# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Martin, Antonio' _publ_contact_author_email tello@unizar.es loop_ _publ_author_name A.Martin J.Fornies S.Ibanez E.Lalinde T.Moreno A.Tsipis data_1 _database_code_depnum_ccdc_archive 'CCDC 847963' #TrackingRef '- structures.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H44 F10 N2 Pt' _chemical_formula_weight 949.87 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 9.8757(3) _cell_length_b 11.6449(3) _cell_length_c 18.5109(5) _cell_angle_alpha 100.069(2) _cell_angle_beta 98.845(2) _cell_angle_gamma 114.516(2) _cell_volume 1845.17(9) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 14930 _cell_measurement_theta_min 3.6918 _cell_measurement_theta_max 28.7557 _exptl_crystal_description plate _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.710 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 944 _exptl_absorpt_coefficient_mu 3.886 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2797 _exptl_absorpt_correction_T_max 0.7212 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_detector_area_resol_mean 16.0655 _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19190 _diffrn_reflns_av_R_equivalents 0.0276 _diffrn_reflns_av_sigmaI/netI 0.0341 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.70 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6451 _reflns_number_gt 5677 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6451 _refine_ls_number_parameters 487 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0312 _refine_ls_R_factor_gt 0.0262 _refine_ls_wR_factor_ref 0.0688 _refine_ls_wR_factor_gt 0.0675 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.079 _refine_ls_shift/su_max 0.004 _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 Pt Pt 0.599615(17) 0.111244(14) 0.705033(8) 0.01742(7) Uani 1 1 d . . . F1 F 0.5603(3) 0.1374(2) 0.87728(13) 0.0287(6) Uani 1 1 d . . . F2 F 0.5690(3) 0.3338(2) 0.97890(13) 0.0313(6) Uani 1 1 d . . . F3 F 0.6297(3) 0.5679(2) 0.94757(14) 0.0350(6) Uani 1 1 d . . . F4 F 0.6924(3) 0.6023(2) 0.81270(15) 0.0385(7) Uani 1 1 d . . . F5 F 0.6867(3) 0.4090(2) 0.70965(12) 0.0279(6) Uani 1 1 d . . . F6 F 0.7174(3) -0.0823(2) 0.76520(13) 0.0267(5) Uani 1 1 d . . . F7 F 0.9901(3) -0.0519(2) 0.83733(13) 0.0294(6) Uani 1 1 d . . . F8 F 1.2469(3) 0.1771(3) 0.86143(14) 0.0347(6) Uani 1 1 d . . . F9 F 1.2265(3) 0.3781(2) 0.81310(15) 0.0346(6) Uani 1 1 d . . . F10 F 0.9522(3) 0.3518(2) 0.74198(13) 0.0285(6) Uani 1 1 d . . . N1 N 0.5541(4) -0.0371(3) 0.61014(17) 0.0180(7) Uani 1 1 d . . . C1 C 0.6232(4) 0.2612(4) 0.7875(2) 0.0174(8) Uani 1 1 d . . . C2 C 0.5959(4) 0.2528(4) 0.8583(2) 0.0189(8) Uani 1 1 d . . . C3 C 0.5971(4) 0.3514(4) 0.9115(2) 0.0216(9) Uani 1 1 d . . . C4 C 0.6284(5) 0.4699(4) 0.8965(2) 0.0225(9) Uani 1 1 d . . . C5 C 0.6584(5) 0.4859(4) 0.8272(2) 0.0233(9) Uani 1 1 d . . . C6 C 0.6567(5) 0.3847(4) 0.7760(2) 0.0204(9) Uani 1 1 d . . . C7 C 0.8190(4) 0.1347(4) 0.7513(2) 0.0176(8) Uani 1 1 d . . . C8 C 0.8402(4) 0.0366(4) 0.7765(2) 0.0206(9) Uani 1 1 d . . . C9 C 0.9810(5) 0.0488(4) 0.8140(2) 0.0211(9) Uani 1 1 d . . . C10 C 1.1118(5) 0.1647(4) 0.8272(2) 0.0242(9) Uani 1 1 d . . . C11 C 1.0974(5) 0.2646(4) 0.8013(2) 0.0245(9) Uani 1 1 d . . . C12 C 0.9542(5) 0.2477(4) 0.7649(2) 0.0221(9) Uani 1 1 d . . . C13 C 0.6511(5) -0.0765(4) 0.5844(2) 0.0222(9) Uani 1 1 d . . . H13A H 0.7533 -0.0412 0.6147 0.027 Uiso 1 1 calc R . . C14 C 0.6081(5) -0.1675(4) 0.5148(2) 0.0227(9) Uani 1 1 d . . . H14A H 0.6818 -0.1901 0.4976 0.027 Uiso 1 1 calc R . . C15 C 0.4597(5) -0.2247(4) 0.4709(2) 0.0226(9) Uani 1 1 d . . . H15A H 0.4293 -0.2881 0.4240 0.027 Uiso 1 1 calc R . . C16 C 0.3542(5) -0.1877(4) 0.4967(2) 0.0220(9) Uani 1 1 d . . . C17 C 0.1964(5) -0.2391(4) 0.4553(2) 0.0272(10) Uani 1 1 d . . . H17A H 0.1579 -0.3053 0.4088 0.033 Uiso 1 1 calc R . . C18 C 0.1017(5) -0.1941(4) 0.4819(2) 0.0274(10) Uani 1 1 d . . . H18A H -0.0027 -0.2315 0.4542 0.033 Uiso 1 1 calc R . . C19 C 0.1550(5) -0.0917(4) 0.5505(2) 0.0214(9) Uani 1 1 d . . . C20 C 0.0648(5) -0.0354(4) 0.5768(2) 0.0253(9) Uani 1 1 d . . . H20A H -0.0399 -0.0686 0.5506 0.030 Uiso 1 1 calc R . . C21 C 0.1293(5) 0.0690(4) 0.6412(2) 0.0264(10) Uani 1 1 d . . . H21A H 0.0684 0.1080 0.6583 0.032 Uiso 1 1 calc R . . C22 C 0.2820(5) 0.1178(4) 0.6813(2) 0.0215(9) Uani 1 1 d . . . H22A H 0.3223 0.1897 0.7250 0.026 Uiso 1 1 calc R . . C23 C 0.3759(4) 0.0659(4) 0.6598(2) 0.0173(8) Uani 1 1 d . . . C24 C 0.3089(4) -0.0407(4) 0.5932(2) 0.0185(8) Uani 1 1 d . . . C25 C 0.4061(4) -0.0911(4) 0.5660(2) 0.0176(8) Uani 1 1 d . . . N2 N 0.2428(4) 0.7209(3) 0.79034(17) 0.0176(7) Uani 1 1 d . . . C26 C 0.2675(5) 0.6235(4) 0.7354(2) 0.0204(9) Uani 1 1 d . . . H26A H 0.1661 0.5481 0.7094 0.024 Uiso 1 1 calc R . . H26B H 0.3290 0.5905 0.7649 0.024 Uiso 1 1 calc R . . C27 C 0.3468(5) 0.6737(4) 0.6756(2) 0.0228(9) Uani 1 1 d . . . H27A H 0.4584 0.7280 0.6986 0.027 Uiso 1 1 calc R . . H27B H 0.3056 0.7292 0.6553 0.027 Uiso 1 1 calc R . . C28 C 0.3210(5) 0.5593(4) 0.6110(2) 0.0293(10) Uani 1 1 d . . . H28A H 0.2101 0.5117 0.5847 0.035 Uiso 1 1 calc R . . H28B H 0.3775 0.5947 0.5738 0.035 Uiso 1 1 calc R . . C29 C 0.3717(6) 0.4632(5) 0.6360(3) 0.0445(13) Uani 1 1 d . . . H29A H 0.3504 0.3925 0.5917 0.067 Uiso 1 1 calc R . . H29B H 0.3152 0.4264 0.6722 0.067 Uiso 1 1 calc R . . H29C H 0.4823 0.5085 0.6602 0.067 Uiso 1 1 calc R . . C30 C 0.1433(4) 0.7717(4) 0.7489(2) 0.0212(9) Uani 1 1 d . . . H30A H 0.1100 0.8182 0.7868 0.025 Uiso 1 1 calc R . . H30B H 0.2075 0.8366 0.7247 0.025 Uiso 1 1 calc R . . C31 C 0.0017(5) 0.6690(4) 0.6887(2) 0.0281(10) Uani 1 1 d . . . H31A H -0.0455 0.5901 0.7070 0.034 Uiso 1 1 calc R . . H31B H 0.0326 0.6437 0.6424 0.034 Uiso 1 1 calc R . . C32 C -0.1167(5) 0.7176(4) 0.6688(2) 0.0309(10) Uani 1 1 d . . . H32A H -0.1675 0.7209 0.7107 0.037 Uiso 1 1 calc R . . H32B H -0.0641 0.8075 0.6631 0.037 Uiso 1 1 calc R . . C33 C -0.2369(6) 0.6299(5) 0.5962(3) 0.0401(12) Uani 1 1 d . . . H33A H -0.3108 0.6642 0.5849 0.060 Uiso 1 1 calc R . . H33B H -0.2909 0.5413 0.6020 0.060 Uiso 1 1 calc R . . H33C H -0.1870 0.6271 0.5545 0.060 Uiso 1 1 calc R . . C34 C 0.3960(4) 0.8378(4) 0.8329(2) 0.0201(9) Uani 1 1 d . . . H34A H 0.4427 0.8832 0.7960 0.024 Uiso 1 1 calc R . . H34B H 0.3765 0.8997 0.8686 0.024 Uiso 1 1 calc R . . C35 C 0.5106(4) 0.8044(4) 0.8771(2) 0.0217(9) Uani 1 1 d . . . H35A H 0.5511 0.7614 0.8415 0.026 Uiso 1 1 calc R . . H35B H 0.4583 0.7423 0.9058 0.026 Uiso 1 1 calc R . . C36 C 0.6437(5) 0.9275(4) 0.9321(2) 0.0256(9) Uani 1 1 d . . . H36A H 0.6883 0.9933 0.9041 0.031 Uiso 1 1 calc R . . H36B H 0.6041 0.9652 0.9710 0.031 Uiso 1 1 calc R . . C37 C 0.7685(5) 0.8989(4) 0.9711(2) 0.0316(11) Uani 1 1 d . . . H37A H 0.8517 0.9801 1.0057 0.047 Uiso 1 1 calc R . . H37B H 0.8092 0.8629 0.9329 0.047 Uiso 1 1 calc R . . H37C H 0.7253 0.8353 0.9999 0.047 Uiso 1 1 calc R . . C38 C 0.1634(5) 0.6494(4) 0.8450(2) 0.0216(9) Uani 1 1 d U . . H38A H 0.0603 0.5797 0.8157 0.026 Uiso 1 1 calc R . . H38B H 0.2227 0.6059 0.8648 0.026 Uiso 1 1 calc R . . C39 C 0.1435(5) 0.7311(4) 0.9122(2) 0.0208(9) Uani 1 1 d . . . H39A H 0.0851 0.7765 0.8942 0.025 Uiso 1 1 calc R . . H39B H 0.2453 0.7979 0.9448 0.025 Uiso 1 1 calc R . . C40 C 0.0560(5) 0.6395(4) 0.9576(2) 0.0220(9) Uani 1 1 d . . . H40A H -0.0426 0.5699 0.9235 0.026 Uiso 1 1 calc R . . H40B H 0.1173 0.5970 0.9765 0.026 Uiso 1 1 calc R . . C41 C 0.0236(5) 0.7104(4) 1.0237(2) 0.0281(10) Uani 1 1 d . . . H41A H -0.0328 0.6478 1.0505 0.042 Uiso 1 1 calc R . . H41B H -0.0385 0.7516 1.0053 0.042 Uiso 1 1 calc R . . H41C H 0.1209 0.7777 1.0585 0.042 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.01769(9) 0.01657(9) 0.01611(9) 0.00227(6) 0.00343(6) 0.00709(7) F1 0.0409(15) 0.0201(12) 0.0299(13) 0.0111(10) 0.0136(11) 0.0149(11) F2 0.0398(15) 0.0318(14) 0.0228(12) 0.0082(11) 0.0159(11) 0.0136(12) F3 0.0496(16) 0.0229(13) 0.0329(14) 0.0007(11) 0.0191(12) 0.0164(12) F4 0.0653(19) 0.0173(13) 0.0380(15) 0.0129(11) 0.0216(14) 0.0185(13) F5 0.0424(15) 0.0252(13) 0.0207(12) 0.0120(10) 0.0136(11) 0.0154(12) F6 0.0227(13) 0.0192(12) 0.0337(13) 0.0083(10) 0.0047(10) 0.0057(10) F7 0.0338(14) 0.0298(13) 0.0304(13) 0.0129(11) 0.0072(11) 0.0182(12) F8 0.0217(13) 0.0476(16) 0.0335(14) 0.0137(12) 0.0024(11) 0.0149(12) F9 0.0202(13) 0.0256(13) 0.0441(15) 0.0082(12) 0.0044(11) -0.0008(11) F10 0.0302(14) 0.0173(12) 0.0347(14) 0.0090(10) 0.0074(11) 0.0072(11) N1 0.0201(18) 0.0161(17) 0.0185(17) 0.0083(14) 0.0069(14) 0.0067(14) C1 0.0142(19) 0.0141(19) 0.020(2) 0.0016(16) 0.0019(16) 0.0050(16) C2 0.017(2) 0.0140(19) 0.025(2) 0.0089(16) 0.0042(17) 0.0048(17) C3 0.019(2) 0.027(2) 0.016(2) 0.0069(17) 0.0075(16) 0.0051(18) C4 0.023(2) 0.018(2) 0.023(2) -0.0017(17) 0.0062(17) 0.0081(18) C5 0.026(2) 0.016(2) 0.028(2) 0.0093(17) 0.0079(18) 0.0084(18) C6 0.026(2) 0.023(2) 0.0136(19) 0.0062(16) 0.0051(16) 0.0119(18) C7 0.019(2) 0.022(2) 0.0113(18) -0.0001(15) 0.0041(15) 0.0098(17) C8 0.017(2) 0.019(2) 0.019(2) 0.0015(16) 0.0056(16) 0.0033(17) C9 0.028(2) 0.024(2) 0.021(2) 0.0096(17) 0.0105(18) 0.0171(19) C10 0.015(2) 0.035(2) 0.020(2) 0.0051(18) 0.0019(17) 0.0112(19) C11 0.024(2) 0.018(2) 0.024(2) 0.0031(17) 0.0103(18) 0.0023(18) C12 0.030(2) 0.016(2) 0.021(2) 