# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_section_title ;Platinum(II) Complexes with Polydentate N-Heterocyclic Carbenes: Synthesis, Structural Characterization and Hydrosilylation Catalysis ; _publ_contact_author_name 'Prof. Wanzhi Chen' _publ_contact_author_email CHENWZZ@ZJU.EDU.CN loop_ _publ_author_name 'Wanzhi Chen' 'Shaojin Gu' 'Chunxin Lu' 'Huayu Qiu' # Attachment 'CIFs.cif' data_090331c _database_code_depnum_ccdc_archive 'CCDC 755668' #TrackingRef 'CIFs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H39 Cl2 F12 N18 P2 Pt2' _chemical_formula_weight 1474.87 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' F F 0.0171 0.0103 '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' Pt Pt -1.7033 8.3905 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P2(1)2(1)2(1) ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.9251(8) _cell_length_b 21.38(2) _cell_length_c 33.695(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4988(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 5976 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 21.998 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.964 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2836 _exptl_absorpt_coefficient_mu 5.869 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3720 _exptl_absorpt_correction_T_max 0.4353 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26228 _diffrn_reflns_av_R_equivalents 0.0689 _diffrn_reflns_av_sigmaI/netI 0.0841 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 25.02 _reflns_number_total 8807 _reflns_number_gt 7085 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0593P)^2^+61.4128P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.024(19) _refine_ls_number_reflns 8807 _refine_ls_number_parameters 656 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0945 _refine_ls_R_factor_gt 0.0731 _refine_ls_wR_factor_ref 0.1710 _refine_ls_wR_factor_gt 0.1625 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.109 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt -0.06314(11) 0.37842(3) 0.88507(2) 0.0427(2) Uani 1 1 d . . . Pt2 Pt 0.59246(11) 0.89149(3) 0.91890(2) 0.0424(2) Uani 1 1 d . . . Cl1 Cl -0.2939(8) 0.3667(3) 0.93494(15) 0.0636(15) Uani 1 1 d . . . Cl2 Cl 0.8120(8) 0.8830(3) 0.97104(16) 0.0636(14) Uani 1 1 d . . . F1 F 0.548(4) 0.6666(10) 0.7920(6) 0.140(8) Uani 1 1 d . . . F2 F 0.341(3) 0.6186(11) 0.8670(6) 0.144(8) Uani 1 1 d . . . F3 F 0.260(4) 0.6688(12) 0.8145(7) 0.157(9) Uani 1 1 d . . . F4 F 0.433(4) 0.5806(8) 0.8071(5) 0.125(6) Uani 1 1 d . . . F5 F 0.634(3) 0.6199(11) 0.8460(6) 0.143(8) Uani 1 1 