Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'John Gladysz' _publ_contact_author_address ; Institut fur Organische Chemie I Friedrich Alexander University Erlangen-Nurnberg Henkestrasse 42 Erlangen D-91054 GERMANY ; _publ_contact_author_email JOHN.GLADYSZ@ORGANIK.UNI-ERLANGEN.DE _publ_section_title ; Wire-Like PtC =CC =CC =CC =CPt Moieties Surrounded by Double-Helical "Insulation": New Motifs Featuring P(CH2)20P and P(CH2)4O(CH2)2O(CH2)4P Linkages ; loop_ _publ_author_name 'John Gladysz' 'L.de Quadras' 'Frank Hampel' data_ldq09 _database_code_depnum_ccdc_archive 'CCDC 295839' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C108 H120 F10 P4 Pt2' _chemical_formula_weight 2122.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.4000(2) _cell_length_b 14.3770(3) _cell_length_c 15.1140(3) _cell_angle_alpha 83.9680(10) _cell_angle_beta 80.3580(10) _cell_angle_gamma 80.1280(10) _cell_volume 2398.55(8) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 10456 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.469 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1074 _exptl_absorpt_coefficient_mu 3.047 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5809 _exptl_absorpt_correction_T_max 0.7504 _exptl_absorpt_process_details Scalepack _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20633 _diffrn_reflns_av_R_equivalents 0.0250 _diffrn_reflns_av_sigmaI/netI 0.0411 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 27.52 _reflns_number_total 10992 _reflns_number_gt 9513 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL NT' _computing_publication_material 'SHELXTL NT' _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^)+(0.0428P)^2^+0.3971P] 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 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10992 _refine_ls_number_parameters 559 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_ref 0.0748 _refine_ls_wR_factor_gt 0.0712 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.020 _refine_ls_shift/su_mean 0.002 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 0.190328(10) -0.213633(8) 0.141151(7) 0.02852(5) Uani 1 1 d . . . P1 P 0.00288(7) -0.21783(6) 0.10371(5) 0.03012(16) Uani 1 1 d . . . C1 C 0.1203(3) -0.1695(2) 0.2610(2) 0.0330(7) Uani 1 1 d . . . P2 P 0.37920(7) -0.22260(6) 0.18163(5) 0.03090(17) Uani 1 1 d . . . C2 C 0.0843(3) -0.1292(2) 0.3297(2) 0.0369(7) Uani 1 1 d . . . C3 C 0.0478(3) -0.0775(3) 0.4031(2) 0.0416(8) Uani 1 1 d . . . C4 C 0.0167(3) -0.0279(3) 0.4653(2) 0.0445(8) Uani 1 1 d . . . C11 C 0.2697(3) -0.2451(2) 0.0134(2) 0.0330(7) Uani 1 1 d . . . F12 F 0.2792(2) -0.41141(15) 0.03817(16) 0.0624(7) Uani 1 1 d . . . C12 C 0.3037(3) -0.3340(3) -0.0176(2) 0.0433(8) Uani 1 1 d . . . F13 F 0.3995(2) -0.4408(2) -0.12629(19) 0.0830(9) Uani 1 1 d . . . C13 C 0.3656(3) -0.3512(3) -0.1028(3) 0.0542(11) Uani 1 1 d . . . F14 F 0.4575(3) -0.2921(2) -0.24336(16) 0.0887(9) Uani 1 1 d . . . C14 C 0.3950(4) -0.2762(3) -0.1608(2) 0.0563(11) Uani 1 1 d . . . F15 F 0.3967(3) -0.1125(2) -0.18943(17) 0.0816(8) Uani 1 1 d . . . C15 C 0.3644(3) -0.1866(3) -0.1339(2) 0.0515(9) Uani 1 1 d . . . F16 F 0.2757(2) -0.08233(15) -0.02651(15) 0.0548(5) Uani 1 1 d . . . C16 C 0.3016(3) -0.1727(3) -0.0493(2) 0.0413(8) Uani 1 1 d . . . C21 C -0.1276(3) -0.1424(2) 0.1615(2) 0.0396(7) Uani 1 1 d . . . H21A H -0.1030 -0.0815 0.1698 0.047 Uiso 1 1 calc R . . H21B H -0.1907 -0.1286 0.1222 0.047 Uiso 1 1 calc R . . C22 C -0.1826(3) -0.1841(3) 0.2532(2) 0.0474(9) Uani 1 1 d . . . H22A H -0.1188 -0.2031 0.2916 0.057 Uiso 1 1 calc R . . H22B H -0.2155 -0.2415 0.2451 0.057 Uiso 1 1 calc R . . C23 C -0.2837(3) -0.1127(3) 0.3007(3) 0.0515(9) Uani 1 1 d . . . H23A H -0.3413 -0.0875 0.2585 0.062 Uiso 1 1 calc R . . H23B H -0.3276 -0.1465 0.3528 0.062 Uiso 1 1 calc R . . C24 C -0.2407(4) -0.0308(3) 0.3331(3) 0.0615(11) Uani 1 1 d . . . H24A H -0.2023 0.0057 0.2802 0.074 Uiso 1 1 calc R . . H24B H -0.1779 -0.0564 0.3711 0.074 Uiso 1 1 calc R . . C25 C -0.3377(4) 0.0368(3) 0.3867(3) 0.0574(10) Uani 1 1 d . . . H25A H -0.3718 0.0024 0.4428 0.069 Uiso 1 1 calc R . . H25B H -0.4036 0.0599 0.3509 0.069 Uiso 1 1 calc R . . C26 C -0.2872(4) 0.1214(4) 0.4106(3) 0.0682(12) Uani 1 1 d . . . H26A H -0.2230 0.0975 0.4477 0.082 Uiso 1 1 calc R . . H26B H -0.2496 0.1531 0.3542 0.082 Uiso 1 1 calc R . . C27 C -0.3783(4) 0.1938(3) 0.4605(3) 0.0659(12) Uani 1 1 d . . . H27A H -0.4358 0.2250 0.4201 0.079 Uiso 1 1 calc R . . H27B H -0.4244 0.1609 0.5123 0.079 Uiso 1 1 calc R . . C28 C -0.3233(5) 0.2684(4) 0.4946(3) 0.0760(14) Uani 1 1 d . . . H28A H -0.2726 0.2370 0.5397 0.091 Uiso 1 1 calc R . . H28B H -0.3893 0.3126 0.5264 0.091 Uiso 1 1 calc R . . C29 C -0.2470(5) 0.3263(3) 0.4250(3) 0.0719(13) Uani 1 1 d . . . H29A H -0.1736 0.2843 0.3997 0.086 Uiso 1 1 calc R . . H29B H -0.2930 0.3510 0.3751 0.086 Uiso 1 1 calc R . . C30 C -0.2100(5) 0.4089(3) 0.4626(3) 0.0712(13) Uani 1 1 d . . . H30A H -0.2821 0.4447 0.4971 0.085 Uiso 1 1 calc R . . H30B H -0.1792 0.4521 0.4118 0.085 Uiso 1 1 calc R . . C31 C -0.1137(4) 0.3790(3) 0.5236(3) 0.0694(12) Uani 1 1 d . . . H31A H -0.1167 0.4300 0.5634 0.083 Uiso 1 1 calc R . . H31B H -0.1320 0.3217 0.5621 0.083 Uiso 1 1 calc R . . C32 C 0.0116(4) 0.3585(4) 0.4720(3) 0.0681(12) Uani 1 1 d . . . H32A H 0.0123 0.3116 0.4284 0.082 Uiso 1 1 calc R . . H32B H 0.0318 0.4174 0.4373 0.082 Uiso 1 1 calc R . . C33 C 0.1092(4) 0.3207(3) 0.5304(3) 0.0661(12) Uani 1 1 d . . . H33A H 0.1016 0.2543 0.5524 0.079 Uiso 1 1 calc R . . H33B H 0.0950 0.3581 0.5836 0.079 Uiso 1 1 calc R . . C34 C 0.2371(5) 0.3237(3) 0.4827(3) 0.0696(12) Uani 1 1 d . . . H34A H 0.2938 0.2938 0.5242 0.084 Uiso 1 1 calc R . . H34B H 0.2485 0.3907 0.4693 0.084 Uiso 1 1 calc R . . C35 C 0.2698(4) 0.2744(3) 0.3952(3) 0.0596(11) Uani 1 1 d . . . H35A H 0.2090 0.3002 0.3556 0.072 Uiso 1 1 calc R . . H35B H 0.3487 0.2894 0.3640 0.072 Uiso 1 1 calc R . . C36 C 0.2768(4) 0.1676(3) 0.4084(3) 0.0565(10) Uani 1 1 d . . . H36A H 0.1989 0.1522 0.4413 0.068 Uiso 1 1 calc R . . H36B H 0.3399 0.1411 0.4458 0.068 Uiso 1 1 calc R . . C37 C 0.3051(4) 0.1211(3) 0.3196(3) 0.0509(9) Uani 1 1 d . . . H37A H 0.2352 0.1390 0.2869 0.061 Uiso 1 1 calc R . . H37B H 0.3747 0.1457 0.2821 0.061 Uiso 1 1 calc R . . C38 C 0.3336(3) 0.0141(3) 0.3314(3) 0.0470(9) Uani 1 1 d . . . H38A H 0.2670 -0.0098 0.3735 0.056 Uiso 1 1 calc R . . H38B H 0.4076 -0.0036 0.3594 0.056 Uiso 1 1 calc R . . C39 C 0.3517(3) -0.0348(3) 0.2439(2) 0.0447(8) Uani 1 1 d . . . H39A H 0.2751 -0.0244 0.2191 0.054 Uiso 1 1 calc R . . H39B H 0.4127 -0.0072 0.1991 0.054 Uiso 1 1 calc R . . C40 C 0.3934(3) -0.1406(2) 0.2619(2) 0.0387(7) Uani 1 1 d . . . H1A H 0.3487 -0.1608 0.3208 0.046 Uiso 1 1 calc R . . H1B H 0.4794 -0.1492 0.2690 0.046 Uiso 1 1 calc R . . C41 C -0.0375(3) -0.3356(2) 0.1279(2) 0.0360(7) Uani 1 1 d . . . C42 C 0.0131(4) -0.3983(3) 0.1916(3) 0.0614(11) Uani 1 1 d . . . H42A H 0.0765 -0.3826 0.2179 0.074 Uiso 1 1 calc R . . C43 C -0.0272(4) -0.4834(3) 0.2176(4) 0.0795(15) Uani 1 1 d . . . H43A H 0.0076 -0.5256 0.2622 0.095 Uiso 1 1 calc R . . C44 C -0.1173(4) -0.5073(3) 0.1792(4) 0.0713(13) Uani 1 1 d . . . H44A H -0.1436 -0.5667 0.1962 0.086 Uiso 1 1 calc R . . C45 C -0.1691(5) -0.4459(3) 0.1168(4) 0.0743(14) Uani 1 1 d . . . H45A H -0.2332 -0.4616 0.0912 0.089 Uiso 1 1 calc R . . C46 C -0.1283(4) -0.3608(3) 0.0907(3) 0.0642(12) Uani 1 1 d . . . H46A H -0.1637 -0.3188 0.0462 0.077 Uiso 1 1 calc R . . C51 C -0.0081(3) -0.1859(2) -0.0146(2) 0.0338(7) Uani 1 1 d . . . C52 C 0.0329(3) -0.2508(3) -0.0791(2) 0.0433(8) Uani 1 1 d . . . H52A H 0.0618 -0.3148 -0.0612 0.052 Uiso 1 1 calc R . . C53 C 0.0317(4) -0.2222(3) -0.1698(3) 0.0546(10) Uani 1 1 d . . . H53A H 0.0600 -0.2669 -0.2136 0.065 Uiso 1 1 calc R . . C54 C -0.0101(3) -0.1301(3) -0.1967(3) 0.0536(10) Uani 1 1 d . . . H54A H -0.0095 -0.1109 -0.2588 0.064 Uiso 1 1 calc R . . C55 C -0.0524(3) -0.0660(3) -0.1337(3) 0.0488(9) Uani 1 1 d . . . H55A H -0.0825 -0.0024 -0.1521 0.059 Uiso 1 1 calc R . . C56 C -0.0518(3) -0.0932(2) -0.0430(2) 0.0387(7) Uani 1 1 d . . . H56A H -0.0814 -0.0480 0.0002 0.046 Uiso 1 1 calc R . . C61 C 0.5030(3) -0.2172(2) 0.0887(2) 0.0368(7) Uani 1 1 d . . . C62 C 0.5498(3) -0.2988(3) 0.0435(2) 0.0443(8) Uani 1 1 d . . . H62A H 0.5230 -0.3572 0.0651 0.053 Uiso 1 1 calc R . . C63 C 0.6354(3) -0.2939(3) -0.0332(3) 0.0522(10) Uani 1 1 d . . . H63A H 0.6656 -0.3486 -0.0651 0.063 Uiso 1 1 calc R . . C64 C 0.6767(3) -0.2095(3) -0.0630(3) 0.0568(11) Uani 1 1 d . . . H64A H 0.7355 -0.2066 -0.1153 0.068 Uiso 1 1 calc R . . C65 C 0.6338(3) -0.1303(3) -0.0180(3) 0.0532(10) Uani 1 1 d . . . H65A H 0.6636 -0.0728 -0.0387 0.064 Uiso 1 1 calc R . . C66 C 0.5471(3) -0.1333(3) 0.0575(2) 0.0451(8) Uani 1 1 d . . . H66A H 0.5174 -0.0778 0.0884 0.054 Uiso 1 1 calc R . . C71 C 0.4220(3) -0.3363(2) 0.2428(2) 0.0388(7) Uani 1 1 d . . . C72 C 0.5305(4) -0.3564(3) 0.2764(3) 0.0570(10) Uani 1 1 d . . . H72A H 0.5856 -0.3123 0.2648 0.068 Uiso 1 1 calc R . . C73 C 0.5581(5) -0.4414(4) 0.3272(3) 0.0728(14) Uani 1 1 d . . . H73A H 0.6318 -0.4549 0.3509 0.087 Uiso 1 1 calc R . . C74 C 0.4802(5) -0.5058(3) 0.3435(3) 0.0695(13) Uani 1 1 d . . . H74A H 0.4991 -0.5630 0.3793 0.083 Uiso 1 1 calc R . . C75 C 0.3762(4) -0.4879(3) 0.3084(4) 0.0737(14) Uani 1 1 d . . . H75A H 0.3237 -0.5339 0.3181 0.088 Uiso 1 1 calc R . . C76 C 0.3452(4) -0.4027(3) 0.2581(3) 0.0597(11) Uani 1 1 d . . . H76A H 0.2714 -0.3905 0.2344 0.072 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 0.02948(7) 0.02895(7) 0.02786(7) -0.00386(5) -0.00402(5) -0.00599(5) P1 0.0299(4) 0.0294(4) 0.0323(4) -0.0032(3) -0.0053(3) -0.0069(3) C1 0.0314(15) 0.0321(16) 0.0355(17) -0.0066(13) -0.0058(13) -0.0017(12) P2 0.0294(4) 0.0332(4) 0.0304(4) 0.0000(3) -0.0051(3) -0.0067(3) C2 0.0319(16) 0.0450(19) 0.0344(17) -0.0045(15) -0.0066(14) -0.0052(14) C3 0.0347(17) 0.055(2) 0.0370(18) -0.0089(16) -0.0065(14) -0.0067(15) C4 0.0387(18) 0.060(2) 0.0369(17) -0.0140(17) -0.0082(15) -0.0062(16) C11 0.0278(15) 0.0396(17) 0.0333(16) -0.0068(14) -0.0068(13) -0.0058(13) F12 0.0722(15) 0.0420(12) 0.0702(15) -0.0186(11) 0.0201(12) -0.0229(11) C12 0.0359(18) 0.051(2) 0.046(2) -0.0142(17) 0.0000(15) -0.0160(15) F13 0.0799(18) 0.0818(18) 0.0895(19) -0.0561(16) 0.0312(15) -0.0321(15) C13 0.043(2) 0.068(3) 0.057(2) -0.035(2) 0.0071(18) -0.0192(19) F14 0.0862(19) 0.136(3) 0.0423(13) -0.0326(16) 0.0214(13) -0.0286(18) C14 0.047(2) 0.090(3) 0.0338(19) -0.017(2) 0.0042(16) -0.018(2) F15 0.0877(19) 0.093(2) 0.0469(14) 0.0247(14) 0.0104(13) -0.0054(16) C15 0.048(2) 0.070(3) 0.0340(18) 0.0093(18) -0.0059(16) -0.0086(19) F16 0.0601(13) 0.0421(12) 0.0528(13) 0.0089(10) 0.0016(10) 0.0003(10) C16 0.0373(17) 0.050(2) 0.0356(17) -0.0001(15) -0.0097(14) -0.0019(15) C21 0.0341(17) 0.0428(19) 0.0421(18) -0.0071(15) -0.0030(14) -0.0075(14) C22 0.0407(19) 0.056(2) 0.045(2) -0.0108(18) 0.0039(16) -0.0133(17) C23 0.0399(19) 0.066(3) 0.049(2) -0.0113(19) 0.0016(17) -0.0136(18) C24 0.042(2) 0.075(3) 0.071(3) -0.026(2) -0.013(2) -0.0020(19) C25 0.052(2) 0.068(3) 0.049(2) -0.009(2) -0.0118(18) 0.005(2) C26 0.059(3) 0.082(3) 0.064(3) -0.022(2) -0.018(2) 0.006(2) C27 0.067(3) 0.072(3) 0.053(2) -0.002(2) -0.012(2) 0.004(2) C28 0.093(4) 0.063(3) 0.068(3) -0.009(2) -0.002(3) -0.008(3) C29 0.083(3) 0.063(3) 0.065(3) 0.004(2) -0.017(2) 0.003(2) C30 0.077(3) 0.058(3) 0.076(3) -0.003(2) -0.014(3) 0.001(2) C31 0.075(3) 0.056(3) 0.070(3) -0.003(2) 0.002(2) -0.003(2) C32 0.078(3) 0.065(3) 0.055(3) 0.000(2) 0.001(2) -0.010(2) C33 0.082(3) 0.057(3) 0.055(3) -0.003(2) -0.003(2) -0.008(2) C34 0.083(3) 0.049(2) 0.078(3) -0.007(2) -0.011(3) -0.013(2) C35 0.065(3) 0.045(2) 0.066(3) -0.005(2) 0.002(2) -0.0104(19) C36 0.070(3) 0.046(2) 0.056(2) -0.0084(19) -0.007(2) -0.0137(19) C37 0.054(2) 0.048(2) 0.051(2) -0.0025(18) -0.0069(18) -0.0135(18) C38 0.049(2) 0.044(2) 0.050(2) -0.0078(17) -0.0039(17) -0.0160(16) C39 0.049(2) 0.0426(19) 0.046(2) 0.0015(16) -0.0128(16) -0.0137(16) C40 0.0364(17) 0.0440(19) 0.0386(17) -0.0045(15) -0.0090(14) -0.0106(14) C41 0.0355(17) 0.0312(16) 0.0434(18) -0.0014(14) -0.0096(14) -0.0090(13) C42 0.052(2) 0.059(3) 0.078(3) 0.026(2) -0.030(2) -0.022(2) C43 0.076(3) 0.061(3) 0.105(4) 0.042(3) -0.039(3) -0.026(2) C44 0.077(3) 0.039(2) 0.102(4) 0.010(2) -0.018(3) -0.025(2) C45 0.085(3) 0.054(3) 0.099(4) 0.011(3) -0.040(3) -0.037(2) C46 0.075(3) 0.048(2) 0.083(3) 0.016(2) -0.043(2) -0.028(2) C51 0.0300(15) 0.0374(17) 0.0361(16) 0.0008(14) -0.0084(13) -0.0098(13) C52 0.0424(19) 0.045(2) 0.0425(19) -0.0033(16) -0.0131(15) 0.0003(15) C53 0.057(2) 0.065(3) 0.041(2) -0.0077(19) -0.0112(18) -0.001(2) C54 0.050(2) 0.073(3) 0.039(2) 0.0088(19) -0.0130(17) -0.016(2) C55 0.047(2) 0.042(2) 0.061(2) 0.0173(18) -0.0215(18) -0.0170(16) C56 0.0342(17) 0.0324(17) 0.053(2) 0.0005(15) -0.0139(15) -0.0093(13) C61 0.0292(16) 0.0477(19) 0.0342(16) 0.0038(14) -0.0098(13) -0.0074(14) C62 0.0328(17) 0.057(2) 0.0431(19) -0.0024(17) -0.0052(15) -0.0070(15) C63 0.0384(19) 0.074(3) 0.041(2) -0.0059(19) -0.0026(16) -0.0022(18) C64 0.0344(19) 0.090(3) 0.041(2) 0.009(2) -0.0015(16) -0.008(2) C65 