0.0034(16) 0.0116(18) 0.0087(18) C13 0.024(2) 0.020(2) 0.022(2) 0.0060(17) 0.0065(17) 0.0087(18) C14 0.030(2) 0.020(2) 0.024(2) 0.0072(17) 0.0132(18) 0.0140(19) C15 0.033(2) 0.015(2) 0.0158(19) 0.0025(16) 0.0058(18) 0.0080(18) C16 0.029(2) 0.018(2) 0.018(2) 0.0085(16) 0.0082(17) 0.0081(18) C17 0.029(2) 0.022(2) 0.019(2) 0.0027(17) 0.0010(18) 0.0043(19) C18 0.022(2) 0.029(2) 0.022(2) 0.0055(18) 0.0002(18) 0.0061(19) C19 0.020(2) 0.019(2) 0.022(2) 0.0082(17) 0.0019(17) 0.0059(17) C20 0.016(2) 0.033(2) 0.025(2) 0.0124(19) 0.0040(17) 0.0074(19) C21 0.026(2) 0.033(2) 0.027(2) 0.0088(19) 0.0090(19) 0.018(2) C22 0.021(2) 0.022(2) 0.020(2) 0.0058(17) 0.0051(17) 0.0090(18) C23 0.019(2) 0.0140(19) 0.0157(19) 0.0084(15) 0.0037(16) 0.0024(16) C24 0.022(2) 0.017(2) 0.0175(19) 0.0086(16) 0.0065(16) 0.0076(17) C25 0.021(2) 0.0133(19) 0.0170(19) 0.0092(15) 0.0050(16) 0.0046(16) N2 0.0233(18) 0.0123(16) 0.0146(16) 0.0042(13) 0.0091(14) 0.0039(14) C26 0.022(2) 0.016(2) 0.022(2) 0.0027(16) 0.0093(17) 0.0066(17) C27 0.027(2) 0.022(2) 0.021(2) 0.0082(17) 0.0110(18) 0.0098(18) C28 0.036(3) 0.029(2) 0.024(2) 0.0089(19) 0.0160(19) 0.012(2) C29 0.066(4) 0.045(3) 0.035(3) 0.009(2) 0.022(3) 0.035(3) C30 0.025(2) 0.017(2) 0.023(2) 0.0069(16) 0.0083(17) 0.0083(18) C31 0.026(2) 0.026(2) 0.026(2) 0.0086(19) 0.0043(19) 0.007(2) C32 0.033(3) 0.031(2) 0.027(2) 0.0103(19) 0.005(2) 0.012(2) C33 0.036(3) 0.042(3) 0.036(3) 0.018(2) 0.000(2) 0.012(2) C34 0.023(2) 0.0129(19) 0.020(2) 0.0030(16) 0.0067(17) 0.0041(17) C35 0.023(2) 0.016(2) 0.024(2) 0.0058(17) 0.0087(17) 0.0059(17) C36 0.022(2) 0.022(2) 0.026(2) 0.0010(18) 0.0028(18) 0.0068(18) C37 0.030(3) 0.024(2) 0.032(2) 0.0078(19) -0.001(2) 0.007(2) C38 0.0219(18) 0.0136(17) 0.0338(19) 0.0114(14) 0.0181(15) 0.0066(14) C39 0.030(2) 0.0152(19) 0.023(2) 0.0051(16) 0.0135(18) 0.0128(18) C40 0.022(2) 0.024(2) 0.020(2) 0.0063(17) 0.0128(17) 0.0077(18) C41 0.037(3) 0.026(2) 0.023(2) 0.0068(18) 0.0151(19) 0.013(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt C1 2.013(4) . ? Pt C23 2.042(4) . ? Pt N1 2.080(3) . ? Pt C7 2.088(4) . ? F1 C2 1.365(4) . ? F2 C3 1.351(4) . ? F3 C4 1.342(4) . ? F4 C5 1.342(5) . ? F5 C6 1.356(4) . ? F6 C8 1.363(4) . ? F7 C9 1.349(4) . ? F8 C10 1.324(4) . ? F9 C11 1.355(5) . ? F10 C12 1.359(4) . ? N1 C13 1.335(5) . ? N1 C25 1.375(5) . ? C1 C2 1.389(5) . ? C1 C6 1.399(5) . ? C2 C3 1.371(5) . ? C3 C4 1.373(6) . ? C4 C5 1.385(6) . ? C5 C6 1.370(6) . ? C7 C12 1.379(6) . ? C7 C8 1.386(6) . ? C8 C9 1.393(5) . ? C9 C10 1.375(6) . ? C10 C11 1.383(6) . ? C11 C12 1.386(6) . ? C13 C14 1.396(5) . ? C13 H13A 0.9500 . ? C14 C15 1.373(6) . ? C14 H14A 0.9500 . ? C15 C16 1.397(6) . ? C15 H15A 0.9500 . ? C16 C25 1.409(5) . ? C16 C17 1.440(6) . ? C17 C18 1.360(6) . ? C17 H17A 0.9500 . ? C18 C19 1.434(6) . ? C18 H18A 0.9500 . ? C19 C20 1.402(6) . ? C19 C24 1.416(5) . ? C20 C21 1.387(6) . ? C20 H20A 0.9500 . ? C21 C22 1.394(6) . ? C21 H21A 0.9500 . ? C22 C23 1.371(6) . ? C22 H22A 0.9500 . ? C23 C24 1.426(5) . ? C24 C25 1.426(5) . ? N2 C26 1.510(5) . ? N2 C34 1.521(5) . ? N2 C30 1.521(5) . ? N2 C38 1.526(5) . ? C26 C27 1.515(5) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.528(6) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.514(6) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.515(5) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.521(6) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.511(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.514(5) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.527(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.517(6) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.519(5) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.536(5) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.507(5) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? 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 Pt C23 91.65(15) . . ? C1 Pt N1 171.83(13) . . ? C23 Pt N1 81.56(14) . . ? C1 Pt C7 92.47(15) . . ? C23 Pt C7 173.29(14) . . ? N1 Pt C7 94.73(13) . . ? C13 N1 C25 117.8(3) . . ? C13 N1 Pt 128.8(3) . . ? C25 N1 Pt 113.1(2) . . ? C2 C1 C6 112.5(3) . . ? C2 C1 Pt 125.2(3) . . ? C6 C1 Pt 122.1(3) . . ? F1 C2 C3 115.7(3) . . ? F1 C2 C1 119.1(3) . . ? C3 C2 C1 125.2(4) . . ? F2 C3 C2 120.8(4) . . ? F2 C3 C4 119.5(4) . . ? C2 C3 C4 119.7(4) . . ? F3 C4 C3 120.8(4) . . ? F3 C4 C5 120.8(4) . . ? C3 C4 C5 118.4(4) . . ? F4 C5 C6 121.3(4) . . ? F4 C5 C4 118.8(4) . . ? C6 C5 C4 119.8(4) . . ? F5 C6 C5 115.7(3) . . ? F5 C6 C1 119.8(3) . . ? C5 C6 C1 124.5(4) . . ? C12 C7 C8 113.1(4) . . ? C12 C7 Pt 125.3(3) . . ? C8 C7 Pt 121.5(3) . . ? F6 C8 C7 119.8(3) . . ? F6 C8 C9 115.2(3) . . ? C7 C8 C9 124.9(4) . . ? F7 C9 C10 119.9(4) . . ? F7 C9 C8 120.7(4) . . ? C10 C9 C8 119.4(4) . . ? F8 C10 C9 120.2(4) . . ? F8 C10 C11 121.9(4) . . ? C9 C10 C11 117.9(4) . . ? F9 C11 C10 118.0(4) . . ? F9 C11 C12 121.7(4) . . ? C10 C11 C12 120.3(4) . . ? F10 C12 C7 119.9(4) . . ? F10 C12 C11 115.8(3) . . ? C7 C12 C11 124.3(4) . . ? N1 C13 C14 122.5(4) . . ? N1 C13 H13A 118.8 . . ? C14 C13 H13A 118.8 . . ? C15 C14 C13 120.4(4) . . ? C15 C14 H14A 119.8 . . ? C13 C14 H14A 119.8 . . ? C14 C15 C16 118.7(4) . . ? C14 C15 H15A 120.7 . . ? C16 C15 H15A 120.7 . . ? C15 C16 C25 118.3(4) . . ? C15 C16 C17 123.7(4) . . ? C25 C16 C17 117.9(4) . . ? C18 C17 C16 120.7(4) . . ? C18 C17 H17A 119.6 . . ? C16 C17 H17A 119.6 . . ? C17 C18 C19 121.9(4) . . ? C17 C18 H18A 119.0 . . ? C19 C18 H18A 119.0 . . ? C20 C19 C24 117.7(4) . . ? C20 C19 C18 123.7(4) . . ? C24 C19 C18 118.6(4) . . ? C21 C20 C19 119.6(4) . . ? C21 C20 H20A 120.2 . . ? C19 C20 H20A 120.2 . . ? C20 C21 C22 121.1(4) . . ? C20 C21 H21A 119.4 . . ? C22 C21 H21A 119.4 . . ? C23 C22 C21 122.4(4) . . ? C23 C22 H22A 118.8 . . ? C21 C22 H22A 118.8 . . ? C22 C23 C24 116.0(3) . . ? C22 C23 Pt 132.5(3) . . ? C24 C23 Pt 111.5(3) . . ? C19 C24 C23 123.1(4) . . ? C19 C24 C25 119.1(3) . . ? C23 C24 C25 117.6(3) . . ? N1 C25 C16 122.3(4) . . ? N1 C25 C24 116.0(3) . . ? C16 C25 C24 121.7(4) . . ? C26 N2 C34 110.3(3) . . ? C26 N2 C30 111.0(3) . . ? C34 N2 C30 107.7(3) . . ? C26 N2 C38 106.9(3) . . ? C34 N2 C38 110.8(3) . . ? C30 N2 C38 110.2(3) . . ? N2 C26 C27 116.3(3) . . ? N2 C26 H26A 108.2 . . ? C27 C26 H26A 108.2 . . ? N2 C26 H26B 108.2 . . ? C27 C26 H26B 108.2 . . ? H26A C26 H26B 107.4 . . ? C26 C27 C28 110.4(3) . . ? C26 C27 H27A 109.6 . . ? C28 C27 H27A 109.6 . . ? C26 C27 H27B 109.6 . . ? C28 C27 H27B 109.6 . . ? H27A C27 H27B 108.1 . . ? C29 C28 C27 114.3(4) . . ? C29 C28 H28A 108.7 . . ? C27 C28 H28A 108.7 . . ? C29 C28 H28B 108.7 . . ? C27 C28 H28B 108.7 . . ? H28A C28 H28B 107.6 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 N2 115.7(3) . . ? C31 C30 H30A 108.4 . . ? N2 C30 H30A 108.4 . . ? C31 C30 H30B 108.4 . . ? N2 C30 H30B 108.4 . . ? H30A C30 H30B 107.4 . . ? C30 C31 C32 112.2(4) . . ? C30 C31 H31A 109.2 . . ? C32 C31 H31A 109.2 . . ? C30 C31 H31B 109.2 . . ? C32 C31 H31B 109.2 . . ? H31A C31 H31B 107.9 . . ? C33 C32 C31 111.6(4) . . ? C33 C32 H32A 109.3 . . ? C31 C32 H32A 109.3 . . ? C33 C32 H32B 109.3 . . ? C31 C32 H32B 109.3 . . ? H32A C32 H32B 108.0 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 N2 114.8(3) . . ? C35 C34 H34A 108.6 . . ? N2 C34 H34A 108.6 . . ? C35 C34 H34B 108.6 . . ? N2 C34 H34B 108.6 . . ? H34A C34 H34B 107.6 . . ? C34 C35 C36 110.9(3) . . ? C34 C35 H35A 109.5 . . ? C36 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? C36 C35 H35B 109.5 . . ? H35A C35 H35B 108.0 . . ? C37 C36 C35 112.0(3) . . ? C37 C36 H36A 109.2 . . ? C35 C36 H36A 109.2 . . ? C37 C36 H36B 109.2 . . ? C35 C36 H36B 109.2 . . ? H36A C36 H36B 107.9 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 N2 117.1(3) . . ? C39 C38 H38A 108.0 . . ? N2 C38 H38A 108.0 . . ? C39 C38 H38B 108.0 . . ? N2 C38 H38B 108.0 . . ? H38A C38 H38B 107.3 . . ? C38 C39 C40 108.5(3) . . ? C38 C39 H39A 110.0 . . ? C40 C39 H39A 110.0 . . ? C38 C39 H39B 110.0 . . ? C40 C39 H39B 110.0 . . ? H39A C39 H39B 108.4 . . ? C41 C40 C39 112.6(3) . . ? C41 C40 H40A 109.1 . . ? C39 C40 H40A 109.1 . . ? C41 C40 H40B 109.1 . . ? C39 C40 H40B 109.1 . . ? H40A C40 H40B 107.8 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 3.273 _refine_diff_density_min -0.625 _refine_diff_density_rms 0.110 #=== END data_2 _database_code_depnum_ccdc_archive 'CCDC 847964' #TrackingRef '- structures.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H8 Ag F10 N Pt' _chemical_formula_weight 815.