# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef 'gk144.cif' # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Chemistry, School of Biomedical, Biomolecular and Chemical Science, M313, University of Western Australia, Perth, WA 6009, Australia ; _publ_contact_author_email brian.skelton@uwa.edu.au _publ_contact_author_fax (+61)_08_6488_1118 _publ_contact_author_phone (+61)_08_6488_7107 loop_ _publ_author_name _publ_author_footnote _publ_author_address B.M.Berven . ; Chemistry, School of Biomedical, Biomolecular and Chemical Science, M313, University of Western Australia, Perth, WA 6009, Australia ; G.A.Koutsantonis '' '' B.W.Skelton '' '' R.D.Trengove '' '' A.H.White '' '' _publ_section_references ; Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838. Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. Sheldrick, G M. (1996). SADABS. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. ; #------------------------------------------------------------------------------ # start Validation Reply Form _vrf_PLAT230_gk144 ; PROBLEM: Hirshfeld Test Diff for F14C -- C146 .. 9.80 su RESPONSE: The displacement parameters of both disorderd chains were restrained to acceptable values. ; _vrf_PLAT242_gk144 ; PROBLEM: Check Low Ueq as Compared to Neighbors for F44B RESPONSE: The U(eq) of these atom do no appear to be significantly different to those of the bonded neighbours. This Alert may refer to the non-bonded atoms of the other disordered components. The occupanies of both components were set at 0.5 after trial refinement showed them to be not significantly different from 0.5 ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_gk144 _database_code_depnum_ccdc_archive 'CCDC 801238' #TrackingRef 'gk144.cif' _audit_creation_date 2009-12-17T20:51:29-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C51 H22 Cl2 F52 P2 Pt1' _chemical_formula_sum 'C51 H22 Cl2 F52 P2 Pt' _chemical_formula_weight 1950.62 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C_1_2/c_1 _symmetry_space_group_name_Hall -c_2yc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 38.808(5) _cell_length_b 11.306(2) _cell_length_c 28.942(4) _cell_angle_alpha 90 _cell_angle_beta 90.766(2) _cell_angle_gamma 90 _cell_volume 12698(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7344 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 28.22 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description bar _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.041 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7504 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 2.536 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .77 _exptl_absorpt_correction_T_max 1 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_av_unetI/netI 0.0489 _diffrn_reflns_number 56434 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 29.16 _diffrn_reflns_theta_full 28 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.925 _reflns_number_total 15877 _reflns_number_gt 11130 _reflns_threshold_expression I>2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution xtal _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ORTEPII _computing_publication_material WinGX #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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^)+(0.0587P)^2^+93.9091P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 15877 _refine_ls_number_parameters 1315 _refine_ls_number_restraints 790 _refine_ls_R_factor_all 0.0869 _refine_ls_R_factor_gt 0.0531 _refine_ls_wR_factor_ref 0.1405 _refine_ls_wR_factor_gt 0.1224 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.084 _refine_ls_shift/su_max 0.027 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 1.59 _refine_diff_density_min -0.934 _refine_diff_density_rms 0.129 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' 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 0.245240(5) 0.433987(17) 0.276370(7) 0.03491(6) Uani 1 1 d . . . Cl1 Cl 0.29516(4) 0.47880(15) 0.23604(5) 0.0559(4) Uani 1 1 d . . . Cl2 Cl 0.21371(5) 0.48449(17) 0.20994(5) 0.0612(4) Uani 1 1 d . . . P1 P 0.19612(4) 0.40572(13) 0.31390(5) 0.0375(3) Uani 1 1 d . . . C10 C 0.22434(16) 0.3057(6) 0.3961(2) 0.0524(16) Uani 1 1 d . . . H10A H 0.2222 0.3858 0.4095 0.063 Uiso 1 1 calc R . . H10B H 0.2199 0.2478 0.421 0.063 Uiso 1 1 calc R . . C1 C 0.19665(15) 0.2905(5) 0.3579(2) 0.0471(14) Uani 1 1 d . . . H1A H 0.1738 0.2881 0.3726 0.056 Uiso 1 1 calc R . . H1B H 0.2003 0.2133 0.3426 0.056 Uiso 1 1 calc R . . C11 C 0.15987(14) 0.3602(5) 0.27800(19) 0.0411(13) Uani 1 1 d . . . C12 C 0.13099(15) 0.4301(5) 0.27088(19) 0.0440(13) Uani 1 1 d . . . H12 H 0.1293 0.5048 0.2858 0.053 Uiso 1 1 calc R . . C13 C 0.10452(15) 0.3915(6) 0.2421(2) 0.0481(14) Uani 1 1 d . . . H13 H 0.0849 0.4402 0.2371 0.058 Uiso 1 1 calc R . . C14 C 0.10646(14) 0.2830(6) 0.2206(2) 0.0466(14) Uani 1 1 d . . . C141 C 0.07804(15) 0.2417(6) 0.1888(2) 0.0540(16) Uani 1 1 d . . . F141 F 0.07137(10) 0.1242(4) 0.19583(14) 0.0652(11) Uani 1 1 d . . . F142 F 0.04848(9) 0.3016(4) 0.19703(14) 0.0709(12) Uani 1 1 d . . . C142 C 0.08606(15) 0.2561(6) 0.1371(2) 0.0504(15) Uani 1 1 d . . . F143 F 0.11555(8) 0.1970(3) 0.12862(12) 0.0553(9) Uani 1 1 d . . . F144 F 0.09169(10) 0.3715(3) 0.12878(13) 0.0618(10) Uani 1 1 d . . . C143 C 0.05867(17) 0.2115(7) 0.1016(3) 0.0625(19) Uani 1 1 d . . . F145 F 0.02812(10) 0.2569(5) 0.11313(19) 0.1003(17) Uani 1 1 d . . . F146 F 0.05657(11) 0.0928(4) 0.10525(16) 0.0750(12) Uani 1 1 d . . . C144 C 0.0656(2) 0.2422(8) 0.0509(3) 0.080(2) Uani 1 1 d . . . F147 F 0.0612(2) 0.3593(5) 0.0462(2) 0.153(3) Uani 1 1 d . . . F148 F 0.09650(14) 0.2147(7) 0.04067(17) 0.124(2) Uani 1 1 d . . . C145 C 0.0432(2) 0.1872(9) 0.0124(3) 0.094(2) Uani 1 1 d DU . . F149 F 0.05003(16) 0.0645(5) 0.01164(18) 0.1027(16) Uani 1 1 d U . . F140 F 0.05585(12) 0.2417(5) -0.03379(14) 0.0858(14) Uani 1 1 d U . . C146 C 0.0074(3) 0.1988(12) 0.0087(4) 0.119(2) Uani 1 1 d DU . . F14A F -0.00135(17) 0.1523(6) -0.0355(2) 0.131(2) Uani 1 1 d U . . F14B F 0.0026(2) 0.3172(6) 0.0033(3) 0.165(3) Uani 1 1 d U . . F14C F -0.00317(14) 0.1409(6) 0.04500(17) 0.1078(17) Uani 1 1 d U . . C15 C 0.13507(16) 0.2120(6) 0.2284(2) 0.0514(15) Uani 1 1 d . . . H15 H 0.1364 0.1364 0.2143 0.062 Uiso 1 1 calc R . . C16 C 0.16152(15) 0.2511(5) 0.2566(2) 0.0461(14) Uani 1 1 d . . . H16 H 0.1812 0.2024 0.2614 0.055 Uiso 1 1 calc R . . C2 C 0.26114(16) 0.2889(6) 0.3793(2) 0.0553(16) Uani 1 1 d . . . H2A H 0.2626 0.2117 0.3633 0.066 Uiso 1 1 calc R . . H2B H 0.2768 0.2856 0.4066 0.066 Uiso 1 1 calc R . . C21 C 0.18369(15) 0.5423(5) 0.34241(19) 0.0410(13) Uani 1 1 d . A . C22 C 0.19532(16) 0.6473(5) 0.3252(2) 0.0527(16) Uani 1 1 d . . . H22 H 0.208 0.6477 0.2974 0.063 Uiso 1 1 calc R . . C23 C 0.18895(17) 0.7526(6) 0.3476(3) 0.0576(17) Uani 1 1 d . A . H23 H 0.197 0.8249 0.3349 0.069 Uiso 1 1 calc R . . C24 C 0.17101(18) 0.7532(6) 0.3883(2) 0.0573(17) Uani 1 1 d . . . C241 C 0.1622(3) 0.8634(10) 0.4178(4) 0.044(2) Uani 0.5 1 d PDU A 1 F241 F 0.19414(18) 0.9039(8) 0.4324(3) 0.0589(19) Uani 0.5 1 d PDU A 1 F242 F 0.14477(19) 0.8413(6) 0.4568(2) 0.0510(16) Uani 0.5 1 d PDU A 1 C242 C 0.1449(3) 0.9681(9) 0.3936(4) 0.0478(19) Uani 0.5 1 d PDU A 1 F243 F 0.16378(19) 0.9976(6) 0.3571(3) 0.0587(18) Uani 0.5 1 d PDU A 1 F244 F 0.1478(2) 1.0636(7) 0.4212(3) 0.060(2) Uani 0.5 1 d PDU A 1 C243 C 0.1077(3) 0.9570(12) 0.3809(4) 0.064(2) Uani 0.5 1 d PDU A 1 F245 F 0.10027(19) 0.8467(7) 0.3675(3) 0.073(2) Uani 0.5 1 d PDU A 1 F246 F 0.0885(2) 0.9760(9) 0.4198(3) 0.078(2) Uani 0.5 1 d PDU A 1 C244 C 0.0913(3) 1.0430(12) 0.3473(5) 0.075(2) Uani 0.5 1 d PDU A 1 F247 F 0.1011(3) 1.0125(10) 0.3016(3) 0.090(3) Uani 0.5 1 d PDU A 1 F248 F 0.1082(3) 1.1510(8) 0.3560(4) 0.086(3) Uani 0.5 1 d PDU A 1 C245 C 0.0559(4) 1.0762(13) 0.3384(5) 0.097(2) Uani 0.5 1 d PDU A 1 F249 F 0.0516(2) 1.1743(10) 0.3042(4) 0.096(3) Uani 0.5 1 d PDU A 1 F240 F 0.0460(3) 1.1376(11) 0.3805(4) 0.104(3) Uani 0.5 1 d PDU A 1 C246 C 0.0320(4) 0.9816(16) 0.3275(7) 0.125(3) Uani 0.5 1 d PDU A 1 F24A F 0.0436(3) 0.9071(13) 0.3054(5) 0.141(4) Uani 0.5 1 d PDU A 1 F24B F -0.0003(3) 1.0371(12) 0.3254(6) 0.135(3) Uani 0.5 1 d PDU A 1 F24C F 0.0305(3) 0.9261(11) 0.3652(5) 0.123(3) Uani 0.5 1 d PDU A 1 C247 C 0.1712(4) 0.8716(15) 0.4101(5) 0.085(3) Uani 0.5 1 d PDU A 2 F24D F 0.1935(2) 0.9578(8) 0.3927(4) 0.086(2) Uani 0.5 1 d PDU A 2 F24E F 0.1804(3) 0.8621(10) 0.4543(4) 0.102(3) Uani 0.5 1 d PDU A 2 C248 C 0.1360(4) 0.9277(13) 0.4082(5) 0.094(2) Uani 0.5 1 d PDU A 2 F24F F 0.1138(3) 0.8512(10) 0.4281(4) 0.118(3) Uani 0.5 1 d PDU A 2 F24G F 0.1360(3) 1.0303(10) 0.4325(4) 0.100(3) Uani 0.5 1 d PDU A 2 C249 C 0.1191(4) 0.9533(16) 0.3635(5) 0.108(2) Uani 0.5 1 d PDU A 2 F24H F 0.1433(4) 1.0121(14) 0.3373(5) 0.138(3) Uani 0.5 1 d PDU A 2 F24I F 0.1208(3) 0.8659(10) 0.3328(4) 0.109(3) Uani 0.5 1 d PDU A 2 C240 C 0.0814(4) 0.9823(17) 0.3625(6) 0.125(3) Uani 0.5 1 d PDU A 2 F24J F 0.0680(3) 1.0276(13) 0.4017(4) 0.122(3) Uani 0.5 1 d PDU A 2 F24K F 0.0584(4) 0.8844(15) 0.3504(6) 0.162(4) Uani 0.5 1 d PDU A 2 C24A C 0.0682(4) 1.0569(19) 0.3250(5) 0.128(3) Uani 0.5 1 d PDU A 2 F24L F 0.0814(3) 1.0177(12) 0.2822(3) 0.099(3) Uani 0.5 1 d PDU A 2 F24M F 0.0945(4) 1.1407(17) 0.3464(6) 0.155(4) Uani 