.7(7) . . ? O8B S2B O10B 114.9(6) . . ? O9B S2B O10B 110.6(7) . . ? O8B S2B C61B 104.6(5) . . ? O9B S2B C61B 102.7(5) . . ? O10B S2B C61B 104.5(6) . . ? F5B C61B F6B 107.0(9) . . ? F5B C61B F4B 104.7(9) . . ? F6B C61B F4B 105.9(9) . . ? F5B C61B S2B 114.0(7) . . ? F6B C61B S2B 112.2(8) . . ? F4B C61B S2B 112.5(7) . . ? O1S C1S C2S 111.0(8) . . ? O2S C3S C4S 115.0(17) . . ? O3S C5S C6S 109(2) . . ? C8S C7S O4S 121(4) . . ? C10S C9S O5S 133(4) . . ? O6S C11S C12S 125(6) . . ? C13S O7S C14S 46.0(17) . . ? C14S C13S O7S 74(3) . . ? C13S C14S O7S 60.3(17) . . ? C15S O8S C16S 70(2) . . ? O8S C15S C16S 63(2) . . ? O8S C16S C15S 47.3(12) . . ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 26.46 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 1.565 _refine_diff_density_min -1.405 _refine_diff_density_rms 0.121