d . . . F6 F 0.451(3) 0.7043(8) 0.8549(5) 0.117(6) Uani 1 1 d . . . F7 F 0.042(4) 0.1824(9) 0.8235(6) 0.139(8) Uani 1 1 d . . . F8 F 0.074(4) 0.1135(11) 0.9025(6) 0.158(8) Uani 1 1 d . . . F9 F -0.002(4) 0.2036(10) 0.8807(7) 0.146(8) Uani 1 1 d . . . F10 F -0.119(4) 0.1215(15) 0.8537(8) 0.189(11) Uani 1 1 d . . . F11 F 0.166(4) 0.0894(12) 0.8406(7) 0.164(10) Uani 1 1 d . . . F12 F 0.281(4) 0.1644(14) 0.8734(9) 0.176(10) Uani 1 1 d . . . N1 N 0.041(3) 0.3537(8) 0.8077(5) 0.064(5) Uani 1 1 d . . . N2 N 0.280(3) 0.4088(9) 0.8292(5) 0.061(5) Uani 1 1 d . . . N3 N -0.203(3) 0.3208(9) 0.8454(6) 0.067(6) Uani 1 1 d . . . N4 N -0.175(4) 0.2865(10) 0.7773(6) 0.075(6) Uani 1 1 d . . . N5 N 0.187(3) 0.4276(10) 0.9516(5) 0.059(5) Uani 1 1 d . . . N6 N 0.057(3) 0.5020(7) 0.9158(5) 0.052(4) Uani 1 1 d . . . N7 N 0.232(3) 0.3217(10) 0.9421(6) 0.065(5) Uani 1 1 d . . . N8 N 0.283(3) 0.3712(10) 1.0042(5) 0.064(5) Uani 1 1 d . . . N9 N 0.497(3) 0.8571(8) 0.8404(5) 0.055(5) Uani 1 1 d . . . N10 N 0.265(3) 0.9164(9) 0.8583(5) 0.061(5) Uani 1 1 d . . . N11 N 0.741(3) 0.8306(7) 0.8813(5) 0.053(4) Uani 1 1 d . . . N12 N 0.756(3) 0.7966(9) 0.8150(6) 0.063(5) Uani 1 1 d . . . N13 N 0.333(3) 0.9462(8) 0.9815(5) 0.051(4) Uani 1 1 d . . . N14 N 0.463(2) 1.0166(7) 0.9456(5) 0.047(4) Uani 1 1 d . . . N15 N 0.283(3) 0.8375(8) 0.9747(6) 0.058(5) Uani 1 1 d . . . N16 N 0.214(3) 0.8935(10) 1.0354(6) 0.068(5) Uani 1 1 d . . . N17 N 0.774(4) 0.4593(14) 0.7761(9) 0.101(8) Uani 1 1 d . . . N18 N 0.767(4) -0.0387(16) 0.8058(9) 0.110(10) Uani 1 1 d . . . P1 P 0.4374(11) 0.6426(3) 0.8313(2) 0.0686(17) Uani 1 1 d . . . P2 P 0.0713(14) 0.1486(3) 0.8612(2) 0.083(2) Uani 1 1 d . . . C1 C 0.110(3) 0.3852(10) 0.8389(5) 0.054(5) Uani 1 1 d . . . C2 C 0.186(4) 0.3579(11) 0.7761(7) 0.066(7) Uani 1 1 d . . . H2A H 0.2410 0.3170 0.7706 0.079 Uiso 1 1 calc R . . H2B H 0.1299 0.3743 0.7519 0.079 Uiso 1 1 calc R . . C3 C 0.322(4) 0.3968(11) 0.7901(6) 0.059(6) Uani 1 1 d . . . H3 H 0.4266 0.4127 0.7759 0.071 Uiso 1 1 calc R . . C4 C -0.117(4) 0.3189(11) 0.8092(7) 0.066(7) Uani 1 1 d . . . C5 C -0.348(4) 0.2565(12) 0.7832(8) 0.077(8) Uani 1 1 d . . . H5 H -0.4071 0.2378 0.7615 0.093 Uiso 1 1 calc R . . C6 C -0.433(5) 0.2527(11) 0.8179(8) 0.081(8) Uani 1 1 d . . . H6 H -0.5407 0.2270 0.8211 0.097 Uiso 1 1 calc R . . C7 C -0.363(4) 0.2873(12) 0.8499(8) 0.077(8) Uani 1 1 d . . . H7 H -0.4273 0.2869 0.8742 0.093 Uiso 1 1 calc R . . C8 C 0.405(4) 0.4478(11) 0.8543(7) 0.079(7) Uani 1 1 d . . . H8A H 0.5351 0.4456 0.8447 0.119 Uiso 1 1 calc R . . H8B H 0.4001 0.4328 0.8812 0.119 Uiso 1 1 calc R . . H8C H 0.3608 0.4903 0.8535 