0.5 1 d PDU A 2 C24B C 0.0320(5) 1.077(2) 0.3179(7) 0.153(3) Uani 0.5 1 d PDU A 2 F24N F 0.0178(4) 1.1160(17) 0.3494(5) 0.171(4) Uani 0.5 1 d PDU A 2 F24O F 0.0205(4) 0.9948(17) 0.2843(5) 0.164(4) Uani 0.5 1 d PDU A 2 F24P F 0.0292(5) 1.1608(17) 0.2912(6) 0.186(4) Uani 0.5 1 d PDU A 2 C25 C 0.1583(2) 0.6480(7) 0.4052(2) 0.075(2) Uani 1 1 d . A . H25 H 0.1451 0.648 0.4326 0.09 Uiso 1 1 calc R . . C26 C 0.1646(2) 0.5434(6) 0.3828(2) 0.0609(19) Uani 1 1 d . . . H26 H 0.1558 0.4714 0.3948 0.073 Uiso 1 1 calc R A . P2 P 0.27667(4) 0.40375(13) 0.34022(5) 0.0413(3) Uani 1 1 d . . . C31 C 0.32094(15) 0.3604(5) 0.3315(2) 0.0463(14) Uani 1 1 d . . . C32 C 0.34843(15) 0.4295(5) 0.3465(2) 0.0465(14) Uani 1 1 d . . . H32 H 0.3442 0.4997 0.3636 0.056 Uiso 1 1 calc R . . C33 C 0.38219(16) 0.3970(6) 0.3368(2) 0.0504(15) Uani 1 1 d . . . H33 H 0.401 0.4447 0.347 0.061 Uiso 1 1 calc R . . C34 C 0.38797(17) 0.2945(6) 0.3120(2) 0.0551(16) Uani 1 1 d . . . C341 C 0.42450(17) 0.2616(7) 0.3000(2) 0.0579(17) Uani 1 1 d . . . F341 F 0.44328(10) 0.3614(4) 0.29255(15) 0.0760(12) Uani 1 1 d . . . F342 F 0.42512(11) 0.1993(5) 0.26007(14) 0.0877(15) Uani 1 1 d . . . C342 C 0.44375(16) 0.1899(6) 0.3368(2) 0.0546(16) Uani 1 1 d . . . F343 F 0.44851(10) 0.2580(4) 0.37411(14) 0.0670(11) Uani 1 1 d . . . F344 F 0.42319(10) 0.0987(4) 0.34827(17) 0.0722(12) Uani 1 1 d . . . C343 C 0.47920(16) 0.1380(6) 0.3223(2) 0.0549(16) Uani 1 1 d . . . F345 F 0.49712(10) 0.2207(4) 0.30037(14) 0.0662(11) Uani 1 1 d . . . F346 F 0.47337(10) 0.0485(4) 0.29279(16) 0.0717(12) Uani 1 1 d . . . C344 C 0.50149(18) 0.0917(7) 0.3632(3) 0.0621(19) Uani 1 1 d . . . F347 F 0.51465(11) 0.1830(4) 0.38604(16) 0.0804(13) Uani 1 1 d . . . F348 F 0.48133(11) 0.0285(5) 0.39143(17) 0.0865(14) Uani 1 1 d . . . C345 C 0.53167(17) 0.0099(7) 0.3485(3) 0.0631(19) Uani 1 1 d . . . F349 F 0.54851(11) 0.0610(4) 0.31399(16) 0.0806(13) Uani 1 1 d . . . F340 F 0.51939(12) -0.0931(4) 0.3345(2) 0.1026(19) Uani 1 1 d . . . C346 C 0.5583(2) -0.0161(10) 0.3876(3) 0.089(3) Uani 1 1 d . . . F34A F 0.57545(16) 0.0787(7) 0.3977(3) 0.147(3) Uani 1 1 d . . . F34B F 0.58104(12) -0.0936(5) 0.3724(2) 0.0972(17) Uani 1 1 d . . . F34C F 0.54347(17) -0.0551(8) 0.4233(2) 0.184(4) Uani 1 1 d . . . C35 C 0.3607(2) 0.2240(7) 0.2987(3) 0.076(2) Uani 1 1 d . . . H35 H 0.3649 0.152 0.2828 0.091 Uiso 1 1 calc R . . C36 C 0.32737(18) 0.2569(7) 0.3082(3) 0.066(2) Uani 1 1 d . . . H36 H 0.3087 0.208 0.2985 0.079 Uiso 1 1 calc R . . C41 C 0.27947(15) 0.5398(6) 0.37332(19) 0.0461(14) Uani 1 1 d . B . C42 C 0.27894(17) 0.6462(6) 0.3498(2) 0.0529(16) Uani 1 1 d . . . H42 H 0.2769 0.6454 0.317 0.063 Uiso 1 1 calc R . . C43 C 0.28120(18) 0.7530(6) 0.3723(2) 0.0617(18) Uani 1 1 d . B . H43 H 0.2806 0.8249 0.3553 0.074 Uiso 1 1 calc R . . C44 C 0.28430(18) 0.7543(8) 0.4199(3) 0.070(2) Uani 1 1 d . . . C441 C 0.2845(3) 0.8871(12) 0.4369(4) 0.052(3) Uani 0.5 1 d PDU B 1 F441 F 0.2725(2) 0.8896(8) 0.4812(3) 0.063(2) Uani 0.5 1 d PDU B 1 F442 F 0.2662(2) 0.9694(8) 0.4135(3) 0.058(2) Uani 0.5 1 d PDU B 1 C442 C 0.3223(3) 0.9265(11) 0.4396(5) 0.055(3) Uani 0.5 1 d PDU B 1 F443 F 0.3449(3) 0.8505(10) 0.4578(3) 0.067(3) Uani 0.5 1 d PDU B 1 F444 F 0.3303(3) 0.9566(11) 0.3970(3) 0.080(4) Uani 0.5 1 d PDU B 1 C443 C 0.3266(3) 1.0460(11) 0.4657(6) 0.048(3) Uani 0.5 1 d PDU B 1 F445 F 0.3089(2) 1.0524(9) 0.5041(3) 0.070(3) Uani 0.5 1 d PDU B 1 F446 F 0.3124(2) 1.1133(8) 0.4324(3) 0.074(3) Uani 0.5 1 d PDU B 1 C444 C 0.3634(3) 1.0854(9) 0.4736(3) 0.043(3) Uani 0.5 1 d PDU B 1 F447 F 0.37512(18) 1.0365(6) 0.5129(2) 0.0500(17) Uani 0.5 1 d PDU B 1 F448 F 0.3827(3) 1.0491(11) 0.4378(3) 0.063(3) Uani 0.5 1 d PDU B 1 C445 C 0.3681(3) 1.2196(10) 0.4762(4) 0.059(3) Uani 0.5 1 d PDU B 1 F449 F 0.3427(3) 1.2692(11) 0.4984(4) 0.077(3) Uani 0.5 1 d PDU B 1 F440 F 0.3649(3) 1.2659(8) 0.4345(3) 0.102(3) Uani 0.5 1 d PDU B 1 C446 C 0.4018(4) 1.2626(12) 0.4973(5) 0.074(3) Uani 0.5 1 d PDU B 1 F44A F 0.4047(3) 1.3774(8) 0.4916(4) 0.105(3) Uani 0.5 1 d PDU B 1 F44B F 0.4030(2) 1.2452(7) 0.5415(3) 0.070(2) Uani 0.5 1 d PDU B 1 F44C F 0.4283(3) 1.2015(11) 0.4820(4) 0.092(4) Uani 0.5 1 d PDU B 1 C447 C 0.2888(3) 0.8558(13) 0.4527(5) 0.061(3) Uani 0.5 1 d PDU B 2 F44D F 0.2846(3) 0.8293(9) 0.4981(3) 0.074(3) Uani 0.5 1 d PDU B 2 F44E F 0.2638(2) 0.9291(9) 0.4387(4) 0.076(3) Uani 0.5 1 d PDU B 2 C448 C 0.3233(3) 0.9242(11) 0.4476(5) 0.052(3) Uani 0.5 1 d PDU B 2 F44F F 0.3346(3) 0.9131(9) 0.4036(3) 0.057(3) Uani 0.5 1 d PDU B 2 F44G F 0.3436(3) 0.8527(10) 0.4727(3) 0.054(3) Uani 0.5 1 d PDU B 2 C449 C 0.3275(3) 1.0492(12) 0.4679(7) 0.054(3) Uani 0.5 1 d PDU B 2 F44H F 0.3017(2) 1.1284(8) 0.4590(4) 0.076(3) Uani 0.5 1 d PDU B 2 F44I F 0.3253(3) 1.0283(9) 0.5131(3) 0.072(3) Uani 0.5 1 d PDU B 2 C440 C 0.3608(3) 1.1181(12) 0.4603(4) 0.073(4) Uani 0.5 1 d PDU B 2 F44J F 0.3575(3) 1.1864(12) 0.4211(3) 0.118(4) Uani 0.5 1 d PDU B 2 F44K F 0.3864(3) 1.0413(13) 0.4525(5) 0.091(4) Uani 0.5 1 d PDU B 2 C44A C 0.3727(4) 1.2070(13) 0.4971(5) 0.078(3) Uani 0.5 1 d PDU B 2 F44L F 0.3845(3) 1.1442(12) 0.5332(4) 0.122(4) Uani 0.5 1 d PDU B 2 F44M F 0.3455(3) 1.2606(13) 0.5145(4) 0.085(4) Uani 0.5 1 d PDU B 2 C44B C 0.4013(4) 1.2903(15) 0.4859(6) 0.109(4) Uani 0.5 1 d PDU B 2 F44N F 0.4147(3) 1.3440(12) 0.5214(4) 0.111(4) Uani 0.5 1 d PDU B 2 F44O F 0.3919(4) 1.3730(13) 0.4578(6) 0.171(5) Uani 0.5 1 d PDU B 2 F44P F 0.4255(3) 1.2379(14) 0.4628(4) 0.129(5) Uani 0.5 1 d PDU B 2 C45 C 0.2852(2) 0.6500(9) 0.4439(2) 0.085(3) Uani 1 1 d . B . H45 H 0.2875 0.6511 0.4766 0.102 Uiso 1 1 calc R . . C46 C 0.2827(2) 0.5429(8) 0.4209(2) 0.069(2) Uani 1 1 d . . . H46 H 0.2832 0.4711 0.4379 0.083 Uiso 1 1 calc R B . 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 0.04644(11) 0.02618(9) 0.03206(10) 0.00178(8) -0.00068(8) 0.00047(9) Cl1 0.0606(9) 0.0600(9) 0.0475(8) -0.0028(7) 0.0146(7) -0.0117(8) Cl2 0.0708(10) 0.0740(11) 0.0386(8) 0.0170(7) -0.0081(7) 0.0073(9) P1 0.0419(7) 0.0368(7) 0.0335(7) 0.0072(5) -0.0039(6) 0.0015(6) C10 0.055(4) 0.049(3) 0.054(4) 0.024(3) -0.006(3) -0.007(3) C1 0.052(3) 0.042(3) 0.047(3) 0.019(3) -0.003(3) -0.004(3) C11 0.042(3) 0.044(3) 0.037(3) 0.002(2) -0.002(2) 0.002(2) C12 0.047(3) 0.047(3) 0.038(3) 0.000(3) 0.003(2) 0.004(3) C13 0.039(3) 0.058(4) 0.047(3) -0.001(3) 0.003(3) 0.007(3) C14 0.036(3) 0.056(4) 0.047(3) -0.003(3) 0.001(2) -0.002(3) C141 0.037(3) 0.061(4) 0.064(4) -0.009(3) 0.001(3) -0.003(3) F141 0.054(2) 0.068(3) 0.073(3) -0.003(2) 0.0009(19) -0.0197(19) F142 0.0331(18) 0.100(3) 0.080(3) -0.020(2) 0.0019(17) 0.005(2) C142 0.036(3) 0.057(4) 0.057(4) -0.005(3) -0.008(3) -0.001(3) F143 0.0378(17) 0.075(2) 0.053(2) -0.0059(18) -0.0036(15) 0.0082(17) F144 0.060(2) 0.058(2) 0.067(2) -0.0026(19) -0.0139(19) -0.0033(19) C143 0.046(3) 0.063(4) 0.078(5) -0.014(4) -0.020(3) 0.006(3) F145 0.039(2) 0.137(4) 0.124(4) -0.056(3) -0.027(2) 0.022(2) F146 0.073(3) 0.066(3) 0.085(3) -0.008(2) -0.021(2) -0.011(2) C144 0.098(6) 0.071(5) 0.071(5) -0.005(4) -0.043(5) 0.001(5) F147 0.287(8) 0.071(3) 0.098(4) 0.006(3) -0.099(5) -0.029(5) F148 0.077(3) 0.234(8) 0.061(3) 0.010(4) -0.016(3) -0.004(4) C145 0.096(4) 0.105(4) 0.080(4) -0.010(4) -0.027(3) 0.006(4) F149 0.132(4) 0.091(3) 0.084(3) -0.015(3) -0.032(3) 0.036(3) F140 0.083(3) 0.123(4) 0.051(2) -0.006(2) -0.002(2) -0.008(3) C146 0.112(4) 0.130(4) 0.113(4) 0.002(4) -0.029(4) -0.001(4) F14A 0.147(4) 0.143(5) 0.102(3) -0.002(3) -0.080(3) -0.006(4) F14B 0.149(5) 0.111(4) 0.232(6) -0.014(4) -0.061(5) 0.043(4) F14C 0.093(3) 0.169(5) 0.061(3) 0.003(3) 0.004(2) -0.028(3) C15 0.052(3) 0.044(3) 0.058(4) -0.007(3) -0.004(3) -0.002(3) C16 0.044(3) 0.044(3) 0.051(3) -0.002(3) -0.005(3) 0.005(3) C2 0.056(4) 0.059(4) 0.051(3) 0.022(3) -0.013(3) -0.001(3) C21 0.049(3) 0.039(3) 0.035(3) 0.007(2) -0.005(2) 0.003(2) C22 0.058(4) 0.042(3) 0.059(4) 0.010(3) 0.017(3) 0.011(3) C23 0.056(4) 0.037(3) 0.079(5) 0.004(3) 0.006(3) 0.009(3) C24 0.069(4) 0.055(4) 0.048(4) -0.006(3) -0.013(3) 0.020(3) C241 0.044(4) 0.049(4) 0.038(4) -0.013(4) -0.002(4) 0.010(4) F241 0.045(3) 0.069(5) 0.063(4) -0.027(4) -0.006(3) 0.010(3) F242 0.062(4) 0.059(4) 0.032(3) -0.012(3) 0.009(3) 0.012(3) C242 0.045(3) 0.045(4) 0.053(4) -0.010(3) 0.012(3) 0.014(3) F243 0.056(4) 0.043(4) 0.078(4) 0.015(3) 0.033(3) 0.020(3) F244 0.061(4) 0.049(4) 0.071(5) -0.020(4) 0.009(4) 0.014(3) C243 0.051(4) 0.070(4) 0.071(4) -0.006(4) -0.001(4) 0.013(4) F245 0.043(4) 0.061(4) 0.113(6) -0.002(4) -0.021(4) 0.001(3) F246 0.060(4) 0.106(6) 0.068(4) -0.002(4) 0.022(4) 0.004(4) C244 0.072(4) 0.074(4) 0.078(4) -0.012(4) -0.002(4) 0.035(4) F247 0.105(6) 0.100(6) 0.066(4) -0.004(4) 0.028(4) 0.028(5) F248 0.094(5) 0.068(4) 0.094(6) -0.003(4) -0.034(5) 0.033(4) C245 0.070(4) 0.118(5) 0.104(5) -0.024(4) -0.004(4) 0.030(4) F249 0.069(5) 0.116(6) 0.102(6) -0.015(5) -0.015(5) 0.038(5) F240 0.080(5) 0.137(7) 0.095(5) -0.036(5) -0.001(5) 0.042(5) C246 0.083(5) 0.142(5) 0.149(6) -0.040(5) 0.017(5) -0.005(4) F24A 0.094(6) 0.158(7) 0.172(7) -0.077(6) 0.032(6) -0.024(6) F24B 0.073(5) 0.152(8) 0.181(8) -0.057(7) 0.000(6) -0.003(5) F24C 0.082(6) 0.136(7) 0.150(7) -0.021(6) 0.000(6) -0.018(5) C247 0.095(5) 0.081(5) 0.080(5) -0.018(5) -0.004(5) 0.029(4) F24D 0.077(5) 0.073(5) 0.107(6) -0.025(4) -0.015(5) 0.018(4) F24E 0.133(7) 0.094(6) 0.078(5) -0.023(5) -0.023(5) 