0.043(2) 0.067(3) 0.048(2) 0.012(2) -0.0049(17) -0.0176(19) C66 0.0396(19) 0.050(2) 0.045(2) 0.0070(16) -0.0092(16) -0.0105(16) C71 0.0399(18) 0.0381(18) 0.0348(17) 0.0018(14) -0.0040(14) -0.0002(14) C72 0.052(2) 0.054(2) 0.066(3) 0.006(2) -0.027(2) -0.0004(18) C73 0.079(3) 0.068(3) 0.066(3) 0.005(2) -0.031(3) 0.021(3) C74 0.082(3) 0.047(2) 0.061(3) 0.016(2) 0.004(2) 0.016(2) C75 0.065(3) 0.047(2) 0.095(4) 0.023(2) 0.006(3) -0.003(2) C76 0.048(2) 0.047(2) 0.078(3) 0.015(2) -0.006(2) -0.0055(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 1.976(3) . ? Pt1 C11 2.052(3) . ? Pt1 P1 2.3123(8) . ? Pt1 P2 2.3144(8) . ? Pt1 Pt1 12.7798(3) 2_556 ? P1 C41 1.814(3) . ? P1 C51 1.818(3) . ? P1 C21 1.834(3) . ? C1 C2 1.218(4) . ? P2 C61 1.822(3) . ? P2 C40 1.822(3) . ? P2 C71 1.824(3) . ? C2 C3 1.367(5) . ? C3 C4 1.209(5) . ? C4 C4 1.351(7) 2_556 ? C11 C12 1.378(5) . ? C11 C16 1.386(5) . ? F12 C12 1.362(4) . ? C12 C13 1.386(5) . ? F13 C13 1.347(5) . ? C13 C14 1.368(6) . ? F14 C14 1.350(4) . ? C14 C15 1.362(6) . ? F15 C15 1.349(5) . ? C15 C16 1.373(5) . ? F16 C16 1.351(4) . ? C21 C22 1.528(5) . ? C22 C23 1.539(5) . ? C23 C24 1.505(6) . ? C24 C25 1.524(5) . ? C25 C26 1.530(6) . ? C26 C27 1.504(6) . ? C27 C28 1.505(7) . ? C28 C29 1.523(7) . ? C29 C30 1.518(7) . ? C30 C31 1.528(7) . ? C31 C32 1.505(6) . ? C32 C33 1.527(7) . ? C33 C34 1.520(6) . ? C34 C35 1.527(6) . ? C35 C36 1.517(6) . ? C36 C37 1.525(5) . ? C37 C38 1.514(5) . ? C38 C39 1.530(5) . ? C39 C40 1.524(5) . ? C41 C46 1.373(5) . ? C41 C42 1.378(5) . ? C42 C43 1.376(6) . ? C43 C44 1.368(7) . ? C44 C45 1.361(7) . ? C45 C46 1.379(6) . ? C51 C52 1.388(5) . ? C51 C56 1.391(5) . ? C52 C53 1.392(5) . ? C53 C54 1.371(6) . ? C54 C55 1.366(6) . ? C55 C56 1.386(5) . ? C61 C66 1.392(5) . ? C61 C62 1.400(5) . ? C62 C63 1.389(5) . ? C63 C64 1.381(6) . ? C64 C65 1.363(6) . ? C65 C66 1.381(5) . ? C71 C76 1.380(5) . ? C71 C72 1.388(5) . ? C72 C73 1.391(6) . ? C73 C74 1.366(7) . ? C74 C75 1.353(7) . ? C75 C76 1.396(6) . ? 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 C1 Pt1 C11 173.60(12) . . ? C1 Pt1 P1 92.55(9) . . ? C11 Pt1 P1 90.16(9) . . ? C1 Pt1 P2 88.16(9) . . ? C11 Pt1 P2 89.61(9) . . ? P1 Pt1 P2 175.33(3) . . ? C1 Pt1 Pt1 10.60(9) . 2_556 ? C11 Pt1 Pt1 163.00(9) . 2_556 ? P1 Pt1 Pt1 96.503(19) . 2_556 ? P2 Pt1 Pt1 85.00(2) . 2_556 ? C41 P1 C51 105.94(15) . . ? C41 P1 C21 103.14(15) . . ? C51 P1 C21 103.07(16) . . ? C41 P1 Pt1 111.18(11) . . ? C51 P1 Pt1 114.15(10) . . ? C21 P1 Pt1 118.08(11) . . ? C2 C1 Pt1 169.6(3) . . ? C61 P2 C40 107.76(16) . . ? C61 P2 C71 103.44(15) . . ? C40 P2 C71 101.17(16) . . ? C61 P2 Pt1 115.71(11) . . ? C40 P2 Pt1 116.52(11) . . ? C71 P2 Pt1 110.51(12) . . ? C1 C2 C3 175.2(4) . . ? C4 C3 C2 176.8(4) . . ? C3 C4 C4 179.3(5) . 2_556 ? C12 C11 C16 113.8(3) . . ? C12 C11 Pt1 126.7(3) . . ? C16 C11 Pt1 119.4(2) . . ? F12 C12 C11 119.5(3) . . ? F12 C12 C13 116.5(3) . . ? C11 C12 C13 123.9(4) . . ? F13 C13 C14 121.0(3) . . ? F13 C13 C12 120.0(4) . . ? C14 C13 C12 119.0(4) . . ? F14 C14 C15 120.7(4) . . ? F14 C14 C13 119.5(4) . . ? C15 C14 C13 119.8(3) . . ? F15 C15 C14 120.3(3) . . ? F15 C15 C16 120.4(4) . . ? C14 C15 C16 119.3(4) . . ? F16 C16 C15 116.2(3) . . ? F16 C16 C11 119.6(3) . . ? C15 C16 C11 124.1(3) . . ? C22 C21 P1 115.3(3) . . ? C21 C22 C23 111.7(3) . . ? C24 C23 C22 114.3(3) . . ? C23 C24 C25 115.4(3) . . ? C24 C25 C26 111.5(4) . . ? C27 C26 C25 115.0(4) . . ? C28 C27 C26 113.6(4) . . ? C27 C28 C29 116.9(4) . . ? C30 C29 C28 113.5(4) . . ? C29 C30 C31 113.6(4) . . ? C32 C31 C30 113.1(4) . . ? C33 C32 C31 114.6(4) . . ? C32 C33 C34 114.5(4) . . ? C33 C34 C35 114.7(4) . . ? C36 C35 C34 113.9(4) . . ? C35 C36 C37 112.5(4) . . ? C38 C37 C36 113.2(3) . . ? C37 C38 C39 114.3(3) . . ? C40 C39 C38 109.9(3) . . ? C39 C40 P2 120.0(2) . . ? C46 C41 C42 118.2(3) . . ? C46 C41 P1 120.9(3) . . ? C42 C41 P1 120.5(3) . . ? C43 C42 C41 120.7(4) . . ? C44 C43 C42 120.1(4) . . ? C45 C44 C43 120.0(4) . . ? C44 C45 C46 119.7(4) . . ? C41 C46 C45 121.3(4) . . ? C52 C51 C56 118.4(3) . . ? C52 C51 P1 121.6(3) . . ? C56 C51 P1 119.9(3) . . ? C51 C52 C53 120.1(4) . . ? C54 C53 C52 120.6(4) . . ? C55 C54 C53 119.7(4) . . ? C54 C55 C56 120.5(4) . . ? C55 C56 C51 120.6(3) . . ? C66 C61 C62 118.9(3) . . ? C66 C61 P2 122.2(3) . . ? C62 C61 P2 118.7(3) . . ? C63 C62 C61 119.7(4) . . ? C62 C63 C64 120.0(4) . . ? C65 C64 C63 120.6(4) . . ? C64 C65 C66 120.2(4) . . ? C65 C66 C61 120.5(4) . . ? C76 C71 C72 119.2(4) . . ? C76 C71 P2 120.1(3) . . ? C72 C71 P2 120.7(3) . . ? C71 C72 C73 119.6(4) . . ? C74 C73 C72 120.7(4) . . ? C75 C74 C73 119.9(4) . . ? C74 C75 C76 120.8(5) . . ? C71 C76 C75 119.7(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 P1 C41 -94.99(15) . . . . ? C11 Pt1 P1 C41 90.81(15) . . . . ? P2 Pt1 P1 C41 3.6(4) . . . . ? Pt1 Pt1 P1 C41 -104.86(12) 2_556 . . . ? C1 Pt1 P1 C51 145.24(15) . . . . ? C11 Pt1 P1 C51 -28.96(15) . . . . ? P2 Pt1 P1 C51 -116.2(3) . . . . ? Pt1 Pt1 P1 C51 135.37(12) 2_556 . . . ? C1 Pt1 P1 C21 23.89(16) . . . . ? C11 Pt1 P1 C21 -150.31(16) . . . . ? P2 Pt1 P1 C21 122.5(3) . . . . ? Pt1 Pt1 P1 C21 14.02(13) 2_556 . . . ? C11 Pt1 C1 C2 1(2) . . . . ? P1 Pt1 C1 C2 -113.9(16) . . . . ? P2 Pt1 C1 C2 70.8(16) . . . . ? Pt1 Pt1 C1 C2 -1.6(12) 2_556 . . . ? C1 Pt1 P2 C61 -157.31(16) . . . . ? C11 Pt1 P2 C61 16.68(16) . . . . ? P1 Pt1 P2 C61 103.9(3) . . . . ? Pt1 Pt1 P2 C61 -147.18(13) 2_556 . . . ? C1 Pt1 P2 C40 -29.11(16) . . . . ? C11 Pt1 P2 C40 144.89(16) . . . . ? P1 Pt1 P2 C40 -127.9(3) . . . . ? Pt1 Pt1 P2 C40 -18.97(13) 2_556 . . . ? C1 Pt1 P2 C71 85.59(15) . . . . ? C11 Pt1 P2 C71 -100.42(15) . . . . ? P1 Pt1 P2 C71 -13.2(4) . . . . ? Pt1 Pt1 P2 C71 95.72(11) 2_556 . . . ? Pt1 C1 C2 C3 3(6) . . . . ? C1 C2 C3 C4 11(10) . . . . ? C2 C3 C4 C4 -57(58) . . . 2_556 ? C1 Pt1 C11 C12 159.3(10) . . . . ? P1 Pt1 C11 C12 -85.7(3) . . . . ? P2 Pt1 C11 C12 89.7(3) . . . . ? Pt1 Pt1 C11 C12 161.0(2) 2_556 . . . ? C1 Pt1 C11 C16 -16.1(12) . . . . ? P1 Pt1 C11 C16 99.0(3) . . . . ? P2 Pt1 C11 C16 -85.7(3) . . . . ? Pt1 Pt1 C11 C16 -14.4(5) 2_556 . . . ? C16 C11 C12 F12 179.0(3) . . . . ? Pt1 C11 C12 F12 3.4(5) . . . . ? C16 C11 C12 C13 0.9(5) . . . . ? Pt1 C11 C12 C13 -174.7(3) . . . . ? F12 C12 C13 F13 -0.8(5) . . . . ? C11 C12 C13 F13 177.4(3) . . . . ? F12 C12 C13 C14 -178.5(3) . . . . ? C11 C12 C13 C14 -0.3(6) . . . . ? F13 C13 C14 F14 0.9(6) . . . . ? C12 C13 C14 F14 178.6(4) . . . . ? F13 C13 C14 C15 -177.0(4) . . . . ? C12 C13 C14 C15 0.6(6) . . . . ? F14 C14 C15 F15 -0.3(6) . . . . ? C13 C14 C15 F15 177.7(4) . . . . ? F14 C14 C15 C16 -179.5(3) . . . . ? C13 C14 C15 C16 -1.5(6) . . . . ? F15 C15 C16 F16 -0.1(5) . . . . ? C14 C15 C16 F16 179.1(3) . . . . ? F15 C15 C16 C11 -177.0(3) . . . . ? C14 C15 C16 C11 2.2(6) . . . . ? C12 C11 C16 F16 -178.6(3) . . . . ? Pt1 C11 C16 F16 -2.6(4) . . . . ? C12 C11 C16 C15 -1.8(5) . . . . ? Pt1 C11 C16 C15 174.1(3) . . . . ? C41 P1 C21 C22 39.2(3) . . . . ? C51 P1 C21 C22 149.3(3) . . . . ? Pt1 P1 C21 C22 -83.8(3) . . . . ? P1 C21 C22 C23 174.7(3) . . . . ? C21 C22 C23 C24 -70.3(5) . . . . ? C22 C23 C24 C25 -175.5(4) . . . . ? C23 C24 C25 C26 -175.7(4) . . . . ? C24 C25 C26 C27 177.8(4) . . . . ? C25 C26 C27 C28 171.6(4) . . . . ? C26 C27 C28 C29 57.8(6) . . . . ? C27 C28 C29 C30 171.7(4) . . . . ? C28 C29 C30 C31 72.6(6) . . . . ? C29 C30 C31 C32 80.7(6) . . . . ? C30 C31 C32 C33 -175.3(4) . . . . ? C31 C32 C33 C34 -165.1(4) . . . . ? C32 C33 C34 C35 -54.4(6) . . . . ? C33 C34 C35 C36 -68.1(6) . . . . ? C34 C35 C36 C37 177.9(4) . . . . ? C35 C36 C37 C38 170.1(4) . . . . ? C36 C37 C38 C39 175.0(3) . . . . ? C37 C38 C39 C40 173.8(3) . . . . ? C38 C39 C40 P2 161.4(2) . . . . ? C61 P2 C40 C39 79.0(3) . . . . ? C71 P2 C40 C39 -172.8(3) . . . . ? Pt1 P2 C40 C39 -53.0(3) . . . . ? C51 P1 C41 C46 -38.6(4) . . . . ? C21 P1 C41 C46 69.4(4) . . . . ? Pt1 P1 C41 C46 -163.1(3) . . . . ? C51 P1 C41 C42 148.6(3) . . . . ? C21 P1 C41 C42 -103.5(3) . . . . ? Pt1 P1 C41 C42 24.0(3) . . . . ? C46 C41 C42 C43 -0.5(7) . . . . ? P1 C41 C42 C43 172.5(4) . . . . ? C41 C42 C43 C44 0.9(8) . . . . ? C42 C43 C44 C45 -1.5(9) . . . . ? C43 C44 C45 C46 1.7(9) . . . . ? C42 C41 C46 C45 0.7(7) . . . . ? P1 C41 C46 C45 -172.3(4) . . . . ? C44 C45 C46 C41 -1.3(8) . . . . ? C41 P1 C51 C52 -41.3(3) . . . . ? C21 P1 C51 C52 -149.3(3) . . . . ? Pt1 P1 C51 C52 81.3(3) . . . . ? C41 P1 C51 C56 142.6(3) . . . . ? C21 P1 C51 C56 34.6(3) . . . . ? Pt1 P1 C51 C56 -94.8(3) . . . . ? C56 C51 C52 C53 1.1(5) . . . . ? P1 C51 C52 C53 -175.1(3) . . . . ? C51 C52 C53 C54 -0.1(6) . . . . ? C52 C53 C54 C55 -0.9(6) . . . . ? C53 C54 C55 C56 1.0(6) . . . . ? C54 C55 C56 C51 0.0(5) . . . . ? C52 C51 C56 C55 -1.0(5) . . . . ? P1 C51 C56 C55 175.2(3) . . . . ? C40 P2 C61 C66 -35.6(3) . . . . ? C71 P2 C61 C66 -142.2(3) . . . . ? Pt1 P2 C61 C66 96.9(3) . . . . ? C40 P2 C61 C62 148.8(3) . . . . ? C71 P2 C61 C62 42.2(3) . . . . ? Pt1 P2 C61 C62 -78.8(3) . . . . ? C66 C61 C62 C63 -2.4(5) . . . . ? P2 C61 C62 C63 173.4(3) . . . . ? C61 C62 C63 C64 1.9(6) . . . . ? C62 C63 C64 C65 -0.2(6) . . . . ? C63 C64 C65 C66 -0.8(6) . . . . ? C64 C65 C66 C61 0.3(6) . . . . ? C62 C61 C66 C65 1.4(5) . . . . ? P2 C61 C66 C65 -174.3(3) . . . . ? C61 P2 C71 C76 -123.9(3) . . . . ? C40 P2 C71 C76 124.6(3) . . . . ? Pt1 P2 C71 C76 0.5(3) . . . . ? C61 P2 C71 C72 57.7(3) . . . . ? C40 P2 C71 C72 -53.9(3) . . . . ? Pt1 P2 C71 C72 -177.9(3) . . . . ? C76 C71 C72 C73 -2.1(6) . . . . ? P2 C71 C72 C73 176.4(3) . . . . ? C71 C72 C73 C74 0.8(7) . . . . ? C72 C73 C74 C75 1.4(7) . . . . ? C73 C74 C75 C76 -2.2(8) . . . . ? C72 C71 C76 C75 1.3(6) . . . . ? P2 C71 C76 C75 -177.2(3) . . . . ? C74 C75 C76 C71 0.9(7) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.619 _refine_diff_density_min -1.191 _refine_diff_density_rms 0.091 data_ldq10 _database_code_depnum_ccdc_archive 'CCDC 295840' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C108 H120 F10 P4 Pt2' _chemical_formula_weight 2122.10 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 39.9137(6) _cell_length_b 11.1431(2) _cell_length_c 22.6389(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.57(3) _cell_angle_gamma 90.00 _cell_volume 9827.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 18965 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.434 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4296 _exptl_absorpt_coefficient_mu 2.974 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5877 _exptl_absorpt_correction_T_max 0.5877 _exptl_absorpt_process_details Scaleapck _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37122 _diffrn_reflns_av_R_equivalents 0.0490 _diffrn_reflns_av_sigmaI/netI 0.0794 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 51 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.05 _diffrn_reflns_theta_max 27.51 _reflns_number_total 21370 _reflns_number_gt 14690 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL NT' _computing_publication_material 'SHELXTL NT' _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^)+(0.0545P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21370 _refine_ls_number_parameters 1117 _refine_ls_number_restraints 28 _refine_ls_R_factor_all 0.0771 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.1123 _refine_ls_wR_factor_gt 0.0990 _refine_ls_goodness_of_fit_ref 0.991 _refine_ls_restrained_S_all 1.000 _refine_ls_shift/su_max 0.008 _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 0.395602(5) -1.122592(18) 0.557786(8) 0.02376(6) Uani 1 1 d . . . P1 P 0.40116(4) -1.16069(12) 0.46077(5) 0.0262(3) Uani 1 1 d . . . C1B C 0.33869(14) -1.0666(6) 0.6505(2) 0.0395(14) Uani 1 1 d . . . H1BA H 0.3361 -1.0634 0.6930 0.047 Uiso 1 1 calc R . . H1BB H 0.3304 -0.9891 0.6314 0.047 Uiso 1 1 calc R . . C1 C 0.35328(14) -1.0356(5) 0.5193(2) 0.0294(12) Uani 1 1 d . . . C1A C 0.39412(14) -1.0266(5) 0.4133(2) 0.0354(14) Uani 1 1 d . . . H1AA H 0.4045 -1.0400 0.3778 0.042 Uiso 1 1 calc R . . H1AB H 0.3691 -1.0163 0.3979 0.042 Uiso 1 1 calc R . . Pt2 Pt 0.109881(5) -0.768876(19) 0.232090(9) 0.03125(7) Uani 1 1 d . . . P2 P 0.38453(4) -1.07940(13) 0.65118(5) 0.0268(3) Uani 1 1 d . . . C2 C 0.32732(14) -0.9868(5) 0.4909(2) 0.0340(13) Uani 1 1 d . . . C2B C 0.31565(15) -1.1649(6) 0.6185(3) 0.0464(16) Uani 1 1 d . . . H2BA H 0.3173 -1.2361 0.6452 0.056 Uiso 1 1 calc R . . H2BB H 0.3233 -1.1886 0.5814 0.056 Uiso 1 1 calc R . . C2A C 0.40871(14) -0.9096(4) 0.4444(2) 0.0317(13) Uani 1 1 d . . . H2AA H 0.4056 -0.9097 0.4866 0.038 Uiso 1 1 calc R . . H2AB H 0.4336 -0.9059 0.4457 0.038 Uiso 1 1 calc R . . P3 P 0.10262(4) -0.97006(13) 0.21047(7) 0.0363(4) Uani 1 1 d . . . C3 C 0.29780(14) -0.9388(5) 0.4572(2) 0.0339(13) Uani 1 1 d . . . C3B C 0.27855(18) -1.1223(7) 0.6018(4) 0.072(2) Uani 1 1 d . . . H3BA H 0.2703 -1.1092 0.6395 0.086 Uiso 1 1 calc R . . H3BB H 0.2778 -1.0441 0.5808 0.086 Uiso 1 1 calc R . . C3A C 0.39132(18) -0.7985(5) 0.4117(2) 0.0437(16) Uani 1 1 d . . . H3AA H 0.3664 -0.8038 0.4100 0.052 Uiso 1 1 calc R . . H3AB H 0.3945 -0.7994 0.3696 0.052 Uiso 1 1 calc R . . P4 P 0.11973(4) -0.57299(14) 0.26393(7) 0.0359(4) Uani 