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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 Tetragonal _symmetry_space_group_name_H-M I4(1)/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 25.8768(3) _cell_length_b 25.8768(3) _cell_length_c 18.5465(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12418.9(3) _cell_formula_units_Z 16 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 12085 _cell_measurement_theta_min 3.6479 _cell_measurement_theta_max 32.1072 _exptl_crystal_description prism _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.744 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6080 _exptl_absorpt_coefficient_mu 5.203 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2487 _exptl_absorpt_correction_T_max 0.4376 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET) (compiled Apr 13 2006,12:24:59) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_detector_area_resol_mean 16.0655 _diffrn_measurement_method 'omega scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39290 _diffrn_reflns_av_R_equivalents 0.0656 _diffrn_reflns_av_sigmaI/netI 0.0772 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 4.15 _diffrn_reflns_theta_max 25.50 _diffrn_orient_matrix_UB_11 -0.0222802144 _diffrn_orient_matrix_UB_12 -0.0159190566 _diffrn_orient_matrix_UB_13 -0.0022278167 _diffrn_orient_matrix_UB_21 0.0159706813 _diffrn_orient_matrix_UB_22 -0.0220423995 _diffrn_orient_matrix_UB_23 -0.0044920282 _diffrn_orient_matrix_UB_31 0.0005964385 _diffrn_orient_matrix_UB_32 -0.0035249201 _diffrn_orient_matrix_UB_33 0.0379417846 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -41.00 63.00 0.6500 60.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 30.0000 -79.0000 0.0000 0.0000 0.0000 160 #__ type_ start__ end____ width___ exp.time_ 2 omega -41.00 63.00 0.6500 60.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 30.0000 -79.0000 90.0000 0.0000 0.0000 160 #__ type_ start__ end____ width___ exp.time_ 3 omega -41.00 63.00 0.6500 60.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 30.0000 -79.0000 180.0000 0.0000 0.0000 160 #__ type_ start__ end____ width___ exp.time_ 4 omega -41.00 63.00 0.6500 60.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 30.0000 -79.0000 270.0000 0.0000 0.0000 160 ; _reflns_number_total 5732 _reflns_number_gt 3619 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET) (compiled Apr 13 2006,12:24:59) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET) (compiled Apr 13 2006,12:24:59) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET) (compiled Apr 13 2006,12:24:59) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5732 _refine_ls_number_parameters 343 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0871 _refine_ls_R_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.1546 _refine_ls_wR_factor_gt 0.1481 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.687035(18) 0.971392(17) -0.08365(2) 0.04060(18) Uani 1 1 d . . . Ag Ag 0.75502(4) 0.97647(4) 0.03197(4) 0.0490(3) Uani 1 1 d . . . F1 F 0.6053(3) 0.9725(3) 0.0466(3) 0.067(2) Uani 1 1 d . . . F2 F 0.5070(3) 0.9391(4) 0.0581(4) 0.086(3) Uani 1 1 d . . . F3 F 0.4581(3) 0.9017(4) -0.0605(4) 0.085(3) Uani 1 1 d . . . F4 F 0.5065(3) 0.8994(3) -0.1903(4) 0.080(2) Uani 1 1 d . . . F5 F 0.6047(3) 0.9318(3) -0.2003(4) 0.070(2) Uani 1 1 d . . . F6 F 0.6911(3) 0.8839(3) 0.0340(3) 0.065(2) Uani 1 1 d . . . F7 F 0.7132(4) 0.7841(3) 0.0299(4) 0.082(3) Uani 1 1 d . . . F8 F 0.7321(5) 0.7372(3) -0.0984(5) 0.116(3) Uani 1 1 d U . . F9 F 0.7326(5) 0.7953(4) -0.2218(5) 0.120(3) Uani 1 1 d U . . F10 F 0.7129(4) 0.8941(3) -0.2176(4) 0.095(3) Uani 1 1 d U . . N N 0.6766(4) 1.0513(4) -0.0672(5) 0.045(2) Uani 1 1 d . . . C1 C 0.6094(5) 0.9532(4) -0.0784(5) 0.046(3) Uani 1 1 d . . . C2 C 0.5818(4) 0.9530(5) -0.0122(5) 0.044(3) Uani 1 1 d . . . C3 C 0.5337(6) 0.9387(6) -0.0062(7) 0.069(4) Uani 1 1 d . . . C4 C 0.5075(5) 0.9176(6) -0.0638(7) 0.065(4) Uani 1 1 d . . . C5 C 0.5318(5) 0.9174(5) -0.1316(7) 0.059(3) Uani 1 1 d . . . C6 C 0.5831(5) 0.9350(5) -0.1346(6) 0.049(3) Uani 1 1 d . . . C7 C 0.7016(5) 0.8946(5) -0.0916(5) 0.054(3) Uani 1 1 d . . . C8 C 0.7027(5) 0.8637(5) -0.0321(6) 0.051(3) Uani 1 1 d . . . C9 C 0.7131(5) 0.8125(5) -0.0309(6) 0.053(3) Uani 1 1 d . . . C10 C 0.7225(7) 0.7880(5) -0.0974(9) 0.083(5) Uani 1 1 d . . . C11 C 0.7236(7) 0.8172(6) -0.1575(7) 0.077(4) Uani 1 1 d U . . C12 C 0.7125(6) 0.8678(5) -0.1526(6) 0.062(4) Uani 1 1 d . . . C13 C 0.6328(4) 1.0748(5) -0.0541(5) 0.043(3) Uani 1 1 d . . . H13A H 0.6013 1.0558 -0.0545 0.052 Uiso 1 1 calc R . . C14 C 0.6323(6) 1.1283(5) -0.0392(6) 0.054(3) Uani 1 1 d . . . H14A H 0.6001 1.1451 -0.0318 0.064 Uiso 1 1 calc R . . C15 C 0.6763(5) 1.1564(5) -0.0352(6) 0.053(3) Uani 1 1 d . . . H15A H 0.6759 1.1918 -0.0217 0.064 Uiso 1 1 calc R . . C16 C 0.7215(5) 1.1315(5) -0.0515(6) 0.048(3) Uani 1 1 d . . . C17 C 0.7722(6) 1.1557(5) -0.0507(6) 0.063(4) Uani 1 1 d . . . H17A H 0.7755 1.1908 -0.0362 0.076 Uiso 1 1 calc R . . C18 C 0.8155(5) 1.1285(6) -0.0706(6) 0.055(3) Uani 1 1 d . . . H18A H 0.8472 1.1466 -0.0742 0.066 Uiso 1 1 calc R . . C19 C 0.8155(5) 1.0790(5) -0.0847(5) 0.046(3) Uani 1 1 d . . . C20 C 0.8589(6) 1.0497(5) -0.1037(6) 0.059(4) Uani 1 1 d . . . H20A H 0.8920 1.0658 -0.1038 0.071 Uiso 1 1 calc R . . C21 C 0.8550(5) 0.9976(5) -0.1223(7) 0.055(3) Uani 1 1 d . . . H21A H 0.8845 0.9797 -0.1397 0.066 Uiso 1 1 calc R . . C22 C 0.8085(4) 0.9718(5) -0.1157(5) 0.048(3) Uani 1 1 d . . . H22A H 0.8070 0.9360 -0.1266 0.058 Uiso 1 1 calc R . . C23 C 0.7641(5) 0.9970(5) -0.0935(6) 0.053(3) Uani 1 1 d . . . C24 C 0.7671(5) 1.0503(4) -0.0808(5) 0.040(3) Uani 1 1 d . . . C25 C 0.7227(5) 1.0785(5) -0.0661(6) 0.048(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.0476(3) 0.0428(3) 0.0314(2) 0.00011(19) 0.00135(19) 0.0017(2) Ag 0.0588(6) 0.0584(6) 0.0298(4) 0.0009(4) -0.0023(4) -0.0056(5) F1 0.066(5) 0.093(6) 0.041(4) -0.008(4) -0.005(3) -0.002(4) F2 0.067(5) 0.122(8) 0.069(5) 0.007(5) 0.015(4) 0.000(5) F3 0.040(5) 0.126(8) 0.090(5) 0.008(5) -0.003(4) -0.008(5) F4 0.056(5) 0.111(7) 0.072(5) -0.020(5) -0.015(4) -0.005(5) F5 0.072(5) 0.090(6) 0.047(4) -0.011(4) -0.007(4) -0.001(5) F6 0.098(6) 0.053(4) 0.043(4) 0.004(3) -0.001(4) -0.006(4) F7 0.118(7) 0.056(5) 0.071(5) 0.022(4) -0.026(5) -0.010(5) F8 0.166(10) 0.058(6) 0.123(7) 0.003(5) 0.026(7) 0.019(6) F9 0.147(5) 0.101(5) 0.111(5) -0.009(4) 0.026(4) 0.008(4) F10 0.193(9) 0.049(5) 0.042(4) 0.003(3) 0.023(5) 0.013(5) N 0.049(6) 0.043(6) 0.043(5) -0.011(4) -0.010(4) -0.001(5) C1 0.076(9) 0.036(7) 0.028(5) 0.001(5) -0.008(6) 0.017(6) C2 0.032(7) 0.063(8) 0.036(6) -0.011(5) -0.006(5) 0.004(6) C3 0.090(12) 0.080(11) 0.038(7) 0.018(7) 0.008(7) 0.002(9) C4 0.041(8) 0.085(11) 0.070(9) 0.004(8) 0.012(7) -0.009(7) C5 0.054(9) 0.057(8) 0.068(8) -0.001(7) -0.007(7) 0.007(7) C6 0.059(8) 0.048(8) 0.042(6) 0.006(6) -0.003(6) 0.003(6) C7 0.052(8) 0.083(10) 0.026(5) 0.008(6) 0.013(5) 0.005(7) C8 0.065(9) 0.040(7) 0.048(6) -0.004(6) -0.018(6) 0.002(6) C9 0.051(8) 0.060(9) 0.048(7) 0.018(6) -0.010(6) -0.011(7) C10 0.114(14) 0.037(9) 0.098(12) 0.001(8) 0.005(10) 0.022(9) C11 0.120(11) 0.065(9) 0.046(7) -0.015(7) 0.034(7) -0.011(9) C12 0.106(12) 0.045(8) 0.036(6) 0.006(5) 0.006(7) 0.011(8) C13 0.026(6) 0.056(8) 0.047(6) -0.008(6) 0.004(5) -0.007(6) C14 0.074(10) 0.047(8) 0.040(6) 0.000(6) 0.004(6) 0.017(7) C15 0.058(9) 0.050(8) 0.052(7) 0.008(6) -0.011(6) 0.009(7) C16 0.068(9) 0.036(7) 0.039(6) 0.008(5) 0.000(6) -0.014(7) C17 0.088(11) 0.059(9) 0.043(6) 0.003(6) 0.010(7) -0.022(8) C18 0.038(7) 0.073(10) 0.056(7) 0.026(7) 0.001(6) -0.005(7) C19 0.047(8) 0.059(9) 0.032(5) 0.003(6) -0.004(5) -0.012(7) C20 0.058(9) 0.069(10) 0.050(7) 0.016(7) -0.003(6) -0.011(8) C21 0.049(8) 0.057(9) 0.060(7) -0.004(7) 0.002(6) 0.003(7) C22 0.036(7) 0.072(9) 0.036(6) 0.003(6) -0.003(5) 0.018(7) C23 0.065(9) 0.054(8) 0.040(6) 0.004(6) -0.004(6) 0.004(7) C24 0.050(7) 0.043(7) 0.028(5) 0.006(5) 0.009(5) 0.001(6) C25 0.041(7) 0.065(9) 0.038(6) 0.010(5) -0.011(5) -0.011(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt C7 2.028(14) . ? Pt C1 2.065(13) . ? Pt N 2.108(9) . ? Pt C23 2.109(14) . ? Pt Ag 2.7614(9) 4_464 ? Pt Ag 2.7768(9) . ? Ag C23 2.398(11) . ? Ag C23 2.507(11) 3_655 ? Ag Pt 2.7614(9) 3_655 ? F1 C2 1.348(12) . ? F2 C3 1.378(15) . ? F3 C4 1.345(15) . ? F4 C5 1.353(14) . ? F5 C6 1.342(13) . ? F6 C8 1.366(13) . ? F7 C9 1.347(12) . ? F8 C10 1.337(15) . ? F9 C11 1.340(14) . ? F10 C12 1.386(13) . ? N C13 1.310(14) . ? N C25 1.386(14) . ? C1 C6 1.332(15) . ? C1 C2 1.420(15) . ? C2 C3 1.304(18) . ? C3 C4 1.378(19) . ? C4 C5 1.407(18) . ? C5 C6 1.404(17) . ? C7 C12 1.356(15) . ? C7 C8 1.364(15) . ? C8 C9 1.350(17) . ? C9 C10 1.408(19) . ? C10 C11 1.347(19) . ? C11 C12 1.344(19) . ? C13 C14 1.412(16) . ? C14 C15 1.353(17) . ? C15 C16 1.368(17) . ? C16 C25 1.399(17) . ? C16 C17 1.455(18) . ? C17 C18 1.372(18) . ? C18 C19 1.306(17) . ? C19 C20 1.401(18) . ? C19 C24 1.457(16) . ? C20 C21 1.397(17) . ? C21 C22 1.379(17) . ? C22 C23 1.384(16) . ? C23 C24 1.402(16) . ? C23 Ag 2.507(11) 4_464 ? C24 C25 1.387(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 Pt C1 87.7(5) . . ? C7 Pt N 174.7(4) . . ? C1 Pt N 95.3(4) . . ? C7 Pt C23 97.2(5) . . ? C1 Pt C23 174.4(4) . . ? N Pt C23 80.0(4) . . ? C7 Pt Ag 94.7(3) . 4_464 ? C1 Pt Ag 116.9(3) . 4_464 ? N Pt Ag 87.8(3) . 4_464 ? C23 Pt Ag 60.2(3) . 4_464 ? C7 Pt Ag 89.1(3) . . ? C1 Pt Ag 126.2(3) . . ? N Pt Ag 85.6(2) . . ? C23 Pt Ag 56.8(3) . . ? Ag Pt Ag 116.90(3) 4_464 . ? C23 Ag C23 144.1(4) . 3_655 ? C23 Ag Pt 159.4(3) . 