0.032(6) C248 0.095(4) 0.098(5) 0.089(5) -0.021(4) 0.016(4) 0.034(4) F24F 0.121(6) 0.105(6) 0.129(6) 0.005(5) 0.063(6) 0.034(5) F24G 0.095(7) 0.104(6) 0.101(6) -0.040(5) 0.009(5) 0.033(5) C249 0.104(4) 0.137(5) 0.085(5) -0.015(4) 0.008(4) 0.047(4) F24H 0.123(6) 0.181(8) 0.111(7) 0.021(7) 0.007(6) 0.022(6) F24I 0.104(6) 0.132(6) 0.091(5) -0.027(5) -0.026(5) 0.074(5) C240 0.111(5) 0.171(5) 0.093(5) -0.017(5) 0.005(4) 0.044(4) F24J 0.100(6) 0.188(8) 0.078(5) -0.009(5) 0.001(5) 0.081(6) F24K 0.149(7) 0.189(7) 0.149(8) -0.004(7) 0.024(8) -0.009(7) C24A 0.104(5) 0.180(6) 0.101(5) -0.018(5) -0.011(4) 0.035(5) F24L 0.075(5) 0.149(7) 0.074(5) 0.009(5) -0.015(4) 0.033(5) F24M 0.141(8) 0.183(8) 0.141(8) -0.036(7) -0.014(7) 0.000(7) C24B 0.117(5) 0.221(6) 0.120(6) -0.033(5) -0.018(5) 0.069(5) F24N 0.118(7) 0.258(9) 0.138(7) -0.043(7) -0.015(6) 0.096(7) F24O 0.126(7) 0.246(8) 0.118(7) -0.034(7) -0.044(6) 0.020(8) F24P 0.180(9) 0.225(8) 0.153(8) -0.015(7) -0.005(7) 0.097(8) C25 0.125(7) 0.065(5) 0.034(3) 0.005(3) 0.009(4) 0.026(5) C26 0.100(5) 0.047(4) 0.035(3) 0.006(3) 0.008(3) 0.006(4) P2 0.0415(8) 0.0419(8) 0.0403(8) 0.0040(6) -0.0027(6) -0.0004(6) C31 0.046(3) 0.046(3) 0.047(3) -0.002(3) -0.004(3) 0.005(3) C32 0.049(3) 0.043(3) 0.048(3) -0.002(3) -0.001(3) 0.001(3) C33 0.047(3) 0.052(3) 0.052(4) 0.005(3) -0.004(3) 0.000(3) C34 0.050(4) 0.061(4) 0.054(4) 0.001(3) -0.001(3) 0.012(3) C341 0.054(4) 0.065(4) 0.055(4) 0.006(3) 0.002(3) 0.010(3) F341 0.061(2) 0.082(3) 0.085(3) 0.031(2) 0.019(2) 0.020(2) F342 0.078(3) 0.132(4) 0.052(2) -0.017(3) -0.006(2) 0.046(3) C342 0.045(3) 0.059(4) 0.059(4) 0.008(3) 0.004(3) 0.003(3) F343 0.065(2) 0.078(3) 0.058(2) -0.007(2) -0.0021(19) 0.014(2) F344 0.047(2) 0.066(2) 0.104(3) 0.019(2) 0.006(2) 0.0052(19) C343 0.041(3) 0.061(4) 0.062(4) 0.002(3) 0.002(3) 0.006(3) F345 0.054(2) 0.075(3) 0.070(3) 0.015(2) 0.0095(18) 0.005(2) F346 0.054(2) 0.076(3) 0.085(3) -0.021(2) -0.009(2) 0.014(2) C344 0.052(4) 0.072(5) 0.063(4) 0.009(4) 0.002(3) 0.013(3) F347 0.069(3) 0.089(3) 0.082(3) -0.016(3) -0.025(2) 0.018(2) F348 0.057(2) 0.110(3) 0.093(3) 0.048(3) 0.019(2) 0.019(2) C345 0.044(4) 0.063(4) 0.082(5) 0.011(4) 0.001(3) 0.009(3) F349 0.066(3) 0.096(3) 0.081(3) 0.023(3) 0.019(2) 0.024(2) F340 0.064(3) 0.064(3) 0.180(6) -0.004(3) -0.013(3) 0.012(2) C346 0.056(5) 0.119(8) 0.093(7) 0.021(6) 0.008(5) 0.021(5) F34A 0.088(4) 0.189(7) 0.162(6) -0.069(5) -0.063(4) 0.058(4) F34B 0.063(3) 0.111(4) 0.118(4) 0.024(3) -0.001(3) 0.037(3) F34C 0.104(4) 0.325(10) 0.124(5) 0.126(6) 0.037(4) 0.106(5) C35 0.070(5) 0.068(5) 0.089(6) -0.031(4) -0.020(4) 0.019(4) C36 0.052(4) 0.061(4) 0.085(5) -0.021(4) -0.018(4) 0.009(3) C41 0.044(3) 0.060(4) 0.034(3) -0.003(3) 0.000(2) -0.002(3) C42 0.069(4) 0.054(4) 0.036(3) -0.006(3) -0.006(3) 0.008(3) C43 0.066(4) 0.056(4) 0.063(4) -0.025(3) -0.016(3) 0.007(3) C44 0.053(4) 0.096(6) 0.062(4) -0.044(4) 0.015(3) -0.016(4) C441 0.051(6) 0.073(7) 0.032(6) -0.023(5) 0.000(5) 0.000(6) F441 0.075(5) 0.068(5) 0.046(4) -0.022(4) 0.028(4) -0.010(4) F442 0.053(4) 0.061(5) 0.059(5) -0.019(4) -0.005(4) 0.002(4) C442 0.054(6) 0.076(7) 0.034(6) -0.023(5) -0.001(5) -0.003(6) F443 0.073(6) 0.059(5) 0.068(6) -0.040(5) 0.003(5) 0.004(4) F444 0.087(7) 0.130(9) 0.023(4) -0.019(5) -0.003(4) -0.027(7) C443 0.045(6) 0.053(6) 0.047(6) -0.009(6) -0.003(5) 0.010(5) F445 0.054(5) 0.077(6) 0.080(6) -0.048(5) 0.021(4) -0.004(4) F446 0.087(6) 0.060(5) 0.076(5) -0.014(4) -0.045(5) 0.024(4) C444 0.052(5) 0.049(5) 0.028(5) -0.010(4) 0.002(4) 0.000(5) F447 0.060(4) 0.045(4) 0.044(3) 0.003(3) -0.022(3) -0.008(3) F448 0.054(5) 0.089(7) 0.048(4) -0.029(4) 0.018(4) -0.016(5) C445 0.094(7) 0.043(5) 0.039(6) -0.004(5) 0.002(5) -0.010(5) F449 0.089(6) 0.056(5) 0.083(7) -0.024(5) -0.022(5) 0.024(5) F440 0.194(9) 0.049(5) 0.062(5) 0.017(4) -0.046(6) -0.040(6) C446 0.092(7) 0.068(7) 0.062(7) -0.024(6) 0.011(6) -0.023(6) F44A 0.161(9) 0.072(5) 0.081(7) -0.001(5) -0.013(7) -0.064(6) F44B 0.080(5) 0.061(5) 0.070(5) -0.019(4) -0.016(4) -0.020(4) F44C 0.080(6) 0.112(8) 0.084(7) -0.035(6) 0.025(5) -0.023(6) C447 0.054(6) 0.080(8) 0.050(7) -0.028(6) 0.007(6) -0.006(6) F44D 0.095(6) 0.080(6) 0.049(5) -0.030(4) 0.028(4) -0.026(5) F44E 0.060(5) 0.069(6) 0.099(7) -0.049(5) -0.002(5) 0.007(4) C448 0.056(6) 0.072(7) 0.027(5) -0.017(5) 0.003(5) 0.000(6) F44F 0.072(6) 0.065(6) 0.035(5) -0.007(4) 0.010(4) 0.006(4) F44G 0.084(6) 0.045(5) 0.033(4) -0.013(4) -0.004(4) -0.006(4) C449 0.070(7) 0.054(6) 0.038(6) -0.002(6) -0.001(6) 0.003(6) F44H 0.067(5) 0.052(5) 0.109(7) -0.005(5) -0.019(5) 0.000(4) F44I 0.121(8) 0.063(5) 0.033(4) -0.003(4) 0.009(5) -0.018(6) C440 0.077(7) 0.087(8) 0.055(7) -0.014(6) 0.010(6) -0.015(6) F44J 0.158(9) 0.141(9) 0.055(5) 0.026(6) -0.014(6) -0.061(7) F44K 0.072(7) 0.087(7) 0.114(10) -0.043(7) 0.008(7) -0.012(6) C44A 0.084(7) 0.097(8) 0.052(6) -0.012(6) 0.019(6) -0.023(6) F44L 0.133(8) 0.158(10) 0.074(6) 0.028(7) -0.035(6) -0.024(8) F44M 0.091(7) 0.082(7) 0.082(8) -0.047(6) 0.016(6) -0.012(6) C44B 0.116(8) 0.133(9) 0.079(8) -0.026(7) 0.007(7) -0.057(8) F44N 0.097(7) 0.148(10) 0.090(7) -0.062(7) 0.014(6) -0.037(7) F44O 0.217(12) 0.135(10) 0.159(11) 0.037(9) -0.041(10) -0.095(8) F44P 0.118(8) 0.196(12) 0.075(7) -0.065(7) 0.052(6) -0.086(7) C45 0.086(5) 0.129(7) 0.039(4) -0.027(4) 0.017(4) -0.053(5) C46 0.077(5) 0.092(6) 0.037(3) -0.001(3) 0.001(3) -0.035(4) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.2269(15) . ? Pt1 P1 2.2298(15) . ? Pt1 Cl1 2.3307(16) . ? Pt1 Cl2 2.3360(15) . ? P1 C11 1.812(6) . ? P1 C21 1.819(6) . ? P1 C1 1.822(5) . ? C10 C2 1.526(9) . ? C10 C1 1.540(8) . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? C1 H1A 0.99 . ? C1 H1B 0.99 . ? C11 C16 1.382(8) . ? C11 C12 1.385(8) . ? C12 C13 1.385(8) . ? C12 H12 0.95 . ? C13 C14 1.377(9) . ? C13 H13 0.95 . ? C14 C15 1.386(8) . ? C14 C141 1.501(8) . ? C141 F142 1.355(7) . ? C141 F141 1.370(8) . ? C141 C142 1.541(9) . ? C142 F144 1.345(8) . ? C142 F143 1.351(7) . ? C142 C143 1.554(9) . ? C143 F145 1.339(8) . ? C143 F146 1.349(8) . ? C143 C144 1.533(11) . ? C144 F148 1.279(10) . ? C144 F147 1.341(10) . ? C144 C145 1.535(11) . ? C145 C146 1.401(12) . ? C145 F149 1.412(11) . ? C145 F140 1.558(11) . ? C146 F14C 1.309(13) . ? C146 F14B 1.360(13) . ? C146 F14A 1.419(13) . ? C15 C16 1.376(8) . ? C15 H15 0.95 . ? C16 H16 0.95 . ? C2 P2 1.829(6) . ? C2 H2A 0.99 . ? C2 H2B 0.99 . ? C21 C22 1.365(8) . ? C21 C26 1.393(9) . ? C22 C23 1.379(9) . ? C22 H22 0.95 . ? C23 C24 1.375(10) . ? C23 H23 0.95 . ? C24 C25 1.380(10) . ? C24 C247 1.481(18) . ? C24 C241 1.551(13) . ? C241 F242 1.349(11) . ? C241 F241 1.382(12) . ? C241 C242 1.528(14) . ? C242 F243 1.336(12) . ? C242 F244 1.346(11) . ? C242 C243 1.490(14) . ? C243 F245 1.336(15) . ? C243 F246 1.375(13) . ? C243 C244 1.511(16) . ? C244 F248 1.409(16) . ? C244 F247 1.423(15) . ? C244 C245 1.444(17) . ? C245 C246 1.45(2) . ? C245 F240 1.459(16) . ? C245 F249 1.493(17) . ? C246 F24A 1.153(19) . ? C246 F24C 1.26(2) . ? C246 F24B 1.402(18) . ? C247 F24E 1.328(15) . ? C247 F24D 1.399(16) . ? C247 C248 1.507(16) . ? C248 F24G 1.356(14) . ? C248 F24F 1.356(15) . ? C248 C249 1.472(17) . ? C249 F24I 1.332(16) . ? C249 F24H 1.385(18) . ? C249 C240 1.500(17) . ? C240 F24J 1.355(17) . ? C240 C24A 1.46(2) . ? C240 F24K 1.461(19) . ? C24A F24L 1.418(17) . ? C24A C24B 1.43(2) . ? C24A F24M 1.518(18) . ? C24B F24N 1.16(2) . ? C24B F24P 1.23(2) . ? C24B F24O 1.41(2) . ? C25 C26 1.372(10) . ? C25 H25 0.95 . ? C26 H26 0.95 . ? P2 C31 1.808(6) . ? P2 C41 1.814(6) . ? C31 C36 1.375(9) . ? C31 C32 1.387(8) . ? C32 C33 1.393(9) . ? C32 H32 0.95 . ? C33 C34 1.382(9) . ? C33 H33 0.95 . ? C34 C35 1.377(10) . ? C34 C341 1.511(9) . ? C341 F342 1.354(8) . ? C341 F341 1.363(8) . ? C341 C342 1.525(9) . ? C342 F343 1.337(8) . ? C342 F344 1.348(8) . ? C342 C343 1.559(9) . ? C343 F345 1.331(8) . ? C343 F346 1.341(8) . ? C343 C344 1.548(9) . ? C344 F347 1.325(9) . ? C344 F348 1.345(8) . ? C344 C345 1.556(10) . ? C345 F340 1.319(9) . ? C345 F349 1.332(8) . ? C345 C346 1.551(12) . ? C346 F34C 1.268(11) . ? C346 F34A 1.294(12) . ? C346 F34B 1.322(10) . ? C35 C36 1.376(10) . ? C35 H35 0.95 . ? C36 H36 0.95 . ? C41 C46 1.381(8) . ? C41 C42 1.383(9) . ? C42 C43 1.374(9) . ? C42 H42 0.95 . ? C43 C44 1.381(10) . ? C43 H43 0.95 . ? C44 C45 1.369(12) . ? C44 C447 1.498(15) . ? C44 C441 1.581(15) . ? C441 F442 1.346(15) . ? C441 F441 1.370(13) . ? C441 C442 1.535(14) . ? C442 F444 1.320(16) . ? C442 F443 1.331(16) . ? C442 C443 1.555(13) . ? C443 F445 1.316(16) . ? C443 F446 1.34(2) . ? C443 C444 1.509(13) . ? C444 F447 1.338(12) . ? C444 F448 1.351(12) . ? C444 C445 1.530(13) . ? C445 F449 1.309(15) . ? C445 F440 1.318(13) . ? C445 C446 1.519(16) . ? C446 F44B 1.296(16) . ? C446 F44A 1.312(15) . ? C446 F44C 1.318(14) . ? C447 F44E 1.335(15) . ? C447 F44D 1.360(14) . ? C447 C448 1.554(14) . ? C448 F44G 1.337(17) . ? C448 F44F 1.357(15) . ? C448 C449 1.539(13) . ? C449 F44I 1.33(2) . ? C449 F44H 1.367(16) . ? C449 C440 1.525(14) . ? C440 F44K 1.344(14) . ? C440 F44J 1.376(15) . ? C440 C44A 1.530(15) . ? C44A F44M 1.321(16) . ? C44A F44L 1.339(16) . ? C44A C44B 1.496(17) . ? C44B F44O 1.29(2) . ? C44B F44N 1.296(16) . ? C44B F44P 1.303(16) . ? C45 C46 1.384(11) . ? C45 H45 0.95 . ? C46 H46 0.95 