1 1 d . . . C4 C 0.27158(15) -0.9031(5) 0.4263(2) 0.0390(14) Uani 1 1 d . . . C4B C 0.2543(2) -1.2083(8) 0.5618(5) 0.126(5) Uani 1 1 d . . . H4BA H 0.2628 -1.2903 0.5733 0.151 Uiso 1 1 calc R . . H4BB H 0.2318 -1.2009 0.5733 0.151 Uiso 1 1 calc R . . C4A C 0.40447(19) -0.6785(5) 0.4407(3) 0.0530(18) Uani 1 1 d . . . H4AA H 0.4292 -0.6715 0.4408 0.064 Uiso 1 1 calc R . . H4AB H 0.3924 -0.6128 0.4153 0.064 Uiso 1 1 calc R . . C5 C 0.24063(15) -0.8702(5) 0.3906(3) 0.0411(15) Uani 1 1 d . . . C5B C 0.2481(4) -1.2030(9) 0.5026(4) 0.173(7) Uani 1 1 d . . . H5BA H 0.2702 -1.2166 0.4905 0.207 Uiso 1 1 calc R . . H5BB H 0.2410 -1.1197 0.4908 0.207 Uiso 1 1 calc R . . C5A C 0.39973(18) -0.6618(6) 0.5048(3) 0.0493(17) Uani 1 1 d . . . H5AA H 0.4128 -0.7253 0.5306 0.059 Uiso 1 1 calc R . . H5AB H 0.4098 -0.5836 0.5202 0.059 Uiso 1 1 calc R . . C6 C 0.21297(15) -0.8488(5) 0.3588(3) 0.0387(14) Uani 1 1 d . . . C6B C 0.2222(3) -1.2850(8) 0.4649(4) 0.114(4) Uani 1 1 d . . . H6BA H 0.1988 -1.2547 0.4645 0.137 Uiso 1 1 calc R . . H6BB H 0.2243 -1.3659 0.4834 0.137 Uiso 1 1 calc R . . C6A C 0.36309(19) -0.6655(6) 0.5115(3) 0.0578(19) Uani 1 1 d . . . H6AA H 0.3533 -0.7447 0.4974 0.069 Uiso 1 1 calc R . . H6AB H 0.3499 -0.6038 0.4847 0.069 Uiso 1 1 calc R . . C7 C 0.18160(15) -0.8268(5) 0.3229(2) 0.0364(14) Uani 1 1 d . . . C7B C 0.2269(2) -1.2943(8) 0.3998(4) 0.097(3) Uani 1 1 d . . . H7BA H 0.2518 -1.2970 0.4005 0.116 Uiso 1 1 calc R . . H7BB H 0.2167 -1.3708 0.3821 0.116 Uiso 1 1 calc R . . C7A C 0.35803(19) -0.6450(7) 0.5749(3) 0.069(2) Uani 1 1 d D . . H7AA H 0.3723 -0.7047 0.6014 0.083 Uiso 1 1 calc R . . H7AB H 0.3676 -0.5649 0.5879 0.083 Uiso 1 1 calc R . . C8 C 0.15361(16) -0.8075(5) 0.2904(2) 0.0376(14) Uani 1 1 d . . . C8B C 0.2118(2) -1.1979(7) 0.3617(4) 0.086(3) Uani 1 1 d . . . H8BA H 0.2185 -1.1217 0.3837 0.104 Uiso 1 1 calc R . . H8BB H 0.1866 -1.2051 0.3552 0.104 Uiso 1 1 calc R . . C8A C 0.3241(2) -0.6504(16) 0.5871(4) 0.198(8) Uani 1 1 d D . . C9B C 0.2214(2) -1.1883(8) 0.2982(4) 0.088(3) Uani 1 1 d . . . H9BA H 0.2189 -1.2680 0.2784 0.106 Uiso 1 1 calc R . . H9BB H 0.2054 -1.1321 0.2722 0.106 Uiso 1 1 calc R . . C9A C 0.2955(2) -0.6150(13) 0.5511(5) 0.149(6) Uani 1 1 d D . . C10B C 0.2582(2) -1.1442(8) 0.3045(4) 0.083(3) Uani 1 1 d . . . H10A H 0.2610 -1.0663 0.3260 0.100 Uiso 1 1 calc R . . H10B H 0.2742 -1.2024 0.3288 0.100 Uiso 1 1 calc R . . C10A C 0.2615(3) -0.5930(13) 0.5586(6) 0.147(5) Uani 1 1 d D . . C11 C 0.44030(13) -1.2163(4) 0.5951(2) 0.0244(11) Uani 1 1 d . . . C11B C 0.2668(3) -1.1297(8) 0.2439(4) 0.098(3) Uani 1 1 d . . . H11A H 0.2492 -1.0784 0.2182 0.118 Uiso 1 1 calc R . . H11B H 0.2662 -1.2093 0.2242 0.118 Uiso 1 1 calc R . . C11A C 0.2338(4) -0.6448(13) 0.5100(6) 0.186(7) Uani 1 1 d D . . F12 F 0.41032(9) -1.3952(3) 0.60092(15) 0.0442(9) Uani 1 1 d . . . C12 C 0.44041(14) -1.3336(5) 0.6117(2) 0.0288(12) Uani 1 1 d . . . C12B C 0.3021(3) -1.0736(8) 0.2486(4) 0.092(3) Uani 1 1 d . . . H12A H 0.3194 -1.1272 0.2734 0.110 Uiso 1 1 calc R . . H12B H 0.3069 -1.0711 0.2075 0.110 Uiso 1 1 calc R . . C12A C 0.2314(7) -0.7455(11) 0.5485(6) 0.48(3) Uani 1 1 d D . . F13 F 0.46763(10) -1.5125(3) 0.65462(16) 0.0585(11) Uani 1 1 d . . . C13 C 0.46916(17) -1.3961(5) 0.6380(2) 0.0372(15) Uani 1 1 d . . . C13B C 0.3072(2) -0.9484(8) 0.2753(4) 0.078(2) Uani 1 1 d . . . H13A H 0.3052 -0.9522 0.3180 0.093 Uiso 1 1 calc R . . H13B H 0.3309 -0.9220 0.2751 0.093 Uiso 1 1 calc R . . C13A C 0.1982(5) -0.787(3) 0.5170(11) 0.31(2) Uani 1 1 d D . . F14 F 0.52962(10) -1.4019(3) 0.67265(17) 0.0626(11) Uani 1 1 d . . . C14 C 0.50082(17) -1.3420(5) 0.6474(2) 0.0417(15) Uani 1 1 d . . . C14B C 0.2825(2) -0.8550(6) 0.2431(3) 0.069(2) Uani 1 1 d . . . H14A H 0.2591 -0.8749 0.2478 0.082 Uiso 1 1 calc R . . H14B H 0.2825 -0.8568 0.1993 0.082 Uiso 1 1 calc R . . C14A C 0.1733(10) -0.874(2) 0.5229(12) 0.32(2) Uani 1 1 d D . . C15 C 0.50233(15) -1.2236(5) 0.6304(2) 0.0325(13) Uani 1 1 d . . . F15 F 0.53295(8) -1.1676(3) 0.63814(15) 0.0502(9) Uani 1 1 d . . . C15B C 0.2917(2) -0.7297(7) 0.2672(4) 0.076(2) Uani 1 1 d . . . H15A H 0.2892 -0.7262 0.3097 0.091 Uiso 1 1 calc R . . H15B H 0.3161 -0.7144 0.2672 0.091 Uiso 1 1 calc R . . C15A C 0.1555(4) -0.986(2) 0.5140(7) 0.228(12) Uani 1 1 d D . . F16 F 0.47626(8) -1.0489(3) 0.58838(13) 0.0365(8) Uani 1 1 d . . . C16 C 0.47229(14) -1.1652(4) 0.6049(2) 0.0251(11) Uani 1 1 d . . . C16B C 0.2703(2) -0.6314(7) 0.2320(4) 0.076(2) Uani 1 1 d . . . H16A H 0.2799 -0.5529 0.2476 0.091 Uiso 1 1 calc R . . H16B H 0.2719 -0.6371 0.1891 0.091 Uiso 1 1 calc R . . C16A C 0.1220(6) -1.021(2) 0.4984(8) 0.272(12) Uani 1 1 d . . . C17B C 0.23384(19) -0.6358(8) 0.2352(3) 0.078(3) Uani 1 1 d . . . H17A H 0.2324 -0.6375 0.2783 0.093 Uiso 1 1 calc R . . H17B H 0.2238 -0.7115 0.2164 0.093 Uiso 1 1 calc R . . C17A C 0.0980(3) -1.0312(15) 0.4416(4) 0.159(6) Uani 1 1 d . . . C18B C 0.21178(18) -0.5280(7) 0.2034(3) 0.063(2) Uani 1 1 d . . . H18A H 0.2198 -0.4533 0.2257 0.076 Uiso 1 1 calc R . . H18B H 0.2156 -0.5195 0.1619 0.076 Uiso 1 1 calc R . . C18A C 0.1098(3) -1.0856(11) 0.3876(4) 0.123(4) Uani 1 1 d . . . C19B C 0.17269(16) -0.5427(6) 0.2000(3) 0.0478(16) Uani 1 1 d . . . H19A H 0.1600 -0.4859 0.1696 0.057 Uiso 1 1 calc R . . H19B H 0.1657 -0.6250 0.1861 0.057 Uiso 1 1 calc R . . C19A C 0.0948(2) -1.0140(7) 0.3304(3) 0.071(2) Uani 1 1 d . . . C20B C 0.16250(15) -0.5206(5) 0.2604(3) 0.0428(15) Uani 1 1 d . . . H20A H 0.1638 -0.4334 0.2688 0.051 Uiso 1 1 calc R . . H20B H 0.1794 -0.5608 0.2928 0.051 Uiso 1 1 calc R . . C20A C 0.10990(18) -1.0656(6) 0.2792(3) 0.0555(19) Uani 1 1 d . . . C21 C 0.36878(14) -1.2668(5) 0.4226(2) 0.0310(13) Uani 1 1 d . . . C22 C 0.36682(17) -1.2998(5) 0.3625(2) 0.0448(16) Uani 1 1 d . . . H22A H 0.3824 -1.2662 0.3408 0.054 Uiso 1 1 calc R . . C23 C 0.3428(2) -1.3795(6) 0.3351(3) 0.061(2) Uani 1 1 d . . . H23A H 0.3415 -1.4010 0.2940 0.073 Uiso 1 1 calc R . . C24 C 0.32026(19) -1.4295(6) 0.3659(3) 0.057(2) Uani 1 1 d . . . H24A H 0.3036 -1.4857 0.3462 0.068 Uiso 1 1 calc R . . C25 C 0.32158(17) -1.3993(5) 0.4242(3) 0.0492(17) Uani 1 1 d . . . H25A H 0.3058 -1.4339 0.4453 0.059 Uiso 1 1 calc R . . C26 C 0.34608(15) -1.3172(5) 0.4532(2) 0.0386(14) Uani 1 1 d . . . H26A H 0.3471 -1.2962 0.4942 0.046 Uiso 1 1 calc R . . C31 C 0.44158(14) -1.2278(5) 0.4527(2) 0.0270(12) Uani 1 1 d . . . C32 C 0.44430(15) -1.3513(5) 0.4506(2) 0.0364(14) Uani 1 1 d . . . H32A H 0.4248 -1.4001 0.4510 0.044 Uiso 1 1 calc R . . C33 C 0.47519(17) -1.4036(5) 0.4479(3) 0.0435(16) Uani 1 1 d . . . H33A H 0.4767 -1.4885 0.4454 0.052 Uiso 1 1 calc R . . C34 C 0.50401(15) -1.3345(5) 0.4487(3) 0.0385(14) Uani 1 1 d . . . H34A H 0.5254 -1.3713 0.4478 0.046 Uiso 1 1 calc R . . C35 C 0.50135(15) -1.2104(5) 0.4510(2) 0.0379(14) Uani 1 1 d . . . H35A H 0.5209 -1.1617 0.4510 0.045 Uiso 1 1 calc R . . C36 C 0.47032(14) -1.1578(5) 0.4531(2) 0.0310(12) Uani 1 1 d . . . H36A H 0.4687 -1.0729 0.4549 0.037 Uiso 1 1 calc R . . C41 C 0.40177(15) -0.9344(5) 0.6787(2) 0.0315(13) Uani 1 1 d . . . C42 C 0.38922(19) -0.8705(5) 0.7224(3) 0.0524(18) Uani 1 1 d . . . H42A H 0.3713 -0.9030 0.7392 0.063 Uiso 1 1 calc R . . C43 C 0.4031(2) -0.7591(6) 0.7411(3) 0.057(2) Uani 1 1 d . . . H43A H 0.3942 -0.7147 0.7701 0.068 Uiso 1 1 calc R . . C44 C 0.42936(19) -0.7122(6) 0.7187(3) 0.0517(18) Uani 1 1 d . . . H44A H 0.4389 -0.6366 0.7326 0.062 Uiso 1 1 calc R . . C45 C 0.44207(18) -0.7753(5) 0.6754(3) 0.0477(17) Uani 1 1 d . . . H45A H 0.4605 -0.7437 0.6596 0.057 Uiso 1 1 calc R . . C46 C 0.42750(16) -0.8848(5) 0.6555(3) 0.0401(15) Uani 1 1 d . . . H46A H 0.4356 -0.9268 0.6248 0.048 Uiso 1 1 calc R . . C51 C 0.40329(14) -1.1854(5) 0.7100(2) 0.0282(12) Uani 1 1 d . . . C52 C 0.38962(15) -1.2988(5) 0.7102(2) 0.0353(14) Uani 1 1 d . . . H52A H 0.3685 -1.3176 0.6832 0.042 Uiso 1 1 calc R . . C53 C 0.40642(18) -1.3853(5) 0.7492(3) 0.0445(16) Uani 1 1 d . . . H53A H 0.3966 -1.4630 0.7492 0.053 Uiso 1 1 calc R . . C54 C 0.43701(18) -1.3603(6) 0.7880(3) 0.0490(18) Uani 1 1 d . . . H54A H 0.4488 -1.4211 0.8138 0.059 Uiso 1 1 calc R . . C55 C 0.45052(17) -1.2467(6) 0.7893(3) 0.0481(17) Uani 1 1 d . . . H55A H 0.4713 -1.2278 0.8172 0.058 Uiso 1 1 calc R . . C56 C 0.43393(15) -1.1600(5) 0.7501(2) 0.0383(14) Uani 1 1 d . . . H56A H 0.4436 -1.0821 0.7507 0.046 Uiso 1 1 calc R . . C61 C 0.06631(15) -0.7285(5) 0.1679(2) 0.0339(13) Uani 1 1 d . . . F62 F 0.09339(10) -0.7626(3) 0.08729(16) 0.0611(11) Uani 1 1 d . . . C62 C 0.06523(16) -0.7319(5) 0.1072(3) 0.0417(15) Uani 1 1 d . . . F63 F 0.03705(12) -0.7115(4) 0.00349(16) 0.0822(14) Uani 1 1 d . . . C63 C 0.0363(2) -0.7064(6) 0.0632(3) 0.0550(19) Uani 1 1 d . . . F64 F -0.02163(12) -0.6513(5) 0.0371(2) 0.117(2) Uani 1 1 d . . . C64 C 0.00630(19) -0.6776(7) 0.0800(3) 0.069(2) Uani 1 1 d . . . C65 C 0.00593(18) -0.6725(8) 0.1397(3) 0.068(2) Uani 1 1 d . . . F65 F -0.02276(12) -0.6424(6) 0.1569(2) 0.120(2) Uani 1 1 d . . . F66 F 0.03300(9) -0.6913(4) 0.24097(15) 0.0619(11) Uani 1 1 d . . . C66 C 0.03576(16) -0.6968(6) 0.1822(3) 0.0426(15) Uani 1 1 d . . . C71 C 0.06084(15) -1.0103(5) 0.1638(3) 0.0382(14) Uani 1 1 d . . . C72 C 0.05662(16) -1.0383(5) 0.1033(3) 0.0465(16) Uani 1 1 d . . . H72A H 0.0761 -1.0424 0.0855 0.056 Uiso 1 1 calc R . . C73 C 0.02437(19) -1.0604(6) 0.0684(3) 0.062(2) Uani 1 1 d . . . H73A H 0.0217 -1.0809 0.0270 0.074 Uiso 1 1 calc R . . C74 C -0.00407(17) -1.0529(6) 0.0934(3) 0.0554(19) Uani 1 1 d . . . H74A H -0.0262 -1.0672 0.0689 0.066 Uiso 1 1 calc R . . C75 C -0.00066(17) -1.0252(6) 0.1525(3) 0.0561(18) Uani 1 1 d . . . H75A H -0.0204 -1.0204 0.1694 0.067 Uiso 1 1 calc R . . C76 C 0.03163(16) -1.0038(5) 0.1887(3) 0.0472(16) Uani 1 1 d . . . H76A H 0.0339 -0.9848 0.2303 0.057 Uiso 1 1 calc R . . C81 C 0.13343(15) -1.0310(5) 0.1700(3) 0.0416(15) Uani 1 1 d . . . C82 C 0.15733(17) -0.9573(7) 0.1540(3) 0.0557(18) Uani 1 1 d . . . H82A H 0.1571 -0.8738 0.1624 0.067 Uiso 1 1 calc R . . C83 C 0.1818(2) -1.0034(8) 0.1256(3) 0.077(2) Uani 1 1 d . . . H83A H 0.1988 -0.9523 0.1156 0.093 Uiso 1 1 calc R . . C84 C 0.1815(3) -1.1231(10) 0.1121(4) 0.099(3) Uani 1 1 d . . . H84A H 0.1980 -1.1549 0.0918 0.119 Uiso 1 1 calc R . . C85 C 0.1572(3) -1.1984(8) 0.1278(4) 0.086(3) Uani 1 1 d . . . H85A H 0.1571 -1.2816 0.1186 0.103 Uiso 1 1 calc R . . C86 C 0.1333(2) -1.1524(6) 0.1567(3) 0.061(2) Uani 1 1 d . . . H86A H 0.1166 -1.2037 0.1676 0.073 Uiso 1 1 calc R . . C91 C 0.08917(16) -0.4649(5) 0.2232(3) 0.0417(15) Uani 1 1 d . . . C92 C 0.08523(17) -0.4568(5) 0.1618(3) 0.0505(17) Uani 1 1 d . . . H92A H 0.1007 -0.4989 0.1427 0.061 Uiso 1 1 calc R . . C93 C 0.0593(2) -0.3888(6) 0.1267(4) 0.067(2) Uani 1 1 d . . . H93A H 0.0568 -0.3834 0.0841 0.081 Uiso 1 1 calc R . . C94 C 0.0371(2) -0.3291(7) 0.1559(5) 0.081(3) Uani 1 1 d . . . H94A H 0.0187 -0.2836 0.1328 0.097 Uiso 1 1 calc R . . C95 C 0.0414(2) -0.3347(7) 0.2176(4) 0.076(2) Uani 1 1 d . . . H95A H 0.0265 -0.2910 0.2372 0.091 Uiso 1 1 calc R . . C96 C 0.06712(18) -0.4029(5) 0.2508(3) 0.0548(18) Uani 1 1 d . . . H96A H 0.0698 -0.4077 0.2935 0.066 Uiso 1 1 calc R . . C101 C 0.11763(16) -0.5538(6) 0.3427(3) 0.0459(16) Uani 1 1 d . . . C102 C 0.10017(17) -0.6377(6) 0.3701(3) 0.0520(17) Uani 1 1 d . . . H10C H 0.0893 -0.7041 0.3474 0.062 Uiso 1 1 calc R . . C103 C 0.0986(2) -0.6248(7) 0.4305(3) 0.065(2) Uani 1 1 d . . . H10D H 0.0866 -0.6827 0.4487 0.078 Uiso 1 1 calc R . . C104 C 0.1139(2) -0.5310(10) 0.4637(4) 0.085(3) Uani 1 1 d . . . H10E H 0.1127 -0.5229 0.5049 0.102 Uiso 1 1 calc R . . C105 C 0.1308(3) -0.4499(10) 0.4377(4) 0.107(4) Uani 1 1 d . . . H10F H 0.1418 -0.3851 0.4615 0.129 Uiso 1 1 calc R . . C106 C 0.1328(2) -0.4567(7) 0.3764(3) 0.077(3) Uani 1 1 d . . . H10G H 0.1443 -0.3963 0.3587 0.092 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 0.02243(11) 0.03058(12) 0.01770(9) 0.00032(8) 0.00308(7) -0.00026(9) P1 0.0275(7) 0.0322(8) 0.0185(6) -0.0018(5) 0.0043(5) -0.0029(6) C1B 0.026(3) 0.065(4) 0.029(3) 0.003(3) 0.009(2) 0.002(3) C1 0.028(3) 0.037(3) 0.024(2) 0.001(2) 0.007(2) -0.005(3) C1A 0.036(3) 0.048(4) 0.022(2) 0.004(2) 0.006(2) 0.008(3) Pt2 0.02200(11) 0.03529(13) 0.03430(11) 0.00320(9) 0.00142(9) 0.00125(10) P2 0.0272(7) 0.0342(8) 0.0192(6) 0.0011(5) 0.0055(5) 0.0010(6) C2 0.033(3) 0.044(4) 0.026(3) 0.006(2) 0.008(2) -0.001(3) C2B 0.027(3) 0.066(4) 0.048(3) 0.009(3) 0.012(3) 0.002(3) C2A 0.036(3) 0.035(3) 0.025(3) 0.004(2) 0.009(2) 0.002(3) P3 0.0270(8) 0.0349(9) 0.0445(8) 0.0050(7) 0.0018(6) -0.0005(7) C3 0.030(3) 0.044(4) 0.027(3) 0.000(2) 0.005(2) 0.007(3) C3B 0.041(4) 0.082(6) 0.085(5) 0.024(4) 0.000(4) -0.018(4) C3A 0.062(5) 0.036(3) 0.032(3) 0.008(3) 0.007(3) 0.004(3) P4 0.0295(8) 0.0401(9) 0.0377(8) -0.0012(7) 0.0063(6) 0.0008(7) C4 0.033(3) 0.047(4) 0.038(3) 0.005(3) 0.009(3) 0.002(3) C4B 0.061(6) 0.100(7) 0.183(12) 0.056(8) -0.049(7) -0.045(6) C4A 0.072(5) 0.037(4) 0.054(4) 0.009(3) 0.023(4) 0.004(4) C5 0.030(3) 0.048(4) 0.044(3) 0.003(3) 0.005(3) 0.000(3) C5B 0.33(2) 0.090(7) 0.067(6) 0.002(6) -0.018(9) -0.098(10) C5A 0.056(5) 0.035(4) 0.060(4) -0.007(3) 0.021(3) -0.009(3) C6 0.031(3) 0.044(4) 0.038(3) 