0.119 Uiso 1 1 calc R . . C9 C 0.070(3) 0.4399(9) 0.9183(6) 0.053(5) Uani 1 1 d . . . C10 C 0.162(3) 0.5300(12) 0.9456(7) 0.062(6) Uani 1 1 d . . . H10 H 0.1760 0.5727 0.9498 0.074 Uiso 1 1 calc R . . C11 C 0.237(3) 0.4857(11) 0.9667(7) 0.058(6) Uani 1 1 d . . . H11 H 0.3142 0.4920 0.9889 0.070 Uiso 1 1 calc R . . C12 C 0.236(3) 0.3718(12) 0.9669(6) 0.059(6) Uani 1 1 d . . . C13 C 0.329(4) 0.3134(12) 1.0168(7) 0.069(7) Uani 1 1 d . . . H13 H 0.3676 0.3100 1.0431 0.083 Uiso 1 1 calc R . . C14 C 0.326(4) 0.2586(14) 0.9949(8) 0.071(7) Uani 1 1 d . . . H14 H 0.3548 0.2198 1.0060 0.085 Uiso 1 1 calc R . . C15 C 0.278(4) 0.2654(14) 0.9563(8) 0.074(7) Uani 1 1 d . . . H15 H 0.2768 0.2308 0.9396 0.088 Uiso 1 1 calc R . . C16 C -0.062(4) 0.5334(10) 0.8871(6) 0.066(6) Uani 1 1 d . . . H16A H -0.1128 0.5033 0.8686 0.099 Uiso 1 1 calc R . . H16B H 0.0136 0.5638 0.8730 0.099 Uiso 1 1 calc R . . H16C H -0.1668 0.5540 0.9004 0.099 Uiso 1 1 calc R . . C17 C 0.421(3) 0.8935(9) 0.8710(5) 0.050(5) Uani 1 1 d . . . C18 C 0.377(4) 0.8602(10) 0.8089(6) 0.060(6) Uani 1 1 d . . . H18 H 0.3930 0.8402 0.7846 0.072 Uiso 1 1 calc R . . C19 C 0.238(4) 0.8956(11) 0.8188(6) 0.064(6) Uani 1 1 d . . . H19 H 0.1338 0.9061 0.8026 0.076 Uiso 1 1 calc R . . C20 C 0.680(4) 0.8264(10) 0.8465(7) 0.061(6) Uani 1 1 d . . . C21 C 0.901(5) 0.7677(11) 0.8233(7) 0.070(7) Uani 1 1 d . . . H21 H 0.9551 0.7437 0.8031 0.084 Uiso 1 1 calc R . . C22 C 1.000(4) 0.7664(10) 0.8612(7) 0.064(7) Uani 1 1 d . . . H22 H 1.1138 0.7448 0.8661 0.077 Uiso 1 1 calc R . . C23 C 0.902(3) 0.8013(8) 0.8889(7) 0.057(5) Uani 1 1 d . . . H23 H 0.9527 0.8042 0.9144 0.068 Uiso 1 1 calc R . . C24 C 0.121(3) 0.9542(11) 0.8821(7) 0.069(6) Uani 1 1 d . . . H24A H 0.1381 0.9456 0.9098 0.103 Uiso 1 1 calc R . . H24B H -0.0075 0.9429 0.8742 0.103 Uiso 1 1 calc R . . H24C H 0.1416 0.9979 0.8772 0.103 Uiso 1 1 calc R . . C25 C 0.447(3) 0.9547(9) 0.9499(6) 0.048(5) Uani 1 1 d . . . C26 C 0.359(3) 1.0487(11) 0.9735(6) 0.055(6) Uani 1 1 d . . . H26 H 0.3495 1.0919 0.9760 0.066 Uiso 1 1 calc R . . C27 C 0.272(3) 1.0054(10) 0.9964(7) 0.055(6) Uani 1 1 d . . . H27 H 0.1895 1.0126 1.0176 0.066 Uiso 1 1 calc R . . C28 C 0.277(3) 0.8919(11) 0.9966(6) 0.053(5) Uani 1 1 d . . . C29 C 0.171(4) 0.8375(12) 1.0539(8) 0.072(7) Uani 1 1 d . . . H29 H 0.1419 0.8369 1.0809 0.086 Uiso 1 1 calc R . . C30 C 0.170(4) 0.7824(12) 1.0324(8) 0.071(7) Uani 1 1 d . . . H30 H 0.1228 0.7458 1.0438 0.085 Uiso 1 1 calc R . . C31 C 0.238(4) 0.7820(12) 0.9940(8) 0.065(6) Uani 1 1 d . . . H31 H 0.2542 0.7441 0.9808 0.078 Uiso 1 1 calc R . . C32 C 0.583(4) 1.0493(9) 0.9159(7) 