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 92.07(5) . . ? P2 Pt1 Cl1 89.96(6) . . ? P1 Pt1 Cl1 175.48(6) . . ? P2 Pt1 Cl2 174.60(6) . . ? P1 Pt1 Cl2 89.66(6) . . ? Cl1 Pt1 Cl2 87.96(6) . . ? C11 P1 C21 107.0(3) . . ? C11 P1 C1 101.5(3) . . ? C21 P1 C1 106.9(3) . . ? C11 P1 Pt1 115.06(19) . . ? C21 P1 Pt1 109.44(19) . . ? C1 P1 Pt1 116.2(2) . . ? C2 C10 C1 113.9(5) . . ? C2 C10 H10A 108.8 . . ? C1 C10 H10A 108.8 . . ? C2 C10 H10B 108.8 . . ? C1 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? C10 C1 P1 115.0(4) . . ? C10 C1 H1A 108.5 . . ? P1 C1 H1A 108.5 . . ? C10 C1 H1B 108.5 . . ? P1 C1 H1B 108.5 . . ? H1A C1 H1B 107.5 . . ? C16 C11 C12 119.0(5) . . ? C16 C11 P1 118.1(4) . . ? C12 C11 P1 122.9(4) . . ? C13 C12 C11 120.1(6) . . ? C13 C12 H12 120 . . ? C11 C12 H12 120 . . ? C14 C13 C12 120.5(6) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C13 C14 C15 119.4(5) . . ? C13 C14 C141 120.6(6) . . ? C15 C14 C141 120.0(6) . . ? F142 C141 F141 107.2(5) . . ? F142 C141 C14 110.7(5) . . ? F141 C141 C14 110.5(5) . . ? F142 C141 C142 107.4(5) . . ? F141 C141 C142 106.7(5) . . ? C14 C141 C142 114.0(5) . . ? F144 C142 F143 107.9(5) . . ? F144 C142 C141 108.2(5) . . ? F143 C142 C141 107.9(5) . . ? F144 C142 C143 107.9(5) . . ? F143 C142 C143 107.0(5) . . ? C141 C142 C143 117.7(5) . . ? F145 C143 F146 107.9(6) . . ? F145 C143 C144 108.6(6) . . ? F146 C143 C144 108.3(6) . . ? F145 C143 C142 108.0(6) . . ? F146 C143 C142 108.2(6) . . ? C144 C143 C142 115.7(6) . . ? F148 C144 F147 109.6(9) . . ? F148 C144 C143 110.1(6) . . ? F147 C144 C143 107.3(7) . . ? F148 C144 C145 104.8(8) . . ? F147 C144 C145 104.9(7) . . ? C143 C144 C145 119.9(8) . . ? C146 C145 F149 106.1(9) . . ? C146 C145 C144 124.7(9) . . ? F149 C145 C144 107.8(7) . . ? C146 C145 F140 102.7(8) . . ? F149 C145 F140 108.3(7) . . ? C144 C145 F140 106.4(7) . . ? F14C C146 F14B 122.7(11) . . ? F14C C146 C145 102.2(9) . . ? F14B C146 C145 103.6(10) . . ? F14C C146 F14A 117.7(10) . . ? F14B C146 F14A 103.4(9) . . ? C145 C146 F14A 105.1(10) . . ? C16 C15 C14 120.0(6) . . ? C16 C15 H15 120 . . ? C14 C15 H15 120 . . ? C15 C16 C11 120.9(6) . . ? C15 C16 H16 119.5 . . ? C11 C16 H16 119.5 . . ? C10 C2 P2 115.2(4) . . ? C10 C2 H2A 108.5 . . ? P2 C2 H2A 108.5 . . ? C10 C2 H2B 108.5 . . ? P2 C2 H2B 108.5 . . ? H2A C2 H2B 107.5 . . ? C22 C21 C26 118.7(6) . . ? C22 C21 P1 118.8(4) . . ? C26 C21 P1 122.4(5) . . ? C21 C22 C23 121.2(6) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C24 C23 C22 120.1(6) . . ? C24 C23 H23 120 . . ? C22 C23 H23 120 . . ? C23 C24 C25 119.2(6) . . ? C23 C24 C247 111.6(8) . . ? C25 C24 C247 128.9(8) . . ? C23 C24 C241 126.3(7) . . ? C25 C24 C241 114.5(7) . . ? F242 C241 F241 105.2(8) . . ? F242 C241 C242 107.7(8) . . ? F241 C241 C242 105.8(9) . . ? F242 C241 C24 115.4(9) . . ? F241 C241 C24 103.4(8) . . ? C242 C241 C24 118.0(8) . . ? F243 C242 F244 103.0(9) . . ? F243 C242 C243 111.6(9) . . ? F244 C242 C243 106.7(9) . . ? F243 C242 C241 108.1(8) . . ? F244 C242 C241 108.4(9) . . ? C243 C242 C241 117.9(9) . . ? F245 C243 F246 105.4(10) . . ? F245 C243 C242 110.7(9) . . ? F246 C243 C242 108.6(9) . . ? F245 C243 C244 109.0(10) . . ? F246 C243 C244 101.5(10) . . ? C242 C243 C244 120.2(11) . . ? F248 C244 F247 104.2(11) . . ? F248 C244 C245 104.4(10) . . ? F247 C244 C245 99.5(11) . . ? F248 C244 C243 104.5(10) . . ? F247 C244 C243 109.0(10) . . ? C245 C244 C243 132.4(13) . . ? C244 C245 C246 116.8(13) . . ? C244 C245 F240 103.5(11) . . ? C246 C245 F240 111.1(14) . . ? C244 C245 F249 114.0(12) . . ? C246 C245 F249 110.0(13) . . ? F240 C245 F249 99.9(10) . . ? F24A C246 F24C 98.0(17) . . ? F24A C246 F24B 131.1(18) . . ? F24C C246 F24B 102.1(16) . . ? F24A C246 C245 114.1(15) . . ? F24C C246 C245 102.5(16) . . ? F24B C246 C245 104.4(13) . . ? F24E C247 F24D 104.1(13) . . ? F24E C247 C24 109.7(12) . . ? F24D C247 C24 118.5(12) . . ? F24E C247 C248 107.4(12) . . ? F24D C247 C248 104.9(12) . . ? C24 C247 C248 111.4(12) . . ? F24G C248 F24F 108.7(12) . . ? F24G C248 C249 106.5(12) . . ? F24F C248 C249 102.7(13) . . ? F24G C248 C247 110.3(12) . . ? F24F C248 C247 107.4(12) . . ? C249 C248 C247 120.5(12) . . ? F24I C249 F24H 87.3(12) . . ? F24I C249 C248 114.6(13) . . ? F24H C249 C248 106.1(13) . . ? F24I C249 C240 101.8(13) . . ? F24H C249 C240 123.7(15) . . ? C248 C249 C240 118.9(12) . . ? F24J C240 C24A 105.6(14) . . ? F24J C240 F24K 104.3(14) . . ? C24A C240 F24K 93.0(13) . . ? F24J C240 C249 116.9(13) . . ? C24A C240 C249 118.2(14) . . ? F24K C240 C249 115.6(15) . . ? F24L C24A C24B 106.9(13) . . ? F24L C24A C240 109.9(14) . . ? C24B C24A C240 121.9(16) . . ? F24L C24A F24M 107.6(13) . . ? C24B C24A F24M 127.7(17) . . ? C240 C24A F24M 80.2(12) . . ? F24N C24B F24P 99.0(19) . . ? F24N C24B F24O 130(2) . . ? F24P C24B F24O 92.9(17) . . ? F24N C24B C24A 115.0(17) . . ? F24P C24B C24A 107(2) . . ? F24O C24B C24A 107.2(15) . . ? C26 C25 C24 120.6(7) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C21 120.2(6) . . ? C25 C26 H26 119.9 . . ? C21 C26 H26 119.9 . . ? C31 P2 C41 104.7(3) . . ? C31 P2 C2 102.4(3) . . ? C41 P2 C2 107.0(3) . . ? C31 P2 Pt1 115.9(2) . . ? C41 P2 Pt1 109.7(2) . . ? C2 P2 Pt1 116.1(2) . . ? C36 C31 C32 119.3(6) . . ? C36 C31 P2 118.6(5) . . ? C32 C31 P2 122.1(5) . . ? C31 C32 C33 120.6(6) . . ? C31 C32 H32 119.7 . . ? C33 C32 H32 119.7 . . ? C34 C33 C32 119.0(6) . . ? C34 C33 H33 120.5 . . ? C32 C33 H33 120.5 . . ? C35 C34 C33 120.1(6) . . ? C35 C34 C341 120.9(6) . . ? C33 C34 C341 119.0(6) . . ? F342 C341 F341 106.3(6) . . ? F342 C341 C34 110.6(6) . . ? F341 C341 C34 109.7(6) . . ? F342 C341 C342 107.8(6) . . ? F341 C341 C342 107.0(5) . . ? C34 C341 C342 115.0(6) . . ? F343 C342 F344 108.5(5) . . ? F343 C342 C341 108.6(6) . . ? F344 C342 C341 107.0(5) . . ? F343 C342 C343 108.7(5) . . ? F344 C342 C343 107.8(5) . . ? C341 C342 C343 116.0(6) . . ? F345 C343 F346 108.1(6) . . ? F345 C343 C344 108.2(5) . . ? F346 C343 C344 108.6(6) . . ? F345 C343 C342 109.4(5) . . ? F346 C343 C342 108.3(5) . . ? C344 C343 C342 114.1(6) . . ? F347 C344 F348 109.5(6) . . ? F347 C344 C343 109.0(6) . . ? F348 C344 C343 108.7(6) . . ? F347 C344 C345 108.2(6) . . ? F348 C344 C345 107.3(6) . . ? C343 C344 C345 114.0(6) . . ? F340 C345 F349 109.4(7) . . ? F340 C345 C346 106.9(7) . . ? F349 C345 C346 107.5(6) . . ? F340 C345 C344 109.7(6) . . ? F349 C345 C344 109.0(6) . . ? C346 C345 C344 114.2(7) . . ? F34C C346 F34A 110.0(10) . . ? F34C C346 F34B 110.6(9) . . ? F34A C346 F34B 106.3(7) . . ? F34C C346 C345 110.8(7) . . ? F34A C346 C345 110.1(8) . . ? F34B C346 C345 108.9(8) . . ? C36 C35 C34 120.6(7) . . ? C36 C35 H35 119.7 . . ? C34 C35 H35 119.7 . . ? C31 C36 C35 120.3(7) . . ? C31 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C46 C41 C42 118.0(6) . . ? C46 C41 P2 123.5(6) . . ? C42 C41 P2 118.5(4) . . ? C43 C42 C41 122.0(6) . . ? C43 C42 H42 119 . . ? C41 C42 H42 119 . . ? C42 C43 C44 119.1(7) . . ? C42 C43 H43 120.5 . . ? C44 C43 H43 120.5 . . ? C45 C44 C43 119.9(7) . . ? C45 C44 C447 109.6(8) . . ? C43 C44 C447 130.4(9) . . ? C45 C44 C441 131.3(7) . . ? C43 C44 C441 108.7(8) . . ? F442 C441 F441 105.8(10) . . ? F442 C441 C442 108.8(11) . . ? F441 C441 C442 106.5(10) . . ? F442 C441 C44 120.0(9) . . ? F441 C441 C44 108.1(10) . . ? C442 C441 C44 107.0(9) . . ? F444 C442 F443 112.1(11) . . ? F444 C442 C441 105.2(11) . . ? F443 C442 C441 117.2(12) . . ? F444 C442 C443 101.8(12) . . ? F443 C442 C443 107.6(11) . . ? C441 C442 C443 111.9(9) . . ? F445 C443 F446 111.2(10) . . ? F445 C443 C444 110.9(12) . . ? F446 C443 C444 108.8(12) . . ? F445 C443 C442 113.8(11) . . ? F446 C443 C442 95.9(11) . . ? C444 C443 C442 115.2(8) . . ? F447 C444 F448 109.9(9) . . ? F447 C444 C443 108.6(10) . . ? F448 C444 C443 109.0(9) . . ? F447 C444 C445 109.3(8) . . ? F448 C444 C445 105.7(10) . . ? C443 C444 C445 114.3(10) . . ? F449 C445 F440 102.6(11) . . ? F449 C445 C446 108.4(10) . . ? F440 C445 C446 108.0(11) . . ? F449 C445 C444 111.0(10) . . ? F440 C445 C444 109.9(9) . . ? C446 C445 C444 116.0(10) . . ? F44B C446 F44A 105.8(11) . . ? F44B C446 F44C 103.6(12) . . ? F44A C446 F44C 114.1(13) . . ? F44B C446 C445 111.5(11) . . ? F44A C446 C445 109.9(12) . . ? F44C C446 C445 111.6(11) . . ? F44E C447 F44D 109.4(11) . . ? F44E C447 C44 101.9(10) . . ? F44D C447 C44 115.5(11) . . ? F44E C447 C448 106.6(12) . . ? F44D C447 C448 108.4(10) . . ? C44 C447 C448 114.5(9) . . ? F44G C448 F44F 105.0(10) . . ? F44G C448 C449 106.7(12) . . ? F44F C448 C449 114.1(12) . . ? F44G C448 C447 98.6(11) . . ? F44F C448 C447 109.4(11) . . ? C449 C448 C447 120.6(10) . . ? F44I C449 F44H 104.0(11) . . ? F44I C449 C440 107.4(12) . . ? F44H C449 C440 104.9(12) . . ? F44I C449 C448 101.7(13) . . ? F44H C449 C448 117.1(12) . . ? C440 C449 C448 120.1(10) . . ? F44K C440 F44J 106.6(12) . . ? F44K C440 C449 108.9(12) . . ? F44J C440 C449 109.6(13) . . ? F44K C440 C44A 108.9(12) . . ? F44J C440 C44A 103.3(11) . . ? C449 C440 C44A 118.9(11) . . ? F44M C44A F44L 102.3(12) . . ? F44M C44A C44B 113.0(13) . . ? F44L C44A C44B 104.7(13) . . ? F44M C44A C440 109.4(12) . . ? F44L C44A C440 107.0(12) . . ? C44B C44A C440 118.8(11) . . ? F44O C44B F44N 105.5(15) . . ? F44O C44B F44P 101.8(16) . . ? F44N C44B F44P 109.6(14) . . ? F44O C44B C44A 112.9(14) . . ? F44N