0.002(3) 0.001(3) 0.002(3) C6B 0.150(11) 0.100(7) 0.089(7) 0.002(6) 0.017(7) -0.060(7) C6A 0.061(5) 0.061(4) 0.054(4) 0.004(3) 0.017(4) 0.014(4) C7 0.027(3) 0.040(3) 0.039(3) 0.005(3) 0.003(3) 0.003(3) C7B 0.074(7) 0.099(7) 0.106(8) -0.001(6) -0.009(6) -0.014(6) C7A 0.060(5) 0.092(6) 0.056(4) -0.015(4) 0.017(4) -0.007(5) C8 0.038(4) 0.034(3) 0.040(3) 0.005(3) 0.007(3) 0.001(3) C8B 0.074(6) 0.074(6) 0.106(7) 0.013(5) 0.012(5) -0.013(5) C8A 0.068(7) 0.46(2) 0.067(6) -0.013(10) 0.019(6) 0.103(12) C9B 0.097(8) 0.078(6) 0.077(6) -0.008(5) -0.009(5) -0.012(6) C9A 0.053(6) 0.257(16) 0.148(11) 0.086(10) 0.049(7) 0.033(8) C10B 0.085(7) 0.088(6) 0.075(6) -0.010(5) 0.016(5) 0.020(5) C10A 0.096(10) 0.223(15) 0.111(9) -0.024(9) -0.002(8) 0.042(10) C11 0.026(3) 0.027(3) 0.020(2) -0.001(2) 0.006(2) 0.003(2) C11B 0.138(10) 0.079(6) 0.080(6) -0.020(5) 0.025(6) 0.023(7) C11A 0.23(2) 0.190(15) 0.138(13) -0.018(11) 0.039(13) 0.046(14) F12 0.048(2) 0.0344(19) 0.052(2) -0.0063(15) 0.0152(17) -0.0108(17) C12 0.026(3) 0.033(3) 0.028(3) -0.004(2) 0.009(2) -0.007(3) C12B 0.117(9) 0.079(6) 0.086(6) 0.003(5) 0.037(6) 0.030(6) C12A 1.29(9) 0.086(11) 0.088(11) 0.034(9) 0.18(3) 0.21(3) F13 0.085(3) 0.0231(18) 0.071(2) 0.0117(16) 0.024(2) 0.0120(19) C13 0.057(4) 0.026(3) 0.032(3) 0.003(2) 0.018(3) 0.012(3) C13B 0.063(6) 0.103(7) 0.073(5) 0.010(5) 0.028(4) 0.016(5) C13A 0.122(16) 0.68(7) 0.145(17) -0.16(3) 0.053(13) 0.06(3) F14 0.058(3) 0.058(2) 0.065(2) 0.0120(19) -0.002(2) 0.032(2) C14 0.045(4) 0.045(4) 0.032(3) 0.010(3) 0.002(3) 0.014(3) C14B 0.075(6) 0.076(6) 0.056(4) 0.001(4) 0.016(4) 0.026(5) C14A 0.54(6) 0.27(3) 0.159(18) -0.118(17) 0.12(3) -0.04(3) C15 0.029(3) 0.040(3) 0.028(3) 0.002(2) 0.006(2) -0.001(3) F15 0.0256(19) 0.065(2) 0.058(2) 0.0032(18) 0.0034(16) -0.0021(18) C15B 0.083(7) 0.085(6) 0.064(5) 0.002(4) 0.024(5) 0.010(5) C15A 0.083(10) 0.48(4) 0.101(10) 0.080(17) -0.035(8) 0.039(17) F16 0.0309(18) 0.0353(18) 0.0438(18) 0.0072(14) 0.0092(14) -0.0036(15) C16 0.032(3) 0.019(3) 0.025(2) 0.005(2) 0.008(2) 0.003(2) C16B 0.052(5) 0.103(7) 0.074(5) -0.007(5) 0.016(4) 0.001(5) C16A 0.23(2) 0.41(3) 0.145(15) -0.058(18) -0.025(15) 0.13(2) C17B 0.045(5) 0.120(7) 0.065(5) 0.027(5) 0.004(4) -0.005(5) C17A 0.083(8) 0.336(19) 0.060(6) 0.038(9) 0.016(6) -0.028(10) C18B 0.060(5) 0.082(5) 0.054(4) -0.008(4) 0.027(4) -0.020(4) C18A 0.095(8) 0.216(12) 0.058(5) 0.054(7) 0.016(5) 0.019(8) C19B 0.046(4) 0.053(4) 0.046(4) 0.007(3) 0.015(3) -0.005(3) C19A 0.061(5) 0.101(6) 0.054(4) 0.027(4) 0.017(4) -0.012(5) C20B 0.035(3) 0.041(4) 0.053(4) -0.006(3) 0.010(3) -0.007(3) C20A 0.057(5) 0.058(4) 0.047(4) 0.019(3) 0.002(3) 0.000(4) C21 0.031(3) 0.033(3) 0.026(3) -0.001(2) 0.000(2) 0.000(3) C22 0.056(4) 0.047(4) 0.031(3) -0.009(3) 0.010(3) -0.010(3) C23 0.073(5) 0.068(5) 0.036(3) -0.023(3) -0.002(3) -0.018(4) C24 0.059(5) 0.047(4) 0.055(4) -0.015(3) -0.008(4) -0.016(4) C25 0.045(4) 0.051(4) 0.050(4) -0.001(3) 0.008(3) -0.016(3) C26 0.041(4) 0.040(3) 0.035(3) -0.002(3) 0.007(3) -0.014(3) C31 0.032(3) 0.032(3) 0.015(2) -0.002(2) 0.001(2) 0.001(3) C32 0.029(3) 0.037(4) 0.043(3) 0.002(3) 0.008(3) -0.004(3) C33 0.049(4) 0.035(4) 0.046(3) 0.008(3) 0.008(3) 0.005(3) C34 0.031(3) 0.038(4) 0.048(3) 0.004(3) 0.011(3) 0.010(3) C35 0.032(3) 0.048(4) 0.035(3) 0.003(3) 0.009(2) -0.004(3) C36 0.032(3) 0.030(3) 0.031(3) -0.001(2) 0.008(2) 0.000(3) C41 0.043(4) 0.027(3) 0.025(3) 0.001(2) 0.007(2) 0.002(3) C42 0.079(5) 0.046(4) 0.041(3) -0.005(3) 0.033(3) -0.009(4) C43 0.089(6) 0.045(4) 0.044(4) -0.012(3) 0.031(4) -0.004(4) C44 0.070(5) 0.034(4) 0.049(4) -0.011(3) 0.009(4) -0.004(4) C45 0.058(5) 0.036(4) 0.051(4) -0.005(3) 0.016(3) -0.006(3) C46 0.049(4) 0.033(3) 0.045(3) -0.006(3) 0.023(3) 0.001(3) C51 0.034(3) 0.029(3) 0.023(2) 0.000(2) 0.008(2) 0.001(3) C52 0.041(4) 0.038(3) 0.029(3) 0.004(2) 0.011(2) 0.002(3) C53 0.058(4) 0.035(4) 0.046(3) 0.007(3) 0.024(3) 0.008(3) C54 0.059(5) 0.060(5) 0.033(3) 0.015(3) 0.020(3) 0.032(4) C55 0.043(4) 0.060(5) 0.036(3) 0.004(3) -0.002(3) 0.005(3) C56 0.041(4) 0.039(3) 0.033(3) 0.001(3) 0.004(3) -0.002(3) C61 0.028(3) 0.031(3) 0.039(3) 0.000(2) 0.000(2) 0.002(3) F62 0.052(3) 0.090(3) 0.043(2) 0.0070(19) 0.0124(18) 0.018(2) C62 0.038(4) 0.043(4) 0.041(3) 0.000(3) 0.002(3) 0.013(3) F63 0.088(4) 0.118(4) 0.033(2) -0.004(2) -0.004(2) 0.030(3) C63 0.062(5) 0.059(4) 0.039(3) -0.001(3) -0.001(3) 0.015(4) F64 0.066(3) 0.203(6) 0.064(3) -0.005(3) -0.026(2) 0.062(4) C64 0.050(5) 0.092(6) 0.051(4) -0.004(4) -0.017(4) 0.033(5) C65 0.031(4) 0.104(6) 0.066(5) 0.003(4) 0.005(3) 0.034(4) F65 0.042(3) 0.226(6) 0.088(3) 0.003(4) 0.008(2) 0.061(4) F66 0.040(2) 0.101(3) 0.045(2) 0.003(2) 0.0103(17) 0.017(2) C66 0.033(3) 0.052(4) 0.041(3) -0.001(3) 0.004(3) 0.004(3) C71 0.031(3) 0.032(3) 0.048(3) 0.005(3) 0.000(3) 0.002(3) C72 0.039(4) 0.053(4) 0.046(3) 0.011(3) 0.005(3) -0.003(3) C73 0.050(5) 0.072(5) 0.052(4) 0.011(4) -0.012(3) -0.009(4) C74 0.032(4) 0.053(4) 0.072(5) 0.010(4) -0.009(3) -0.004(3) C75 0.029(4) 0.054(4) 0.083(5) -0.003(4) 0.007(3) -0.003(3) C76 0.041(4) 0.041(4) 0.058(4) 0.000(3) 0.008(3) -0.003(3) C81 0.033(3) 0.041(4) 0.047(3) 0.000(3) 0.000(3) 0.006(3) C82 0.043(4) 0.064(5) 0.064(4) 0.000(4) 0.020(3) 0.005(4) C83 0.066(6) 0.097(7) 0.079(5) -0.011(5) 0.036(4) 0.002(5) C84 0.096(8) 0.127(9) 0.074(6) -0.033(6) 0.018(6) 0.044(7) C85 0.091(8) 0.062(6) 0.102(7) -0.030(5) 0.013(6) 0.023(6) C86 0.057(5) 0.042(4) 0.079(5) -0.006(4) 0.003(4) 0.010(4) C91 0.040(4) 0.031(3) 0.052(4) -0.001(3) 0.006(3) -0.004(3) C92 0.050(4) 0.038(4) 0.061(4) 0.009(3) 0.008(3) -0.002(3) C93 0.061(5) 0.050(5) 0.081(5) 0.019(4) -0.007(4) -0.010(4) C94 0.054(5) 0.044(5) 0.138(8) 0.036(5) 0.005(6) 0.006(4) C95 0.069(6) 0.052(5) 0.109(7) 0.005(5) 0.024(5) 0.014(4) C96 0.047(4) 0.037(4) 0.084(5) 0.004(3) 0.021(4) 0.006(3) C101 0.037(4) 0.063(4) 0.038(3) -0.006(3) 0.008(3) 0.004(3) C102 0.042(4) 0.058(4) 0.057(4) 0.001(3) 0.014(3) 0.009(4) C103 0.059(5) 0.090(6) 0.055(4) 0.012(4) 0.030(4) 0.020(5) C104 0.067(6) 0.146(9) 0.048(4) -0.011(5) 0.022(4) 0.003(6) C105 0.111(9) 0.150(9) 0.066(6) -0.057(6) 0.029(6) -0.035(8) C106 0.083(6) 0.094(6) 0.061(5) -0.035(4) 0.030(4) -0.040(5) _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 C1 1.978(5) . ? Pt1 C11 2.081(5) . ? Pt1 P1 2.2947(13) . ? Pt1 P2 2.3031(13) . ? Pt1 Pt2 12.781(3) . ? P1 C31 1.823(6) . ? P1 C21 1.825(5) . ? P1 C1A 1.826(5) . ? C1B C2B 1.510(8) . ? C1B P2 1.832(6) . ? C1 C2 1.222(7) . ? C1A C2A 1.535(7) . ? Pt2 C8 1.992(6) . ? Pt2 C61 2.059(5) . ? Pt2 P3 2.2995(15) . ? Pt2 P4 2.3055(16) . ? P2 C41 1.813(5) . ? P2 C51 1.815(5) . ? C2 C3 1.366(7) . ? C2B C3B 1.522(9) . ? C2A C3A 1.529(7) . ? P3 C81 1.817(6) . ? P3 C71 1.825(6) . ? P3 C20A 1.855(6) . ? C3 C4 1.193(7) . ? C3B C4B 1.516(10) . ? C3A C4A 1.531(8) . ? P4 C101 1.817(6) . ? P4 C91 1.817(6) . ? P4 C20B 1.822(6) . ? C4 C5 1.371(8) . ? C4B C5B 1.310(13) . ? C4A C5A 1.516(8) . ? C5 C6 1.203(8) . ? C5B C6B 1.500(12) . ? C5A C6A 1.503(9) . ? C6 C7 1.358(7) . ? C6B C7B 1.529(12) . ? C6A C7A 1.508(9) . ? C7 C8 1.216(7) . ? C7B C8B 1.427(10) . ? C7A C8A 1.442(10) . ? C8B C9B 1.570(11) . ? C8A C9A 1.309(10) . ? C9B C10B 1.526(11) . ? C9A C10A 1.426(11) . ? C10B C11B 1.492(11) . ? C10A C11A 1.495(12) . ? C11 C12 1.359(7) . ? C11 C16 1.371(7) . ? C11B C12B 1.526(12) . ? C11A C12A 1.436(12) . ? F12 C12 1.358(6) . ? C12 C13 1.363(8) . ? C12B C13B 1.517(11) . ? C12A C13A 1.439(15) . ? F13 C13 1.356(6) . ? C13 C14 1.374(9) . ? C13B C14B 1.508(9) . ? C13A C14A 1.411(15) . ? F14 C14 1.344(6) . ? C14 C15 1.378(8) . ? C14B C15B 1.514(9) . ? C14A C15A 1.433(14) . ? C15 F15 1.349(6) . ? C15 C16 1.376(7) . ? C15B C16B 1.506(10) . ? C15A C16A 1.36(2) . ? F16 C16 1.367(5) . ? C16B C17B 1.474(10) . ? C16A C17A 1.431(18) . ? C17B C18B 1.568(10) . ? C17A C18A 1.529(15) . ? C18B C19B 1.554(8) . ? C18A C19A 1.527(10) . ? C19B C20B 1.528(8) . ? C19A C20A 1.529(10) . ? C21 C26 1.375(8) . ? C21 C22 1.394(7) . ? C22 C23 1.356(8) . ? C23 C24 1.370(10) . ? C24 C25 1.351(9) . ? C25 C26 1.395(8) . ? C31 C32 1.383(7) . ? C31 C36 1.385(7) . ? C32 C33 1.377(8) . ? C33 C34 1.381(8) . ? C34 C35 1.388(8) . ? C35 C36 1.380(8) . ? C41 C46 1.368(8) . ? C41 C42 1.398(8) . ? C42 C43 1.388(8) . ? C43 C44 1.363(10) . ? C44 C45 1.389(9) . ? C45 C46 1.385(7) . ? C51 C52 1.376(7) . ? C51 C56 1.385(7) . ? C52 C53 1.379(7) . ? C53 C54 1.369(9) . ? C54 C55 1.374(8) . ? C55 C56 1.379(7) . ? C61 C62 1.365(8) . ? C61 C66 1.375(8) . ? F62 C62 1.343(7) . ? C62 C63 1.381(8) . ? F63 C63 1.359(7) . ? C63 C64 1.371(10) . ? F64 C64 1.342(7) . ? C64 C65 1.358(10) . ? C65 F65 1.330(8) . ? C65 C66 1.384(8) . ? F66 C66 1.360(7) . ? C71 C72 1.380(8) . ? C71 C76 1.402(8) . ? C72 C73 1.377(8) . ? C73 C74 1.376(10) . ? C74 C75 1.350(9) . ? C75 C76 1.389(8) . ? C81 C82 1.367(9) . ? C81 C86 1.386(8) . ? C82 C83 1.380(10) . ? C83 C84 1.368(11) . ? C84 C85 1.386(13) . ? C85 C86 1.366(11) . ? C91 C92 1.368(8) . ? C91 C96 1.372(9) . ? C92 C93 1.385(9) . ? C93 C94 1.383(11) . ? C94 C95 1.372(11) . ? C95 C96 1.364(10) . ? C101 C106 1.385(9) . ? C101 C102 1.390(9) . ? C102 C103 1.389(9) . ? C103 C104 1.354(10) . ? C104 C105 1.337(12) . ? C105 C106 1.409(10) . ? 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 C1 Pt1 C11 177.87(19) . . ? C1 Pt1 P1 85.41(15) . . ? C11 Pt1 P1 92.47(13) . . ? C1 Pt1 P2 89.21(15) . . ? C11 Pt1 P2 92.90(13) . . ? P1 Pt1 P2 174.40(5) . . ? C1 Pt1 Pt2 12.94(14) . . ? C11 Pt1 Pt2 165.34(13) . . ? P1 Pt1 Pt2 76.40(4) . . ? P2 Pt1 Pt2 98.03(4) . . ? C31 P1 C21 103.8(2) . . ? C31 P1 C1A 107.6(2) . . ? C21 P1 C1A 104.4(2) . . ? C31 P1 Pt1 116.37(15) . . ? C21 P1 Pt1 111.52(19) . . ? C1A P1 Pt1 112.20(17) . . ? C2B C1B P2 116.7(4) . . ? C2 C1 Pt1 174.4(5) . . ? C2A C1A P1 115.5(3) . . ? C8 Pt2 C61 176.6(2) . . ? C8 Pt2 P3 88.98(16) . . ? C61 Pt2 P3 90.84(15) . . ? C8 Pt2 P4 86.11(17) . . ? C61 Pt2 P4 94.26(15) . . ? P3 Pt2 P4 174.04(5) . . ? C8 Pt2 Pt1 7.41(17) . . ? C61 Pt2 Pt1 170.11(16) . . ? P3 Pt2 Pt1 82.96(4) . . ? P4 Pt2 Pt1 92.38(4) . . ? C41 P2 C51 105.3(2) . . ? C41 P2 C1B 103.7(3) . . ? C51 P2 C1B 108.0(3) . . ? C41 P2 Pt1 111.55(18) . . ? C51 P2 Pt1 113.97(17) . . ? C1B P2 Pt1 113.57(17) . . ? C1 C2 C3 176.4(6) . . ? C1B C2B C3B 110.5(5) . . ? C3A C2A C1A 112.3(4) . . ? C81 P3 C71 104.5(3) . . ? C81 P3 C20A 102.0(3) . . ? C71 P3 C20A 107.5(3) . . ? C81 P3 Pt2 113.8(2) . . ? C71 P3 Pt2 114.81(19) . . ? C20A P3 Pt2 113.0(2) . . ? C4 C3 C2 176.3(7) . . ? C4B C3B C2B 114.4(7) . . ? C2A C3A C4A 115.0(5) . . ? C101 P4 C91 104.5(3) . . ? C101 P4 C20B 104.5(3) . . ? C91 P4 C20B 107.3(3) . . ? C101 P4 Pt2 112.2(2) . . ? C91 P4 Pt2 114.79(19) . . ? C20B P4 Pt2 112.8(2) . . ? C3 C4 C5 176.0(7) . . ? C5B C4B C3B 122.5(9) . . ? C5A C4A C3A 114.5(5) . . ? C6 C5 C4 176.0(7) . . ? C4B C5B C6B 120.5(10) . . ? C6A C5A C4A 114.9(6) . . ? C5 C6 C7 178.9(7) . . ? C5B C6B C7B 112.0(9) . . ? C5A C6A C7A 115.2(6) . . ? C8 C7 C6 179.5(7) . . ? C8B C7B C6B 114.0(9) . . ? C8A C7A C6A 120.1(7) . . ? C7 C8 Pt2 175.0(5) . . ? C7B C8B C9B 116.8(9) . . ? C9A C8A C7A 126.5(11) . . ? C10B C9B C8B 110.9(7) . . ? C8A C9A C10A 134.4(12) . . ? C11B C10B C9B 111.0(8) . . ? C9A C10A C11A 114.6(13) . . ? C12 C11 C16 114.1(5) . . ? C12 C11 Pt1 123.0(4) . . ? C16 C11 Pt1 122.9(4) . . ? C10B C11B C12B 112.0(8) . . ? C12A C11A C10A 89.5(14) . . ? F12 C12 C11 119.1(5) . . ? F12 C12 C13 116.6(5) . . ? C11 C12 C13 124.3(5) . . ? C13B C12B C11B 116.6(8) . . ? C11A C12A C13A 97(2) . . ? F13 C13 C12 121.7(6) . . ? F13 C13 C14 118.2(5) . . ? C12 C13 C14 120.1(5) . . ? C14B C13B C12B 115.1(7) . . ? C14A C13A C12A 140(4) . . ? F14 C14 C13 121.4(5) . . ? F14 C14 C15 120.5(6) . . ? C13 C14 C15 118.1(5) . . ? C13B C14B C15B 112.3(7) . . ? C13A C14A C15A 157(3) . . ? F15 C15 C16 121.1(5) . . ? F15 C15 C14 120.0(5) . . ? C16 C15 C14 118.9(5) . . ? C16B C15B C14B 114.5(7) . . ? C16A C15A C14A 136(3) . . ? F16 C16 C11 120.6(4) . . ? F16 C16 C15 114.9(5) . . ? C11 C16 C15 124.5(5) . . ? C17B C16B C15B 113.7(7) . . ? C15A C16A C17A 133(2) . . ? C16B C17B C18B 114.4(7) . . ? C16A C17A C18A 119.1(13) . . ? C19B C18B C17B 113.5(6) . . ? C19A C18A C17A 109.9(10) . . ? C20B C19B C18B 113.5(5) . . ? C18A C19A C20A 107.5(7) . . ? C19B C20B P4 115.0(4) . . ? C19A C20A P3 113.8(5) . . ? C26 C21 C22 118.7(5) . . ? C26 C21 P1 120.2(4) . . ? C22 C21 P1 121.1(5) . . ? C23 C22 C21 120.2(6) . . ? C22 C23 C24 120.7(6) . . ? C25 C24 C23 120.4(6) . . ? C24 C25 C26 119.9(6) . . ? C21 C26 C25 120.1(5) . . ? C32 C31 C36 119.3(5) . . ? C32 C31 P1 119.3(4) . . ? C36 C31 P1 121.2(4) . . ? C33 C32 C31 120.1(6) . . ? C32 C33 C34 121.0(6) . . ? C33 C34 C35 119.1(6) . . ? C36 C35 C34 120.0(6) . . ? C35 C36 C31 120.6(5) . . ? C46 C41 C42 118.8(5) . . ? C46 C41 P2 119.2(4) . . ? C42 C41 P2 122.0(5) . . ? C43 C42 C41 119.4(6) . . ? C44 C43 C42 121.2(6) . . ? C43 C44 C45 119.9(6) . . ? C46 C45 C44 118.9(6) . . ? C41 C46 C45 121.9(6) . . ? C52 C51 C56 118.6(5) . . ? C52 C51 P2 120.0(4) . . ? C56 C51 P2 120.9(4) . . ? C51 C52 C53 120.4(6) . . ? C54 C53 C52 120.7(6) . . ? C53 C54 C55 119.5(6) . . ? C54 C55 C56 120.0(6) . . ? C55 C56 C51 120.7(6) . . ? C62 C61 C66 114.1(5) . . ? C62 