3_655 ? C23 Ag Pt 46.9(3) 3_655 3_655 ? C23 Ag Pt 47.4(3) . . ? C23 Ag Pt 135.8(3) 3_655 . ? Pt Ag Pt 145.04(4) 3_655 . ? C13 N C25 120.6(10) . . ? C13 N Pt 126.3(8) . . ? C25 N Pt 112.9(8) . . ? C6 C1 C2 114.7(12) . . ? C6 C1 Pt 122.8(9) . . ? C2 C1 Pt 122.1(8) . . ? C3 C2 F1 117.9(11) . . ? C3 C2 C1 123.8(11) . . ? F1 C2 C1 118.1(10) . . ? C2 C3 F2 123.4(13) . . ? C2 C3 C4 121.1(12) . . ? F2 C3 C4 115.3(14) . . ? F3 C4 C3 123.7(13) . . ? F3 C4 C5 117.7(12) . . ? C3 C4 C5 118.3(13) . . ? F4 C5 C6 122.6(12) . . ? F4 C5 C4 120.2(12) . . ? C6 C5 C4 117.2(12) . . ? C1 C6 F5 121.3(12) . . ? C1 C6 C5 124.6(12) . . ? F5 C6 C5 114.1(11) . . ? C12 C7 C8 111.7(12) . . ? C12 C7 Pt 126.9(9) . . ? C8 C7 Pt 121.3(9) . . ? C9 C8 C7 126.3(12) . . ? C9 C8 F6 113.8(10) . . ? C7 C8 F6 119.8(11) . . ? F7 C9 C8 123.4(12) . . ? F7 C9 C10 119.1(12) . . ? C8 C9 C10 117.5(11) . . ? F8 C10 C11 122.4(14) . . ? F8 C10 C9 119.1(14) . . ? C11 C10 C9 118.5(12) . . ? F9 C11 C12 120.7(13) . . ? F9 C11 C10 120.2(14) . . ? C12 C11 C10 119.0(12) . . ? C11 C12 C7 126.9(12) . . ? C11 C12 F10 114.7(10) . . ? C7 C12 F10 118.4(11) . . ? N C13 C14 119.9(11) . . ? C15 C14 C13 122.0(12) . . ? C14 C15 C16 117.0(12) . . ? C15 C16 C25 121.6(12) . . ? C15 C16 C17 124.5(12) . . ? C25 C16 C17 113.8(12) . . ? C18 C17 C16 120.8(13) . . ? C19 C18 C17 123.8(13) . . ? C18 C19 C20 125.5(13) . . ? C18 C19 C24 119.3(12) . . ? C20 C19 C24 115.2(12) . . ? C21 C20 C19 121.7(13) . . ? C22 C21 C20 120.6(13) . . ? C21 C22 C23 121.6(12) . . ? C22 C23 C24 117.8(13) . . ? C22 C23 Pt 131.6(10) . . ? C24 C23 Pt 110.3(9) . . ? C22 C23 Ag 105.4(8) . . ? C24 C23 Ag 93.5(7) . . ? Pt C23 Ag 75.8(4) . . ? C22 C23 Ag 92.2(7) . 4_464 ? C24 C23 Ag 101.3(7) . 4_464 ? Pt C23 Ag 72.9(4) . 4_464 ? Ag C23 Ag 148.4(6) . 4_464 ? C25 C24 C23 120.3(12) . . ? C25 C24 C19 116.9(11) . . ? C23 C24 C19 122.8(11) . . ? N C25 C24 116.3(11) . . ? N C25 C16 118.7(11) . . ? C24 C25 C16 125.0(12) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.832 _refine_diff_density_min -0.992 _refine_diff_density_rms 0.166 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.250 0.023 1128 158 ' ' 2 0.000 0.750 -0.038 1128 158 ' ' 3 0.500 0.250 0.078 1128 158 ' ' 4 0.500 0.750 -0.102 1128 158 ' ' _platon_squeeze_details ; ; #=== END data_3 _database_code_depnum_ccdc_archive 'CCDC 847965' #TrackingRef '- structures.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H29 Ag Cl6 F10 N P Pt' _chemical_formula_weight 1332.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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 11.0608(2) _cell_length_b 12.3316(2) _cell_length_c 17.3806(3) _cell_angle_alpha 88.8380(10) _cell_angle_beta 75.5950(10) _cell_angle_gamma 89.5940(10) _cell_volume 2295.66(7) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 15894 _cell_measurement_theta_min 3.6863 _cell_measurement_theta_max 25.0000 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.41 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.927 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288 _exptl_absorpt_coefficient_mu 3.931 _exptl_absorpt_correction_T_min 0.2650 _exptl_absorpt_correction_T_max 0.3660 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET) (compiled Apr 13 2006,12:24:59) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur' _diffrn_measurement_method 'w scans' _diffrn_detector_area_resol_mean 16.0655 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14528 _diffrn_reflns_av_R_equivalents 0.0170 _diffrn_reflns_av_sigmaI/netI 0.0217 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.79 _diffrn_reflns_theta_max 25.08 _reflns_number_total 7951 _reflns_number_gt 7343 _reflns_threshold_expression >2sigma(I) _diffrn_orient_matrix_UB_11 -0.0394417806 _diffrn_orient_matrix_UB_12 0.0457052695 _diffrn_orient_matrix_UB_13 -0.0107656415 _diffrn_orient_matrix_UB_21 0.0209031616 _diffrn_orient_matrix_UB_22 0.0048880239 _diffrn_orient_matrix_UB_23 -0.0351886484 _diffrn_orient_matrix_UB_31 -0.0488459879 _diffrn_orient_matrix_UB_32 -0.0345448833 _diffrn_orient_matrix_UB_33 -0.0204912977 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -41.00 62.80 0.3000 10.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 30.0000 -79.0000 0.0000 0.0000 0.0000 346 #__ type_ start__ end____ width___ exp.time_ 2 omega -41.00 62.80 0.3000 10.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 30.0000 -79.0000 90.0000 0.0000 0.0000 346 #__ type_ start__ end____ width___ exp.time_ 3 omega -41.00 62.80 0.3000 10.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 30.0000 -79.0000 180.0000 0.0000 0.0000 346 #__ type_ start__ end____ width___ exp.time_ 4 omega -41.00 62.80 0.3000 10.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 30.0000 -79.0000 270.0000 0.0000 0.0000 346 ; _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET) (compiled Apr 13 2006,12:24:59) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET) (compiled Apr 13 2006,12:24:59) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET) (compiled Apr 13 2006,12:24:59) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7951 _refine_ls_number_parameters 598 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0265 _refine_ls_R_factor_gt 0.0245 _refine_ls_wR_factor_ref 0.0713 _refine_ls_wR_factor_gt 0.0706 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.755988(10) 0.345591(9) 0.386856(7) 0.01452(6) Uani 1 1 d . . . Ag Ag 0.65478(2) 0.17324(2) 0.329498(15) 0.02090(8) Uani 1 1 d . . . P P 0.66859(8) 0.05477(7) 0.22197(5) 0.01797(18) Uani 1 1 d . . . F1 F 0.99224(19) 0.48733(18) 0.41571(12) 0.0277(5) Uani 1 1 d . . . F2 F 1.1788(2) 0.5913(2) 0.31314(14) 0.0399(6) Uani 1 1 d . . . F3 F 1.1957(2) 0.5910(2) 0.15517(14) 0.0396(6) Uani 1 1 d . . . F4 F 1.0204(2) 0.48488(19) 0.09885(13) 0.0347(5) Uani 1 1 d . . . F5 F 0.8309(2) 0.38318(18) 0.19938(12) 0.0296(5) Uani 1 1 d . . . F6 F 0.83649(19) 0.27925(17) 0.54424(12) 0.0267(5) Uani 1 1 d . . . F7 F 1.0197(2) 0.15389(18) 0.57065(13) 0.0316(5) Uani 1 1 d . . . F8 F 1.17120(19) 0.04167(17) 0.45029(13) 0.0297(5) Uani 1 1 d . . . F9 F 1.1301(2) 0.05517(19) 0.30228(13) 0.0335(5) Uani 1 1 d . . . F10 F 0.94990(19) 0.18269(18) 0.27250(12) 0.0270(5) Uani 1 1 d . . . N N 0.6222(3) 0.4601(2) 0.37407(16) 0.0159(6) Uani 1 1 d . . . C1 C 0.9024(3) 0.4297(3) 0.3129(2) 0.0163(7) Uani 1 1 d . . . C2 C 0.9946(3) 0.4848(3) 0.3374(2) 0.0194(7) Uani 1 1 d . . . C3 C 1.0914(3) 0.5393(3) 0.2863(2) 0.0254(8) Uani 1 1 d . . . C4 C 1.1000(3) 0.5394(3) 0.2056(2) 0.0258(8) Uani 1 1 d . . . C5 C 1.0114(3) 0.4858(3) 0.1776(2) 0.0231(8) Uani 1 1 d . . . C6 C 0.9165(3) 0.4333(3) 0.2311(2) 0.0199(7) Uani 1 1 d . . . C7 C 0.8828(3) 0.2377(3) 0.4069(2) 0.0175(7) Uani 1 1 d . . . C8 C 0.9068(3) 0.2248(3) 0.4812(2) 0.0195(7) Uani 1 1 d . . . C9 C 1.0016(3) 0.1615(3) 0.4968(2) 0.0213(7) Uani 1 1 d . . . C10 C 1.0780(3) 0.1044(3) 0.4363(2) 0.0220(8) Uani 1 1 d . . . C11 C 1.0565(3) 0.1114(3) 0.3620(2) 0.0225(8) Uani 1 1 d . . . C12 C 0.9622(3) 0.1775(3) 0.3488(2) 0.0204(7) Uani 1 1 d . . . C13 C 0.6411(3) 0.5553(3) 0.3360(2) 0.0205(7) Uani 1 1 d . . . H13 H 0.7238 0.5750 0.3087 0.025 Uiso 1 1 calc R . . C14 C 0.5442(3) 0.6276(3) 0.3345(2) 0.0202(7) Uani 1 1 d . . . H14 H 0.5614 0.6952 0.3068 0.024 Uiso 1 1 calc R . . C15 C 0.4242(3) 0.6010(3) 0.3728(2) 0.0192(7) Uani 1 1 d . . . H15 H 0.3578 0.6499 0.3721 0.023 Uiso 1 1 calc R . . C16 C 0.4001(3) 0.5006(3) 0.41333(19) 0.0179(7) Uani 1 1 d . . . C17 C 0.2784(3) 0.4641(3) 0.4560(2) 0.0203(7) Uani 1 1 d . . . H17 H 0.2077 0.5089 0.4572 0.024 Uiso 1 1 calc R . . C18 C 0.2630(3) 0.3668(3) 0.4945(2) 0.0208(7) Uani 1 1 d . . . H18 H 0.1814 0.3444 0.5219 0.025 Uiso 1 1 calc R . . C19 C 0.3670(3) 0.2965(3) 0.4949(2) 0.0190(7) Uani 1 1 d . . . C20 C 0.3552(3) 0.1958(3) 0.5366(2) 0.0213(7) Uani 1 1 d . . . H20 H 0.2751 0.1708 0.5648 0.026 Uiso 1 1 calc R . . C21 C 0.4592(3) 0.1343(3) 0.5363(2) 0.0218(7) Uani 1 1 d . . . H21 H 0.4499 0.0670 0.5648 0.026 Uiso 1 1 calc R . . C22 C 0.5796(3) 0.1686(3) 0.4946(2) 0.0194(7) Uani 1 1 d . . . H22 H 0.6496 0.1240 0.4955 0.023 Uiso 1 1 calc R . . C23 C 0.5976(3) 0.2672(3) 0.45207(19) 0.0164(7) Uani 1 1 d . . . C24 C 0.4879(3) 0.3295(3) 0.45350(19) 0.0159(7) Uani 1 1 d . . . C25 C 0.5026(3) 0.4321(3) 0.41268(19) 0.0166(7) Uani 1 1 d . . . C26 C 0.5433(3) -0.0430(3) 0.2316(2) 0.0183(7) Uani 1 1 d . . . C27 C 0.4374(3) -0.0361(3) 0.2943(2) 0.0222(8) Uani 1 1 d . . . H27 H 0.4313 0.0188 0.3326 0.027 Uiso 1 1 calc R . . C28 C 0.3401(3) -0.1098(3) 0.3009(2) 0.0281(8) Uani 1 1 d . . . H28 H 0.2679 -0.1053 0.3438 0.034 Uiso 1 1 calc R . . C29 C 0.3490(4) -0.1889(3) 0.2451(3) 0.0289(9) Uani 1 1 d . . . H29 H 0.2823 -0.2386 0.2495 0.035 Uiso 1 1 calc R . . C30 C 0.4540(4) -0.1966(3) 0.1827(2) 0.0291(9) Uani 1 1 d . . . H30 H 0.4592 -0.2517 0.1446 0.035 Uiso 1 1 calc R . . C31 C 0.5515(3) -0.1245(3) 0.1756(2) 0.0244(8) Uani 1 1 d . . . H31 H 0.6239 -0.1303 0.1329 0.029 Uiso 1 1 calc R . . C32 C 0.8111(3) -0.0270(3) 0.1972(2) 0.0200(7) Uani 1 1 d . . . C33 C 0.8589(4) -0.0683(3) 0.2588(2) 0.0284(8) Uani 1 1 d . . . H33 H 0.8192 -0.0513 0.3122 0.034 Uiso 1 1 calc R . . C34 C 0.9641(4) -0.1341(3) 0.2425(2) 0.0348(10) Uani 1 1 d . . . H34 H 0.9960 -0.1627 0.2847 0.042 Uiso 1 1 calc R . . C35 C 1.0224(4) -0.1581(3) 0.1645(2) 0.0307(9) Uani 1 1 d . . . H35 H 1.0938 -0.2039 0.1532 0.037 Uiso 1 1 calc R . . C36 C 0.9770(3) -0.1154(3) 0.1033(2) 0.0268(8) Uani 1 1 d . . . H36 H 1.0184 -0.1307 0.0499 0.032 Uiso 1 1 calc R . . C37 C 0.8724(3) -0.0509(3) 0.1191(2) 0.0226(7) Uani 1 1 d . . . H37 H 0.8415 -0.0223 0.0765 0.027 Uiso 1 1 calc R . . C38 C 0.6679(3) 0.1317(3) 0.1317(2) 0.0196(7) Uani 1 1 d . . . C39 