C44B C44A 114.5(15) . . ? F44P C44B C44A 111.5(13) . . ? C44 C45 C46 120.5(7) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C41 C46 C45 120.5(8) . . ? C41 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? #===END # Attachment 'gk157.cif' data_gk157 _database_code_depnum_ccdc_archive 'CCDC 801239' #TrackingRef 'gk157.cif' _audit_creation_date 2009-12-21T13:32:21-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'C52 H25 Cl F52 P2 Pt' _chemical_formula_moiety 'C52 H25 Cl F52 P2 Pt' _chemical_formula_weight 1930.2 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C_1_2/c_1 _symmetry_space_group_name_Hall -c_2yn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 38.946(5) _cell_length_b 11.3140(10) _cell_length_c 28.926(4) _cell_angle_alpha 90 _cell_angle_beta 90.636(3) _cell_angle_gamma 90 _cell_volume 12745(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7927 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 25.6 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 2.012 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7440 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 2.485 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .71 _exptl_absorpt_correction_T_max 1 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_av_unetI/netI 0.0832 _diffrn_reflns_number 83348 _diffrn_reflns_limit_h_min -57 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 32.61 _diffrn_reflns_theta_full 32 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.978 _reflns_number_total 22771 _reflns_number_gt 11816 _reflns_threshold_expression I>2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution xtal _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ORTEPII _computing_publication_material WinGX #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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^)+(0.0667P)^2^+109.5334P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 22771 _refine_ls_number_parameters 1323 _refine_ls_number_restraints 793 _refine_ls_R_factor_all 0.1568 _refine_ls_R_factor_gt 0.0784 _refine_ls_wR_factor_ref 0.2024 _refine_ls_wR_factor_gt 0.1665 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.025 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 2.096 _refine_diff_density_min -1.833 _refine_diff_density_rms 0.138 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' 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 0.245875(6) 0.432825(15) 0.277086(6) 0.04788(5) Uani 1 1 d D . . Cl1 Cl 0.29495(7) 0.4781(2) 0.23615(9) 0.0522(5) Uani 0.5 1 d P A 1 C01 C 0.2888(3) 0.4829(11) 0.2399(4) 0.0522(5) Uani 0.5 1 d PD A 2 H01A H 0.3059 0.5178 0.2609 0.078 Uiso 0.5 1 calc PRD A 2 H01B H 0.2821 0.5411 0.2164 0.078 Uiso 0.5 1 calc PR A 2 H01C H 0.2987 0.4134 0.2248 0.078 Uiso 0.5 1 calc PR A 2 Cl2 Cl 0.21618(7) 0.4831(2) 0.20908(7) 0.0494(6) Uani 0.5 1 d P A 2 C02 C 0.2224(3) 0.4852(11) 0.2144(3) 0.0494(6) Uani 0.5 1 d PD A 1 H02A H 0.21 0.4181 0.2009 0.074 Uiso 0.5 1 calc PRD A 1 H02B H 0.24 0.5121 0.1929 0.074 Uiso 0.5 1 calc PRD A 1 H02C H 0.2063 0.5499 0.2203 0.074 Uiso 0.5 1 calc PR A 1 P1 P 0.19600(4) 0.40571(10) 0.31418(4) 0.0419(3) Uani 1 1 d . A . C10 C 0.22418(13) 0.3087(5) 0.39663(17) 0.0533(14) Uani 1 1 d . A . H10A H 0.2224 0.3897 0.4093 0.064 Uiso 1 1 calc R . . H10B H 0.2195 0.2528 0.4222 0.064 Uiso 1 1 calc R . . C1 C 0.19605(13) 0.2928(4) 0.35899(17) 0.0479(12) Uani 1 1 d . . . H1A H 0.1733 0.2928 0.374 0.057 Uiso 1 1 calc R A . H1B H 0.1991 0.2146 0.3442 0.057 Uiso 1 1 calc R . . C11 C 0.15980(13) 0.3600(4) 0.27846(17) 0.0454(12) Uani 1 1 d . . . C12 C 0.13090(13) 0.4277(4) 0.27133(17) 0.0472(12) Uani 1 1 d . A . H12 H 0.1289 0.5019 0.2864 0.057 Uiso 1 1 calc R . . C13 C 0.10460(14) 0.3890(5) 0.24243(17) 0.0489(13) Uani 1 1 d . . . H13 H 0.085 0.4373 0.2373 0.059 Uiso 1 1 calc R A . C14 C 0.10698(14) 0.2792(4) 0.22087(19) 0.0527(14) Uani 1 1 d . A . C141 C 0.07852(14) 0.2377(5) 0.1891(2) 0.0552(15) Uani 1 1 d . . . F141 F 0.07239(9) 0.1204(3) 0.19583(12) 0.0669(10) Uani 1 1 d . A . F142 F 0.04898(8) 0.2958(3) 0.19742(13) 0.0719(10) Uani 1 1 d . A . C142 C 0.08629(13) 0.2531(4) 0.13715(19) 0.0512(14) Uani 1 1 d . A . F143 F 0.11589(7) 0.1941(3) 0.12851(11) 0.0586(8) Uani 1 1 d . . . F144 F 0.09194(8) 0.3687(3) 0.12926(11) 0.0623(9) Uani 1 1 d . . . C143 C 0.05919(14) 0.2095(5) 0.1011(2) 0.0636(17) Uani 1 1 d . . . F145 F 0.05664(10) 0.0910(3) 0.10552(14) 0.0767(11) Uani 1 1 d . A . F146 F 0.02883(9) 0.2566(4) 0.11312(16) 0.1038(14) Uani 1 1 d . A . C144 C 0.06581(19) 0.2397(6) 0.0506(2) 0.080(2) Uani 1 1 d . A . F147 F 0.09646(12) 0.2085(6) 0.04038(15) 0.130(2) Uani 1 1 d . . . F148 F 0.06196(18) 0.3564(4) 0.04662(17) 0.166(2) Uani 1 1 d . . . C145 C 0.0435(2) 0.1821(8) 0.0132(3) 0.1031(16) Uani 1 1 d DU . . F149 F 0.04929(13) 0.0619(4) 0.01154(16) 0.1087(14) Uani 1 1 d U A . F140 F 0.05628(11) 0.2398(4) -0.03421(13) 0.0953(13) Uani 1 1 d U A . C146 C 0.0080(2) 0.2012(9) 0.0065(4) 0.1246(17) Uani 1 1 d DU A . F14A F -0.00063(14) 0.1525(5) -0.03641(17) 0.1389(17) Uani 1 1 d U . . F14B F 0.00458(17) 0.3192(5) 0.0026(3) 0.163(2) Uani 1 1 d U . . F14C F -0.00226(12) 0.1412(5) 0.04488(15) 0.1134(15) Uani 1 1 d U . . C15 C 0.13569(15) 0.2108(5) 0.2287(2) 0.0602(16) Uani 1 1 d . . . H15 H 0.1373 0.1352 0.2146 0.072 Uiso 1 1 calc R A . C16 C 0.16192(14) 0.2503(4) 0.25638(19) 0.0548(14) Uani 1 1 d . A . H16 H 0.1818 0.2027 0.2607 0.066 Uiso 1 1 calc R . . C2 C 0.26079(14) 0.2892(5) 0.38042(18) 0.0573(15) Uani 1 1 d . . . H2A H 0.2619 0.2117 0.3647 0.069 Uiso 1 1 calc R A . H2B H 0.2761 0.2854 0.4079 0.069 Uiso 1 1 calc R . . C21 C 0.18311(13) 0.5430(4) 0.34233(16) 0.0440(12) Uani 1 1 d . . . C22 C 0.19535(16) 0.6464(5) 0.3259(2) 0.0635(16) Uani 1 1 d . A . H22 H 0.2084 0.6463 0.2984 0.076 Uiso 1 1 calc R . . C23 C 0.18932(16) 0.7525(5) 0.3482(2) 0.0694(18) Uani 1 1 d . . . H23 H 0.1984 0.8238 0.3361 0.083 Uiso 1 1 calc R A . C24 C 0.17035(16) 0.7549(5) 0.3874(2) 0.0597(15) Uani 1 1 d . A . C241 C 0.1615(2) 0.8682(7) 0.4166(3) 0.0426(15) Uani 0.5 1 d PDU A 1 F241 F 0.19416(14) 0.9102(5) 0.4306(2) 0.0545(14) Uani 0.5 1 d PDU A 1 F242 F 0.14530(14) 0.8469(5) 0.45601(16) 0.0452(13) Uani 0.5 1 d PDU A 1 C242 C 0.14429(19) 0.9708(7) 0.3918(3) 0.0461(14) Uani 0.5 1 d PDU A 1 F243 F 0.16407(15) 0.9971(5) 0.3554(2) 0.0580(15) Uani 0.5 1 d PDU A 1 F244 F 0.14729(17) 1.0693(5) 0.4178(2) 0.0615(16) Uani 0.5 1 d PDU A 1 C243 C 0.1069(2) 0.9606(8) 0.3797(3) 0.0610(15) Uani 0.5 1 d PDU A 1 F245 F 0.09919(15) 0.8474(5) 0.3684(3) 0.0677(17) Uani 0.5 1 d PDU A 1 F246 F 0.08859(16) 0.9761(7) 0.4195(2) 0.0711(17) Uani 0.5 1 d PDU A 1 C244 C 0.0916(2) 1.0465(8) 0.3433(3) 0.0768(16) Uani 0.5 1 d PDU A 1 F247 F 0.1013(2) 1.0113(7) 0.3000(2) 0.090(2) Uani 0.5 1 d PDU A 1 F248 F 0.10896(19) 1.1490(6) 0.3486(3) 0.0841(19) Uani 0.5 1 d PDU A 1 C245 C 0.0566(2) 1.0801(9) 0.3382(4) 0.0895(17) Uani 0.5 1 d PDU A 1 F249 F 0.0528(2) 1.1698(8) 0.3040(3) 0.098(2) Uani 0.5 1 d PDU A 1 F240 F 0.0454(2) 1.1364(8) 0.3799(3) 0.100(2) Uani 0.5 1 d PDU A 1 C246 C 0.0288(3) 0.9893(10) 0.3308(4) 0.1106(18) Uani 0.5 1 d PDU A 1 F24A F 0.0380(3) 0.9258(9) 0.2958(4) 0.130(3) Uani 0.5 1 d PDU A 1 F24B F -0.0018(2) 1.0370(9) 0.3253(4) 0.117(2) Uani 0.5 1 d PDU A 1 F24C F 0.0315(2) 0.9211(8) 0.3660(3) 0.105(2) Uani 0.5 1 d PDU A 1 C247 C 0.1714(3) 0.8716(11) 0.4079(4) 0.110(2) Uani 0.5 1 d PDU A 2 F24D F 0.1942(2) 0.9584(8) 0.3898(4) 0.114(2) Uani 0.5 1 d PDU A 2 F24E F 0.1807(3) 0.8676(9) 0.4516(3) 0.126(3) Uani 0.5 1 d PDU A 2 C248 C 0.1369(3) 0.9308(9) 0.4066(4) 0.1145(18) Uani 0.5 1 d PDU A 2 F24F F 0.1164(3) 0.8529(9) 0.4299(4) 0.143(3) Uani 0.5 1 d PDU A 2 F24G F 0.1379(3) 1.0362(7) 0.4284(3) 0.113(3) Uani 0.5 1 d PDU A 2 C249 C 0.1198(3) 0.9529(10) 0.3618(4) 0.1211(18) Uani 0.5 1 d PDU A 2 F24H F 0.1462(3) 0.9990(10) 0.3347(4) 0.132(3) Uani 0.5 1 d PDU A 2 F24I F 0.1173(2) 0.8563(8) 0.3357(3) 0.126(2) Uani 0.5 1 d PDU A 2 C240 C 0.0863(3) 1.0212(11) 0.3597(4) 0.1292(18) Uani 0.5 1 d PDU A 2 F24J F 0.0679(3) 1.0251(11) 0.4008(3) 0.138(3) Uani 0.5 1 d PDU A 2 F24K F 0.0943(3) 1.1385(9) 0.3541(5) 0.134(3) Uani 0.5 1 d PDU A 2 C24A C 0.0622(3) 1.0050(11) 0.3238(4) 0.1387(18) Uani 0.5 1 d PDU A 2 F24L F 0.0812(2) 1.0084(11) 0.2821(3) 0.121(3) Uani 0.5 1 d PDU A 2 F24M F 0.0503(3) 0.8822(10) 0.3308(5) 0.157(3) Uani 0.5 1 d PDU A 2 C24B C 0.0299(4) 1.0726(12) 0.3125(5) 0.1610(19) Uani 0.5 1 d PDU A 2 F24N F 0.0166(3) 1.1087(14) 0.3502(4) 0.180(3) Uani 0.5 1 d PDU A 2 F24O F 0.0175(3) 1.0079(13) 0.2795(4) 0.174(3) Uani 0.5 1 d PDU A 2 F24P F 0.0372(3) 1.1721(11) 0.2952(5) 0.171(3) Uani 0.5 1 d PDU A 2 C25 C 0.1566(2) 0.6501(5) 0.40389(19) 0.075(2) Uani 1 1 d . . . H25 H 0.1428 0.6507 0.4308 0.09 Uiso 1 1 calc R A . C26 C 0.16299(18) 0.5448(5) 0.38136(18) 0.0631(17) Uani 1 1 d . A . H26 H 0.1535 0.4734 0.3928 0.076 Uiso 1 1 calc R . . P2 P 0.27698(4) 0.40188(11) 0.34143(4) 0.0440(3) Uani 1 1 d . A . C31 C 0.32111(14) 0.3570(4) 0.33366(17) 0.0504(13) Uani 1 1 d . . . C32 C 0.34854(13) 0.4259(4) 0.34730(17) 0.0472(12) Uani 1 1 d . A . H32 H 0.3445 0.4971 0.3637 0.057 Uiso 1 1 calc R . . C33 C 0.38184(14) 0.3934(5) 0.33760(19) 0.0544(14) Uani 1 1 d . . . H33 H 0.4005 0.4416 0.3474 0.065 Uiso 1 1 calc R A . C34 C 0.38775(14) 0.2901(5) 0.3135(2) 