C61 Pt2 122.8(5) . . ? C66 C61 Pt2 123.1(4) . . ? F62 C62 C61 119.9(5) . . ? F62 C62 C63 116.1(6) . . ? C61 C62 C63 124.0(6) . . ? F63 C63 C64 119.7(6) . . ? F63 C63 C62 120.9(7) . . ? C64 C63 C62 119.4(6) . . ? F64 C64 C65 121.6(7) . . ? F64 C64 C63 119.2(7) . . ? C65 C64 C63 119.1(6) . . ? F65 C65 C64 119.9(6) . . ? F65 C65 C66 120.8(7) . . ? C64 C65 C66 119.3(7) . . ? F66 C66 C61 120.5(5) . . ? F66 C66 C65 115.4(6) . . ? C61 C66 C65 124.0(6) . . ? C72 C71 C76 118.5(5) . . ? C72 C71 P3 121.9(5) . . ? C76 C71 P3 119.3(5) . . ? C73 C72 C71 120.4(7) . . ? C74 C73 C72 120.4(7) . . ? C75 C74 C73 120.4(6) . . ? C74 C75 C76 120.2(7) . . ? C75 C76 C71 120.0(6) . . ? C82 C81 C86 119.9(7) . . ? C82 C81 P3 119.8(5) . . ? C86 C81 P3 120.3(6) . . ? C81 C82 C83 120.4(7) . . ? C84 C83 C82 119.5(9) . . ? C83 C84 C85 120.4(9) . . ? C86 C85 C84 119.7(8) . . ? C85 C86 C81 120.0(8) . . ? C92 C91 C96 119.2(6) . . ? C92 C91 P4 118.4(5) . . ? C96 C91 P4 121.9(5) . . ? C91 C92 C93 121.6(7) . . ? C94 C93 C92 117.8(8) . . ? C95 C94 C93 120.8(8) . . ? C96 C95 C94 120.0(8) . . ? C95 C96 C91 120.6(8) . . ? C106 C101 C102 118.8(6) . . ? C106 C101 P4 121.7(5) . . ? C102 C101 P4 119.5(5) . . ? C103 C102 C101 120.2(7) . . ? C104 C103 C102 121.0(8) . . ? C105 C104 C103 119.2(8) . . ? C104 C105 C106 122.5(8) . . ? C101 C106 C105 118.2(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 P1 C31 170.8(2) . . . . ? C11 Pt1 P1 C31 -9.4(2) . . . . ? P2 Pt1 P1 C31 -173.2(5) . . . . ? Pt2 Pt1 P1 C31 -179.8(2) . . . . ? C1 Pt1 P1 C21 -70.4(2) . . . . ? C11 Pt1 P1 C21 109.3(2) . . . . ? P2 Pt1 P1 C21 -54.4(6) . . . . ? Pt2 Pt1 P1 C21 -61.02(18) . . . . ? C1 Pt1 P1 C1A 46.3(2) . . . . ? C11 Pt1 P1 C1A -133.9(2) . . . . ? P2 Pt1 P1 C1A 62.3(6) . . . . ? Pt2 Pt1 P1 C1A 55.7(2) . . . . ? C11 Pt1 C1 C2 9(9) . . . . ? P1 Pt1 C1 C2 15(5) . . . . ? P2 Pt1 C1 C2 -163(5) . . . . ? Pt2 Pt1 C1 C2 -30(5) . . . . ? C31 P1 C1A C2A -90.6(4) . . . . ? C21 P1 C1A C2A 159.6(4) . . . . ? Pt1 P1 C1A C2A 38.7(5) . . . . ? C1 Pt1 Pt2 C8 -15.8(15) . . . . ? C11 Pt1 Pt2 C8 169.5(14) . . . . ? P1 Pt1 Pt2 C8 -149.1(13) . . . . ? P2 Pt1 Pt2 C8 31.6(13) . . . . ? C1 Pt1 Pt2 C61 148.5(11) . . . . ? C11 Pt1 Pt2 C61 -26.2(11) . . . . ? P1 Pt1 Pt2 C61 15.3(9) . . . . ? P2 Pt1 Pt2 C61 -164.0(9) . . . . ? C1 Pt1 Pt2 P3 -159.9(7) . . . . ? C11 Pt1 Pt2 P3 25.4(6) . . . . ? P1 Pt1 Pt2 P3 66.87(6) . . . . ? P2 Pt1 Pt2 P3 -112.48(6) . . . . ? C1 Pt1 Pt2 P4 16.4(7) . . . . ? C11 Pt1 Pt2 P4 -158.3(6) . . . . ? P1 Pt1 Pt2 P4 -116.86(5) . . . . ? P2 Pt1 Pt2 P4 63.79(5) . . . . ? C2B C1B P2 C41 168.7(4) . . . . ? C2B C1B P2 C51 -80.0(5) . . . . ? C2B C1B P2 Pt1 47.4(5) . . . . ? C1 Pt1 P2 C41 -86.5(2) . . . . ? C11 Pt1 P2 C41 93.8(2) . . . . ? P1 Pt1 P2 C41 -102.5(5) . . . . ? Pt2 Pt1 P2 C41 -96.00(19) . . . . ? C1 Pt1 P2 C51 154.5(2) . . . . ? C11 Pt1 P2 C51 -25.2(2) . . . . ? P1 Pt1 P2 C51 138.5(5) . . . . ? Pt2 Pt1 P2 C51 145.0(2) . . . . ? C1 Pt1 P2 C1B 30.3(3) . . . . ? C11 Pt1 P2 C1B -149.4(3) . . . . ? P1 Pt1 P2 C1B 14.3(6) . . . . ? Pt2 Pt1 P2 C1B 20.8(2) . . . . ? Pt1 C1 C2 C3 36(14) . . . . ? P2 C1B C2B C3B -159.7(5) . . . . ? P1 C1A C2A C3A -158.9(4) . . . . ? C8 Pt2 P3 C81 -68.8(3) . . . . ? C61 Pt2 P3 C81 107.8(3) . . . . ? P4 Pt2 P3 C81 -103.2(6) . . . . ? Pt1 Pt2 P3 C81 -64.4(2) . . . . ? C8 Pt2 P3 C71 170.9(3) . . . . ? C61 Pt2 P3 C71 -12.5(3) . . . . ? P4 Pt2 P3 C71 136.4(6) . . . . ? Pt1 Pt2 P3 C71 175.2(2) . . . . ? C8 Pt2 P3 C20A 47.0(3) . . . . ? C61 Pt2 P3 C20A -136.4(3) . . . . ? P4 Pt2 P3 C20A 12.6(7) . . . . ? Pt1 Pt2 P3 C20A 51.4(3) . . . . ? C1 C2 C3 C4 7(18) . . . . ? C1B C2B C3B C4B 171.8(7) . . . . ? C1A C2A C3A C4A 179.5(5) . . . . ? C8 Pt2 P4 C101 -65.8(3) . . . . ? C61 Pt2 P4 C101 117.6(3) . . . . ? P3 Pt2 P4 C101 -31.3(6) . . . . ? Pt1 Pt2 P4 C101 -69.8(2) . . . . ? C8 Pt2 P4 C91 175.0(3) . . . . ? C61 Pt2 P4 C91 -1.6(3) . . . . ? P3 Pt2 P4 C91 -150.4(6) . . . . ? Pt1 Pt2 P4 C91 171.1(2) . . . . ? C8 Pt2 P4 C20B 51.8(3) . . . . ? C61 Pt2 P4 C20B -124.8(3) . . . . ? P3 Pt2 P4 C20B 86.3(6) . . . . ? Pt1 Pt2 P4 C20B 47.8(2) . . . . ? C2 C3 C4 C5 22(18) . . . . ? C2B C3B C4B C5B -90.1(14) . . . . ? C2A C3A C4A C5A -60.9(8) . . . . ? C3 C4 C5 C6 -5(18) . . . . ? C3B C4B C5B C6B -176.1(10) . . . . ? C3A C4A C5A C6A -60.6(8) . . . . ? C4 C5 C6 C7 1(45) . . . . ? C4B C5B C6B C7B -161.4(13) . . . . ? C4A C5A C6A C7A -178.2(6) . . . . ? C5 C6 C7 C8 -78(100) . . . . ? C5B C6B C7B C8B -81.9(12) . . . . ? C5A C6A C7A C8A -178.0(10) . . . . ? C6 C7 C8 Pt2 -44(99) . . . . ? C61 Pt2 C8 C7 24(9) . . . . ? P3 Pt2 C8 C7 111(6) . . . . ? P4 Pt2 C8 C7 -73(6) . . . . ? Pt1 Pt2 C8 C7 75(6) . . . . ? C6B C7B C8B C9B 169.0(8) . . . . ? C6A C7A C8A C9A -35(2) . . . . ? C7B C8B C9B C10B -72.9(10) . . . . ? C7A C8A C9A C10A -166.5(15) . . . . ? C8B C9B C10B C11B -177.4(7) . . . . ? C8A C9A C10A C11A -134(2) . . . . ? C1 Pt1 C11 C12 -88(6) . . . . ? P1 Pt1 C11 C12 -94.7(4) . . . . ? P2 Pt1 C11 C12 83.8(4) . . . . ? Pt2 Pt1 C11 C12 -54.5(8) . . . . ? C1 Pt1 C11 C16 91(6) . . . . ? P1 Pt1 C11 C16 85.0(4) . . . . ? P2 Pt1 C11 C16 -96.6(4) . . . . ? Pt2 Pt1 C11 C16 125.1(5) . . . . ? C9B C10B C11B C12B 174.2(7) . . . . ? C9A C10A C11A C12A 98.4(14) . . . . ? C16 C11 C12 F12 -176.3(4) . . . . ? Pt1 C11 C12 F12 3.4(6) . . . . ? C16 C11 C12 C13 2.4(7) . . . . ? Pt1 C11 C12 C13 -177.9(4) . . . . ? C10B C11B C12B C13B -61.5(11) . . . . ? C10A C11A C12A C13A 162.1(16) . . . . ? F12 C12 C13 F13 -2.6(7) . . . . ? C11 C12 C13 F13 178.7(5) . . . . ? F12 C12 C13 C14 176.5(5) . . . . ? C11 C12 C13 C14 -2.2(8) . . . . ? C11B C12B C13B C14B -57.2(11) . . . . ? C11A C12A C13A C14A -174(4) . . . . ? F13 C13 C14 F14 -0.3(8) . . . . ? C12 C13 C14 F14 -179.4(5) . . . . ? F13 C13 C14 C15 -180.0(5) . . . . ? C12 C13 C14 C15 0.9(8) . . . . ? C12B C13B C14B C15B -173.1(7) . . . . ? C12A C13A C14A C15A -95(8) . . . . ? F14 C14 C15 F15 1.3(8) . . . . ? C13 C14 C15 F15 -179.1(5) . . . . ? F14 C14 C15 C16 -179.8(5) . . . . ? C13 C14 C15 C16 -0.1(8) . . . . ? C13B C14B C15B C16B 173.3(7) . . . . ? C13A C14A C15A C16A -132(9) . . . . ? C12 C11 C16 F16 177.7(4) . . . . ? Pt1 C11 C16 F16 -2.0(6) . . . . ? C12 C11 C16 C15 -1.5(7) . . . . ? Pt1 C11 C16 C15 178.8(4) . . . . ? F15 C15 C16 F16 0.2(7) . . . . ? C14 C15 C16 F16 -178.7(4) . . . . ? F15 C15 C16 C11 179.4(5) . . . . ? C14 C15 C16 C11 0.5(8) . . . . ? C14B C15B C16B C17B 65.7(10) . . . . ? C14A C15A C16A C17A 81(4) . . . . ? C15B C16B C17B C18B 175.1(6) . . . . ? C15A C16A C17A C18A 43(4) . . . . ? C16B C17B C18B C19B 172.5(6) . . . . ? C16A C17A C18A C19A -138.8(16) . . . . ? C17B C18B C19B C20B 75.3(8) . . . . ? C17A C18A C19A C20A 175.2(8) . . . . ? C18B C19B C20B P4 -165.1(5) . . . . ? C101 P4 C20B C19B 172.3(5) . . . . ? C91 P4 C20B C19B -77.2(5) . . . . ? Pt2 P4 C20B C19B 50.2(5) . . . . ? C18A C19A C20A P3 -167.1(6) . . . . ? C81 P3 C20A C19A 163.8(5) . . . . ? C71 P3 C20A C19A -86.6(6) . . . . ? Pt2 P3 C20A C19A 41.2(6) . . . . ? C31 P1 C21 C26 123.1(5) . . . . ? C1A P1 C21 C26 -124.3(5) . . . . ? Pt1 P1 C21 C26 -2.9(5) . . . . ? C31 P1 C21 C22 -56.0(5) . . . . ? C1A P1 C21 C22 56.6(5) . . . . ? Pt1 P1 C21 C22 178.0(4) . . . . ? C26 C21 C22 C23 0.4(9) . . . . ? P1 C21 C22 C23 179.5(5) . . . . ? C21 C22 C23 C24 -0.5(11) . . . . ? C22 C23 C24 C25 0.5(12) . . . . ? C23 C24 C25 C26 -0.3(11) . . . . ? C22 C21 C26 C25 -0.3(9) . . . . ? P1 C21 C26 C25 -179.3(5) . . . . ? C24 C25 C26 C21 0.2(10) . . . . ? C21 P1 C31 C32 -31.1(4) . . . . ? C1A P1 C31 C32 -141.4(4) . . . . ? Pt1 P1 C31 C32 91.8(4) . . . . ? C21 P1 C31 C36 153.8(4) . . . . ? C1A P1 C31 C36 43.5(4) . . . . ? Pt1 P1 C31 C36 -83.3(4) . . . . ? C36 C31 C32 C33 -1.1(8) . . . . ? P1 C31 C32 C33 -176.3(4) . . . . ? C31 C32 C33 C34 1.6(8) . . . . ? C32 C33 C34 C35 -1.4(8) . . . . ? C33 C34 C35 C36 0.9(8) . . . . ? C34 C35 C36 C31 -0.5(8) . . . . ? C32 C31 C36 C35 0.6(7) . . . . ? P1 C31 C36 C35 175.7(4) . . . . ? C51 P2 C41 C46 103.1(5) . . . . ? C1B P2 C41 C46 -143.6(5) . . . . ? Pt1 P2 C41 C46 -20.9(5) . . . . ? C51 P2 C41 C42 -77.8(5) . . . . ? C1B P2 C41 C42 35.5(5) . . . . ? Pt1 P2 C41 C42 158.1(4) . . . . ? C46 C41 C42 C43 -0.1(9) . . . . ? P2 C41 C42 C43 -179.1(5) . . . . ? C41 C42 C43 C44 -1.6(11) . . . . ? C42 C43 C44 C45 1.4(11) . . . . ? C43 C44 C45 C46 0.5(10) . . . . ? C42 C41 C46 C45 1.9(9) . . . . ? P2 C41 C46 C45 -179.0(5) . . . . ? C44 C45 C46 C41 -2.2(9) . . . . ? C41 P2 C51 C52 164.8(4) . . . . ? C1B P2 C51 C52 54.5(5) . . . . ? Pt1 P2 C51 C52 -72.6(5) . . . . ? C41 P2 C51 C56 -23.9(5) . . . . ? C1B P2 C51 C56 -134.1(5) . . . . ? Pt1 P2 C51 C56 98.7(5) . . . . ? C56 C51 C52 C53 -0.7(8) . . . . ? P2 C51 C52 C53 170.8(4) . . . . ? C51 C52 C53 C54 -0.5(9) . . . . ? C52 C53 C54 C55 2.1(9) . . . . ? C53 C54 C55 C56 -2.4(10) . . . . ? C54 C55 C56 C51 1.2(10) . . . . ? C52 C51 C56 C55 0.3(9) . . . . ? P2 C51 C56 C55 -171.1(5) . . . . ? C8 Pt2 C61 C62 12(4) . . . . ? P3 Pt2 C61 C62 -74.6(5) . . . . ? P4 Pt2 C61 C62 108.5(5) . . . . ? Pt1 Pt2 C61 C62 -23.5(13) . . . . ? C8 Pt2 C61 C66 -168(3) . . . . ? P3 Pt2 C61 C66 104.9(5) . . . . ? P4 Pt2 C61 C66 -72.0(5) . . . . ? Pt1 Pt2 C61 C66 155.9(7) . . . . ? C66 C61 C62 F62 -179.5(5) . . . . ? Pt2 C61 C62 F62 0.0(8) . . . . ? C66 C61 C62 C63 -0.2(9) . . . . ? Pt2 C61 C62 C63 179.4(5) . . . . ? F62 C62 C63 F63 -0.7(10) . . . . ? C61 C62 C63 F63 180.0(6) . . . . ? F62 C62 C63 C64 178.2(7) . . . . ? C61 C62 C63 C64 -1.1(11) . . . . ? F63 C63 C64 F64 -2.0(12) . . . . ? C62 C63 C64 F64 179.1(7) . . . . ? F63 C63 C64 C65 -179.8(7) . . . . ? C62 C63 C64 C65 1.3(13) . . . . ? F64 C64 C65 F65 0.9(14) . . . . ? C63 C64 C65 F65 178.7(8) . . . . ? F64 C64 C65 C66 -177.9(7) . . . . ? C63 C64 C65 C66 -0.2(13) . . . . ? C62 C61 C66 F66 179.2(5) . . . . ? Pt2 C61 C66 F66 -0.3(8) . . . . ? C62 C61 C66 C65 1.4(10) . . . . ? Pt2 C61 C66 C65 -178.2(6) . . . . ? F65 C65 C66 F66 2.0(11) . . . . ? C64 C65 C66 F66 -179.2(7) . . . . ? F65 C65 C66 C61 179.9(7) . . . . ? C64 C65 C66 C61 -1.2(13) . . . . ? C81 P3 C71 C72 -20.9(6) . . . . ? C20A P3 C71 C72 -128.8(5) . . . . ? Pt2 P3 C71 C72 104.5(5) . . . . ? C81 P3 C71 C76 164.1(5) . . . . ? C20A P3 C71 C76 56.2(5) . . . . ? Pt2 P3 C71 C76 -70.5(5) . . . . ? C76 C71 C72 C73 -0.6(9) . . . . ? P3 C71 C72 C73 -175.6(5) . . . . ? C71 C72 C73 C74 1.0(10) . . . . ? C72 C73 C74 C75 -0.8(11) . . . . ? C73 C74 C75 C76 0.1(11) . . . . ? C74 C75 C76 C71 0.3(10) . . . . ? C72 C71 C76 C75 -0.1(9) . . . . ? P3 C71 C76 C75 175.1(5) . . . . ? C71 P3 C81 C82 124.2(5) . . . . ? C20A P3 C81 C82 -123.9(5) . . . . ? Pt2 P3 C81 C82 -1.8(6) . . . . ? C71 P3 C81 C86 -57.3(5) . . . . ? C20A P3 C81 C86 54.5(6) . . . . ? Pt2 P3 C81 C86 176.6(4) . . . . ? C86 C81 C82 C83 -1.3(10) . . . . ? P3 C81 C82 C83 177.1(5) . . . . ? C81 C82 C83 C84 1.8(12) . . . . ? C82 C83 C84 C85 -1.3(14) . . . . ? C83 C84 C85 C86 0.4(15) . . . . ? C84 C85 C86 C81 0.1(13) . . . . ? C82 C81 C86 C85 0.3(10) . . . . ? P3 C81 C86 C85 -178.1(6) . . . . ? C101 P4 C91 C92 179.2(5) . . . . ? C20B P4 C91 C92 68.6(5) . . . . ? Pt2 P4 C91 C92 -57.5(6) . . . . ? C101 P4 C91 C96 -9.2(6) . . . . ? C20B P4 C91 C96 -119.8(5) . . . . ? Pt2 P4 C91 C96 114.1(5) . . . . ? C96 C91 C92 C93 -0.8(10) . . . . ? P4 C91 C92 C93 171.1(5) . . . . ? C91 C92 C93 C94 -0.3(10) . . . . ? C92 C93 C94 C95 1.8(12) . . . . ? C93 C94 C95 C96 -2.2(13) . . . . ? C94 C95 C96 C91 1.1(12) . . . . ? C92 C91 C96 C95 0.4(10) . . . . ? P4 C91 C96 C95 -171.1(5) . . . . ? C91 P4 C101 C106 -75.6(6) . . . . ? C20B P4 C101 C106 37.0(7) . . . . ? Pt2 P4 C101 C106 159.4(6) . . . . ? C91 P4 C101 C102 103.9(6) . . . . ? C20B P4 C101 C102 -143.5(5) . . . . ? Pt2 P4 C101 C102 -21.1(6) . . . . ? C106 C101 C102 C103 -1.1(10) . . . . ? P4 C101 C102 C103 179.4(5) . . . . ? C101 C102 C103 C104 0.0(11) . . . . ? C102 C103 C104 C105 0.0(14) . . . . ? C103 C104 C105 C106 1.1(16) . . . . ? C102 C101 C106 C105 2.1(12) . . . . ? P4 C101 C106 C105 -178.4(7) . . . . ? C104 C105 C106 C101 -2.2(16) . . . . ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 1.058 _refine_diff_density_min -1.611 _refine_diff_density_rms 0.194 #===END data_ldq11 _database_code_depnum_ccdc_archive 'CCDC 295841' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C97 H100 F10 O5 P4 Pt2' _chemical_formula_weight 2049.83 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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 21.4114(3) _cell_length_b 17.9695(3) _cell_length_c 24.2342(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.8550(10) _cell_angle_gamma 90.00 _cell_volume 9125.