0.062(5) Uani 1 1 d . . . H32A H 0.6823 1.0216 0.9066 0.093 Uiso 1 1 calc R . . H32B H 0.6409 1.0855 0.9278 0.093 Uiso 1 1 calc R . . H32C H 0.5034 1.0620 0.8940 0.093 Uiso 1 1 calc R . . C33 C 0.846(5) 0.5073(19) 0.7711(10) 0.099(11) Uani 1 1 d . . . C34 C 0.945(6) 0.5655(17) 0.7666(10) 0.123(12) Uani 1 1 d . . . H34A H 1.0774 0.5577 0.7596 0.184 Uiso 1 1 calc R . . H34B H 0.9402 0.5883 0.7911 0.184 Uiso 1 1 calc R . . H34C H 0.8844 0.5896 0.7460 0.184 Uiso 1 1 calc R . . C35 C 0.677(5) 0.002(2) 0.8016(9) 0.094(11) Uani 1 1 d . . . C36 C 0.583(6) 0.0632(17) 0.7924(9) 0.124(13) Uani 1 1 d . . . H36A H 0.6627 0.0967 0.8019 0.186 Uiso 1 1 calc R . . H36B H 0.4592 0.0651 0.8052 0.186 Uiso 1 1 calc R . . H36C H 0.5661 0.0671 0.7643 0.186 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0443(4) 0.0475(4) 0.0365(4) 0.0011(3) -0.0032(4) -0.0030(4) Pt2 0.0433(4) 0.0445(4) 0.0395(4) -0.0022(3) 0.0017(4) 0.0043(4) Cl1 0.056(3) 0.087(4) 0.048(3) 0.001(3) 0.010(3) -0.007(3) Cl2 0.055(3) 0.081(4) 0.055(3) -0.012(3) -0.014(2) 0.018(3) F1 0.17(2) 0.141(16) 0.111(14) 0.029(12) 0.033(15) 0.008(17) F2 0.18(2) 0.138(17) 0.119(14) -0.011(13) 0.036(14) -0.044(16) F3 0.15(2) 0.17(2) 0.152(19) -0.021(18) -0.021(18) 0.048(18) F4 0.155(18) 0.114(13) 0.107(13) -0.027(10) 0.029(15) 0.007(15) F5 0.129(16) 0.18(2) 0.121(14) -0.019(15) -0.028(13) 0.064(16) F6 0.138(16) 0.102(12) 0.110(13) -0.028(10) 0.006(13) -0.014(13) F7 0.16(2) 0.147(16) 0.108(14) 0.029(12) -0.009(15) 0.018(16) F8 0.17(2) 0.175(19) 0.127(15) 0.015(14) -0.009(15) 0.06(2) F9 0.18(2) 0.123(15) 0.137(16) -0.014(13) -0.013(16) 0.040(14) F10 0.17(2) 0.22(3) 0.17(2) 0.01(2) -0.01(2) -0.03(3) F11 0.18(2) 0.18(2) 0.138(18) -0.017(16) 0.029(17) 0.048(19) F12 0.15(2) 0.19(3) 0.19(2) 0.02(2) -0.02(2) 0.00(2) N1 0.081(15) 0.063(11) 0.047(10) 0.007(9) -0.013(11) -0.005(11) N2 0.078(14) 0.061(12) 0.045(10) 0.020(9) 0.000(10) 0.004(10) N3 0.087(16) 0.067(13) 0.047(12) 0.005(9) -0.018(11) 0.006(12) N4 0.093(18) 0.079(14) 0.054(12) 0.003(11) -0.016(12) -0.004(13) N5 0.056(12) 0.080(14) 0.041(10) -0.001(10) 0.001(9) -0.009(10) N6 0.057(11) 0.058(9) 0.041(9) -0.002(8) 0.003(10) -0.012(9) N7 0.064(13) 0.077(14) 0.054(12) 0.007(11) 0.000(10) -0.005(11) N8 0.064(12) 0.085(14) 0.045(11) -0.003(10) -0.002(9) 0.005(11) N9 0.073(13) 0.047(10) 0.046(10) -0.010(8) 0.007(9) -0.006(9) N10 0.069(14) 0.063(12) 0.049(11) -0.011(9) -0.002(10) -0.003(10) N11 0.065(12) 0.047(9) 0.049(11) -0.005(8) 0.007(10) 0.002(9) N12 0.077(15) 0.058(12) 0.054(12) -0.005(9) 0.014(11) 0.003(11) N13 0.041(10) 0.053(11) 0.058(11) -0.008(9) 0.001(9) 0.006(8) N14 0.045(10) 