0.0564(15) Uani 1 1 d . A . C341 C 0.42424(16) 0.2586(5) 0.3005(2) 0.0615(16) Uani 1 1 d . . . F341 F 0.44271(9) 0.3568(3) 0.29218(13) 0.0789(11) Uani 1 1 d . A . F342 F 0.42410(10) 0.1932(4) 0.26069(12) 0.0864(12) Uani 1 1 d . A . C342 C 0.44357(15) 0.1858(5) 0.3372(2) 0.0574(15) Uani 1 1 d . A . F343 F 0.44848(9) 0.2551(3) 0.37430(12) 0.0712(10) Uani 1 1 d . . . F344 F 0.42308(9) 0.0958(3) 0.34944(15) 0.0761(11) Uani 1 1 d . . . C343 C 0.47881(14) 0.1340(5) 0.32254(19) 0.0544(14) Uani 1 1 d . . . F345 F 0.49650(8) 0.2169(3) 0.30019(12) 0.0675(10) Uani 1 1 d . A . F346 F 0.47285(9) 0.0442(3) 0.29300(14) 0.0756(11) Uani 1 1 d . A . C344 C 0.50119(16) 0.0878(5) 0.3631(2) 0.0641(17) Uani 1 1 d . A . F347 F 0.51439(10) 0.1800(4) 0.38561(13) 0.0865(12) Uani 1 1 d . . . F348 F 0.48137(10) 0.0258(4) 0.39178(14) 0.0916(12) Uani 1 1 d . . . C345 C 0.53138(16) 0.0070(5) 0.3488(2) 0.0671(18) Uani 1 1 d . . . F349 F 0.54800(10) 0.0582(4) 0.31372(15) 0.0902(13) Uani 1 1 d . A . F340 F 0.51904(11) -0.0956(3) 0.3338(2) 0.1077(17) Uani 1 1 d . A . C346 C 0.5572(2) -0.0210(8) 0.3864(3) 0.097(3) Uani 1 1 d . A . F34A F 0.57430(14) 0.0726(6) 0.3988(2) 0.159(2) Uani 1 1 d . . . F34B F 0.58051(11) -0.0967(4) 0.37165(17) 0.1038(15) Uani 1 1 d . . . F34C F 0.54260(14) -0.0601(7) 0.4229(2) 0.205(3) Uani 1 1 d . . . C35 C 0.36022(17) 0.2183(6) 0.3008(2) 0.079(2) Uani 1 1 d . . . H35 H 0.3642 0.1458 0.2852 0.095 Uiso 1 1 calc R A . C36 C 0.32760(16) 0.2517(5) 0.3106(2) 0.0704(18) Uani 1 1 d . A . H36 H 0.309 0.2023 0.3017 0.085 Uiso 1 1 calc R . . C41 C 0.28020(13) 0.5387(5) 0.37469(17) 0.0486(13) Uani 1 1 d . . . C42 C 0.27883(17) 0.6449(5) 0.35225(19) 0.0656(17) Uani 1 1 d . A . H42 H 0.2761 0.6447 0.3196 0.079 Uiso 1 1 calc R . . C43 C 0.28115(17) 0.7513(5) 0.3742(2) 0.080(2) Uani 1 1 d . . . H43 H 0.2799 0.8232 0.3574 0.096 Uiso 1 1 calc R A . C44 C 0.28532(15) 0.7516(6) 0.4219(2) 0.0721(18) Uani 1 1 d . A . C441 C 0.2851(2) 0.8856(9) 0.4385(3) 0.057(2) Uani 0.5 1 d PDU A 1 F441 F 0.27419(17) 0.8852(7) 0.4834(2) 0.0695(19) Uani 0.5 1 d PDU A 1 F442 F 0.26701(16) 0.9670(6) 0.4155(2) 0.0644(18) Uani 0.5 1 d PDU A 1 C442 C 0.3225(2) 0.9255(7) 0.4406(3) 0.056(2) Uani 0.5 1 d PDU A 1 F443 F 0.34492(19) 0.8507(6) 0.4582(2) 0.073(2) Uani 0.5 1 d PDU A 1 F444 F 0.3309(2) 0.9565(8) 0.3973(2) 0.082(2) Uani 0.5 1 d PDU A 1 C443 C 0.3268(2) 1.0444(7) 0.4677(3) 0.051(2) Uani 0.5 1 d PDU A 1 F445 F 0.30917(16) 1.0510(6) 0.5063(2) 0.0696(18) Uani 0.5 1 d PDU A 1 F446 F 0.3114(2) 1.1116(6) 0.4349(2) 0.084(2) Uani 0.5 1 d PDU A 1 C444 C 0.3635(2) 1.0866(6) 0.4747(3) 0.046(2) Uani 0.5 1 d PDU A 1 F447 F 0.37574(15) 1.0369(5) 0.51333(18) 0.0522(15) Uani 0.5 1 d PDU A 1 F448 F 0.38155(17) 1.0503(7) 0.4376(2) 0.068(2) Uani 0.5 1 d PDU A 1 C445 C 0.3677(2) 1.2201(7) 0.4774(3) 0.063(2) Uani 0.5 1 d PDU A 1 F449 F 0.3423(2) 1.2677(6) 0.5002(3) 0.082(2) Uani 0.5 1 d PDU A 1 F440 F 0.3634(3) 1.2670(6) 0.4363(2) 0.108(3) Uani 0.5 1 d PDU A 1 C446 C 0.4013(3) 1.2636(8) 0.4985(3) 0.078(3) Uani 0.5 1 d PDU A 1 F44A F 0.4039(3) 1.3787(6) 0.4921(3) 0.107(3) Uani 0.5 1 d PDU A 1 F44B F 0.40308(18) 1.2458(6) 0.5420(2) 0.0718(19) Uani 0.5 1 d PDU A 1 F44C F 0.4280(2) 1.2041(7) 0.4820(3) 0.094(2) Uani 0.5 1 d PDU A 1 C447 C 0.2893(2) 0.8531(9) 0.4556(3) 0.058(2) Uani 0.5 1 d PDU A 2 F44D F 0.28575(18) 0.8265(6) 0.5014(2) 0.0692(19) Uani 0.5 1 d PDU A 2 F44E F 0.26318(16) 0.9238(6) 0.4437(3) 0.0711(19) Uani 0.5 1 d PDU A 2 C448 C 0.3232(2) 0.9210(7) 0.4493(3) 0.053(2) Uani 0.5 1 d PDU A 2 F44F F 0.3336(2) 0.9131(6) 0.4056(2) 0.062(2) Uani 0.5 1 d PDU A 2 F44G F 0.34567(18) 0.8509(6) 0.4737(2) 0.0511(17) Uani 0.5 1 d PDU A 2 C449 C 0.3282(2) 1.0474(7) 0.4692(4) 0.059(3) Uani 0.5 1 d PDU A 2 F44H F 0.30239(19) 1.1261(6) 0.4612(3) 0.081(2) Uani 0.5 1 d PDU A 2 F44I F 0.3260(2) 1.0256(6) 0.5150(2) 0.073(2) Uani 0.5 1 d PDU A 2 C440 C 0.3615(2) 1.1172(9) 0.4616(3) 0.081(3) Uani 0.5 1 d PDU A 2 F44J F 0.3576(3) 1.1848(9) 0.4225(3) 0.124(3) Uani 0.5 1 d PDU A 2 F44K F 0.3872(2) 1.0398(7) 0.4551(3) 0.094(3) Uani 0.5 1 d PDU A 2 C44A C 0.3730(3) 1.2055(9) 0.4980(3) 0.091(3) Uani 0.5 1 d PDU A 2 F44L F 0.3851(3) 1.1425(10) 0.5343(3) 0.132(3) Uani 0.5 1 d PDU A 2 F44M F 0.3460(2) 1.2580(8) 0.5161(3) 0.096(3) Uani 0.5 1 d PDU A 2 C44B C 0.4007(3) 1.2922(10) 0.4868(4) 0.128(3) Uani 0.5 1 d PDU A 2 F44N F 0.4147(3) 1.3460(10) 0.5223(3) 0.130(3) Uani 0.5 1 d PDU A 2 F44O F 0.3912(4) 1.3727(10) 0.4589(5) 0.184(4) Uani 0.5 1 d PDU A 2 F44P F 0.4252(2) 1.2442(10) 0.4621(3) 0.148(3) Uani 0.5 1 d PDU A 2 C45 C 0.28656(17) 0.6477(7) 0.4453(2) 0.091(2) Uani 1 1 d . . . H45 H 0.2891 0.6486 0.478 0.109 Uiso 1 1 calc R A . C46 C 0.28422(17) 0.5403(6) 0.42245(19) 0.0722(18) Uani 1 1 d . A . H46 H 0.2854 0.4683 0.4393 0.087 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 0.08309(14) 0.02605(7) 0.03464(7) 0.00083(7) 0.00706(8) -0.00280(9) Cl1 0.0598(12) 0.0491(9) 0.0484(10) -0.0124(8) 0.0370(9) -0.0204(9) C01 0.0598(12) 0.0491(9) 0.0484(10) -0.0124(8) 0.0370(9) -0.0204(9) Cl2 0.0776(15) 0.0488(9) 0.0213(8) 0.0075(7) -0.0221(9) 0.0089(10) C02 0.0776(15) 0.0488(9) 0.0213(8) 0.0075(7) -0.0221(9) 0.0089(10) P1 0.0566(7) 0.0341(5) 0.0348(5) 0.0064(4) -0.0025(5) 0.0025(5) C10 0.057(3) 0.052(3) 0.051(3) 0.023(2) -0.003(2) -0.005(2) C1 0.053(3) 0.040(2) 0.051(3) 0.013(2) 0.006(2) 0.004(2) C11 0.054(3) 0.035(2) 0.047(2) 0.0015(19) -0.003(2) 0.005(2) C12 0.058(3) 0.038(2) 0.046(2) 0.001(2) 0.003(2) 0.008(2) C13 0.050(3) 0.047(2) 0.050(3) -0.002(2) 0.001(2) 0.009(2) C14 0.055(3) 0.042(2) 0.062(3) 0.000(2) -0.001(3) 0.005(2) C141 0.053(3) 0.044(3) 0.069(3) -0.006(2) 0.004(3) 0.001(2) F141 0.070(2) 0.0505(16) 0.080(2) -0.0002(16) -0.0004(17) -0.0166(16) F142 0.0455(17) 0.081(2) 0.089(2) -0.0116(19) 0.0033(17) 0.0052(17) C142 0.045(3) 0.040(2) 0.068(3) -0.003(2) -0.006(2) 0.002(2) F143 0.0458(16) 0.0609(17) 0.0688(19) -0.0102(15) -0.0050(14) 0.0093(14) F144 0.0707(19) 0.0421(15) 0.074(2) -0.0036(14) -0.0144(16) -0.0055(15) C143 0.050(3) 0.048(3) 0.092(4) -0.015(3) -0.015(3) 0.010(2) F145 0.083(2) 0.0510(18) 0.096(3) -0.0056(17) -0.020(2) -0.0123(17) F146 0.052(2) 0.118(3) 0.141(3) -0.055(3) -0.026(2) 0.021(2) C144 0.102(5) 0.060(3) 0.077(4) -0.004(3) -0.040(4) 0.005(3) F147 0.088(3) 0.233(6) 0.068(3) 0.016(3) -0.013(2) -0.009(4) F148 0.312(6) 0.062(3) 0.121(3) 0.010(2) -0.125(4) -0.024(3) C145 0.112(3) 0.100(3) 0.097(3) -0.009(3) -0.028(3) 0.012(3) F149 0.139(3) 0.085(2) 0.102(3) -0.013(2) -0.027(3) 0.034(2) F140 0.102(3) 0.122(3) 0.062(2) -0.008(2) -0.0084(19) -0.002(2) C146 0.129(3) 0.123(3) 0.121(3) 0.001(3) -0.033(3) 0.006(3) F14A 0.166(4) 0.138(4) 0.110(3) 0.000(3) -0.080(3) -0.007(3) F14B 0.161(4) 0.107(3) 0.219(5) -0.006(3) -0.046(4) 0.045(3) F14C 0.115(3) 0.154(4) 0.072(2) 0.000(3) 0.000(2) -0.018(3) C15 0.066(3) 0.040(2) 0.075(4) -0.008(2) -0.010(3) 0.009(2) C16 0.056(3) 0.041(2) 0.067(3) -0.007(2) -0.014(3) 0.015(2) C2 0.066(3) 0.053(3) 0.053(3) 0.021(2) -0.010(3) -0.002(3) C21 0.054(3) 0.032(2) 0.045(2) 0.0023(18) -0.002(2) 0.0037(19) C22 0.075(4) 0.044(3) 0.073(3) 0.011(2) 0.026(3) 0.012(3) C23 0.068(4) 0.035(2) 0.106(5) 0.009(3) 0.021(3) 0.006(3) C24 0.074(4) 0.044(3) 0.061(3) -0.005(2) -0.011(3) 0.013(3) C241 0.044(3) 0.040(3) 0.044(3) -0.014(3) -0.001(3) 0.008(3) F241 0.047(3) 0.056(3) 0.060(3) -0.023(2) -0.002(2) 0.006(2) F242 0.053(3) 0.050(3) 0.033(2) -0.011(2) 0.005(2) 0.013(2) C242 0.048(3) 0.038(3) 0.053(3) -0.010(2) 0.010(2) 0.013(2) F243 0.057(3) 0.041(3) 0.077(3) 0.010(2) 0.025(3) 0.018(2) F244 0.068(3) 0.041(2) 0.076(3) -0.019(3) 0.012(3) 0.012(3) C243 0.049(3) 0.068(3) 0.066(3) -0.004(3) 0.006(3) 0.016(3) F245 0.041(3) 0.063(3) 0.098(4) -0.006(3) -0.006(3) 0.000(3) F246 0.055(3) 0.094(4) 0.065(3) 0.006(3) 0.020(3) 0.012(3) C244 0.076(3) 0.084(3) 0.071(3) -0.005(3) 0.008(3) 0.036(3) F247 0.101(4) 0.102(4) 0.068(3) -0.001(3) 0.028(3) 0.043(4) F248 0.082(4) 0.076(3) 0.094(4) 0.016(3) 0.010(4) 0.033(3) C245 0.080(3) 0.098(3) 0.090(3) -0.017(3) -0.006(3) 0.034(3) F249 0.092(4) 0.106(4) 0.096(4) -0.005(4) -0.011(4) 0.037(4) F240 0.087(4) 0.122(5) 0.089(4) -0.033(3) -0.004(3) 0.048(4) C246 0.094(3) 0.115(3) 0.123(3) -0.029(3) 0.004(3) 0.008(3) F24A 0.123(5) 0.132(5) 0.135(4) -0.056(4) 0.015(5) -0.009(4) F24B 0.083(4) 0.120(5) 0.149(5) -0.052(4) -0.010(4) 0.004(4) F24C 0.088(4) 0.099(4) 0.127(4) -0.012(4) -0.005(4) -0.008(4) C247 0.139(3) 0.084(4) 0.107(4) -0.026(4) 0.001(4) 0.031(3) F24D 0.125(4) 0.088(5) 0.128(5) -0.023(4) -0.011(4) 0.019(4) F24E 0.175(6) 0.097(5) 0.105(4) -0.034(4) -0.010(4) 0.033(5) C248 0.141(3) 0.092(3) 0.111(3) -0.027(3) 0.019(3) 0.031(3) F24F 0.175(5) 0.104(4) 0.153(5) -0.009(4) 0.072(5) 0.027(4) F24G 0.143(6) 0.091(4) 0.107(5) -0.034(4) 0.019(4) 0.036(4) C249 0.131(3) 0.113(3) 0.119(3) -0.026(3) 0.003(3) 0.042(3) F24H 0.141(5) 0.135(5) 0.120(5) -0.005(5) 0.021(4) 0.040(4) F24I 0.134(5) 0.111(4) 0.132(5) -0.035(4) -0.053(4) 0.060(4) C240 0.128(3) 0.132(3) 0.128(3) -0.028(3) 0.006(3) 0.042(3) F24J 0.135(5) 0.160(6) 0.120(4) -0.020(5) 0.013(4) 0.057(5) F24K 0.125(6) 0.121(4) 0.157(6) -0.025(5) 0.004(5) 0.040(4) C24A 0.126(3) 0.151(3) 0.140(3) -0.012(3) -0.003(3) 0.027(3) F24L 0.100(4) 0.142(6) 0.121(4) -0.002(5) -0.012(4) 0.025(4) F24M 0.142(6) 0.156(4) 0.174(6) 0.006(5) -0.001(5) -0.006(4) C24B 0.137(3) 