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 20654 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4112 _exptl_absorpt_coefficient_mu 3.204 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6450 _exptl_absorpt_correction_T_max 0.6450 _exptl_absorpt_process_details Sclaepack _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39762 _diffrn_reflns_av_R_equivalents 0.0497 _diffrn_reflns_av_sigmaI/netI 0.0793 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 27.49 _reflns_number_total 20905 _reflns_number_gt 13238 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL NT' _computing_publication_material 'SHELXTL NT' _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^)+(0.0452P)^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 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20905 _refine_ls_number_parameters 1063 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0886 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0979 _refine_ls_wR_factor_gt 0.0848 _refine_ls_goodness_of_fit_ref 0.966 _refine_ls_restrained_S_all 0.966 _refine_ls_shift/su_max 0.049 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.825272(9) -0.696013(10) 0.086614(8) 0.04048(6) Uani 1 1 d . . . P1 P 0.80388(7) -0.66493(8) 0.17285(6) 0.0492(3) Uani 1 1 d . . . C1 C 0.8171(2) -0.5902(3) 0.0643(2) 0.0469(12) Uani 1 1 d . . . C1B C 0.7887(2) -0.6802(3) -0.0562(2) 0.0482(13) Uani 1 1 d . . . H1BA H 0.7944 -0.6255 -0.0558 0.058 Uiso 1 1 calc R . . H1BB H 0.7967 -0.6986 -0.0926 0.058 Uiso 1 1 calc R . . C1A C 0.8499(3) -0.5820(3) 0.2009(3) 0.0620(16) Uani 1 1 d . . . H1AA H 0.8958 -0.5946 0.2069 0.074 Uiso 1 1 calc R . . H1AB H 0.8416 -0.5427 0.1716 0.074 Uiso 1 1 calc R . . Pt2 Pt 0.666536(8) -0.074853(10) -0.156031(8) 0.03493(6) Uani 1 1 d . . . P2 P 0.84935(6) -0.71954(7) 0.00018(5) 0.0401(3) Uani 1 1 d . . . C2 C 0.8080(3) -0.5267(3) 0.0472(2) 0.0484(13) Uani 1 1 d . . . C2B C 0.7195(3) -0.6967(3) -0.0542(3) 0.0647(16) Uani 1 1 d . . . H2BA H 0.7130 -0.6883 -0.0154 0.078 Uiso 1 1 calc R . . H2BB H 0.7103 -0.7497 -0.0637 0.078 Uiso 1 1 calc R . . C2A C 0.8372(3) -0.5498(3) 0.2549(2) 0.0730(18) Uani 1 1 d . . . H2AA H 0.8382 -0.5900 0.2830 0.088 Uiso 1 1 calc R . . H2AB H 0.7942 -0.5269 0.2478 0.088 Uiso 1 1 calc R . . P3 P 0.60949(6) -0.05652(7) -0.08572(5) 0.0365(3) Uani 1 1 d . . . C3 C 0.7930(3) -0.4575(3) 0.0249(2) 0.0479(13) Uani 1 1 d . . . C3A C 0.8879(4) -0.4905(4) 0.2784(3) 0.100(3) Uani 1 1 d . . . H3AA H 0.8754 -0.4662 0.3111 0.120 Uiso 1 1 calc R . . H3AB H 0.9290 -0.5162 0.2924 0.120 Uiso 1 1 calc R . . C3B C 0.6722(3) -0.6476(4) -0.0955(3) 0.080(2) Uani 1 1 d . . . H3BA H 0.6844 -0.6473 -0.1327 0.096 Uiso 1 1 calc R . . H3BB H 0.6287 -0.6690 -0.1005 0.096 Uiso 1 1 calc R . . P4 P 0.71641(6) -0.11145(8) -0.22682(5) 0.0438(3) Uani 1 1 d . . . C4 C 0.7789(3) -0.3977(3) 0.0032(2) 0.0500(13) Uani 1 1 d . . . C4A C 0.8986(3) -0.4314(4) 0.2381(3) 0.086(2) Uani 1 1 d . . . H4AA H 0.9327 -0.3971 0.2566 0.104 Uiso 1 1 calc R . . H4AB H 0.9118 -0.4541 0.2050 0.104 Uiso 1 1 calc R . . C4B C 0.6717(4) -0.5702(4) -0.0743(3) 0.099(3) Uani 1 1 d . . . H4BA H 0.6605 -0.5698 -0.0366 0.118 Uiso 1 1 calc R . . H4BB H 0.7143 -0.5472 -0.0711 0.118 Uiso 1 1 calc R . . C5 C 0.7614(3) -0.3338(3) -0.0246(2) 0.0508(13) Uani 1 1 d . . . O5A O 0.8401(2) -0.3916(3) 0.2205(2) 0.0908(14) Uani 1 1 d . . . O5B O 0.6250(2) -0.5300(3) -0.1139(2) 0.0960(16) Uani 1 1 d . . . C6 C 0.7444(2) -0.2790(3) -0.0541(2) 0.0470(13) Uani 1 1 d . . . C6B C 0.6210(4) -0.4519(4) -0.1021(4) 0.114(3) Uani 1 1 d . . . H6BA H 0.5975 -0.4256 -0.1360 0.136 Uiso 1 1 calc R . . H6BB H 0.6644 -0.4303 -0.0917 0.136 Uiso 1 1 calc R . . C6A C 0.8339(4) -0.3490(6) 0.1688(4) 0.115(3) Uani 1 1 d . . . H6AA H 0.7893 -0.3312 0.1574 0.138 Uiso 1 1 calc R . . H6AB H 0.8424 -0.3822 0.1386 0.138 Uiso 1 1 calc R . . C7 C 0.7243(2) -0.2180(3) -0.0867(2) 0.0466(12) Uani 1 1 d . . . C7A C 0.8765(4) -0.2856(5) 0.1735(4) 0.116(3) Uani 1 1 d . . . H7AA H 0.9213 -0.3027 0.1838 0.139 Uiso 1 1 calc R . . H7AB H 0.8684 -0.2518 0.2035 0.139 Uiso 1 1 calc R . . C7B C 0.5841(5) -0.4423(5) -0.0504(4) 0.130(4) Uani 1 1 d . . . H7BA H 0.5458 -0.4746 -0.0565 0.156 Uiso 1 1 calc R . . H7BB H 0.6125 -0.4569 -0.0144 0.156 Uiso 1 1 calc R . . C8 C 0.7050(2) -0.1636(3) -0.1140(2) 0.0429(12) Uani 1 1 d . . . C8B C 0.5651(4) -0.3632(4) -0.0479(4) 0.111(3) Uani 1 1 d . . . H8BA H 0.5368 -0.3492 -0.0840 0.134 Uiso 1 1 calc R . . H8BB H 0.6036 -0.3314 -0.0428 0.134 Uiso 1 1 calc R . . C8A C 0.8652(4) -0.2424(6) 0.1150(5) 0.158(5) Uani 1 1 d . . . H8AA H 0.8600 -0.2798 0.0845 0.190 Uiso 1 1 calc R . . H8AB H 0.8243 -0.2151 0.1106 0.190 Uiso 1 1 calc R . . C9B C 0.5304(4) -0.3484(5) 0.0005(4) 0.105(3) Uani 1 1 d . . . H9BA H 0.5175 -0.2954 -0.0007 0.126 Uiso 1 1 calc R . . H9BB H 0.4911 -0.3789 -0.0056 0.126 Uiso 1 1 calc R . . C9A C 0.9095(6) -0.1946(7) 0.1071(4) 0.154(5) Uani 1 1 d . . . H9AA H 0.9502 -0.2219 0.1101 0.185 Uiso 1 1 calc R . . H9AB H 0.9156 -0.1576 0.1380 0.185 Uiso 1 1 calc R . . C10B C 0.5690(4) -0.3651(5) 0.0571(4) 0.103(3) Uani 1 1 d . . . H10A H 0.5802 -0.4187 0.0592 0.124 Uiso 1 1 calc R . . H10B H 0.5431 -0.3552 0.0858 0.124 Uiso 1 1 calc R . . C10A C 0.8957(5) -0.1534(5) 0.0516(3) 0.121(3) Uani 1 1 d . . . H10C H 0.9245 -0.1098 0.0545 0.145 Uiso 1 1 calc R . . H10D H 0.8514 -0.1345 0.0449 0.145 Uiso 1 1 calc R . . C11 C 0.8281(2) -0.8076(3) 0.1056(2) 0.0412(11) Uani 1 1 d . . . C11A C 0.9038(3) -0.1996(4) 0.0012(3) 0.0770(19) Uani 1 1 d . . . H11A H 0.9443 -0.2279 0.0102 0.092 Uiso 1 1 calc R . . H11B H 0.8681 -0.2355 -0.0087 0.092 Uiso 1 1 calc R . . C11B C 0.6292(4) -0.3199(4) 0.0709(3) 0.088(2) Uani 1 1 d . . . H11C H 0.6542 -0.3346 0.1084 0.105 Uiso 1 1 calc R . . H11D H 0.6556 -0.3295 0.0426 0.105 Uiso 1 1 calc R . . C12 C 0.8822(3) -0.8488(3) 0.1230(3) 0.0592(15) Uani 1 1 d . . . F12 F 0.94012(15) -0.8151(2) 0.1289(2) 0.0961(14) Uani 1 1 d . . . O12A O 0.90420(19) -0.1498(2) -0.04492(18) 0.0671(11) Uani 1 1 d . . . O12B O 0.6136(2) -0.2422(2) 0.07112(19) 0.0722(12) Uani 1 1 d . . . F13 F 0.93742(19) -0.9628(2) 0.1464(3) 0.134(2) Uani 1 1 d . . . C13 C 0.8822(3) -0.9246(3) 0.1325(3) 0.0747(19) Uani 1 1 d . . . C13A C 0.9099(3) -0.1860(3) -0.0958(3) 0.0611(15) Uani 1 1 d . . . H13A H 0.8745 -0.2217 -0.1072 0.073 Uiso 1 1 calc R . . H13B H 0.9507 -0.2137 -0.0901 0.073 Uiso 1 1 calc R . . C13B C 0.6698(3) -0.1990(3) 0.0859(3) 0.0607(16) Uani 1 1 d . . . H13C H 0.6973 -0.2066 0.0581 0.073 Uiso 1 1 calc R . . H13D H 0.6942 -0.2138 0.1235 0.073 Uiso 1 1 calc R . . C14 C 0.8257(3) -0.9612(3) 0.1265(3) 0.0634(16) Uani 1 1 d . . . F14 F 0.8246(2) -1.03484(19) 0.13698(19) 0.1010(14) Uani 1 1 d . . . C14B C 0.6503(3) -0.1185(3) 0.0864(2) 0.0548(14) Uani 1 1 d . . . H14A H 0.6893 -0.0879 0.0974 0.066 Uiso 1 1 calc R . . H14B H 0.6248 -0.1120 0.1159 0.066 Uiso 1 1 calc R . . C14A C 0.9080(2) -0.1283(3) -0.1406(3) 0.0604(16) Uani 1 1 d . . . H14C H 0.9224 -0.1514 -0.1730 0.072 Uiso 1 1 calc R . . H14D H 0.9388 -0.0884 -0.1256 0.072 Uiso 1 1 calc R . . C15 C 0.7704(3) -0.9227(3) 0.1105(3) 0.0569(15) Uani 1 1 d . . . F15 F 0.71382(18) -0.9584(2) 0.1037(2) 0.0982(13) Uani 1 1 d . . . C15B C 0.6115(3) -0.0887(3) 0.0305(2) 0.0499(13) Uani 1 1 d . . . H15A H 0.5732 -0.1202 0.0184 0.060 Uiso 1 1 calc R . . H15B H 0.5970 -0.0375 0.0364 0.060 Uiso 1 1 calc R . . C15A C 0.8420(2) -0.0928(3) -0.1620(2) 0.0586(15) Uani 1 1 d . . . H15C H 0.8216 -0.0830 -0.1296 0.070 Uiso 1 1 calc R . . H15D H 0.8474 -0.0445 -0.1802 0.070 Uiso 1 1 calc R . . F16 F 0.71580(15) -0.81282(18) 0.08358(19) 0.0837(12) Uani 1 1 d . . . C16 C 0.7728(2) -0.8486(3) 0.0997(2) 0.0469(12) Uani 1 1 d . . . C16B C 0.6500(2) -0.0876(3) -0.01586(19) 0.0433(12) Uani 1 1 d . . . H16A H 0.6661 -0.1386 -0.0196 0.052 Uiso 1 1 calc R . . H16B H 0.6876 -0.0552 -0.0032 0.052 Uiso 1 1 calc R . . C16A C 0.7992(2) -0.1419(3) -0.2035(2) 0.0536(14) Uani 1 1 d . . . H16C H 0.7989 -0.1920 -0.1866 0.064 Uiso 1 1 calc R . . H16D H 0.8183 -0.1470 -0.2373 0.064 Uiso 1 1 calc R . . C21 C 0.8263(3) -0.7373(3) 0.2249(2) 0.0604(15) Uani 1 1 d . . . C22 C 0.7826(3) -0.7934(3) 0.2317(3) 0.0686(17) Uani 1 1 d . . . H22A H 0.7386 -0.7881 0.2150 0.082 Uiso 1 1 calc R . . C23 C 0.8042(4) -0.8573(4) 0.2634(3) 0.088(2) Uani 1 1 d . . . H23A H 0.7751 -0.8952 0.2686 0.105 Uiso 1 1 calc R . . C24 C 0.8682(5) -0.8640(4) 0.2866(3) 0.102(3) Uani 1 1 d . . . H24A H 0.8838 -0.9083 0.3060 0.122 Uiso 1 1 calc R . . C25 C 0.9101(5) -0.8065(5) 0.2820(4) 0.123(3) Uani 1 1 d . . . H25A H 0.9533 -0.8097 0.3015 0.148 Uiso 1 1 calc R . . C26 C 0.8895(4) -0.7448(4) 0.2493(3) 0.092(2) Uani 1 1 d . . . H26A H 0.9191 -0.7076 0.2438 0.110 Uiso 1 1 calc R . . C31 C 0.7211(3) -0.6393(3) 0.1713(3) 0.0573(15) Uani 1 1 d . . . C32 C 0.6974(3) -0.6340(4) 0.2212(3) 0.081(2) Uani 1 1 d . . . H32A H 0.7226 -0.6503 0.2560 0.097 Uiso 1 1 calc R . . C33 C 0.6359(4) -0.6045(5) 0.2190(4) 0.098(3) Uani 1 1 d . . . H33A H 0.6206 -0.6000 0.2530 0.118 Uiso 1 1 calc R . . C34 C 0.5980(4) -0.5822(4) 0.1699(4) 0.098(3) Uani 1 1 d . . . H34A H 0.5566 -0.5630 0.1693 0.118 Uiso 1 1 calc R . . C35 C 0.6213(4) -0.5882(4) 0.1202(4) 0.094(2) Uani 1 1 d . . . H35A H 0.5954 -0.5733 0.0853 0.113 Uiso 1 1 calc R . . C36 C 0.6826(3) -0.6160(4) 0.1217(3) 0.0692(17) Uani 1 1 d . . . H36A H 0.6980 -0.6190 0.0877 0.083 Uiso 1 1 calc R . . C41 C 0.9225(2) -0.6731(3) -0.0100(2) 0.0459(12) Uani 1 1 d . . . C42 C 0.9618(3) -0.6398(3) 0.0357(3) 0.0622(16) Uani 1 1 d . . . H42A H 0.9518 -0.6421 0.0720 0.075 Uiso 1 1 calc R . . C43 C 1.0158(3) -0.6030(4) 0.0277(4) 0.090(2) Uani 1 1 d . . . H43A H 1.0440 -0.5816 0.0591 0.108 Uiso 1 1 calc R . . C44 C 1.0291(4) -0.5970(4) -0.0245(5) 0.097(3) Uani 1 1 d . . . H44A H 1.0656 -0.5697 -0.0295 0.117 Uiso 1 1 calc R . . C45 C 0.9908(3) -0.6298(4) -0.0700(4) 0.087(2) Uani 1 1 d . . . H45A H 1.0006 -0.6256 -0.1064 0.104 Uiso 1 1 calc R . . C46 C 0.9370(3) -0.6697(3) -0.0628(3) 0.0600(15) Uani 1 1 d . . . H46A H 0.9107 -0.6941 -0.0938 0.072 Uiso 1 1 calc R . . C51 C 0.8602(2) -0.8164(3) -0.0165(2) 0.0439(12) Uani 1 1 d . . . C52 C 0.8092(3) -0.8637(3) -0.0342(2) 0.0554(14) Uani 1 1 d . . . H52A H 0.7669 -0.8447 -0.0407 0.066 Uiso 1 1 calc R . . C53 C 0.8192(3) -0.9391(3) -0.0425(3) 0.0628(16) Uani 1 1 d . . . H53A H 0.7838 -0.9712 -0.0544 0.075 Uiso 1 1 calc R . . C54 C 0.8792(3) -0.9668(3) -0.0338(3) 0.0717(18) Uani 1 1 d . . . H54A H 0.8858 -1.0182 -0.0399 0.086 Uiso 1 1 calc R . . C55 C 0.9304(3) -0.9209(3) -0.0163(3) 0.087(2) Uani 1 1 d . . . H55A H 0.9725 -0.9406 -0.0096 0.104 Uiso 1 1 calc R . . C56 C 0.9210(3) -0.8469(3) -0.0084(3) 0.0705(18) Uani 1 1 d . . . H56A H 0.9570 -0.8154 0.0030 0.085 Uiso 1 1 calc R . . C61 C 0.6260(2) 0.0177(3) -0.20018(19) 0.0379(11) Uani 1 1 d . . . F62 F 0.69242(16) 0.10151(17) -0.13981(14) 0.0648(9) Uani 1 1 d . . . C62 C 0.6455(2) 0.0896(3) -0.1858(2) 0.0454(12) Uani 1 1 d . . . F63 F 0.64042(19) 0.22092(18) -0.19663(19) 0.0933(13) Uani 1 1 d . . . C63 C 0.6209(3) 0.1529(3) -0.2134(3) 0.0632(16) Uani 1 1 d . . . C64 C 0.5734(3) 0.1444(4) -0.2614(3) 0.077(2) Uani 1 1 d . . . F64 F 0.5473(2) 0.2044(2) -0.2913(2) 0.1229(18) Uani 1 1 d . . . C65 C 0.5523(3) 0.0737(4) -0.2792(3) 0.0717(19) Uani 1 1 d . . . F65 F 0.50612(19) 0.0651(3) -0.32560(18) 0.1079(15) Uani 1 1 d . . . F66 F 0.55518(15) -0.05382(19) -0.26706(14) 0.0681(9) Uani 1 1 d . . . C66 C 0.5789(3) 0.0143(3) -0.2472(2) 0.0529(14) Uani 1 1 d . . . C71 C 0.5373(2) -0.1124(3) -0.1023(2) 0.0403(11) Uani 1 1 d . . . C72 C 0.4819(2) -0.0944(3) -0.0840(2) 0.0518(14) Uani 1 1 d . . . H72A H 0.4812 -0.0513 -0.0615 0.062 Uiso 1 1 calc R . . C73 C 0.4281(3) -0.1375(4) -0.0979(3) 0.0607(16) Uani 1 1 d . . . H73A H 0.3906 -0.1233 -0.0852 0.073 Uiso 1 1 calc R . . C74 C 0.4274(3) -0.2009(4) -0.1299(3) 0.0647(17) Uani 1 1 d . . . H74A H 0.3898 -0.2302 -0.1401 0.078 Uiso 1 1 calc R . . C75 C 0.4833(3) -0.2209(3) -0.1467(3) 0.0678(17) Uani 1 1 d . . . H75A H 0.4842 -0.2654 -0.1677 0.081 Uiso 1 1 calc R . . C76 C 0.5375(3) -0.1775(3) -0.1337(2) 0.0570(15) Uani 1 1 d . . . H76A H 0.5751 -0.1919 -0.1461 0.068 Uiso 1 1 calc R . . C81 C 0.5833(2) 0.0386(3) -0.0776(2) 0.0440(12) Uani 1 1 d . . . C82 C 0.6176(3) 0.0861(3) -0.0375(2) 0.0521(14) Uani 1 1 d . . . H82A H 0.6531 0.0677 -0.0109 0.062 Uiso 1 1 calc R . . C83 C 0.6005(4) 0.1598(3) -0.0362(3) 0.0698(18) Uani 1 1 d . . . H83A H 0.6246 0.1920 -0.0088 0.084 Uiso 1 1 calc R . . C84 C 0.5500(4) 0.1868(3) -0.0730(3) 0.076(2) Uani 1 1 d . . . H84A H 0.5387 0.2377 -0.0712 0.091 Uiso 1 1 calc R . . C85 C 0.5146(3) 0.1415(4) -0.1134(3) 0.0707(19) Uani 1 1 d . . . H85A H 0.4789 0.1607 -0.1394 0.085 Uiso 1 1 calc R . . C86 C 0.5320(3) 0.0668(3) -0.1157(3) 0.0577(15) Uani 1 1 d . . . H86A H 0.5082 0.0352 -0.1437 0.069 Uiso 1 1 calc R . . C91 C 0.7132(2) -0.0421(3) -0.2825(2) 0.0478(13) Uani 1 1 d . . . C92 C 0.6750(3) -0.0530(3) -0.3350(2) 0.0552(14) Uani 1 1 d . . . H92A H 0.6539 -0.0993 -0.3439 0.066 Uiso 1 1 calc R . . C93 C 0.6669(3) 0.0036(3) -0.3753(3) 0.0703(18) Uani 1 1 d . . . H93A H 0.6402 -0.0039 -0.4113 0.084 Uiso 1 1 calc R . . C94 C 0.6979(4) 0.0705(4) -0.3624(3) 0.089(2) Uani 1 1 d . . . H94A H 0.6926 0.1095 -0.3895 0.107 Uiso 1 1 calc R . . C95 C 0.7364(4) 0.0804(4) -0.3102(3) 0.084(2) Uani 1 1 d . . . H95A H 0.7579 0.1265 -0.3015 0.101 Uiso 1 1 calc R . . C96 C 0.7447(3) 0.0246(3) -0.2702(3) 0.0669(17) Uani 1 1 d . . . H96A H 0.7718 0.0322 -0.2343 0.080 Uiso 1 1 calc R . . C101 C 0.6788(3) -0.1951(3) -0.2619(2) 0.0492(13) Uani 1 1 d . . . C102 C 0.7102(3) -0.2425(3) -0.2927(2) 0.0612(16) Uani 1 1 d . . . H10E H 0.7527 -0.2317 -0.2960 0.073 Uiso 1 1 calc R . . C103 C 0.6800(4) -0.3051(3) -0.3186(3) 