0.044(9) 0.051(10) -0.002(7) -0.002(8) 0.010(8) N15 0.051(12) 0.052(11) 0.071(13) -0.005(9) 0.001(10) -0.003(9) N16 0.064(12) 0.076(13) 0.065(12) 0.001(11) -0.002(10) 0.000(11) N17 0.085(19) 0.11(2) 0.11(2) -0.009(18) 0.012(17) 0.021(17) N18 0.08(2) 0.16(3) 0.09(2) 0.00(2) -0.026(17) 0.01(2) P1 0.059(4) 0.068(4) 0.079(4) 0.011(3) 0.005(4) 0.008(4) P2 0.081(5) 0.075(4) 0.092(5) 0.007(4) 0.009(5) -0.004(5) C1 0.071(15) 0.052(11) 0.039(10) 0.004(9) -0.010(10) -0.002(13) C2 0.086(18) 0.064(15) 0.048(13) 0.003(11) -0.004(13) 0.009(13) C3 0.075(15) 0.059(14) 0.043(12) 0.009(10) 0.007(11) 0.010(12) C4 0.09(2) 0.065(14) 0.044(13) 0.007(11) -0.018(14) -0.001(14) C5 0.10(2) 0.076(17) 0.059(16) 0.005(13) -0.025(15) -0.008(15) C6 0.09(2) 0.080(16) 0.068(17) 0.004(13) -0.025(18) -0.006(18) C7 0.09(2) 0.081(17) 0.061(15) 0.002(13) -0.020(15) -0.006(16) C8 0.087(19) 0.073(15) 0.077(16) -0.003(13) 0.008(17) -0.009(16) C9 0.056(13) 0.066(12) 0.036(10) 0.001(9) -0.003(12) -0.003(11) C10 0.064(16) 0.071(15) 0.050(13) -0.008(12) 0.006(12) -0.022(12) C11 0.055(15) 0.074(16) 0.046(13) -0.006(12) -0.001(11) -0.013(12) C12 0.055(14) 0.078(16) 0.044(12) -0.003(12) 0.005(11) -0.010(13) C13 0.067(17) 0.089(19) 0.052(14) 0.000(13) -0.006(12) 0.005(14) C14 0.058(15) 0.087(18) 0.067(17) 0.005(14) -0.005(13) 0.004(13) C15 0.065(17) 0.091(19) 0.065(17) 0.005(14) -0.002(14) 0.002(15) C16 0.086(17) 0.064(12) 0.049(12) -0.004(10) 0.016(15) -0.015(14) C17 0.057(13) 0.052(11) 0.042(10) -0.003(8) 0.008(10) -0.007(13) C18 0.075(18) 0.059(13) 0.045(12) -0.005(10) -0.005(12) -0.012(13) C19 0.074(17) 0.069(15) 0.049(13) 0.006(12) -0.003(12) -0.013(14) C20 0.075(17) 0.055(14) 0.053(15) -0.006(11) 0.010(13) 0.000(12) C21 0.083(19) 0.064(14) 0.063(16) -0.006(11) 0.018(16) 0.003(16) C22 0.076(17) 0.060(13) 0.055(14) -0.002(11) 0.020(12) 0.015(11) C23 0.061(14) 0.049(10) 0.060(13) 0.000(10) 0.012(13) 0.016(11) C24 0.061(15) 0.081(15) 0.065(14) 0.015(13) -0.018(13) 0.019(12) C25 0.047(13) 0.051(11) 0.047(11) -0.009(9) 0.000(11) 0.001(10) C26 0.049(14) 0.061(13) 0.055(13) -0.012(11) -0.002(11) 0.016(11) C27 0.051(13) 0.054(13) 0.061(14) -0.011(11) 0.002(12) 0.014(11) C28 0.043(11) 0.062(14) 0.055(13) -0.003(11) 0.005(10) 0.014(11) C29 0.062(16) 0.078(17) 0.076(17) -0.001(15) 0.003(13) -0.003(13) C30 0.061(16) 0.073(17) 0.077(18) 0.010(14) -0.007(14) -0.007(13) C31 0.055(15) 0.067(15) 0.073(17) 0.001(13) 0.002(13) 0.001(12) C32 0.067(14) 0.053(11) 0.066(13) -0.004(10) 0.010(15) 0.005(12) C33 0.10(3) 0.10(2) 0.10(3) -0.02(2) -0.02(2) 0.01(2) C34 0.11(3) 0.13(3) 0.13(3) 0.00(2) 0.00(3) 0.03(3) C35 0.07(2) 