0.188(3) 0.158(4) -0.018(3) -0.002(3) 0.050(3) F24N 0.146(6) 0.218(7) 0.177(5) -0.026(5) 0.008(5) 0.065(5) F24O 0.142(6) 0.218(6) 0.160(5) -0.011(5) -0.030(5) 0.024(6) F24P 0.160(6) 0.181(5) 0.171(6) -0.013(5) -0.001(5) 0.070(5) C25 0.133(6) 0.054(3) 0.038(3) 0.002(2) 0.010(3) 0.019(4) C26 0.108(5) 0.039(3) 0.042(2) 0.001(2) 0.012(3) 0.003(3) P2 0.0510(7) 0.0417(6) 0.0392(6) 0.0017(5) 0.0025(5) -0.0025(5) C31 0.060(3) 0.042(2) 0.049(3) -0.007(2) 0.000(2) -0.001(2) C32 0.056(3) 0.040(2) 0.046(2) -0.009(2) 0.008(2) -0.005(2) C33 0.057(3) 0.042(2) 0.064(3) 0.001(2) 0.006(3) -0.006(2) C34 0.058(3) 0.050(3) 0.062(3) -0.004(2) 0.007(3) 0.006(3) C341 0.068(4) 0.055(3) 0.062(3) -0.004(3) 0.010(3) 0.004(3) F341 0.071(2) 0.068(2) 0.098(2) 0.0312(19) 0.0282(19) 0.0117(18) F342 0.088(2) 0.111(3) 0.060(2) -0.022(2) 0.0017(18) 0.033(2) C342 0.067(3) 0.042(3) 0.063(3) 0.002(2) 0.015(3) -0.002(2) F343 0.084(2) 0.0649(19) 0.065(2) -0.0121(16) 0.0054(18) 0.0082(18) F344 0.0580(19) 0.0523(17) 0.118(3) 0.0184(19) 0.0174(19) 0.0004(15) C343 0.053(3) 0.051(3) 0.059(3) -0.001(2) 0.008(3) -0.003(2) F345 0.0603(18) 0.0663(19) 0.076(2) 0.0155(17) 0.0137(16) 0.0004(16) F346 0.063(2) 0.067(2) 0.097(2) -0.0287(18) -0.0026(18) 0.0109(16) C344 0.068(4) 0.054(3) 0.071(4) 0.001(3) 0.007(3) -0.003(3) F347 0.093(3) 0.086(3) 0.080(2) -0.015(2) -0.023(2) 0.017(2) F348 0.080(2) 0.100(3) 0.096(3) 0.046(2) 0.027(2) 0.015(2) C345 0.061(4) 0.049(3) 0.092(4) 0.006(3) 0.004(3) 0.000(3) F349 0.076(2) 0.099(3) 0.097(3) 0.024(2) 0.028(2) 0.014(2) F340 0.079(3) 0.051(2) 0.193(5) -0.010(3) -0.006(3) 0.0076(19) C346 0.073(5) 0.114(6) 0.104(6) 0.020(5) 0.016(4) 0.022(4) F34A 0.104(3) 0.184(5) 0.188(5) -0.067(4) -0.065(3) 0.052(4) F34B 0.079(3) 0.103(3) 0.129(4) 0.021(3) 0.000(3) 0.031(2) F34C 0.119(4) 0.353(8) 0.146(4) 0.145(4) 0.046(3) 0.114(4) C35 0.081(4) 0.062(3) 0.094(4) -0.040(3) -0.002(4) 0.008(3) C36 0.061(4) 0.059(3) 0.091(4) -0.033(3) 0.003(3) -0.005(3) C41 0.052(3) 0.053(3) 0.041(2) -0.009(2) 0.001(2) 0.000(2) C42 0.096(4) 0.051(3) 0.049(3) -0.010(2) -0.018(3) 0.015(3) C43 0.090(4) 0.054(3) 0.095(4) -0.030(3) -0.034(4) 0.016(3) C44 0.054(3) 0.095(4) 0.067(3) -0.043(3) 0.010(3) -0.013(3) C441 0.059(5) 0.073(5) 0.040(4) -0.021(4) 0.000(4) -0.007(4) F441 0.069(4) 0.085(4) 0.055(3) -0.028(3) 0.023(3) -0.012(3) F442 0.060(4) 0.059(3) 0.074(4) -0.015(3) -0.007(3) 0.001(3) C442 0.060(4) 0.070(4) 0.038(4) -0.024(4) 0.004(4) -0.005(4) F443 0.079(4) 0.064(4) 0.075(4) -0.037(3) -0.007(4) 0.005(3) F444 0.097(5) 0.117(6) 0.031(3) -0.006(3) -0.003(3) -0.023(5) C443 0.051(4) 0.045(4) 0.056(4) -0.010(4) -0.006(4) 0.011(4) F445 0.055(3) 0.070(4) 0.084(4) -0.050(3) 0.019(3) 0.003(3) F446 0.108(5) 0.055(3) 0.088(4) -0.009(3) -0.052(4) 0.029(4) C444 0.059(4) 0.041(4) 0.037(4) -0.015(3) 0.005(3) 0.003(3) F447 0.067(3) 0.040(3) 0.049(3) 0.007(2) -0.015(3) -0.007(3) F448 0.068(4) 0.091(5) 0.047(3) -0.025(3) 0.024(3) -0.012(4) C445 0.106(5) 0.037(4) 0.045(4) 0.000(3) -0.015(4) -0.008(4) F449 0.106(5) 0.052(3) 0.088(5) -0.022(3) -0.030(4) 0.022(4) F440 0.209(8) 0.047(3) 0.065(4) 0.018(3) -0.040(4) -0.032(5) C446 0.103(5) 0.060(5) 0.072(5) -0.022(4) 0.002(5) -0.026(5) F44A 0.166(7) 0.073(4) 0.084(5) -0.004(4) -0.010(5) -0.062(4) F44B 0.077(4) 0.061(3) 0.077(4) -0.019(3) -0.016(3) -0.020(3) F44C 0.095(5) 0.098(5) 0.090(5) -0.027(4) 0.029(4) -0.035(4) C447 0.046(4) 0.073(5) 0.053(5) -0.029(4) 0.002(4) 0.008(4) F44D 0.079(4) 0.079(4) 0.050(3) -0.028(3) 0.018(3) -0.009(4) F44E 0.057(4) 0.066(4) 0.090(4) -0.041(3) -0.002(3) 0.015(3) C448 0.060(5) 0.065(5) 0.035(4) -0.017(4) 0.004(4) 0.006(4) F44F 0.094(5) 0.061(4) 0.031(3) 0.005(3) 0.013(3) 0.008(3) F44G 0.072(4) 0.043(3) 0.039(3) -0.009(2) -0.014(3) 0.000(3) C449 0.078(5) 0.052(4) 0.048(4) 0.005(4) -0.007(5) 0.008(4) F44H 0.075(4) 0.056(4) 0.112(6) -0.005(4) -0.023(4) 0.007(3) F44I 0.123(6) 0.060(4) 0.037(3) -0.001(3) 0.008(4) -0.011(4) C440 0.096(5) 0.092(6) 0.056(5) -0.010(4) 0.000(5) -0.015(5) F44J 0.176(7) 0.137(6) 0.060(4) 0.027(4) -0.015(5) -0.065(6) F44K 0.083(5) 0.079(5) 0.121(7) -0.038(5) 0.006(5) -0.017(4) C44A 0.112(6) 0.107(6) 0.056(5) -0.019(4) 0.023(5) -0.033(5) F44L 0.155(7) 0.156(7) 0.083(5) 0.020(5) -0.048(5) -0.043(6) F44M 0.106(5) 0.092(5) 0.091(5) -0.052(4) 0.014(4) -0.017(4) C44B 0.148(6) 0.147(6) 0.090(6) -0.027(5) 0.018(6) -0.071(6) F44N 0.136(7) 0.163(7) 0.093(5) -0.058(5) 0.021(5) -0.063(6) F44O 0.234(9) 0.151(7) 0.167(8) 0.034(7) -0.038(8) -0.106(6) F44P 0.155(6) 0.197(8) 0.094(5) -0.060(5) 0.073(5) -0.103(5) C45 0.090(4) 0.140(6) 0.043(3) -0.031(3) 0.025(3) -0.056(4) C46 0.088(4) 0.088(4) 0.040(3) -0.001(3) 0.006(3) -0.037(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C01 2.077(10) . ? Pt1 C02 2.106(9) . ? Pt1 P2 2.2370(13) . ? Pt1 P1 2.2504(14) . ? Pt1 Cl1 2.317(2) . ? Pt1 Cl2 2.341(2) . ? C01 H01A 0.98 . ? C01 H01B 0.98 . ? C01 H01C 0.98 . ? C02 H02A 0.98 . ? C02 H02B 0.98 . ? C02 H02C 0.98 . ? P1 C11 1.814(5) . ? P1 C1 1.820(5) . ? P1 C21 1.826(5) . ? C10 C2 1.522(8) . ? C10 C1 1.546(7) . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? C1 H1A 0.99 . ? C1 H1B 0.99 . ? C11 C12 1.375(7) . ? C11 C16 1.399(7) . ? C12 C13 1.386(7) . ? C12 H12 0.95 . ? C13 C14 1.394(7) . ? C13 H13 0.95 . ? C14 C15 1.376(7) . ? C14 C141 1.507(8) . ? C141 F142 1.349(6) . ? C141 F141 1.363(6) . ? C141 C142 1.547(8) . ? C142 F144 1.346(6) . ? C142 F143 1.357(6) . ? C142 C143 1.555(8) . ? C143 F146 1.346(7) . ? C143 F145 1.350(6) . ? C143 C144 1.525(9) . ? C144 F147 1.283(8) . ? C144 F148 1.334(8) . ? C144 C145 1.526(10) . ? C145 F149 1.381(9) . ? C145 C146 1.411(10) . ? C145 F140 1.603(9) . ? C146 F14B 1.346(11) . ? C146 F14C 1.364(11) . ? C146 F14A 1.395(11) . ? C15 C16 1.367(8) . ? C15 H15 0.95 . ? C16 H16 0.95 . ? C2 P2 1.819(5) . ? C2 H2A 0.99 . ? C2 H2B 0.99 . ? C21 C22 1.352(7) . ? C21 C26 1.382(7) . ? C22 C23 1.383(8) . ? C22 H22 0.95 . ? C23 C24 1.360(9) . ? C23 H23 0.95 . ? C24 C25 1.388(8) . ? C24 C247 1.448(14) . ? C24 C241 1.575(9) . ? C241 F242 1.331(9) . ? C241 F241 1.413(9) . ? C241 C242 1.517(10) . ? C242 F243 1.343(9) . ? C242 F244 1.349(9) . ? C242 C243 1.497(11) . ? C243 F245 1.356(10) . ? C243 F246 1.372(10) . ? C243 C244 1.547(12) . ? C244 F248 1.349(11) . ? C244 F247 1.371(11) . ? C244 C245 1.422(12) . ? C245 F249 1.422(12) . ? C245 F240 1.437(12) . ? C245 C246 1.506(14) . ? C246 F24C 1.280(13) . ? C246 F24A 1.296(14) . ? C246 F24B 1.316(13) . ? C247 F24E 1.311(13) . ? C247 F24D 1.428(13) . ? C247 C248 1.502(14) . ? C248 F24G 1.350(12) . ? C248 F24F 1.370(13) . ? C248 C249 1.469(13) . ? C249 F24I 1.332(13) . ? C249 F24H 1.401(14) . ? C249 C240 1.516(14) . ? C240 F24K 1.373(14) . ? C240 F24J 1.397(13) . ? C240 C24A 1.406(14) . ? C24A F24L 1.420(14) . ? C24A F24M 1.480(15) . ? C24A C24B 1.504(15) . ? C24B F24P 1.265(16) . ? C24B F24N 1.279(16) . ? C24B F24O 1.292(16) . ? C25 C26 1.382(8) . ? C25 H25 0.95 . ? C26 H26 0.95 . ? P2 C31 1.808(6) . ? P2 C41 1.827(5) . ? C31 C32 1.376(7) . ? C31 C36 1.390(7) . ? C32 C33 1.380(7) . ? C32 H32 0.95 . ? C33 C34 1.381(7) . ? C33 H33 0.95 . ? C34 C35 1.391(8) . ? C34 C341 1.517(8) . ? C341 F341 1.346(7) . ? C341 F342 1.368(7) . ? C341 C342 1.535(8) . ? C342 F343 1.342(6) . ? C342 F344 1.344(6) . ? C342 C343 1.555(8) . ? C343 F345 1.336(6) . ? C343 F346 1.345(6) . ? C343 C344 1.546(8) . ? C344 F347 1.330(7) . ? C344 F348 1.337(7) . ? C344 C345 1.549(9) . ? C345 F340 1.327(7) . ? C345 F349 1.341(7) . ? C345 C346 1.508(10) . ? C346 F34C 1.284(10) . ? C346 F34A 1.298(10) . ? C346 F34B 1.323(9) . ? C35 C36 1.358(9) . ? C35 H35 0.95 . ? C36 H36 0.95 . ? C41 C42 1.367(8) . ? C41 C46 1.389(7) . ? C42 C43 1.364(8) . ? C42 H42 0.95 . ? C43 C44 1.385(9) . ? C43 H43 0.95 . ? C44 C45 1.358(10) . ? C44 C447 1.514(11) . ? C44 C441 1.591(12) . ? C441 F442 1.334(11) . ? C441 F441 1.371(10) . ? C441 C442 1.525(11) . ? C442 F443 1.314(10) . ? C442 F444 1.344(10) . ? C442 C443 1.564(10) . ? C443 F445 1.319(10) . ? C443 F446 1.350(11) . ? C443 C444 1.519(10) . ? C444 F447 1.334(9) . ? C444 F448 1.352(9) . ? C444 C445 1.521(10) . ? C445 F440 1.311(10) . ? C445 F449 1.312(11) . ? C445 C446 1.518(12) . ? C446 F44B 1.276(11) . ? C446 F44A 1.320(11) . ? C446 F44C 1.331(11) . ? C447 F44E 1.337(11) . ? C447 F44D 1.365(10) . ? C447 C448 1.541(11) . ? C448 F44F 1.336(10) . ? C448 F44G 1.370(10) . ? C448 C449 1.552(11) . ? C449 F44I 1.350(12) . ? C449 F44H 1.361(11) . ? C449 C440 1.536(12) . ? C440 F44K 1.343(11) . ? C440 F44J 1.372(12) . ? C440 C44A 1.517(12) . ? C44A F44M 1.320(12) . ? C44A F44L 1.349(12) . ? C44A C44B 1.499(13) . ? C44B F44O 1.269(15) . ? C44B F44N 1.305(13) . ? C44B F44P 1.315(13) . ? C45 C46 1.386(10) . ? C45 H45 0.95 . ? C46 H46 0.95 . ? 