0.0708(18) Uani 1 1 d . . . H10F H 0.7027 -0.3371 -0.3387 0.085 Uiso 1 1 calc R . . C104 C 0.6192(4) -0.3221(4) -0.3161(3) 0.0784(19) Uani 1 1 d . . . H10G H 0.5990 -0.3649 -0.3349 0.094 Uiso 1 1 calc R . . C105 C 0.5873(3) -0.2769(4) -0.2861(3) 0.084(2) Uani 1 1 d . . . H10H H 0.5447 -0.2885 -0.2837 0.100 Uiso 1 1 calc R . . C106 C 0.6172(3) -0.2128(3) -0.2586(3) 0.0659(17) Uani 1 1 d . . . H10I H 0.5946 -0.1818 -0.2378 0.079 Uiso 1 1 calc R . . O200 O 0.5193(4) -0.5591(7) -0.1872(6) 0.281(7) Uani 1 1 d . . . H20D H 0.5444 -0.5510 -0.1558 0.422 Uiso 1 1 d R . . C200 C 0.5581(10) -0.5463(15) -0.2352(6) 0.43(2) Uani 1 1 d . . . H20A H 0.5302 -0.5314 -0.2697 0.643 Uiso 1 1 d R . . H20B H 0.5923 -0.5111 -0.2257 0.643 Uiso 1 1 d R . . H20C H 0.5752 -0.5947 -0.2399 0.643 Uiso 1 1 d 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 0.05212(12) 0.02941(10) 0.03851(12) 0.00286(8) 0.00609(9) 0.00181(9) P1 0.0636(9) 0.0415(8) 0.0422(8) -0.0008(6) 0.0103(7) -0.0047(7) C1 0.060(3) 0.044(3) 0.037(3) 0.000(2) 0.011(2) 0.009(3) C1B 0.055(3) 0.039(3) 0.049(3) 0.002(2) 0.006(2) 0.011(2) C1A 0.067(4) 0.051(4) 0.065(4) -0.001(3) 0.005(3) 0.002(3) Pt2 0.03757(10) 0.03591(11) 0.03263(11) 0.00504(8) 0.01025(7) 0.00471(8) P2 0.0490(7) 0.0302(6) 0.0393(7) 0.0025(5) 0.0052(6) 0.0020(6) C2 0.066(3) 0.037(3) 0.042(3) 0.000(2) 0.010(3) 0.003(3) C2B 0.057(3) 0.055(4) 0.073(4) 0.008(3) -0.007(3) 0.003(3) C2A 0.109(5) 0.059(4) 0.045(4) -0.009(3) 0.003(3) 0.003(4) P3 0.0378(6) 0.0360(7) 0.0377(7) 0.0040(5) 0.0123(5) 0.0047(5) C3 0.062(3) 0.041(3) 0.040(3) -0.003(2) 0.007(2) 0.008(3) C3A 0.132(7) 0.062(5) 0.075(5) -0.024(4) -0.047(5) 0.020(4) C3B 0.064(4) 0.067(4) 0.100(6) -0.013(4) -0.004(4) 0.008(3) P4 0.0473(7) 0.0508(8) 0.0353(7) 0.0021(6) 0.0130(6) 0.0058(6) C4 0.071(4) 0.034(3) 0.045(3) 0.002(2) 0.011(3) 0.005(3) C4A 0.068(4) 0.078(5) 0.101(6) -0.020(4) -0.011(4) -0.007(4) C4B 0.103(6) 0.087(6) 0.087(6) -0.018(4) -0.022(4) 0.040(5) C5 0.065(3) 0.034(3) 0.055(4) 0.001(3) 0.017(3) 0.010(3) O5A 0.100(4) 0.087(4) 0.086(4) 0.011(3) 0.019(3) 0.005(3) O5B 0.092(3) 0.076(3) 0.103(4) -0.010(3) -0.019(3) 0.033(3) C6 0.057(3) 0.037(3) 0.049(3) 0.000(3) 0.016(3) 0.007(3) C6B 0.141(8) 0.066(5) 0.119(7) -0.009(5) -0.009(6) 0.025(5) C6A 0.119(7) 0.133(8) 0.092(7) 0.028(6) 0.018(5) -0.003(6) C7 0.053(3) 0.042(3) 0.048(3) 0.002(3) 0.018(3) 0.007(3) C7A 0.120(7) 0.113(7) 0.118(8) 0.038(6) 0.032(6) -0.002(6) C7B 0.136(8) 0.099(7) 0.148(9) -0.049(6) 0.014(7) 0.029(6) C8 0.045(3) 0.047(3) 0.041(3) 0.003(2) 0.020(2) 0.004(2) C8B 0.122(7) 0.082(6) 0.116(7) -0.011(5) -0.007(6) 0.028(5) C8A 0.095(7) 0.148(10) 0.209(13) 0.101(9) -0.020(7) -0.034(6) C9B 0.109(6) 0.080(6) 0.124(8) -0.025(5) 0.021(6) 0.004(5) C9A 0.182(11) 0.189(12) 0.103(8) 0.053(8) 0.057(8) 0.077(10) C10B 0.101(6) 0.083(6) 0.121(8) -0.004(5) 0.015(5) -0.004(5) C10A 0.188(9) 0.117(7) 0.068(5) 0.028(5) 0.055(6) 0.056(7) C11 0.047(3) 0.036(3) 0.039(3) 0.002(2) 0.004(2) 0.001(2) C11A 0.082(5) 0.067(4) 0.079(5) 0.027(4) 0.010(4) 0.011(4) C11B 0.103(6) 0.062(4) 0.103(6) 0.001(4) 0.032(5) 0.014(4) C12 0.047(3) 0.046(3) 0.080(4) 0.014(3) 0.002(3) -0.003(3) F12 0.0472(19) 0.069(2) 0.158(4) 0.031(2) -0.010(2) -0.0040(18) O12A 0.082(3) 0.053(2) 0.066(3) 0.003(2) 0.016(2) 0.010(2) O12B 0.077(3) 0.053(3) 0.089(3) 0.007(2) 0.022(2) 0.001(2) F13 0.081(3) 0.072(3) 0.229(6) 0.051(3) -0.012(3) 0.024(2) C13 0.064(4) 0.052(4) 0.102(6) 0.018(4) 0.000(4) 0.024(3) C13A 0.059(3) 0.056(4) 0.069(4) -0.007(3) 0.014(3) -0.001(3) C13B 0.058(3) 0.064(4) 0.059(4) 0.015(3) 0.010(3) -0.002(3) C14 0.076(4) 0.030(3) 0.081(5) 0.016(3) 0.010(3) 0.001(3) F14 0.124(3) 0.037(2) 0.138(4) 0.023(2) 0.018(3) 0.001(2) C14B 0.070(4) 0.060(4) 0.035(3) 0.002(3) 0.013(3) -0.014(3) C14A 0.038(3) 0.074(4) 0.071(4) 0.002(3) 0.016(3) 0.002(3) C15 0.061(3) 0.040(3) 0.071(4) -0.002(3) 0.017(3) -0.012(3) F15 0.080(2) 0.052(2) 0.161(4) 0.009(2) 0.022(3) -0.026(2) C15B 0.061(3) 0.050(3) 0.044(3) 0.006(2) 0.025(3) 0.003(3) C15A 0.050(3) 0.069(4) 0.060(4) -0.004(3) 0.020(3) 0.001(3) F16 0.0463(18) 0.056(2) 0.145(4) 0.017(2) 0.009(2) -0.0041(16) C16 0.045(3) 0.042(3) 0.052(3) 0.004(2) 0.008(2) -0.001(3) C16B 0.054(3) 0.043(3) 0.034(3) 0.007(2) 0.011(2) 0.004(2) C16A 0.050(3) 0.064(4) 0.050(3) -0.011(3) 0.016(3) 0.003(3) C21 0.087(4) 0.057(4) 0.035(3) 0.006(3) 0.006(3) 0.003(3) C22 0.097(5) 0.057(4) 0.054(4) 0.002(3) 0.021(3) -0.006(4) C23 0.125(7) 0.063(5) 0.077(5) 0.012(4) 0.025(5) -0.005(4) C24 0.140(8) 0.071(5) 0.084(6) 0.031(4) 0.000(5) 0.005(5) C25 0.137(8) 0.102(7) 0.104(7) 0.034(5) -0.039(6) -0.003(6) C26 0.107(6) 0.066(5) 0.085(5) 0.031(4) -0.023(4) -0.007(4) C31 0.063(4) 0.051(3) 0.060(4) -0.006(3) 0.016(3) -0.005(3) C32 0.087(5) 0.080(5) 0.081(5) -0.003(4) 0.029(4) -0.006(4) C33 0.096(6) 0.101(6) 0.110(7) -0.024(5) 0.046(5) 0.005(5) C34 0.082(5) 0.082(6) 0.127(8) -0.009(5) 0.014(5) 0.010(4) C35 0.081(5) 0.093(6) 0.108(7) 0.005(5) 0.017(5) 0.008(4) C36 0.055(4) 0.072(4) 0.081(5) 0.007(4) 0.014(3) 0.006(3) C41 0.054(3) 0.032(3) 0.052(3) 0.004(2) 0.011(3) 0.002(2) C42 0.061(4) 0.053(4) 0.074(4) -0.014(3) 0.016(3) -0.006(3) C43 0.065(4) 0.068(5) 0.141(8) -0.020(5) 0.031(5) -0.019(4) C44 0.074(5) 0.057(5) 0.172(10) 0.001(5) 0.053(6) -0.013(4) C45 0.078(5) 0.071(5) 0.124(7) 0.048(5) 0.049(5) 0.018(4) C46 0.061(4) 0.059(4) 0.061(4) 0.014(3) 0.015(3) 0.006(3) C51 0.058(3) 0.037(3) 0.035(3) 0.003(2) 0.006(2) 0.007(2) C52 0.061(3) 0.040(3) 0.061(4) -0.001(3) 0.004(3) 0.002(3) C53 0.082(4) 0.036(3) 0.070(4) -0.004(3) 0.013(3) -0.009(3) C54 0.100(5) 0.034(3) 0.078(5) -0.006(3) 0.009(4) 0.017(3) C55 0.079(5) 0.042(4) 0.132(7) -0.009(4) 0.007(4) 0.021(3) C56 0.058(4) 0.046(3) 0.102(5) -0.010(3) 0.003(3) 0.007(3) C61 0.039(3) 0.043(3) 0.034(3) 0.008(2) 0.011(2) 0.005(2) F62 0.072(2) 0.054(2) 0.068(2) -0.0041(16) 0.0126(18) -0.0150(17) C62 0.049(3) 0.042(3) 0.049(3) 0.011(2) 0.019(3) -0.001(2) F63 0.107(3) 0.0365(19) 0.147(4) 0.017(2) 0.049(3) -0.002(2) C63 0.071(4) 0.039(3) 0.088(5) 0.015(3) 0.035(4) 0.004(3) C64 0.078(5) 0.060(4) 0.098(6) 0.041(4) 0.030(4) 0.019(4) F64 0.125(4) 0.091(3) 0.154(4) 0.081(3) 0.031(3) 0.046(3) C65 0.063(4) 0.088(5) 0.059(4) 0.028(4) 0.002(3) 0.019(4) F65 0.092(3) 0.129(4) 0.086(3) 0.041(3) -0.022(2) 0.021(3) F66 0.069(2) 0.066(2) 0.059(2) -0.0019(17) -0.0101(16) -0.0012(17) C66 0.057(3) 0.047(3) 0.056(4) 0.008(3) 0.015(3) 0.005(3) C71 0.040(3) 0.043(3) 0.039(3) 0.009(2) 0.011(2) -0.001(2) C72 0.045(3) 0.059(4) 0.052(3) 0.007(3) 0.012(3) 0.002(3) C73 0.043(3) 0.072(4) 0.068(4) 0.013(3) 0.015(3) -0.003(3) C74 0.048(3) 0.073(4) 0.072(4) 0.014(3) 0.007(3) -0.016(3) C75 0.075(4) 0.056(4) 0.073(5) -0.011(3) 0.015(3) -0.018(3) C76 0.055(3) 0.052(3) 0.068(4) 0.000(3) 0.022(3) -0.003(3) C81 0.046(3) 0.041(3) 0.049(3) 0.009(2) 0.022(2) 0.008(2) C82 0.068(4) 0.041(3) 0.049(3) -0.002(3) 0.017(3) -0.005(3) C83 0.106(5) 0.040(3) 0.071(5) -0.004(3) 0.036(4) -0.005(4) C84 0.110(6) 0.038(3) 0.098(6) 0.003(4) 0.066(5) 0.008(4) C85 0.066(4) 0.058(4) 0.097(5) 0.028(4) 0.037(4) 0.021(3) C86 0.052(3) 0.051(3) 0.072(4) 0.012(3) 0.017(3) 0.010(3) C91 0.054(3) 0.058(3) 0.036(3) 0.002(2) 0.021(2) 0.001(3) C92 0.078(4) 0.050(3) 0.038(3) 0.003(3) 0.013(3) 0.005(3) C93 0.112(5) 0.057(4) 0.042(4) 0.010(3) 0.017(3) 0.012(4) C94 0.151(7) 0.070(5) 0.055(5) 0.012(4) 0.042(5) -0.004(5) C95 0.128(6) 0.063(4) 0.071(5) 0.002(4) 0.040(5) -0.028(4) C96 0.086(4) 0.064(4) 0.056(4) 0.002(3) 0.026(3) -0.020(3) C101 0.070(4) 0.045(3) 0.034(3) 0.003(2) 0.014(3) 0.016(3) C102 0.075(4) 0.064(4) 0.045(3) 0.008(3) 0.013(3) 0.011(3) C103 0.105(5) 0.050(4) 0.052(4) -0.006(3) 0.005(4) 0.018(4) C104 0.103(6) 0.053(4) 0.074(5) -0.014(3) 0.009(4) -0.009(4) C105 0.090(5) 0.067(4) 0.091(5) -0.024(4) 0.013(4) -0.023(4) C106 0.075(4) 0.057(4) 0.069(4) -0.013(3) 0.023(3) -0.004(3) O200 0.117(6) 0.343(15) 0.350(17) -0.145(13) -0.028(8) -0.008(8) C200 0.33(3) 0.83(6) 0.135(13) -0.24(2) 0.081(15) 0.03(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 1.975(5) . ? Pt1 C11 2.056(5) . ? Pt1 P2 2.2969(13) . ? Pt1 P1 2.2984(14) . ? Pt1 Pt2 12.7478(3) . ? P1 C21 1.808(6) . ? P1 C31 1.824(6) . ? P1 C1A 1.838(6) . ? C1 C2 1.216(7) . ? C1B C2B 1.523(7) . ? C1B P2 1.823(5) . ? C1A C2A 1.506(8) . ? Pt2 C8 1.979(5) . ? Pt2 C61 2.069(5) . ? Pt2 P4 2.2954(13) . ? Pt2 P3 2.3149(12) . ? P2 C51 1.812(5) . ? P2 C41 1.835(5) . ? C2 C3 1.367(7) . ? C2B C3B 1.546(8) . ? C2A C3A 1.544(9) . ? P3 C71 1.819(5) . ? P3 C81 1.822(5) . ? P3 C16B 1.824(5) . ? C3 C4 1.207(7) . ? C3A C4A 1.492(10) . ? C3B C4B 1.484(9) . ? P4 C91 1.828(5) . ? P4 C101 1.830(6) . ? P4 C16A 1.831(5) . ? C4 C5 1.346(7) . ? C4A O5A 1.429(8) . ? C4B O5B 1.431(7) . ? C5 C6 1.227(7) . ? O5A C6A 1.451(9) . ? O5B C6B 1.438(8) . ? C6 C7 1.368(7) . ? C6B C7B 1.624(12) . ? C6A C7A 1.449(11) . ? C7 C8 1.205(7) . ? C7A C8A 1.591(12) . ? C7B C8B 1.484(10) . ? C8B C9B 1.534(11) . ? C8A C9A 1.320(12) . ? C9B C10B 1.481(11) . ? C9A C10A 1.512(11) . ? C10B C11B 1.502(10) . ? C10A C11A 1.515(10) . ? C11 C12 1.366(7) . ? C11 C16 1.376(7) . ? C11A O12A 1.434(7) . ? C11B O12B 1.437(7) . ? C12 F12 1.360(6) . ? C12 C13 1.381(8) . ? O12A C13A 1.421(7) . ? O12B C13B 1.416(7) . ? F13 C13 1.349(6) . ? C13 C14 1.360(8) . ? C13A C14A 1.495(8) . ? C13B C14B 1.506(7) . ? C14 F14 1.348(6) . ? C14 C15 1.356(8) . ? C14B C15B 1.533(7) . ? C14A C15A 1.541(7) . ? C15 F15 1.351(6) . ? C15 C16 1.362(7) . ? C15B C16B 1.524(6) . ? C15A C16A 1.499(7) . ? F16 C16 1.363(6) . ? C21 C26 1.367(9) . ? C21 C22 1.408(8) . ? C22 C23 1.404(9) . ? C23 C24 1.375(10) . ? C24 C25 1.388(11) . ? C25 C26 1.382(10) . ? C31 C36 1.377(8) . ? C31 C32 1.406(8) . ? C32 C33 1.411(10) . ? C33 C34 1.355(11) . ? C34 C35 1.400(11) . ? C35 C36 1.398(9) . ? C41 C46 1.377(7) . ? C41 C42 1.382(8) . ? C42 C43 1.380(8) . ? C43 C44 1.357(11) . ? C44 C45 1.366(11) . ? C45 C46 1.398(8) . ? C51 C52 1.380(7) . ? C51 C56 1.390(7) . ? C52 C53 1.393(7) . ? C53 C54 1.352(8) . ? C54 C55 1.368(9) . ? C55 C56 1.365(8) . ? C61 C66 1.360(7) . ? C61 C62 1.381(7) . ? F62 C62 1.355(6) . ? C62 C63 1.369(7) . ? F63 C63 1.328(7) . ? C63 C64 1.387(9) . ? C64 F64 1.354(7) . ? C64 C65 1.388(9) . ? C65 F65 1.344(7) . ? C65 C66 1.372(8) . ? F66 C66 1.374(6) . ? C71 C72 1.386(7) . ? C71 C76 1.396(7) . ? C72 C73 1.372(7) . ? C73 C74 1.377(8) . ? C74 C75 1.389(8) . ? C75 C76 1.381(8) . ? C81 C86 1.378(7) . ? C81 C82 1.385(7) . ? C82 C83 1.377(7) . ? C83 C84 1.344(9) . ? C84 C85 1.374(9) . ? C85 C86 1.396(8) . ? C91 C96 1.377(8) . ? C91 C92 1.379(7) . ? C92 C93 1.395(7) . ? C93 C94 1.378(9) . ? C94 C95 1.373(10) . ? C95 C96 1.382(9) . ? C101 C106 1.375(8) . ? C101 C102 1.393(7) . ? C102 C103 1.381(8) . ? C103 C104 1.351(9) . ? C104 C105 1.363(9) . ? C105 C106 1.417(8) . ? O200 C200 1.580(19) . ? 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 C1 Pt1 C11 176.0(2) . . ? C1 Pt1 P2 87.21(15) . . ? C11 Pt1 P2 91.30(14) . . ? C1 Pt1 P1 89.55(15) . . ? C11 Pt1 P1 92.05(14) . . ? P2 Pt1 P1 176.31(5) . . ? C1 Pt1 Pt2 14.16(15) . . ? C11 Pt1 Pt2 161.86(13) . . ? P2 Pt1 Pt2 80.16(3) . . ? P1 Pt1 Pt2 97.04(4) . . ? C21 P1 C31 108.3(3) . . ? C21 P1 C1A 106.3(3) . . ? C31 P1 C1A 104.3(3) . . ? C21 P1 Pt1 112.7(2) . . ? C31 P1 Pt1 114.7(2) . . ? C1A P1 Pt1 110.0(2) . . ? C2 C1 Pt1 174.7(5) . . ? C2B C1B P2 116.6(4) . . ? C2A C1A P1 117.0(4) . . ? C8 Pt2 C61 179.8(2) . . ? C8 Pt2 P4 86.90(13) . . ? C61 Pt2 P4 93.07(13) . . ? C8 Pt2 P3 87.83(13) . . ? C61 Pt2 P3 92.17(12) . . ? P4 Pt2 P3 171.02(5) . . ? C8 Pt2 Pt1 9.40(14) . . ? C61 Pt2 Pt1 170.39(13) . . ? P4 Pt2 Pt1 88.46(3) . . ? P3 Pt2 Pt1 85.19(3) . . ? C51 P2 C1B 108.0(2) . . ? C51 P2 C41 104.8(2) . . ? C1B P2 C41 102.6(2) . . ? C51 P2 Pt1 116.29(16) . . ? C1B P2 Pt1 110.71(17) . . ? C41 P2 Pt1 113.38(18) . . ? C1 C2 C3 175.1(6) . . ? C1B C2B C3B 112.4(5) . . ? C1A C2A C3A 110.2(6) . . ? C71 P3 C81 106.0(2) . . ? C71 P3 C16B 104.8(2) . . ? C81 P3 C16B 106.6(2) . . ? C71 P3 Pt2 108.18(16) . . ? C81 P3 Pt2 115.66(15) . . ? C16B P3 Pt2 114.69(16) . . ? C4 C3 C2 177.4(6) . . ? C4A C3A C2A 116.2(6) . . ? C4B C3B C2B 111.2(6) . . ? C91 P4 C101 105.7(2) . . ? C91 P4 C16A 108.5(2) . . ? C101 P4 C16A 101.7(2) . . ? C91 P4 Pt2 113.83(17) . . ? C101 P4 Pt2 110.80(17) . . ? C16A P4 Pt2 115.17(18) . . ? C3 C4 C5 175.8(6) . . ? O5A C4A C3A 108.0(6) . . ? O5B C4B C3B 107.1(6) . . ? C6 C5 C4 174.4(6) . . ? C4A O5A C6A 116.2(6) . . ? C4B O5B C6B 114.9(6) . . ? C5 C6 C7 178.9(6) . . ? O5B C6B C7B 108.4(7) . . ? O5A C6A C7A 113.7(7) . . ? C8 C7 C6 177.3(6) . . ? C6A C7A C8A 109.7(8) . . ? C8B C7B C6B 108.4(8) . . ? C7 C8 Pt2 175.1(4) . . ? C7B C8B C9B 112.2(8) . . ? C9A C8A C7A 117.7(9) . . ? C10B C9B C8B 114.0(7) . . ? C8A C9A C10A 115.7(11) . . ? C9B C10B C11B 112.7(7) . . ? C9A C10A C11A 114.5(8) . . ? C12 C11 C16 113.6(5) . . ? C12 C11 Pt1 125.6(4) . . ? C16 C11 Pt1 120.8(4) . . ? O12A C11A C10A 107.8(5) . . ? O12B C11B C10B 109.6(6) . . ? F12 C12 C11 119.2(5) . . ? F12 C12 C13 116.9(5) . . ? C11 C12 C13 123.8(5) . . ? C13A O12A C11A 114.0(5) . . ? C13B O12B C11B 110.3(5) . . ? F13 C13 C14 119.7(6) . . ? F13 C13 C12 120.9(6) . . ? C14 C13 C12 119.4(5) . . ? O12A C13A C14A 108.6(5) . . ? O12B