0.15(3) 0.057(17) 0.00(2) -0.015(16) 0.01(2) C36 0.11(3) 0.17(3) 0.10(2) -0.01(2) -0.01(2) 0.06(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C9 1.96(2) . ? Pt1 C1 1.97(2) . ? Pt1 N3 2.06(2) . ? Pt1 Cl1 2.333(5) . ? Pt2 C25 1.981(19) . ? Pt2 C17 2.00(2) . ? Pt2 N11 2.086(17) . ? Pt2 Cl2 2.331(5) . ? F1 P1 1.61(2) . ? F2 P1 1.47(2) . ? F3 P1 1.47(2) . ? F4 P1 1.556(17) . ? F5 P1 1.526(19) . ? F6 P1 1.545(17) . ? F7 P2 1.475(19) . ? F8 P2 1.58(2) . ? F9 P2 1.44(2) . ? F10 P2 1.46(3) . ? F11 P2 1.59(2) . ? F12 P2 1.54(3) . ? N1 C4 1.32(3) . ? N1 C1 1.34(3) . ? N1 C2 1.47(3) . ? N2 C1 1.32(3) . ? N2 C3 1.38(3) . ? N2 C8 1.47(3) . ? N3 C7 1.33(3) . ? N3 C4 1.36(3) . ? N4 C4 1.34(3) . ? N4 C5 1.37(3) . ? N5 C12 1.34(3) . ? N5 C11 1.38(3) . ? N5 C9 1.41(3) . ? N6 C9 1.33(2) . ? N6 C10 1.38(3) . ? N6 C16 1.44(3) . ? N7 C15 1.33(3) . ? N7 C12 1.36(3) . ? N8 C12 1.30(3) . ? N8 C13 1.34(3) . ? N9 C18 1.35(3) . ? N9 C17 1.39(2) . ? N9 C20 1.44(3) . ? N10 C17 1.26(3) . ? N10 C19 1.42(3) . ? N10 C24 1.51(3) . ? N11 C20 1.25(3) . ? N11 C23 1.30(3) . ? N12 C21 1.22(3) . ? N12 C20 1.35(3) . ? N13 C28 1.32(3) . ? N13 C25 1.34(3) . ? N13 C27 1.42(3) . ? N14 C25 1.34(2) . ? N14 C26 1.37(2) . ? N14 C32 1.48(3) . ? N15 C28 1.38(3) . ? N15 C31 1.39(3) . ? N16 C28 1.38(3) . ? N16 C29 1.38(3) . ? N17 C33 1.15(4) . ? N18 C35 1.08(4) . ? C2 C3 1.34(3) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 H3 0.9300 . ? C5 C6 1.31(4) . ? C5 H5 0.9300 . ? C6 C7 1.40(3) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C10 C11 1.29(3) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C13 C14 1.38(4) . ? C13 H13 0.9300 . ? C14 C15 1.35(4) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C18 C19 1.27(3) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C21 C22 1.45(3) . ? C21 H21 0.9300 . ? C22 C23 1.38(3) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C26 C27 1.35(3) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C29 C30 1.38(3) . ? C29 H29 0.9300 . ? C30 C31 1.38(3) . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.43(5) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 C36 1.49(5) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? 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 C9 Pt1 C1 96.7(9) . . ? C9 Pt1 N3 174.0(8) . . ? C1 Pt1 N3 79.6(9) . . ? C9 Pt1 Cl1 88.9(6) . . ? C1 Pt1 Cl1 173.8(6) . . ? N3 Pt1 Cl1 94.6(7) . . ? C25 Pt2 C17 96.3(8) . . ? C25 Pt2 N11 174.3(8) . . ? C17 Pt2 N11 79.4(8) . . ? C25 Pt2 Cl2 89.2(6) . . ? C17 Pt2 Cl2 174.4(6) . . ? N11 Pt2 Cl2 95.0(6) . . ? C4 N1 C1 123(2) . . ? C4 N1 C2 129(2) . . ? C1 N1 C2 107(2) . . ? C1 N2 