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 C01 Pt1 P2 92.4(4) . . ? C02 Pt1 P2 170.4(4) . . ? C01 Pt1 P1 171.2(4) . . ? C02 Pt1 P1 94.6(4) . . ? P2 Pt1 P1 92.55(5) . . ? C01 Pt1 Cl1 3.2(4) . . ? C02 Pt1 Cl1 81.4(4) . . ? P2 Pt1 Cl1 91.01(8) . . ? P1 Pt1 Cl1 174.34(8) . . ? C01 Pt1 Cl2 83.8(4) . . ? C02 Pt1 Cl2 4.3(4) . . ? P2 Pt1 Cl2 174.32(8) . . ? P1 Pt1 Cl2 90.73(8) . . ? Pt1 C01 H01A 109.5 . . ? Pt1 C01 H01B 109.5 . . ? H01A C01 H01B 109.5 . . ? Pt1 C01 H01C 109.5 . . ? H01A C01 H01C 109.5 . . ? H01B C01 H01C 109.5 . . ? Pt1 C02 H02A 109.5 . . ? Pt1 C02 H02B 109.5 . . ? Pt1 C02 H02C 109.5 . . ? C11 P1 C1 101.6(2) . . ? C11 P1 C21 106.3(2) . . ? C1 P1 C21 106.1(2) . . ? C11 P1 Pt1 115.90(17) . . ? C1 P1 Pt1 116.18(17) . . ? C21 P1 Pt1 109.86(17) . . ? C2 C10 C1 115.1(4) . . ? C2 C10 H10A 108.5 . . ? C1 C10 H10A 108.5 . . ? C2 C10 H10B 108.5 . . ? C1 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? C10 C1 P1 114.5(3) . . ? C10 C1 H1A 108.6 . . ? P1 C1 H1A 108.6 . . ? C10 C1 H1B 108.6 . . ? P1 C1 H1B 108.6 . . ? H1A C1 H1B 107.6 . . ? C12 C11 C16 118.5(5) . . ? C12 C11 P1 123.8(4) . . ? C16 C11 P1 117.6(4) . . ? C11 C12 C13 120.9(5) . . ? C11 C12 H12 119.6 . . ? C13 C12 H12 119.6 . . ? C12 C13 C14 119.9(5) . . ? C12 C13 H13 120 . . ? C14 C13 H13 120 . . ? C15 C14 C13 119.1(5) . . ? C15 C14 C141 121.0(5) . . ? C13 C14 C141 119.9(5) . . ? F142 C141 F141 107.3(4) . . ? F142 C141 C14 111.3(4) . . ? F141 C141 C14 110.2(4) . . ? F142 C141 C142 107.1(4) . . ? F141 C141 C142 106.5(4) . . ? C14 C141 C142 114.0(4) . . ? F144 C142 F143 107.8(4) . . ? F144 C142 C141 107.9(4) . . ? F143 C142 C141 107.4(4) . . ? F144 C142 C143 107.8(4) . . ? F143 C142 C143 107.0(4) . . ? C141 C142 C143 118.5(5) . . ? F146 C143 F145 107.6(5) . . ? F146 C143 C144 108.5(5) . . ? F145 C143 C144 109.0(5) . . ? F146 C143 C142 107.0(5) . . ? F145 C143 C142 107.5(5) . . ? C144 C143 C142 116.8(5) . . ? F147 C144 F148 110.9(7) . . ? F147 C144 C143 109.1(5) . . ? F148 C144 C143 106.5(6) . . ? F147 C144 C145 104.1(6) . . ? F148 C144 C145 107.4(6) . . ? C143 C144 C145 118.8(6) . . ? F149 C145 C146 107.8(8) . . ? F149 C145 C144 110.7(6) . . ? C146 C145 C144 125.6(8) . . ? F149 C145 F140 108.6(6) . . ? C146 C145 F140 97.7(7) . . ? C144 C145 F140 104.6(6) . . ? F14B C146 F14C 122.1(9) . . ? F14B C146 F14A 107.2(8) . . ? F14C C146 F14A 117.3(8) . . ? F14B C146 C145 104.9(8) . . ? F14C C146 C145 96.1(7) . . ? F14A C146 C145 106.7(8) . . ? C16 C15 C14 120.9(5) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C15 C16 C11 120.7(5) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? C10 C2 P2 115.0(4) . . ? C10 C2 H2A 108.5 . . ? P2 C2 H2A 108.5 . . ? C10 C2 H2B 108.5 . . ? P2 C2 H2B 108.5 . . ? H2A C2 H2B 107.5 . . ? C22 C21 C26 118.6(5) . . ? C22 C21 P1 118.7(4) . . ? C26 C21 P1 122.6(4) . . ? C21 C22 C23 121.7(5) . . ? C21 C22 H22 119.2 . . ? C23 C22 H22 119.2 . . ? C24 C23 C22 120.2(5) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? C23 C24 C25 118.9(5) . . ? C23 C24 C247 110.4(7) . . ? C25 C24 C247 130.3(7) . . ? C23 C24 C241 126.0(5) . . ? C25 C24 C241 115.0(5) . . ? F242 C241 F241 104.4(6) . . ? F242 C241 C242 109.4(6) . . ? F241 C241 C242 105.6(6) . . ? F242 C241 C24 114.9(6) . . ? F241 C241 C24 103.0(6) . . ? C242 C241 C24 117.8(6) . . ? F243 C242 F244 101.9(6) . . ? F243 C242 C243 113.5(7) . . ? F244 C242 C243 105.8(6) . . ? F243 C242 C241 106.6(6) . . ? F244 C242 C241 109.5(7) . . ? C243 C242 C241 118.3(7) . . ? F245 C243 F246 101.9(7) . . ? F245 C243 C242 110.0(7) . . ? F246 C243 C242 107.9(7) . . ? F245 C243 C244 110.3(7) . . ? F246 C243 C244 106.9(7) . . ? C242 C243 C244 118.5(7) . . ? F248 C244 F247 102.2(8) . . ? F248 C244 C245 105.1(8) . . ? F247 C244 C245 104.7(8) . . ? F248 C244 C243 105.9(7) . . ? F247 C244 C243 109.4(7) . . ? C245 C244 C243 126.9(8) . . ? C244 C245 F249 110.9(8) . . ? C244 C245 F240 109.4(8) . . ? F249 C245 F240 103.6(8) . . ? C244 C245 C246 121.3(9) . . ? F249 C245 C246 108.6(8) . . ? F240 C245 C246 101.2(8) . . ? F24C C246 F24A 105.4(10) . . ? F24C C246 F24B 114.1(11) . . ? F24A C246 F24B 112.9(11) . . ? F24C C246 C245 104.4(9) . . ? F24A C246 C245 106.5(10) . . ? F24B C246 C245 112.7(10) . . ? F24E C247 F24D 102.2(10) . . ? F24E C247 C24 111.7(10) . . ? F24D C247 C24 119.3(9) . . ? F24E C247 C248 106.2(10) . . ? F24D C247 C248 104.2(9) . . ? C24 C247 C248 112.0(9) . . ? F24G C248 F24F 110.6(10) . . ? F24G C248 C249 105.8(9) . . ? F24F C248 C249 106.5(10) . . ? F24G C248 C247 111.1(10) . . ? F24F C248 C247 103.0(9) . . ? C249 C248 C247 119.6(10) . . ? F24I C249 F24H 92.1(9) . . ? F24I C249 C248 113.0(10) . . ? F24H C249 C248 103.3(9) . . ? F24I C249 C240 109.7(9) . . ? F24H C249 C240 115.0(10) . . ? C248 C249 C240 120.2(9) . . ? F24K C240 F24J 100.9(10) . . ? F24K C240 C24A 100.9(10) . . ? F24J C240 C24A 106.7(10) . . ? F24K C240 C249 107.6(10) . . ? F24J C240 C249 115.4(10) . . ? C24A C240 C249 122.2(10) . . ? C240 C24A F24L 105.8(10) . . ? C240 C24A F24M 103.2(10) . . ? F24L C24A F24M 107.9(11) . . ? C240 C24A C24B 130.2(11) . . ? F24L C24A C24B 104.2(10) . . ? F24M C24A C24B 104.3(10) . . ? F24P C24B F24N 98.5(13) . . ? F24P C24B F24O 107.3(14) . . ? F24N C24B F24O 131.2(15) . . ? F24P C24B C24A 110.3(12) . . ? F24N C24B C24A 108.9(12) . . ? F24O C24B C24A 100.1(11) . . ? C26 C25 C24 120.2(6) . . ? C26 C25 H25 119.9 . . ? C24 C25 H25 119.9 . . ? C21 C26 C25 120.3(5) . . ? C21 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C31 P2 C2 102.5(2) . . ? C31 P2 C41 104.1(2) . . ? C2 P2 C41 106.8(2) . . ? C31 P2 Pt1 116.57(17) . . ? C2 P2 Pt1 115.92(18) . . ? C41 P2 Pt1 109.82(17) . . ? C32 C31 C36 118.5(5) . . ? C32 C31 P2 122.8(4) . . ? C36 C31 P2 118.6(4) . . ? C31 C32 C33 121.3(5) . . ? C31 C32 H32 119.4 . . ? C33 C32 H32 119.4 . . ? C32 C33 C34 119.4(5) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? C33 C34 C35 119.7(5) . . ? C33 C34 C341 119.1(5) . . ? C35 C34 C341 121.2(5) . . ? F341 C341 F342 107.1(5) . . ? F341 C341 C34 110.8(5) . . ? F342 C341 C34 110.0(5) . . ? F341 C341 C342 107.9(5) . . ? F342 C341 C342 106.8(5) . . ? C34 C341 C342 114.0(5) . . ? F343 C342 F344 108.1(5) . . ? F343 C342 C341 107.7(4) . . ? F344 C342 C341 107.6(5) . . ? F343 C342 C343 108.6(5) . . ? F344 C342 C343 108.3(4) . . ? C341 C342 C343 116.2(5) . . ? F345 C343 F346 108.0(4) . . ? F345 C343 C344 108.4(4) . . ? F346 C343 C344 108.6(4) . . ? F345 C343 C342 109.2(4) . . ? F346 C343 C342 108.1(4) . . ? C344 C343 C342 114.4(5) . . ? F347 C344 F348 109.3(5) . . ? F347 C344 C343 108.5(5) . . ? F348 C344 C343 108.9(5) . . ? F347 C344 C345 107.7(5) . . ? F348 C344 C345 107.5(5) . . ? C343 C344 C345 114.8(5) . . ? F340 C345 F349 107.9(6) . . ? F340 C345 C346 106.8(6) . . ? F349 C345 C346 108.3(5) . . ? F340 C345 C344 109.3(5) . . ? F349 C345 C344 108.7(5) . . ? C346 C345 C344 115.6(6) . . ? F34C C346 F34A 106.6(8) . . ? F34C C346 F34B 110.8(7) . . ? F34A C346 F34B 105.4(6) . . ? F34C C346 C345 111.6(6) . . ? F34A C346 C345 111.3(7) . . ? F34B C346 C345 110.9(7) . . ? C36 C35 C34 120.2(6) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C31 120.9(6) . . ? C35 C36 H36 119.5 . . ? C31 C36 H36 119.5 . . ? C42 C41 C46 117.7(5) . . ? C42 C41 P2 119.5(4) . . ? C46 C41 P2 122.8(4) . . ? C43 C42 C41 123.5(5) . . ? C43 C42 H42 118.2 . . ? C41 C42 H42 118.2 . . ? C42 C43 C44 118.2(6) . . ? C42 C43 H43 120.9 . . ? C44 C43 H43 120.9 . . ? C45 C44 C43 119.8(6) . . ? C45 C44 C447 109.4(6) . . ? C43 C44 C447 130.8(7) . . ? C45 C44 C441 132.4(6) . . ? C43 C44 C441 107.6(6) . . ? F442 C441 F441 107.8(8) . . ? F442 C441 C442 108.3(8) . . ? F441 C441 C442 105.7(7) . . ? F442 C441 C44 120.7(7) . . ? F441 C441 C44 106.6(7) . . ? C442 C441 C44 106.7(7) . . ? F443 C442 F444 111.3(8) . . ? F443 C442 C441 117.0(8) . . ? F444 C442 C441 106.3(7) . . ? F443 C442 C443 107.1(7) . . ? F444 C442 C443 102.5(7) . . ? C441 C442 C443 111.8(7) . . ? F445 C443 F446 109.3(7) . . ? F445 C443 C444 111.5(7) . . ? F446 C443 C444 109.1(7) . . ? F445 C443 C442 114.7(7) . . ? F446 C443 C442 95.1(7) . . ? C444 C443 C442 115.6(6) . . ? F447 C444 F448 110.7(7) . . ? F447 C444 C443 107.8(7) . . ? F448 C444 C443 107.1(6) . . ? F447 C444 C445 109.8(6) . . ? F448 C444 C445 106.7(7) . . ? C443 C444 C445 114.8(7) . . ? F440 C445 F449 101.5(8) . . ? F440 C445 C446 109.5(8) . . ? F449 C445 C446 108.5(7) . . ? F440 C445 C444 110.0(7) . . ? F449 C445 C444 110.7(7) . . ? C446 C445 C444 115.7(7) . . ? F44B C446 F44A 106.8(8) . . ? F44B C446 F44C 103.8(9) . . ? F44A C446 F44C 112.8(9) . . ? F44B C446 C445 112.5(8) . . ? F44A C446 C445 109.4(8) . . ? F44C C446 C445 111.5(8) . . ? F44E C447 F44D 107.2(7) . . ? F44E C447 C44 102.4(7) . . ? F44D C447 C44 116.6(8) . . ? F44E C447 C448 108.7(8) . . ? F44D C447 C448 108.8(7) . . ? C44 C447 C448 112.6(7) . . ? F44F C448 F44G 104.5(7) . . ? F44F C448 C447 110.4(7) . . ? F44G C448 C447 101.1(7) . . ? F44F C448 C449 112.0(8) . . ? F44G C448 C449 105.4(7) . . ? C447 C448 C449 121.3(7) . . ? F44I C449 F44H 103.4(8) . . ? F44I C449 C440 107.3(8) . . ? F44H C449 C440 105.2(7) . . ? F44I C449 C448 100.8(7) . . ? F44H C449 C448 116.8(8) . . ? C440 C449 C448 121.5(7) . . ? F44K C440 F44J 108.9(9) . . ? F44K C440 C44A 108.1(8) . . ? F44J C440 C44A 103.6(8) . . ? F44K C440 C449 108.4(8) . . ? F44J C440 C449 108.7(8) . . ? C44A C440 C449 118.8(8) . . ? F44M C44A F44L 101.7(9) . . ? F44M C44A C44B 111.7(9) . . ? F44L C44A C44B 105.6(9) . . ? F44M C44A C440 110.0(9) . . ? F44L C44A C440 106.9(9) . . ? C44B C44A C440 119.2(9) . . ? F44O C44B F44N 106.3(11) . . ? F44O C44B F44P 99.1(11) . . ? F44N C44B F44P 108.8(10) . . ? F44O C44B C44A 113.7(11) . . ? F44N C44B C44A 115.4(10) . . ? F44P C44B C44A 112.1(10) . . ? C44 C45 C46 121.3(6) . . ? C44 C45 H45 119.4 . . ? C46 C45 H45 119.4 . . ? C45 C46 C41 119.5(6) . . ? C45 C46 H46 120.3 . . ? C41 C46 H46 120.3 . . ? #===END