C13B C14B 107.8(5) . . ? F14 C14 C15 120.4(5) . . ? F14 C14 C13 120.3(5) . . ? C15 C14 C13 119.2(5) . . ? C13B C14B C15B 115.4(5) . . ? C13A C14A C15A 114.7(5) . . ? F15 C15 C14 120.1(5) . . ? F15 C15 C16 120.6(5) . . ? C14 C15 C16 119.3(5) . . ? C16B C15B C14B 112.3(4) . . ? C16A C15A C14A 112.0(5) . . ? C15 C16 F16 116.7(5) . . ? C15 C16 C11 124.6(5) . . ? F16 C16 C11 118.6(4) . . ? C15B C16B P3 117.6(4) . . ? C15A C16A P4 116.7(4) . . ? C26 C21 C22 120.1(6) . . ? C26 C21 P1 118.0(5) . . ? C22 C21 P1 120.6(5) . . ? C23 C22 C21 119.8(7) . . ? C24 C23 C22 118.9(7) . . ? C23 C24 C25 120.6(7) . . ? C26 C25 C24 120.5(8) . . ? C21 C26 C25 119.9(7) . . ? C36 C31 C32 118.3(6) . . ? C36 C31 P1 119.9(5) . . ? C32 C31 P1 121.3(5) . . ? C31 C32 C33 119.5(7) . . ? C34 C33 C32 122.0(8) . . ? C33 C34 C35 118.6(8) . . ? C36 C35 C34 120.3(8) . . ? C31 C36 C35 121.4(7) . . ? C46 C41 C42 120.5(5) . . ? C46 C41 P2 120.4(4) . . ? C42 C41 P2 119.0(4) . . ? C43 C42 C41 119.1(6) . . ? C44 C43 C42 120.7(8) . . ? C43 C44 C45 120.8(7) . . ? C44 C45 C46 119.5(7) . . ? C41 C46 C45 119.3(6) . . ? C52 C51 C56 117.4(5) . . ? C52 C51 P2 122.1(4) . . ? C56 C51 P2 120.4(4) . . ? C51 C52 C53 120.6(5) . . ? C54 C53 C52 120.3(6) . . ? C53 C54 C55 120.1(6) . . ? C56 C55 C54 120.0(6) . . ? C55 C56 C51 121.6(6) . . ? C66 C61 C62 112.7(5) . . ? C66 C61 Pt2 123.9(4) . . ? C62 C61 Pt2 123.3(4) . . ? F62 C62 C63 114.7(5) . . ? F62 C62 C61 119.3(4) . . ? C63 C62 C61 126.0(6) . . ? F63 C63 C62 123.3(6) . . ? F63 C63 C64 119.3(6) . . ? C62 C63 C64 117.5(6) . . ? F64 C64 C63 120.8(7) . . ? F64 C64 C65 119.3(7) . . ? C63 C64 C65 119.8(6) . . ? F65 C65 C66 122.2(7) . . ? F65 C65 C64 120.1(6) . . ? C66 C65 C64 117.7(6) . . ? C61 C66 C65 126.2(6) . . ? C61 C66 F66 119.3(5) . . ? C65 C66 F66 114.5(5) . . ? C72 C71 C76 118.0(5) . . ? C72 C71 P3 123.0(4) . . ? C76 C71 P3 119.0(4) . . ? C73 C72 C71 121.3(6) . . ? C72 C73 C74 121.1(5) . . ? C73 C74 C75 118.0(5) . . ? C76 C75 C74 121.5(6) . . ? C75 C76 C71 120.0(5) . . ? C86 C81 C82 118.6(5) . . ? C86 C81 P3 119.6(4) . . ? C82 C81 P3 121.5(4) . . ? C83 C82 C81 120.2(6) . . ? C84 C83 C82 120.9(6) . . ? C83 C84 C85 120.7(6) . . ? C84 C85 C86 119.0(6) . . ? C81 C86 C85 120.6(6) . . ? C96 C91 C92 119.7(5) . . ? C96 C91 P4 119.4(4) . . ? C92 C91 P4 120.7(4) . . ? C91 C92 C93 120.5(6) . . ? C94 C93 C92 119.5(6) . . ? C95 C94 C93 119.5(6) . . ? C94 C95 C96 121.3(7) . . ? C91 C96 C95 119.5(6) . . ? C106 C101 C102 117.6(5) . . ? C106 C101 P4 119.9(4) . . ? C102 C101 P4 122.5(5) . . ? C103 C102 C101 120.6(6) . . ? C104 C103 C102 122.0(6) . . ? C103 C104 C105 118.8(6) . . ? C104 C105 C106 120.5(7) . . ? C101 C106 C105 120.5(6) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Pt1 P1 C21 -163.2(3) . . . . ? C11 Pt1 P1 C21 20.5(3) . . . . ? P2 Pt1 P1 C21 -134.9(8) . . . . ? Pt2 Pt1 P1 C21 -175.3(2) . . . . ? C1 Pt1 P1 C31 72.3(3) . . . . ? C11 Pt1 P1 C31 -104.0(2) . . . . ? P2 Pt1 P1 C31 100.6(8) . . . . ? Pt2 Pt1 P1 C31 60.2(2) . . . . ? C1 Pt1 P1 C1A -44.8(3) . . . . ? C11 Pt1 P1 C1A 138.8(2) . . . . ? P2 Pt1 P1 C1A -16.5(8) . . . . ? Pt2 Pt1 P1 C1A -56.9(2) . . . . ? C11 Pt1 C1 C2 -4(7) . . . . ? P2 Pt1 C1 C2 65(5) . . . . ? P1 Pt1 C1 C2 -117(5) . . . . ? Pt2 Pt1 C1 C2 5(5) . . . . ? C21 P1 C1A C2A -63.0(5) . . . . ? C31 P1 C1A C2A 51.3(5) . . . . ? Pt1 P1 C1A C2A 174.7(4) . . . . ? C1 Pt1 Pt2 C8 27.2(10) . . . . ? C11 Pt1 Pt2 C8 -154.8(9) . . . . ? P2 Pt1 Pt2 C8 -91.9(8) . . . . ? P1 Pt1 Pt2 C8 85.7(8) . . . . ? C1 Pt1 Pt2 C61 -153.2(10) . . . . ? C11 Pt1 Pt2 C61 24.9(9) . . . . ? P2 Pt1 Pt2 C61 87.8(8) . . . . ? P1 Pt1 Pt2 C61 -94.7(8) . . . . ? C1 Pt1 Pt2 P4 107.5(6) . . . . ? C11 Pt1 Pt2 P4 -74.4(4) . . . . ? P2 Pt1 Pt2 P4 -11.55(5) . . . . ? P1 Pt1 Pt2 P4 166.03(5) . . . . ? C1 Pt1 Pt2 P3 -78.8(6) . . . . ? C11 Pt1 Pt2 P3 99.2(4) . . . . ? P2 Pt1 Pt2 P3 162.11(5) . . . . ? P1 Pt1 Pt2 P3 -20.32(5) . . . . ? C2B C1B P2 C51 79.9(5) . . . . ? C2B C1B P2 C41 -169.8(4) . . . . ? C2B C1B P2 Pt1 -48.5(4) . . . . ? C1 Pt1 P2 C51 -176.1(2) . . . . ? C11 Pt1 P2 C51 0.2(2) . . . . ? P1 Pt1 P2 C51 155.5(8) . . . . ? Pt2 Pt1 P2 C51 -163.72(19) . . . . ? C1 Pt1 P2 C1B -52.3(2) . . . . ? C11 Pt1 P2 C1B 123.9(2) . . . . ? P1 Pt1 P2 C1B -80.7(8) . . . . ? Pt2 Pt1 P2 C1B -39.96(18) . . . . ? C1 Pt1 P2 C41 62.4(2) . . . . ? C11 Pt1 P2 C41 -121.3(2) . . . . ? P1 Pt1 P2 C41 34.0(8) . . . . ? Pt2 Pt1 P2 C41 74.74(17) . . . . ? Pt1 C1 C2 C3 7(11) . . . . ? P2 C1B C2B C3B 167.5(4) . . . . ? P1 C1A C2A C3A 169.3(4) . . . . ? C8 Pt2 P3 C71 -85.5(2) . . . . ? C61 Pt2 P3 C71 94.3(2) . . . . ? P4 Pt2 P3 C71 -31.4(4) . . . . ? Pt1 Pt2 P3 C71 -76.47(16) . . . . ? C8 Pt2 P3 C81 155.8(2) . . . . ? C61 Pt2 P3 C81 -24.4(2) . . . . ? P4 Pt2 P3 C81 -150.1(3) . . . . ? Pt1 Pt2 P3 C81 164.85(19) . . . . ? C8 Pt2 P3 C16B 31.1(2) . . . . ? C61 Pt2 P3 C16B -149.1(2) . . . . ? P4 Pt2 P3 C16B 85.2(3) . . . . ? Pt1 Pt2 P3 C16B 40.13(19) . . . . ? C1 C2 C3 C4 -39(18) . . . . ? C1A C2A C3A C4A 51.3(8) . . . . ? C1B C2B C3B C4B -74.3(8) . . . . ? C8 Pt2 P4 C91 -170.2(2) . . . . ? C61 Pt2 P4 C91 10.0(2) . . . . ? P3 Pt2 P4 C91 135.6(3) . . . . ? Pt1 Pt2 P4 C91 -179.48(19) . . . . ? C8 Pt2 P4 C101 70.8(2) . . . . ? C61 Pt2 P4 C101 -108.9(2) . . . . ? P3 Pt2 P4 C101 16.7(4) . . . . ? Pt1 Pt2 P4 C101 61.56(18) . . . . ? C8 Pt2 P4 C16A -43.9(3) . . . . ? C61 Pt2 P4 C16A 136.3(3) . . . . ? P3 Pt2 P4 C16A -98.1(4) . . . . ? Pt1 Pt2 P4 C16A -53.2(2) . . . . ? C2 C3 C4 C5 6(20) . . . . ? C2A C3A C4A O5A 61.4(8) . . . . ? C2B C3B C4B O5B -177.8(6) . . . . ? C3 C4 C5 C6 -11(13) . . . . ? C3A C4A O5A C6A -160.6(7) . . . . ? C3B C4B O5B C6B -175.9(7) . . . . ? C4 C5 C6 C7 105(36) . . . . ? C4B O5B C6B C7B -75.6(9) . . . . ? C4A O5A C6A C7A -68.1(10) . . . . ? C5 C6 C7 C8 23(46) . . . . ? O5A C6A C7A C8A -179.3(8) . . . . ? O5B C6B C7B C8B -165.5(7) . . . . ? C6 C7 C8 Pt2 -23(18) . . . . ? C61 Pt2 C8 C7 -63(60) . . . . ? P4 Pt2 C8 C7 -145(6) . . . . ? P3 Pt2 C8 C7 27(6) . . . . ? Pt1 Pt2 C8 C7 -46(5) . . . . ? C6B C7B C8B C9B -179.3(7) . . . . ? C6A C7A C8A C9A -164.0(11) . . . . ? C7B C8B C9B C10B 60.6(10) . . . . ? C7A C8A C9A C10A -178.3(9) . . . . ? C8B C9B C10B C11B 59.9(10) . . . . ? C8A C9A C10A C11A -74.8(13) . . . . ? C1 Pt1 C11 C12 146(3) . . . . ? P2 Pt1 C11 C12 78.2(5) . . . . ? P1 Pt1 C11 C12 -100.3(5) . . . . ? Pt2 Pt1 C11 C12 139.5(4) . . . . ? C1 Pt1 C11 C16 -32(3) . . . . ? P2 Pt1 C11 C16 -99.7(4) . . . . ? P1 Pt1 C11 C16 81.9(4) . . . . ? Pt2 Pt1 C11 C16 -38.4(7) . . . . ? C9A C10A C11A O12A -166.5(8) . . . . ? C9B C10B C11B O12B 61.8(9) . . . . ? C16 C11 C12 F12 178.2(5) . . . . ? Pt1 C11 C12 F12 0.2(8) . . . . ? C16 C11 C12 C13 1.5(9) . . . . ? Pt1 C11 C12 C13 -176.5(5) . . . . ? C10A C11A O12A C13A -178.6(6) . . . . ? C10B C11B O12B C13B 178.1(6) . . . . ? F12 C12 C13 F13 -0.7(10) . . . . ? C11 C12 C13 F13 176.0(6) . . . . ? F12 C12 C13 C14 -179.2(6) . . . . ? C11 C12 C13 C14 -2.4(11) . . . . ? C11A O12A C13A C14A 178.5(5) . . . . ? C11B O12B C13B C14B -178.9(5) . . . . ? F13 C13 C14 F14 3.2(11) . . . . ? C12 C13 C14 F14 -178.3(6) . . . . ? F13 C13 C14 C15 -177.6(6) . . . . ? C12 C13 C14 C15 0.9(11) . . . . ? O12B C13B C14B C15B -59.2(6) . . . . ? O12A C13A C14A C15A -71.9(6) . . . . ? F14 C14 C15 F15 -1.5(10) . . . . ? C13 C14 C15 F15 179.3(6) . . . . ? F14 C14 C15 C16 -179.4(6) . . . . ? C13 C14 C15 C16 1.3(10) . . . . ? C13B C14B C15B C16B -65.2(6) . . . . ? C13A C14A C15A C16A -79.4(6) . . . . ? F15 C15 C16 F16 1.9(8) . . . . ? C14 C15 C16 F16 179.8(5) . . . . ? F15 C15 C16 C11 179.7(5) . . . . ? C14 C15 C16 C11 -2.4(9) . . . . ? C12 C11 C16 C15 1.0(8) . . . . ? Pt1 C11 C16 C15 179.0(4) . . . . ? C12 C11 C16 F16 178.7(5) . . . . ? Pt1 C11 C16 F16 -3.2(7) . . . . ? C14B C15B C16B P3 177.9(4) . . . . ? C71 P3 C16B C15B -52.1(4) . . . . ? C81 P3 C16B C15B 60.0(4) . . . . ? Pt2 P3 C16B C15B -170.6(3) . . . . ? C14A C15A C16A P4 173.6(4) . . . . ? C91 P4 C16A C15A 81.6(5) . . . . ? C101 P4 C16A C15A -167.2(4) . . . . ? Pt2 P4 C16A C15A -47.3(5) . . . . ? C31 P1 C21 C26 -154.6(5) . . . . ? C1A P1 C21 C26 -43.0(6) . . . . ? Pt1 P1 C21 C26 77.5(6) . . . . ? C31 P1 C21 C22 38.1(6) . . . . ? C1A P1 C21 C22 149.7(5) . . . . ? Pt1 P1 C21 C22 -89.8(5) . . . . ? C26 C21 C22 C23 -0.5(9) . . . . ? P1 C21 C22 C23 166.6(5) . . . . ? C21 C22 C23 C24 -0.7(10) . . . . ? C22 C23 C24 C25 4.1(13) . . . . ? C23 C24 C25 C26 -6.5(15) . . . . ? C22 C21 C26 C25 -1.8(11) . . . . ? P1 C21 C26 C25 -169.2(7) . . . . ? C24 C25 C26 C21 5.2(14) . . . . ? C21 P1 C31 C36 -148.0(5) . . . . ? C1A P1 C31 C36 99.1(5) . . . . ? Pt1 P1 C31 C36 -21.2(6) . . . . ? C21 P1 C31 C32 39.7(6) . . . . ? C1A P1 C31 C32 -73.2(6) . . . . ? Pt1 P1 C31 C32 166.5(4) . . . . ? C36 C31 C32 C33 -0.9(10) . . . . ? P1 C31 C32 C33 171.5(5) . . . . ? C31 C32 C33 C34 1.4(12) . . . . ? C32 C33 C34 C35 -0.7(13) . . . . ? C33 C34 C35 C36 -0.5(12) . . . . ? C32 C31 C36 C35 -0.3(10) . . . . ? P1 C31 C36 C35 -172.8(5) . . . . ? C34 C35 C36 C31 1.1(11) . . . . ? C51 P2 C41 C46 64.7(5) . . . . ? C1B P2 C41 C46 -48.0(5) . . . . ? Pt1 P2 C41 C46 -167.5(4) . . . . ? C51 P2 C41 C42 -117.2(4) . . . . ? C1B P2 C41 C42 130.0(4) . . . . ? Pt1 P2 C41 C42 10.6(5) . . . . ? C46 C41 C42 C43 -0.1(9) . . . . ? P2 C41 C42 C43 -178.1(5) . . . . ? C41 C42 C43 C44 2.5(10) . . . . ? C42 C43 C44 C45 -2.7(12) . . . . ? C43 C44 C45 C46 0.4(11) . . . . ? C42 C41 C46 C45 -2.2(8) . . . . ? P2 C41 C46 C45 175.9(4) . . . . ? C44 C45 C46 C41 2.0(9) . . . . ? C1B P2 C51 C52 -46.6(5) . . . . ? C41 P2 C51 C52 -155.4(4) . . . . ? Pt1 P2 C51 C52 78.6(5) . . . . ? C1B P2 C51 C56 137.5(5) . . . . ? C41 P2 C51 C56 28.6(5) . . . . ? Pt1 P2 C51 C56 -97.4(5) . . . . ? C56 C51 C52 C53 0.9(8) . . . . ? P2 C51 C52 C53 -175.1(4) . . . . ? C51 C52 C53 C54 -0.5(9) . . . . ? C52 C53 C54 C55 0.6(10) . . . . ? C53 C54 C55 C56 -1.1(11) . . . . ? C54 C55 C56 C51 1.5(12) . . . . ? C52 C51 C56 C55 -1.4(10) . . . . ? P2 C51 C56 C55 174.7(6) . . . . ? C8 Pt2 C61 C66 -13(58) . . . . ? P4 Pt2 C61 C66 69.6(4) . . . . ? P3 Pt2 C61 C66 -103.1(4) . . . . ? Pt1 Pt2 C61 C66 -29.3(11) . . . . ? C8 Pt2 C61 C62 169(100) . . . . ? P4 Pt2 C61 C62 -108.6(4) . . . . ? P3 Pt2 C61 C62 78.7(4) . . . . ? Pt1 Pt2 C61 C62 152.5(6) . . . . ? C66 C61 C62 F62 -179.8(4) . . . . ? Pt2 C61 C62 F62 -1.5(6) . . . . ? C66 C61 C62 C63 1.2(8) . . . . ? Pt2 C61 C62 C63 179.6(4) . . . . ? F62 C62 C63 F63 -0.9(8) . . . . ? C61 C62 C63 F63 178.1(5) . . . . ? F62 C62 C63 C64 179.0(5) . . . . ? C61 C62 C63 C64 -2.0(9) . . . . ? F63 C63 C64 F64 0.6(9) . . . . ? C62 C63 C64 F64 -179.3(5) . . . . ? F63 C63 C64 C65 -179.6(6) . . . . ? C62 C63 C64 C65 0.5(9) . . . . ? F64 C64 C65 F65 -0.3(10) . . . . ? C63 C64 C65 F65 179.9(6) . . . . ? F64 C64 C65 C66 -178.6(6) . . . . ? C63 C64 C65 C66 1.5(10) . . . . ? C62 C61 C66 C65 1.1(8) . . . . ? Pt2 C61 C66 C65 -177.2(5) . . . . ? C62 C61 C66 F66 179.2(4) . . . . ? Pt2 C61 C66 F66 0.9(7) . . . . ? F65 C65 C66 C61 179.2(5) . . . . ? C64 C65 C66 C61 -2.5(10) . . . . ? F65 C65 C66 F66 1.0(9) . . . . ? C64 C65 C66 F66 179.3(5) . . . . ? C81 P3 C71 C72 -28.9(5) . . . . ? C16B P3 C71 C72 83.7(5) . . . . ? Pt2 P3 C71 C72 -153.5(4) . . . . ? C81 P3 C71 C76 152.6(4) . . . . ? C16B P3 C71 C76 -94.8(4) . . . . ? Pt2 P3 C71 C76 28.0(5) . . . . ? C76 C71 C72 C73 -2.2(8) . . . . ? P3 C71 C72 C73 179.3(4) . . . . ? C71 C72 C73 C74 0.9(9) . . . . ? C72 C73 C74 C75 1.3(9) . . . . ? C73 C74 C75 C76 -2.2(9) . . . . ? C74 C75 C76 C71 0.8(9) . . . . ? C72 C71 C76 C75 1.4(8) . . . . ? P3 C71 C76 C75 179.9(4) . . . . ? C71 P3 C81 C86 -43.5(5) . . . . ? C16B P3 C81 C86 -154.8(4) . . . . ? Pt2 P3 C81 C86 76.4(4) . . . . ? C71 P3 C81 C82 143.1(4) . . . . ? C16B P3 C81 C82 31.8(5) . . . . ? Pt2 P3 C81 C82 -97.0(4) . . . . ? C86 C81 C82 C83 -0.1(8) . . . . ? P3 C81 C82 C83 173.3(4) . . . . ? C81 C82 C83 C84 0.7(9) . . . . ? C82 C83 C84 C85 -0.6(10) . . . . ? C83 C84 C85 C86 -0.2(9) . . . . ? C82 C81 C86 C85 -0.6(8) . . . . ? P3 C81 C86 C85 -174.2(4) . . . . ? C84 C85 C86 C81 0.8(9) . . . . ? C101 P4 C91 C96 -172.5(4) . . . . ? C16A P4 C91 C96 -64.0(5) . . . . ? Pt2 P4 C91 C96 65.7(5) . . . . ? C101 P4 C91 C92 13.7(5) . . . . ? C16A P4 C91 C92 122.2(4) . . . . ? Pt2 P4 C91 C92 -108.1(4) . . . . ? C96 C91 C92 C93 -1.3(8) . . . . ? P4 C91 C92 C93 172.5(5) . . . . ? C91 C92 C93 C94 0.5(9) . . . . ? C92 C93 C94 C95 0.2(11) . . . . ? C93 C94 C95 C96 -0.2(11) . . . . ? C92 C91 C96 C95 1.3(9) . . . . ? P4 C91 C96 C95 -172.6(5) . . . . ? C94 C95 C96 C91 -0.6(11) . . . . ? C91 P4 C101 C106 -102.1(5) . . . . ? C16A P4 C101 C106 144.6(5) . . . . ? Pt2 P4 C101 C106 21.6(5) . . . . ? C91 P4 C101 C102 77.5(5) . . . . ? C16A P4 C101 C102 -35.8(5) . . . . ? Pt2 P4 C101 C102 -158.7(4) . . . . ? C106 C101 C102 C103 -0.3(8) . . . . ? P4 C101 C102 C103 -180.0(4) . . . . ? C101 C102 C103 C104 1.3(9) . . . . ? C102 C103 C104 C105 -1.5(11) . . . . ? C103 C104 C105 C106 0.7(11) . . . . ? C102 C101 C106 C105 -0.4(9) . . . . ? P4 C101 C106 C105 179.3(5) . . . . ? C104 C105 C106 C101 0.2(11) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.123 _refine_diff_density_min -0.956 _refine_diff_density_rms 0.105