C 0.5653(3) 0.1322(3) 0.0994(2) 0.0241(8) Uani 1 1 d . . . H39 H 0.4965 0.0860 0.1214 0.029 Uiso 1 1 calc R . . C40 C 0.5628(4) 0.2002(3) 0.0346(2) 0.0302(9) Uani 1 1 d . . . H40 H 0.4917 0.2016 0.0133 0.036 Uiso 1 1 calc R . . C41 C 0.6645(4) 0.2657(3) 0.0015(2) 0.0300(9) Uani 1 1 d . . . H41 H 0.6635 0.3114 -0.0430 0.036 Uiso 1 1 calc R . . C42 C 0.7673(4) 0.2647(3) 0.0331(2) 0.0287(9) Uani 1 1 d . . . H42 H 0.8371 0.3092 0.0098 0.034 Uiso 1 1 calc R . . C43 C 0.7695(3) 0.1995(3) 0.0983(2) 0.0227(8) Uani 1 1 d . . . H43 H 0.8398 0.2005 0.1205 0.027 Uiso 1 1 calc R . . Cl1 Cl 0.27686(10) 0.02472(10) 0.06077(7) 0.0451(3) Uani 1 1 d . . . Cl2 Cl 0.13232(15) 0.22595(12) 0.07473(9) 0.0669(4) Uani 1 1 d . . . C44 C 0.1733(4) 0.1121(4) 0.1252(2) 0.0389(10) Uani 1 1 d . . . H44A H 0.0968 0.0716 0.1515 0.047 Uiso 1 1 calc R . . H44B H 0.2130 0.1366 0.1669 0.047 Uiso 1 1 calc R . . Cl3 Cl 0.61070(13) 0.57029(11) 0.03505(9) 0.0576(3) Uani 1 1 d . . . Cl4 Cl 0.77238(12) 0.65444(9) 0.12974(7) 0.0444(3) Uani 1 1 d . . . C45 C 0.7447(4) 0.5494(4) 0.0699(3) 0.0398(10) Uani 1 1 d . . . H45A H 0.8178 0.5424 0.0239 0.048 Uiso 1 1 calc R . . H45B H 0.7360 0.4804 0.1009 0.048 Uiso 1 1 calc R . . Cl5 Cl 0.53869(11) 0.37502(10) 0.21563(7) 0.0462(3) Uani 1 1 d . A . Cl6 Cl 0.2797(2) 0.2930(2) 0.27155(16) 0.0750(8) Uani 0.70 1 d PD A 1 Cl6' Cl 0.3296(5) 0.2622(5) 0.2680(4) 0.0750(8) Uani 0.30 1 d PD A 2 C46 C 0.3856(5) 0.3812(5) 0.2061(4) 0.0674(17) Uani 1 1 d D . . H46A H 0.3856 0.3636 0.1508 0.081 Uiso 1 1 calc R A 1 H46B H 0.3550 0.4566 0.2154 0.081 Uiso 1 1 calc R A 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.01406(8) 0.01501(8) 0.01413(8) -0.00108(5) -0.00275(5) -0.00002(5) Ag 0.02292(15) 0.02089(14) 0.01932(15) -0.00810(11) -0.00547(11) 0.00080(11) P 0.0188(4) 0.0187(4) 0.0159(4) -0.0042(3) -0.0030(3) -0.0004(3) F1 0.0258(11) 0.0389(12) 0.0185(11) -0.0020(9) -0.0056(9) -0.0079(9) F2 0.0324(12) 0.0509(15) 0.0390(14) 0.0061(11) -0.0136(11) -0.0244(11) F3 0.0272(12) 0.0515(15) 0.0337(13) 0.0168(11) 0.0034(10) -0.0128(11) F4 0.0371(13) 0.0481(14) 0.0165(11) 0.0043(10) -0.0027(9) 0.0003(11) F5 0.0323(12) 0.0379(13) 0.0215(11) -0.0043(9) -0.0117(9) -0.0096(10) F6 0.0311(11) 0.0316(12) 0.0163(10) -0.0067(9) -0.0039(9) 0.0096(9) F7 0.0366(12) 0.0397(13) 0.0211(11) 0.0000(9) -0.0121(9) 0.0094(10) F8 0.0249(11) 0.0345(12) 0.0312(12) -0.0008(10) -0.0104(9) 0.0118(9) F9 0.0318(12) 0.0417(13) 0.0262(12) -0.0094(10) -0.0056(10) 0.0207(10) F10 0.0295(11) 0.0361(12) 0.0163(10) -0.0065(9) -0.0071(9) 0.0098(9) N 0.0167(14) 0.0173(14) 0.0142(14) -0.0012(11) -0.0046(11) -0.0003(11) C1 0.0157(16) 0.0146(16) 0.0174(17) 0.0006(13) -0.0021(13) 0.0010(13) C2 0.0183(17) 0.0222(18) 0.0170(17) 0.0003(14) -0.0032(14) -0.0012(14) C3 0.0200(18) 0.028(2) 0.029(2) 0.0006(16) -0.0077(15) -0.0069(15) C4 0.0209(18) 0.0236(19) 0.028(2) 0.0087(15) 0.0015(15) -0.0015(15) C5 0.0257(19) 0.0275(19) 0.0150(17) 0.0010(14) -0.0035(14) 0.0032(15) C6 0.0170(16) 0.0210(17) 0.0223(18) -0.0042(14) -0.0056(14) 0.0017(13) C7 0.0149(16) 0.0154(16) 0.0211(18) 0.0004(13) -0.0026(13) -0.0014(13) C8 0.0186(17) 0.0215(17) 0.0178(18) -0.0031(14) -0.0030(14) 0.0015(14) C9 0.0234(18) 0.0255(19) 0.0168(18) 0.0007(14) -0.0088(14) -0.0021(15) C10 0.0197(17) 0.0209(18) 0.0253(19) 0.0016(15) -0.0057(15) 0.0039(14) C11 0.0217(18) 0.0224(18) 0.0209(18) -0.0077(14) -0.0004(14) 0.0052(14) C12 0.0206(17) 0.0223(18) 0.0181(17) -0.0021(14) -0.0042(14) -0.0004(14) C13 0.0191(17) 0.0204(18) 0.0208(18) 0.0000(14) -0.0028(14) -0.0024(14) C14 0.0269(18) 0.0148(16) 0.0198(18) 0.0003(14) -0.0074(15) 0.0009(14) C15 0.0209(17) 0.0189(17) 0.0206(18) -0.0057(14) -0.0101(14) 0.0054(13) C16 0.0222(17) 0.0186(17) 0.0152(17) -0.0048(13) -0.0087(14) 0.0023(14) C17 0.0164(17) 0.0248(18) 0.0207(18) -0.0063(15) -0.0060(14) 0.0057(14) C18 0.0119(16) 0.0291(19) 0.0195(18) -0.0044(15) 0.0000(13) -0.0013(14) C19 0.0208(17) 0.0216(18) 0.0142(17) -0.0032(14) -0.0031(14) -0.0021(14) C20 0.0195(17) 0.0244(18) 0.0183(18) -0.0008(14) -0.0014(14) -0.0034(14) C21 0.0273(19) 0.0188(17) 0.0190(18) 0.0024(14) -0.0051(15) -0.0046(14) C22 0.0209(17) 0.0191(17) 0.0189(18) -0.0015(14) -0.0062(14) 0.0029(14) C23 0.0196(17) 0.0192(17) 0.0104(16) -0.0036(13) -0.0034(13) -0.0005(13) C24 0.0171(16) 0.0167(16) 0.0141(16) -0.0040(13) -0.0038(13) -0.0007(13) C25 0.0166(16) 0.0178(17) 0.0157(17) -0.0039(13) -0.0045(13) -0.0002(13) C26 0.0200(17) 0.0181(17) 0.0176(17) 0.0007(13) -0.0063(14) 0.0003(13) C27 0.0210(18) 0.0222(18) 0.0231(19) -0.0012(15) -0.0050(15) 0.0028(14) C28 0.0226(19) 0.026(2) 0.033(2) 0.0071(17) -0.0025(16) 0.0027(15) C29 0.0252(19) 0.0212(19) 0.045(2) 0.0071(17) -0.0174(18) -0.0075(15) C30 0.039(2) 0.0225(19) 0.030(2) -0.0019(16) -0.0156(18) -0.0034(16) C31 0.0266(19) 0.0225(19) 0.024(2) -0.0010(15) -0.0064(15) -0.0028(15) C32 0.0202(17) 0.0174(17) 0.0227(18) -0.0036(14) -0.0054(14) -0.0010(13) C33 0.032(2) 0.034(2) 0.0189(19) -0.0026(16) -0.0049(16) 0.0065(17) C34 0.040(2) 0.038(2) 0.029(2) 0.0039(18) -0.0147(18) 0.0112(19) C35 0.026(2) 0.028(2) 0.039(2) -0.0050(17) -0.0095(17) 0.0072(16) C36 0.0229(19) 0.030(2) 0.024(2) -0.0087(16) 0.0013(15) 0.0036(15) C37 0.0271(19) 0.0257(19) 0.0150(17) -0.0048(14) -0.0051(14) 0.0019(15) C38 0.0228(18) 0.0186(17) 0.0154(17) -0.0058(13) -0.0010(14) 0.0019(14) C39 0.0232(18) 0.0248(19) 0.0233(19) 0.0009(15) -0.0040(15) -0.0011(15) C40 0.033(2) 0.035(2) 0.024(2) 0.0032(17) -0.0092(17) -0.0032(17) C41 0.040(2) 0.025(2) 0.023(2) 0.0038(16) -0.0040(17) -0.0002(17) C42 0.030(2) 0.0186(18) 0.033(2) -0.0013(16) 0.0010(17) -0.0025(15) C43 0.0214(18) 0.0194(18) 0.0251(19) -0.0050(15) -0.0012(15) -0.0008(14) Cl1 0.0326(5) 0.0590(7) 0.0442(6) -0.0180(5) -0.0092(5) -0.0013(5) Cl2 0.0810(10) 0.0530(8) 0.0599(9) 0.0150(6) -0.0059(7) 0.0005(7) C44 0.050(3) 0.042(2) 0.025(2) -0.0073(18) -0.0083(19) -0.006(2) Cl3 0.0577(7) 0.0512(7) 0.0751(9) -0.0082(6) -0.0374(7) 0.0081(6) Cl4 0.0583(7) 0.0348(6) 0.0430(6) -0.0057(5) -0.0180(5) 0.0034(5) C45 0.042(2) 0.035(2) 0.044(3) -0.002(2) -0.012(2) 0.0025(19) Cl5 0.0447(6) 0.0520(7) 0.0419(6) -0.0100(5) -0.0101(5) 0.0034(5) Cl6 0.0437(15) 0.0966(18) 0.0713(12) -0.0284(13) 0.0137(14) -0.0270(13) Cl6' 0.0437(15) 0.0966(18) 0.0713(12) -0.0284(13) 0.0137(14) -0.0270(13) C46 0.039(3) 0.079(4) 0.082(4) -0.019(3) -0.010(3) 0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt C7 2.014(3) . ? Pt C23 2.069(3) . ? Pt C1 2.070(3) . ? Pt N 2.087(3) . ? Pt Ag 2.7274(3) . ? Ag P 2.3699(9) . ? Ag C23 2.387(3) . ? P C26 1.817(3) . ? P C38 1.819(4) . ? P C32 1.828(4) . ? F1 C2 1.355(4) . ? F2 C3 1.345(4) . ? F3 C4 1.348(4) . ? F4 C5 1.348(4) . ? F5 C6 1.365(4) . ? F6 C8 1.362(4) . ? F7 C9 1.348(4) . ? F8 C10 1.351(4) . ? F9 C11 1.349(4) . ? F10 C12 1.367(4) . ? N C13 1.329(4) . ? N C25 1.369(4) . ? C1 C2 1.386(5) . ? C1 C6 1.391(5) . ? C2 C3 1.378(5) . ? C3 C4 1.383(5) . ? C4 C5 1.376(5) . ? C5 C6 1.373(5) . ? C7 C12 1.386(5) . ? C7 C8 1.387(5) . ? C8 C9 1.380(5) . ? C9 C10 1.376(5) . ? C10 C11 1.372(5) . ? C11 C12 1.380(5) . ? C13 C14 1.394(5) . ? C14 C15 1.367(5) . ? C15 C16 1.405(5) . ? C16 C25 1.408(5) . ? C16 C17 1.436(5) . ? C17 C18 1.352(5) . ? C18 C19 1.437(5) . ? C19 C24 1.410(5) . ? C19 C20 1.414(5) . ? C20 C21 1.372(5) . ? C21 C22 1.412(5) . ? C22 C23 1.399(5) . ? C23 C24 1.427(5) . ? C24 C25 1.428(5) . ? C26 C27 1.390(5) . ? C26 C31 1.401(5) . ? C27 C28 1.394(5) . ? C28 C29 1.375(6) . ? C29 C30 1.382(6) . ? C30 C31 1.383(5) . ? C32 C37 1.393(5) . ? C32 C33 1.394(5) . ? C33 C34 1.387(6) . ? C34 C35 1.386(6) . ? C35 C36 1.378(6) . ? C36 C37 1.373(5) . ? C38 C39 1.385(5) . ? C38 C43 1.402(5) . ? C39 C40 1.397(5) . ? C40 C41 1.386(6) . ? C41 C42 1.380(6) . ? C42 C43 1.382(5) . ? Cl1 C44 1.766(5) . ? Cl2 C44 1.756(5) . ? Cl3 C45 1.751(5) . ? Cl4 C45 1.752(5) . ? Cl5 C46 1.743(5) . ? Cl6 C46 1.776(6) . ? Cl6' C46 1.820(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 Pt C23 97.76(13) . . ? C7 Pt C1 87.63(13) . . ? C23 Pt C1 173.51(12) . . ? C7 Pt N 176.17(12) . . ? C23 Pt N 80.88(12) . . ? C1 Pt N 93.97(12) . . ? C7 Pt Ag 85.14(10) . . ? C23 Pt Ag 57.76(9) . . ? C1 Pt Ag 119.49(9) . . ? N Pt Ag 97.07(7) . . ? P Ag C23 166.21(8) . . ? P Ag Pt 146.65(2) . . ? C23 Ag Pt 47.14(8) . . ? C26 P C38 104.43(16) . . ? C26 P C32 104.35(16) . . ? C38 P C32 105.20(16) . . ? C26 P Ag 116.78(12) . . ? C38 P Ag 110.38(11) . . ? C32 P Ag 114.60(12) . . ? C13 N C25 118.4(3) . . ? C13 N Pt 127.6(2) . . ? C25 N Pt 113.9(2) . . ? C2 C1 C6 113.9(3) . . ? C2 C1 Pt 125.4(2) . . ? C6 C1 Pt 120.7(2) . . ? F1 C2 C3 116.4(3) . . ? F1 C2 C1 119.9(3) . . ? C3 C2 C1 123.8(3) . . ? F2 C3 C2 121.5(3) . . ? F2 C3 C4 119.1(3) . . ? C2 C3 C4 119.4(3) . . ? F3 C4 C5 120.9(3) . . ? F3 C4 C3 119.7(3) . . ? C5 C4 C3 119.5(3) . . ? F4 C5 C6 121.7(3) . . ? F4 C5 C4 119.5(3) . . ? C6 C5 C4 118.8(3) . . ? F5 C6 C5 115.7(3) . . ? F5 C6 C1 119.6(3) . . ? C5 C6 C1 124.7(3) . . ? C12 C7 C8 113.1(3) . . ? C12 C7 Pt 124.9(3) . . ? C8 C7 Pt 121.7(3) . . ? F6 C8 C9 115.6(3) . . ? F6 C8 C7 119.8(3) . . ? C9 C8 C7 124.5(3) . . ? F7 C9 C10 119.5(3) . . ? F7 C9 C8 120.9(3) . . ? C10 C9 C8 119.5(3) . . ? F8 C10 C11 120.8(3) . . ? F8 C10 C9 120.5(3) . . ? C11 C10 C9 118.7(3) . . ? F9 C11 C10 119.3(3) . . ? F9 C11 C12 121.0(3) . . ? C10 C11 C12 119.7(3) . . ? F10 C12 C11 115.9(3) . . ? F10 C12 C7 119.6(3) . . ? C11 C12 C7 124.5(3) . . ? N C13 C14 122.4(3) . . ? C15 C14 C13 119.9(3) . . ? C14 C15 C16 119.4(3) . . ? C15 C16 C25 117.5(3) . . ? C15 C16 C17 124.5(3) . . ? C25 C16 C17 118.0(3) . . ? C18 C17 C16 120.9(3) . . ? C17 C18 C19 121.7(3) . . ? C24 C19 C20 117.6(3) . . ? C24 C19 C18 119.0(3) . . ? C20 C19 C18 123.3(3) . . ? C21 C20 C19 120.2(3) . . ? C20 C21 C22 121.4(3) . . ? C23 C22 C21 121.2(3) . . ? C22 C23 C24 116.1(3) . . ? C22 C23 Pt 132.6(3) . . ? C24 C23 Pt 111.3(2) . . ? C22 C23 Ag 90.7(2) . . ? C24 C23 Ag 108.5(2) . . ? Pt C23 Ag 75.09(10) . . ? C19 C24 C23 123.4(3) . . ? C19 C24 C25 118.7(3) . . ? C23 C24 C25 117.8(3) . . ? N C25 C16 122.3(3) . . ? N C25 C24 116.0(3) . . ? C16 C25 C24 121.7(3) . . ? C27 C26 C31 119.5(3) . . ? C27 C26 P 120.0(3) . . ? C31 C26 P 120.5(3) . . ? C26 C27 C28 120.1(4) . . ? C29 C28 C27 119.8(4) . . ? C28 C29 C30 120.6(3) . . ? C29 C30 C31 120.3(4) . . ? C30 C31 C26 119.8(4) . . ? C37 C32 C33 118.8(3) . . ? C37 C32 P 122.5(3) . . ? C33 C32 P 118.7(3) . . ? C34 C33 C32 120.4(4) . . ? C35 C34 C33 119.7(4) . . ? C36 C35 C34 120.1(4) . . ? C37 C36 C35 120.4(4) . . ? C36 C37 C32 120.5(3) . . ? C39 C38 C43 119.5(3) . . ? C39 C38 P 121.6(3) . . ? C43 C38 P 118.7(3) . . ? C38 C39 C40 120.2(3) . . ? C41 C40 C39 119.8(4) . . ? C42 C41 C40 120.1(4) . . ? C41 C42 C43 120.5(3) . . ? C42 C43 C38 119.9(3) . . ? Cl2 C44 Cl1 112.2(2) . . ? Cl3 C45 Cl4 113.1(2) . . ? Cl5 C46 Cl6 114.8(4) . . ? Cl5 C46 Cl6' 96.4(4) . . ? Cl6 C46 Cl6' 21.0(2) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 1.717 _refine_diff_density_min -1.446 _refine_diff_density_rms 0.107 #=== END data_4 _database_code_depnum_ccdc_archive 'CCDC 847966' #TrackingRef '- structures.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H28 Ag F10 N O2 Pt S' _chemical_formula_weight 1019.60 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 11.0879(14) _cell_length_b 12.7152(17) _cell_length_c 13.3809(18) _cell_angle_alpha 80.369(2) _cell_angle_beta 76.834(2) _cell_angle_gamma 68.048(2) _cell_volume 1696.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6677 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 25.0 _exptl_crystal_description blocks _exptl_crystal_colour green _exptl_crystal_size_max .45 _exptl_crystal_size_mid .36 _exptl_crystal_size_min .29 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.996 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984 _exptl_absorpt_coefficient_mu 4.846 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.234 _exptl_absorpt_correction_T_max 0.810 _exptl_absorpt_process_details 'Bruker SADABS' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9235 _diffrn_reflns_av_R_equivalents 0.0124 _diffrn_reflns_av_sigmaI/netI 0.0234 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 25.01 _reflns_number_total 5887 _reflns_number_gt 5658 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+2.1795P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5887 _refine_ls_number_parameters 460 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0225 _refine_ls_R_factor_gt 0.0215 _refine_ls_wR_factor_ref 0.0540 _refine_ls_wR_factor_gt 0.0535 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.957053(12) 0.291469(10) 0.710585(9) 0.01566(5) Uani 1 1 d . . . Ag Ag 0.73700(3) 0.25275(2) 0.69506(2) 0.02498(7) Uani 1 1 d . . . S S 0.60484(9) 0.13036(8) 0.75757(7) 0.0257(2) Uani 1 1 d . . . F1 F 0.7579(2) 0.41299(18) 0.91179(17) 0.0299(5) Uani 1 1 d . . . F2 F 0.7998(3) 0.4476(2) 1.09081(18) 0.0394(6) Uani 1 1 d . . . F3 F 1.0479(3) 0.3720(2) 1.13229(17) 0.0464(7) Uani 1 1 d . . . F4 F 1.2573(2) 0.2660(2) 0.98819(19) 0.0439(6) Uani 1 1 d . . . F5 F 1.2205(2) 0.23315(18) 0.80777(16) 0.0285(5) Uani 1 1 d . . . F6 F 0.8576(2) 0.12162(18) 0.88871(17) 0.0292(5) Uani 1 1 d . . . F7 F 0.9718(2) -0.09918(18) 0.94387(18) 0.0352(5) Uani 1 1 d . . . F8 F 1.2159(2) -0.22093(17) 0.84313(18) 0.0339(5) Uani 1 1 d . . . F9 F 1.3426(2) -0.11578(18) 0.68353(18) 0.0343(5) Uani 1 1 d . . . F10 F 1.2307(2) 0.10488(17) 0.62512(16) 0.0256(5) Uani 1 1 d . . . N N 0.8738(3) 0.4621(2) 0.6561(2) 0.0186(6) Uani 1 1 d . . . O1 O 0.5744(3) 0.4286(2) 0.6350(2) 0.0378(7) Uani 1 1 d . . . C1 C 0.9870(3) 0.3224(3) 0.8491(3) 0.0189(7) Uani 1 1 d . . . C2 C 0.8855(4) 0.3752(3) 0.9263(3) 0.0218(8) Uani 1 1 d . . . C3 C 0.9037(4) 0.3936(3) 1.0194(3) 0.0281(9) Uani 1 1 d . . . C4 C 1.0289(4) 0.3571(3) 1.0405(3) 0.0293(9) Uani 1 1 d . . . C5 C 1.1342(4) 0.3029(3) 0.9679(3) 0.0288(9) Uani 1 1 d . . . C6 C 1.1105(4) 0.2884(3) 0.8756(3) 0.0217(7) Uani 1 1 d . . . C7 C 1.0368(3) 0.1245(3) 0.7523(3) 0.0188(7) Uani 1 1 d . . . C8 C 0.9791(3) 0.0659(3) 0.8337(3) 0.0213(7) Uani 1 1 d . . . C9 C 1.0348(4) -0.0479(3) 0.8642(3) 0.0232(8) Uani 1 1 d . . . C10 C 1.1578(4) -0.1100(3) 0.8138(3) 0.0241(8) Uani 1 1 d . . . C11 C 1.2215(4) -0.0559(3) 0.7331(3) 0.0239(8) Uani 1 1 d . . . C12 C 1.1608(3) 0.0576(3) 0.7046(3) 0.0194(7) Uani 1 1 d . . . C13 C 0.8439(3) 0.5543(3) 0.7047(3) 0.0212(7) Uani 1 1 d . . . H13A H 0.8583 0.5447 0.7735 0.025 Uiso 1 1 calc R . . C14 C 0.7921(4) 0.6647(3) 0.6583(3) 0.0240(8) Uani 1 1 d . . . H14A H 0.7697 0.7286 0.6958 0.029 Uiso 1 1 calc R . . C15 C 0.7739(3) 0.6801(3) 0.5581(3) 0.0233(8) Uani 1 1 d . . . H15A H 0.7407 0.7548 0.5253 0.028 Uiso 1 1 calc R . . C16 C 0.8044(3) 0.5849(3) 0.5043(3) 0.0203(7) Uani 1 1 d . . . C17 C 0.7893(3) 0.5914(3) 0.3999(3) 0.0235(8) Uani 1 1 d . . . H17A H 0.7571 0.6638 0.3628 0.028 Uiso 1 1 calc R . . C18 C 0.8203(3) 0.4955(3) 0.3530(3) 0.0243(8) Uani 1 1 d . . . H18A H 0.8101 0.5021 0.2834 0.029 Uiso 1 1 calc R . . C19 C 0.8682(3) 0.3845(3) 0.4059(3) 0.0199(7) Uani 1 1 d . . . C20 C 0.9002(3) 0.2830(3) 0.3611(3) 0.0229(8) Uani 1 1 d . . . H20A H 0.8919 0.2860 0.2914 0.028 Uiso 1 1 calc R . . C21 C 0.9431(4) 0.1800(3) 0.4168(3) 0.0246(8) Uani 1 1 d . . . H21A H 0.9630 0.1122 0.3856 0.030 Uiso 1 1 calc R . . C22 C 0.9585(3) 0.1726(3) 0.5199(3) 0.0213(7) Uani 1 1 d . . . H22A H 0.9886 0.0997 0.5567 0.026 Uiso 1 1 calc R . . C23 C 0.9307(3) 0.2697(3) 0.5693(3) 0.0187(7) Uani 1 1 d . . . C24 C 0.8840(3) 0.3752(3) 0.5091(3) 0.0177(7) Uani 1 1 d . . . C25 C 0.8534(3) 0.4766(3) 0.5566(3) 0.0173(7) Uani 1 1 d . . . C26 C 0.7197(4) -0.0081(3) 0.7178(3) 0.0373(10) Uani 1 1 d . . . H26A H 0.8119 -0.0094 0.7023 0.045 Uiso 1 1 calc R . . H26B H 0.7127 -0.0695 0.7725 0.045 Uiso 1 1 calc R . . C27 C 0.6785(7) -0.0227(4) 0.6213(4) 0.0699(19) Uani 1 1 d . . . H27A H 0.7586 -0.0604 0.5715 0.084 Uiso 1 1 calc R . . H27B H 0.6250 -0.0727 0.6399 0.084 Uiso 1 1 calc R . . C28 C 0.6030(6) 0.0844(6) 0.5729(4) 0.0699(18) Uani 1 1 d . . . H28A H 0.5520 0.0714 0.5273 0.084 Uiso 1 1 calc R . . H28B H 0.6631 0.1226 0.5305 0.084 Uiso 1 1 calc R . . C29 C 0.5118(4) 0.1570(4) 0.6540(3) 0.0379(10) Uani 1 1 d . . . H29A H 0.4317 0.1364 0.6789 0.045 Uiso 1 1 calc R . . H29B H 0.4848 0.2383 0.6273 0.045 Uiso 1 1 calc R . . C30 C 0.5203(4) 0.5205(3) 0.6705(3) 0.0302(9) Uani 1 1 d . . . C31 C 0.5153(5) 0.5341(5) 0.7796(4) 0.0510(13) Uani 1 1 d . . . H31A H 0.5600 0.4600 0.8145 0.077 Uiso 1 1 calc R . . H31B H 0.4229 0.5641 0.8142 0.077 Uiso 1 1 calc R . . H31C H 0.5596 0.5871 0.7821 0.077 Uiso 1 1 calc R . . C32 C 0.4571(4) 0.6246(4) 0.6048(4) 0.0412(11) Uani 1 1 d . . . H32A H 0.4671 0.6046 0.5350 0.062 Uiso 1 1 calc R . . H32B H 0.4998 0.6803 0.6020 0.062 Uiso 1 1 calc R . . H32C H 0.3630 0.6574 0.6340 0.062 Uiso 1 1 calc R . . O2 O 0.5525(4) 0.8130(4) 0.8312(3) 0.0705(12) Uani 1 1 d . . . C33 C 0.4763(5) 0.8269(5) 0.9126(3) 0.0486(13) Uani 1 1 d . . . C34 C 0.3900(5) 0.9429(5) 0.9416(4) 0.0523(13) Uani 1 1 d . . . H34A H 0.4062 0.9996 0.8861 0.079 Uiso 1 1 calc R . . H34B H 0.4097 0.9563 1.0052 0.079 Uiso 1 1 calc R . . H34C H 0.2971 0.9493 0.9527 0.079 Uiso 1 1 calc R . . C35 C 0.4650(5) 0.7282(5) 0.9881(4) 0.0483(12) Uani 1 1 d . . . H35A H 0.5259 0.6569 0.9599 0.073 Uiso 1 1 calc R . . H35B H 0.3742 0.7287 1.0006 0.073 Uiso 1 1 calc R . . H35C H 0.4874 0.7344 1.0531 0.073 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.01812(8) 0.01389(7) 0.01565(8) 0.00038(5) -0.00523(5) -0.00583(5) Ag 0.02199(15) 0.02330(14) 0.03253(16) 0.00122(12) -0.00736(12) -0.01134(12) S 0.0275(5) 0.0272(5) 0.0245(5) -0.0045(4) -0.0009(4) -0.0132(4) F1 0.0263(11) 0.0302(12) 0.0294(12) -0.0033(9) -0.0010(9) -0.0076(9) F2 0.0551(15) 0.0360(13) 0.0267(12) -0.0135(10) 0.0096(11) -0.0211(12) F3 0.081(2) 0.0617(17) 0.0192(12) -0.0013(11) -0.0147(12) -0.0476(16) F4 0.0418(14) 0.0676(17) 0.0358(14) 0.0076(12) -0.0229(12) -0.0301(13) F5 0.0224(11) 0.0368(12) 0.0243(11) 0.0014(9) -0.0050(9) -0.0094(10) F6 0.0240(11) 0.0265(11) 0.0296(12) 0.0049(9) 0.0011(9) -0.0071(9) F7 0.0417(14) 0.0281(12) 0.0332(13) 0.0127(10) -0.0048(11) -0.0170(11) F8 0.0441(14) 0.0149(10) 0.0398(13) 0.0047(9) -0.0152(11) -0.0053(10) F9 0.0305(12) 0.0240(11) 0.0373(13) -0.0065(10) -0.0008(10) 0.0016(9) F10 0.0262(11) 0.0241(11) 0.0213(11) 0.0000(9) 0.0002(9) -0.0065(9) N 0.0166(14) 0.0175(14) 0.0206(15) 0.0022(12) -0.0025(12) -0.0066(12) O1 0.0336(16) 0.0291(15) 0.0463(18) -0.0070(13) -0.0130(14) -0.0012(13) C1 0.0236(18) 0.0171(17) 0.0188(17) 0.0004(14) -0.0040(14) -0.0108(14) C2 0.0260(19) 0.0193(17) 0.0231(19) 0.0000(14) -0.0034(15) -0.0125(15) C3 0.044(2) 0.0238(19) 0.0164(18) -0.0032(15) 0.0042(17) -0.0174(18) C4 0.055(3) 0.031(2) 0.0157(18) 0.0022(15) -0.0118(18) -0.030(2) C5 0.038(2) 0.034(2) 0.025(2) 0.0064(17) -0.0119(18) -0.0234(18) C6 0.029(2) 0.0205(17) 0.0185(18) 0.0028(14) -0.0061(15) -0.0129(15) C7 0.0236(18) 0.0161(16) 0.0196(17) 0.0001(14) -0.0095(15) -0.0077(14) C8 0.0215(18) 0.0225(18) 0.0189(18) -0.0006(14) -0.0042(15) -0.0069(15) C9 0.032(2) 0.0220(18) 0.0207(18) 0.0043(14) -0.0090(16) -0.0157(16) C10 0.033(2) 0.0142(17) 0.0260(19) 0.0031(14) -0.0145(17) -0.0068(15) C11 0.0236(19) 0.0218(18) 0.0251(19) -0.0047(15) -0.0084(16) -0.0034(15) C12 0.0249(18) 0.0191(17) 0.0168(17) -0.0008(14) -0.0061(14) -0.0097(15) C13 0.0212(18) 0.0192(17) 0.0254(19) -0.0051(14) -0.0037(15) -0.0085(15) C14 0.0237(19) 0.0196(18) 0.029(2) -0.0036(15) -0.0013(16) -0.0090(15) C15 0.0186(18) 0.0183(17) 0.030(2) 0.0035(15) -0.0025(15) -0.0068(14) C16 0.0141(16) 0.0195(17) 0.0256(19) 0.0035(14) -0.0032(14) -0.0066(14) C17 0.0190(18) 0.0237(18) 0.0242(19) 0.0090(15) -0.0055(15) -0.0074(15) C18 0.0197(18) 0.032(2) 0.0191(18) 0.0024(15) -0.0061(15) -0.0068(16) C19 0.0140(16) 0.0267(18) 0.0185(17) 0.0014(14) -0.0024(14) -0.0083(14) C20 0.0193(18) 0.033(2) 0.0175(18) -0.0064(15) -0.0013(14) -0.0099(16) C21 0.0226(19) 0.0264(19) 0.026(2) -0.0077(15) -0.0034(15) -0.0077(15) C22 0.0237(18) 0.0192(17) 0.0198(18) -0.0004(14) -0.0034(15) -0.0070(15) C23 0.0162(17) 0.0174(16) 0.0208(18) -0.0001(14) -0.0039(14) -0.0043(14) C24 0.0134(16) 0.0199(17) 0.0195(17) 0.0009(14) -0.0013(14) -0.0075(14) C25 0.0137(16) 0.0200(17) 0.0178(17) 0.0002(14) -0.0045(13) -0.0053(14) C26 0.039(2) 0.025(2) 0.044(3) -0.0045(18) -0.007(2) -0.0060(18) C27 0.118(5) 0.034(3) 0.044(3) -0.020(2) -0.021(3) -0.001(3) C28 0.065(4) 0.092(5) 0.050(3) -0.032(3) -0.018(3) -0.009(3) C29 0.026(2) 0.045(3) 0.044(3) -0.005(2) -0.0118(19) -0.0106(19) C30 0.0174(18) 0.034(2) 0.040(2) -0.0076(18) -0.0038(17) -0.0079(17) C31 0.038(3) 0.066(3) 0.047(3) -0.020(3) -0.007(2) -0.010(2) C32 0.029(2) 0.028(2) 0.060(3) -0.008(2) -0.006(2) -0.0035(18) O2 0.055(2) 0.124(4) 0.0323(19) -0.006(2) 0.0072(17) -0.040(2) C33 0.040(3) 0.094(4) 0.027(2) -0.005(2) -0.005(2) -0.042(3) C34 0.056(3) 0.082(4) 0.035(3) 0.004(3) -0.008(2) -0.045(3) C35 0.048(3) 0.075(4) 0.031(2) -0.015(2) 0.000(2) -0.032(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt C7 2.006(3) . ? Pt C23 2.055(3) . ? Pt C1 2.080(3) . ? Pt N 2.091(3) . ? Pt Ag 2.7206(4) . ? Ag O1 2.438(3) . ? Ag S 2.4453(10) . ? Ag C23 2.463(3) . ? S C29 1.825(4) . ? S C26 1.826(4) . ? F1 C2 1.363(4) . ? F2 C3 1.356(4) . ? F3 C4 1.346(4) . ? F4 C5 1.343(5) . ? F5 C6 1.368(4) . ? F6 C8 1.367(4) . ? F7 C9 1.349(4) . ? F8 C10 1.345(4) . ? F9 C11 1.349(4) . ? F10 C12 1.360(4) . ? N C13 1.332(4) . ? N C25 1.371(4) . ? O1 C30 1.217(5) . ? C1 C6 1.384(5) . ? C1 C2 1.385(5) . ? C2 C3 1.376(5) . ? C3 C4 1.370(6) . ? C4 C5 1.374(6) . ? C5 C6 1.374(5) . ? C7 C8 1.385(5) . ? C7 C12 1.389(5) . ? C8 C9 1.375(5) . ? C9 C10 1.376(5) . ? C10 C11 1.381(5) . ? C11 C12 1.375(5) . ? C13 C14 1.398(5) . ? C14 C15 1.371(5) . ? C15 C16 1.404(5) . ? C16 C25 1.405(5) . ? C16 C17 1.430(5) . ? C17 C18 1.358(5) . ? C18 C19 1.432(5) . ? C19 C20 1.403(5) . ? C19 C24 1.412(5) . ? C20 C21 1.367(5) . ? C21 C22 1.412(5) . ? C22 C23 1.396(5) . ? C23 C24 1.423(5) . ? C24 C25 1.425(5) . ? C26 C27 1.525(7) . ? C27 C28 1.440(8) . ? C28 C29 1.480(7) . ? C30 C31 1.485(6) . ? C30 C32 1.487(6) . ? O2 C33 1.211(6) . ? C33 C34 1.486(8) . ? C33 C35 1.499(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 Pt C23 94.98(13) . . ? C7 Pt C1 87.88(13) . . ? C23 Pt C1 176.37(12) . . ? C7 Pt N 175.61(12) . . ? C23 Pt N 80.64(12) . . ? C1 Pt N 96.48(12) . . ? C7 Pt Ag 87.69(10) . . ? C23 Pt Ag 60.20(9) . . ? C1 Pt Ag 122.28(9) . . ? N Pt Ag 90.41(8) . . ? O1 Ag S 102.00(8) . . ? O1 Ag C23 97.16(11) . . ? S Ag C23 143.10(8) . . ? O1 Ag Pt 110.09(7) . . ? S Ag Pt 144.95(3) . . ? C23 Ag Pt 46.39(8) . . ? C29 S C26 94.0(2) . . ? C29 S Ag 101.80(15) . . ? C26 S Ag 102.46(15) . . ? C13 N C25 118.5(3) . . ? C13 N Pt 128.0(2) . . ? C25 N Pt 113.5(2) . . ? C30 O1 Ag 131.3(3) . . ? C6 C1 C2 112.8(3) . . ? C6 C1 Pt 123.4(3) . . ? C2 C1 Pt 123.8(3) . . ? F1 C2 C3 115.9(3) . . ? F1 C2 C1 119.7(3) . . ? C3 C2 C1 124.4(4) . . ? F2 C3 C4 119.1(3) . . ? F2 C3 C2 121.2(4) . . ? C4 C3 C2 119.6(4) . . ? F3 C4 C3 120.3(4) . . ? F3 C4 C5 120.6(4) . . ? C3 C4 C5 119.1(3) . . ? F4 C5 C4 119.6(3) . . ? F4 C5 C6 121.6(4) . . ? C4 C5 C6 118.8(4) . . ? F5 C6 C5 115.2(3) . . ? F5 C6 C1 119.6(3) . . ? C5 C6 C1 125.2(4) . . ? C8 C7 C12 113.3(3) . . ? C8 C7 Pt 124.4(3) . . ? C12 C7 Pt 122.2(3) . . ? F6 C8 C9 115.7(3) . . ? F6 C8 C7 119.7(3) . . ? C9 C8 C7 124.6(3) . . ? F7 C9 C8 121.1(3) . . ? F7 C9 C10 119.4(3) . . ? C8 C9 C10 119.5(3) . . ? F8 C10 C9 120.8(3) . . ? F8 C10 C11 120.5(3) . . ? C9 C10 C11 118.7(3) . . ? F9 C11 C12 121.2(3) . . ? F9 C11 C10 119.2(3) . . ? C12 C11 C10 119.6(3) . . ? F10 C12 C11 116.0(3) . . ? F10 C12 C7 119.7(3) . . ? C11 C12 C7 124.3(3) . . ? N C13 C14 122.4(3) . . ? C15 C14 C13 119.5(3) . . ? C14 C15 C16 119.7(3) . . ? C15 C16 C25 117.7(3) . . ? C15 C16 C17 124.2(3) . . ? C25 C16 C17 118.1(3) . . ? C18 C17 C16 120.8(3) . . ? C17 C18 C19 121.7(3) . . ? C20 C19 C24 117.4(3) . . ? C20 C19 C18 123.7(3) . . ? C24 C19 C18 118.9(3) . . ? C21 C20 C19 120.5(3) . . ? C20 C21 C22 121.1(3) . . ? C23 C22 C21 121.7(3) . . ? C22 C23 C24 115.4(3) . . ? C22 C23 Pt 132.4(3) . . ? C24 C23 Pt 112.0(2) . . ? C22 C23 Ag 97.1(2) . . ? C24 C23 Ag 106.0(2) . . ? Pt C23 Ag 73.42(11) . . ? C19 C24 C23 123.9(3) . . ? C19 C24 C25 118.8(3) . . ? C23 C24 C25 117.3(3) . . ? N C25 C16 122.2(3) . . ? N C25 C24 116.1(3) . . ? C16 C25 C24 121.6(3) . . ? C27 C26 S 105.0(3) . . ? C28 C27 C26 112.2(4) . . ? C27 C28 C29 108.8(5) . . ? C28 C29 S 105.5(3) . . ? O1 C30 C31 122.0(4) . . ? O1 C30 C32 120.7(4) . . ? C31 C30 C32 117.3(4) . . ? O2 C33 C34 121.2(5) . . ? O2 C33 C35 121.5(5) . . ? C34 C33 C35 117.3(4) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.410 _refine_diff_density_min -0.735 _refine_diff_density_rms 0.094 #=== END data_5 _database_code_depnum_ccdc_archive 'CCDC 847967' #TrackingRef '- structures.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H13 F5 N2 Pt' _chemical_formula_weight 619.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 9.4647(2) _cell_length_b 10.2895(3) _cell_length_c 10.5812(2) _cell_angle_alpha 106.468(2) _cell_angle_beta 96.835(2) _cell_angle_gamma 92.411(2) _cell_volume 978.06(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 13177 _cell_measurement_theta_min 3.6808 _cell_measurement_theta_max 28.7873 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.103 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 588 _exptl_absorpt_coefficient_mu 7.235 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.109 _exptl_absorpt_correction_T_max 0.272 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxfor Diffraction Xcalibur' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean 16.0655 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15035 _diffrn_reflns_av_R_equivalents 0.0177 _diffrn_reflns_av_sigmaI/netI 0.0170 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.98 _diffrn_reflns_theta_max 28.94 _diffrn_orient_matrix_UB_11 -0.0631737864 _diffrn_orient_matrix_UB_12 -0.0440809426 _diffrn_orient_matrix_UB_13 -0.0193644893 _diffrn_orient_matrix_UB_21 -0.0412762820 _diffrn_orient_matrix_UB_22 0.0567812778 _diffrn_orient_matrix_UB_23 0.0066157576 _diffrn_orient_matrix_UB_31 0.0033274564 _diffrn_orient_matrix_UB_32 -0.0036247973 _diffrn_orient_matrix_UB_33 -0.0674030891 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -47.00 5.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -19.8053 45.0000 300.0000 0.0000 0.0000 52 #__ type_ start__ end____ width___ exp.time_ 2 omega -41.00 13.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -19.8053 -77.0000 180.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 3 omega -44.00 7.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -19.8053 -45.0000 330.0000 0.0000 0.0000 51 #__ type_ start__ end____ width___ exp.time_ 4 omega -41.00 13.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -19.8053 -77.0000 300.0000 0.0000 0.0000 54 #__ type_ start__ end____ width___ exp.time_ 5 omega -53.00 2.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -19.8053 77.0000 120.0000 0.0000 0.0000 55 #__ type_ start__ end____ width___ exp.time_ 6 omega -2.00 53.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -19.8053 77.0000 150.0000 0.0000 0.0000 55 #__ type_ start__ end____ width___ exp.time_ 7 omega -5.00 47.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 22.2271 45.0000 240.0000 0.0000 0.0000 52 #__ type_ start__ end____ width___ exp.time_ 8 omega -50.00 5.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 22.2271 -77.0000 180.0000 0.0000 0.0000 55 #__ type_ start__ end____ width___ exp.time_ 9 omega -50.00 5.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 22.2271 -77.0000 60.0000 0.0000 0.0000 55 #__ type_ start__ end____ width___ exp.time_ 10 omega -53.00 24.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - 22.2271 0.0000 240.0000 0.0000 0.0000 77 #__ type_ start__ end____ width___ exp.time_ 11 omega -95.00 55.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -19.8053 0.0000 330.0000 0.0000 0.0000 150 #__ type_ start__ end____ width___ exp.time_ 12 omega -95.00 20.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ omega'___ theta'___ frames - -19.8053 0.0000 0.0000 0.0000 0.0000 115 ; _reflns_number_total 4516 _reflns_number_gt 4288 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.5872P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4516 _refine_ls_number_parameters 289 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0159 _refine_ls_R_factor_gt 0.0145 _refine_ls_wR_factor_ref 0.0346 _refine_ls_wR_factor_gt 0.0344 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.004 _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 Pt Pt 0.629027(8) 0.099369(8) 0.734088(8) 0.01097(3) Uani 1 1 d . . . F1 F 0.54414(15) 0.28778(16) 0.54511(15) 0.0287(3) Uani 1 1 d . . . F2 F 0.67368(18) 0.51613(17) 0.52423(17) 0.0346(4) Uani 1 1 d . . . F3 F 0.92074(17) 0.62862(15) 0.68374(17) 0.0327(4) Uani 1 1 d . . . F4 F 1.03873(15) 0.50741(15) 0.86302(15) 0.0257(3) Uani 1 1 d . . . F5 F 0.91269(14) 0.27861(14) 0.88584(14) 0.0215(3) Uani 1 1 d . . . N1 N 0.52482(19) -0.06747(19) 0.76876(18) 0.0129(4) Uani 1 1 d . . . N2 N 0.77744(19) -0.01934(19) 0.62734(19) 0.0136(4) Uani 1 1 d . . . C1 C 0.7225(2) 0.2702(2) 0.7152(2) 0.0140(4) Uani 1 1 d . . . C2 C 0.6683(2) 0.3373(2) 0.6250(2) 0.0178(5) Uani 1 1 d . . . C3 C 0.7321(3) 0.4551(3) 0.6125(3) 0.0214(5) Uani 1 1 d . . . C4 C 0.8580(3) 0.5130(2) 0.6929(3) 0.0208(5) Uani 1 1 d . . . C5 C 0.9166(2) 0.4513(2) 0.7843(2) 0.0174(5) Uani 1 1 d . . . C6 C 0.8485(2) 0.3338(2) 0.7935(2) 0.0150(4) Uani 1 1 d . . . C7 C 0.5558(2) -0.1967(2) 0.7367(2) 0.0166(4) Uani 1 1 d . . . H7 H 0.6354 -0.2213 0.6908 0.020 Uiso 1 1 calc R . . C8 C 0.4754(3) -0.2978(2) 0.7682(2) 0.0195(5) Uani 1 1 d . . . H8 H 0.5001 -0.3892 0.7431 0.023 Uiso 1 1 calc R . . C9 C 0.3606(2) -0.2638(2) 0.8358(2) 0.0192(5) Uani 1 1 d . . . H9 H 0.3051 -0.3316 0.8573 0.023 Uiso 1 1 calc R . . C10 C 0.3262(2) -0.1277(2) 0.8728(2) 0.0151(4) Uani 1 1 d . . . C11 C 0.2106(2) -0.0799(3) 0.9456(2) 0.0182(5) Uani 1 1 d . . . H11 H 0.1519 -0.1422 0.9717 0.022 Uiso 1 1 calc R . . C12 C 0.1844(2) 0.0536(3) 0.9777(2) 0.0180(5) Uani 1 1 d . . . H12 H 0.1071 0.0826 1.0256 0.022 Uiso 1 1 calc R . . C13 C 0.2701(2) 0.1519(2) 0.9413(2) 0.0147(4) Uani 1 1 d . . . C14 C 0.2462(2) 0.2909(2) 0.9731(2) 0.0175(5) Uani 1 1 d . . . H14 H 0.1696 0.3242 1.0203 0.021 Uiso 1 1 calc R . . C15 C 0.3351(2) 0.3784(2) 0.9350(2) 0.0178(5) Uani 1 1 d . . . H15 H 0.3182 0.4720 0.9560 0.021 Uiso 1 1 calc R . . C16 C 0.4502(2) 0.3327(2) 0.8660(2) 0.0156(4) Uani 1 1 d . . . H16 H 0.5095 0.3962 0.8422 0.019 Uiso 1 1 calc R . . C17 C 0.4791(2) 0.1966(2) 0.8317(2) 0.0128(4) Uani 1 1 d . . . C18 C 0.3856(2) 0.1081(2) 0.8706(2) 0.0122(4) Uani 1 1 d . . . C19 C 0.4116(2) -0.0326(2) 0.8370(2) 0.0130(4) Uani 1 1 d . . . C20 C 0.9100(2) -0.0266(2) 0.6852(2) 0.0153(4) Uani 1 1 d . . . H20 H 0.9384 0.0268 0.7746 0.018 Uiso 1 1 calc R . . C21 C 1.0067(2) -0.1083(2) 0.6201(2) 0.0173(5) Uani 1 1 d . . . H21 H 1.0996 -0.1109 0.6641 0.021 Uiso 1 1 calc R . . C22 C 0.9659(3) -0.1864(2) 0.4896(2) 0.0192(5) Uani 1 1 d . . . H22 H 1.0300 -0.2443 0.4428 0.023 Uiso 1 1 calc R . . C23 C 0.8303(3) -0.1786(2) 0.4285(2) 0.0201(5) Uani 1 1 d . . . H23 H 0.8001 -0.2303 0.3388 0.024 Uiso 1 1 calc R . . C24 C 0.7388(2) -0.0939(2) 0.5004(2) 0.0169(4) Uani 1 1 d . . . H24 H 0.6457 -0.0886 0.4582 0.020 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.01040(4) 0.01113(5) 0.01155(5) 0.00363(3) 0.00171(3) -0.00004(3) F1 0.0255(7) 0.0325(9) 0.0296(9) 0.0190(7) -0.0111(6) -0.0071(6) F2 0.0418(9) 0.0309(9) 0.0379(10) 0.0253(8) -0.0042(7) -0.0008(7) F3 0.0417(9) 0.0189(8) 0.0414(10) 0.0169(7) 0.0054(7) -0.0084(7) F4 0.0224(7) 0.0215(8) 0.0297(8) 0.0058(6) -0.0026(6) -0.0097(6) F5 0.0206(7) 0.0210(7) 0.0231(8) 0.0113(6) -0.0056(6) -0.0047(5) N1 0.0129(8) 0.0134(9) 0.0117(9) 0.0038(7) -0.0012(7) 0.0000(7) N2 0.0129(8) 0.0140(9) 0.0148(10) 0.0053(8) 0.0037(7) -0.0003(7) C1 0.0152(10) 0.0120(10) 0.0149(11) 0.0027(9) 0.0058(8) 0.0008(8) C2 0.0183(10) 0.0191(11) 0.0165(12) 0.0065(10) 0.0012(9) 0.0008(9) C3 0.0271(12) 0.0210(12) 0.0201(13) 0.0120(10) 0.0038(10) 0.0042(10) C4 0.0257(12) 0.0131(11) 0.0254(13) 0.0063(10) 0.0097(10) -0.0017(9) C5 0.0175(10) 0.0138(11) 0.0188(12) 0.0012(9) 0.0036(9) -0.0022(9) C6 0.0168(10) 0.0148(11) 0.0142(11) 0.0048(9) 0.0032(8) 0.0020(8) C7 0.0176(10) 0.0160(11) 0.0164(12) 0.0052(9) 0.0014(9) 0.0029(8) C8 0.0228(11) 0.0141(11) 0.0217(13) 0.0064(10) 0.0012(9) 0.0015(9) C9 0.0206(11) 0.0185(12) 0.0200(12) 0.0105(10) -0.0006(9) -0.0036(9) C10 0.0147(10) 0.0175(11) 0.0133(11) 0.0072(9) -0.0022(8) -0.0028(8) C11 0.0137(10) 0.0255(13) 0.0173(12) 0.0102(10) 0.0012(9) -0.0035(9) C12 0.0137(10) 0.0273(13) 0.0129(11) 0.0059(10) 0.0019(8) 0.0000(9) C13 0.0122(9) 0.0205(12) 0.0110(11) 0.0042(9) 0.0007(8) 0.0008(8) C14 0.0138(10) 0.0223(12) 0.0145(12) 0.0023(10) 0.0012(8) 0.0038(9) C15 0.0188(11) 0.0155(11) 0.0163(12) 0.0016(9) -0.0014(9) 0.0039(9) C16 0.0153(10) 0.0147(11) 0.0162(12) 0.0049(9) -0.0006(8) 0.0001(8) C17 0.0112(9) 0.0151(11) 0.0104(11) 0.0021(9) -0.0004(8) -0.0006(8) C18 0.0114(9) 0.0152(11) 0.0093(10) 0.0033(8) -0.0001(8) 0.0006(8) C19 0.0113(9) 0.0175(11) 0.0097(10) 0.0050(9) -0.0023(8) -0.0010(8) C20 0.0162(10) 0.0163(11) 0.0135(11) 0.0046(9) 0.0017(8) 0.0006(8) C21 0.0159(10) 0.0186(11) 0.0192(12) 0.0081(10) 0.0031(9) 0.0029(9) C22 0.0238(11) 0.0164(11) 0.0203(13) 0.0067(10) 0.0095(10) 0.0047(9) C23 0.0238(11) 0.0192(12) 0.0151(12) 0.0013(10) 0.0042(9) 0.0000(9) C24 0.0166(10) 0.0182(11) 0.0150(12) 0.0043(9) 0.0014(9) -0.0015(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt C17 1.990(2) . ? Pt C1 2.006(2) . ? Pt N1 2.0868(19) . ? Pt N2 2.1167(18) . ? F1 C2 1.351(3) . ? F2 C3 1.346(3) . ? F3 C4 1.340(3) . ? F4 C5 1.344(3) . ? F5 C6 1.359(3) . ? N1 C7 1.330(3) . ? N1 C19 1.367(3) . ? N2 C24 1.343(3) . ? N2 C20 1.343(3) . ? C1 C6 1.388(3) . ? C1 C2 1.392(3) . ? C2 C3 1.378(3) . ? C3 C4 1.382(4) . ? C4 C5 1.377(3) . ? C5 C6 1.380(3) . ? C7 C8 1.401(3) . ? C7 H7 0.9500 . ? C8 C9 1.374(3) . ? C8 H8 0.9500 . ? C9 C10 1.407(3) . ? C9 H9 0.9500 . ? C10 C19 1.404(3) . ? C10 C11 1.437(3) . ? C11 C12 1.359(3) . ? C11 H11 0.9500 . ? C12 C13 1.433(3) . ? C12 H12 0.9500 . ? C13 C14 1.408(3) . ? C13 C18 1.416(3) . ? C14 C15 1.379(3) . ? C14 H14 0.9500 . ? C15 C16 1.407(3) . ? C15 H15 0.9500 . ? C16 C17 1.391(3) . ? C16 H16 0.9500 . ? C17 C18 1.419(3) . ? C18 C19 1.429(3) . ? C20 C21 1.380(3) . ? C20 H20 0.9500 . ? C21 C22 1.386(3) . ? C21 H21 0.9500 . ? C22 C23 1.383(3) . ? C22 H22 0.9500 . ? C23 C24 1.389(3) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? 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 C17 Pt C1 93.37(9) . . ? C17 Pt N1 81.96(8) . . ? C1 Pt N1 174.84(8) . . ? C17 Pt N2 175.18(8) . . ? C1 Pt N2 91.24(8) . . ? N1 Pt N2 93.49(7) . . ? C7 N1 C19 118.28(19) . . ? C7 N1 Pt 129.24(15) . . ? C19 N1 Pt 112.46(14) . . ? C24 N2 C20 118.19(19) . . ? C24 N2 Pt 120.27(14) . . ? C20 N2 Pt 121.50(15) . . ? C6 C1 C2 113.5(2) . . ? C6 C1 Pt 122.37(17) . . ? C2 C1 Pt 124.13(17) . . ? F1 C2 C3 116.5(2) . . ? F1 C2 C1 119.4(2) . . ? C3 C2 C1 124.1(2) . . ? F2 C3 C2 121.4(2) . . ? F2 C3 C4 119.0(2) . . ? C2 C3 C4 119.6(2) . . ? F3 C4 C5 120.5(2) . . ? F3 C4 C3 120.6(2) . . ? C5 C4 C3 118.9(2) . . ? F4 C5 C4 119.1(2) . . ? F4 C5 C6 121.5(2) . . ? C4 C5 C6 119.4(2) . . ? F5 C6 C5 116.0(2) . . ? F5 C6 C1 119.5(2) . . ? C5 C6 C1 124.5(2) . . ? N1 C7 C8 122.5(2) . . ? N1 C7 H7 118.8 . . ? C8 C7 H7 118.8 . . ? C9 C8 C7 119.6(2) . . ? C9 C8 H8 120.2 . . ? C7 C8 H8 120.2 . . ? C8 C9 C10 119.4(2) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? C19 C10 C9 117.6(2) . . ? C19 C10 C11 118.1(2) . . ? C9 C10 C11 124.3(2) . . ? C12 C11 C10 120.7(2) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C11 C12 C13 121.9(2) . . ? C11 C12 H12 119.0 . . ? C13 C12 H12 119.0 . . ? C14 C13 C18 117.8(2) . . ? C14 C13 C12 123.5(2) . . ? C18 C13 C12 118.7(2) . . ? C15 C14 C13 119.4(2) . . ? C15 C14 H14 120.3 . . ? C13 C14 H14 120.3 . . ? C14 C15 C16 121.7(2) . . ? C14 C15 H15 119.1 . . ? C16 C15 H15 119.1 . . ? C17 C16 C15 121.6(2) . . ? C17 C16 H16 119.2 . . ? C15 C16 H16 119.2 . . ? C16 C17 C18 115.80(19) . . ? C16 C17 Pt 131.70(17) . . ? C18 C17 Pt 112.49(15) . . ? C13 C18 C17 123.6(2) . . ? C13 C18 C19 118.8(2) . . ? C17 C18 C19 117.55(19) . . ? N1 C19 C10 122.7(2) . . ? N1 C19 C18 115.54(19) . . ? C10 C19 C18 121.8(2) . . ? N2 C20 C21 122.8(2) . . ? N2 C20 H20 118.6 . . ? C21 C20 H20 118.6 . . ? C20 C21 C22 118.9(2) . . ? C20 C21 H21 120.6 . . ? C22 C21 H21 120.6 . . ? C23 C22 C21 118.8(2) . . ? C23 C22 H22 120.6 . . ? C21 C22 H22 120.6 . . ? C22 C23 C24 119.0(2) . . ? C22 C23 H23 120.5 . . ? C24 C23 H23 120.5 . . ? N2 C24 C23 122.3(2) . . ? N2 C24 H24 118.9 . . ? C23 C24 H24 118.9 . . ? _diffrn_measured_fraction_theta_max 0.874 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.785 _refine_diff_density_min -0.643 _refine_diff_density_rms 0.091 #=== END