C3 111(2) . . ? C1 N2 C8 126.9(19) . . ? C3 N2 C8 122(2) . . ? C7 N3 C4 117(2) . . ? C7 N3 Pt1 129.9(18) . . ? C4 N3 Pt1 113.1(18) . . ? C4 N4 C5 113(2) . . ? C12 N5 C11 127(2) . . ? C12 N5 C9 127.8(19) . . ? C11 N5 C9 105.6(19) . . ? C9 N6 C10 110.7(19) . . ? C9 N6 C16 123.0(17) . . ? C10 N6 C16 126.2(18) . . ? C15 N7 C12 119(2) . . ? C12 N8 C13 112(2) . . ? C18 N9 C17 108.6(19) . . ? C18 N9 C20 132(2) . . ? C17 N9 C20 118.8(19) . . ? C17 N10 C19 108(2) . . ? C17 N10 C24 126.4(18) . . ? C19 N10 C24 125(2) . . ? C20 N11 C23 116(2) . . ? C20 N11 Pt2 116.6(16) . . ? C23 N11 Pt2 126.9(16) . . ? C21 N12 C20 113(2) . . ? C28 N13 C25 126.6(17) . . ? C28 N13 C27 123.7(19) . . ? C25 N13 C27 109.6(18) . . ? C25 N14 C26 112.3(18) . . ? C25 N14 C32 126.0(16) . . ? C26 N14 C32 121.6(17) . . ? C28 N15 C31 118(2) . . ? C28 N16 C29 118(2) . . ? F3 P1 F2 94.0(15) . . ? F3 P1 F5 174.1(16) . . ? F2 P1 F5 91.4(13) . . ? F3 P1 F6 85.6(13) . . ? F2 P1 F6 84.4(12) . . ? F5 P1 F6 92.8(13) . . ? F3 P1 F4 96.2(14) . . ? F2 P1 F4 97.0(12) . . ? F5 P1 F4 85.3(13) . . ? F6 P1 F4 177.6(14) . . ? F3 P1 F1 87.8(14) . . ? F2 P1 F1 177.8(14) . . ? F5 P1 F1 86.8(13) . . ? F6 P1 F1 97.0(11) . . ? F4 P1 F1 81.5(11) . . ? F9 P2 F10 94.9(16) . . ? F9 P2 F7 86.8(13) . . ? F10 P2 F7 85.4(16) . . ? F9 P2 F12 91.8(16) . . ? F10 P2 F12 168.2(17) . . ? F7 P2 F12 104.7(16) . . ? F9 P2 F8 89.5(13) . . ? F10 P2 F8 88.6(15) . . ? F7 P2 F8 172.7(16) . . ? F12 P2 F8 81.7(14) . . ? F9 P2 F11 176.1(17) . . ? F10 P2 F11 89.0(16) . . ? F7 P2 F11 94.1(13) . . ? F12 P2 F11 84.3(15) . . ? F8 P2 F11 90.0(12) . . ? N2 C1 N1 108.7(19) . . ? N2 C1 Pt1 139.9(16) . . ? N1 C1 Pt1 111.3(17) . . ? C3 C2 N1 105.5(19) . . ? C3 C2 H2A 110.7 . . ? N1 C2 H2A 110.7 . . ? C3 C2 H2B 110.7 . . ? N1 C2 H2B 110.7 . . ? H2A C2 H2B 108.8 . . ? C2 C3 N2 107(2) . . ? C2 C3 H3 126.3 . . ? N2 C3 H3 126.3 . . ? N1 C4 N4 121(2) . . ? N1 C4 N3 112(2) . . ? N4 C4 N3 127(3) . . ? C6 C5 N4 123(3) . . ? C6 C5 H5 118.3 . . ? N4 C5 H5 118.3 . . ? C5 C6 C7 120(3) . . ? C5 C6 H6 120.1 . . ? C7 C6 H6 120.1 . . ? N3 C7 C6 119(3) . . ? N3 C7 H7 120.4 . . ? C6 C7 H7 120.4 . . ? N2 C8 H8A 109.5 . . ? N2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N6 C9 N5 105.8(17) . . ? N6 C9 Pt1 127.0(15) . . ? N5 C9 Pt1 127.0(15) . . ? C11 C10 N6 107(2) . . ? C11 C10 H10 126.4 . . ? N6 C10 H10 126.4 . . ? C10 C11 N5 111(2) . . ? C10 C11 H11 124.6 . . ? N5 C11 H11 124.6 . . ? N8 C12 N5 116(2) . . ? N8 C12 N7 126(2) . . ? N5 C12 N7 117.5(19) . . ? N8 C13 C14 127(2) . . ? N8 C13 H13 116.3 . . ? C14 C13 H13 116.3 . . ? C15 C14 C13 115(3) . . ? C15 C14 H14 122.5 . . ? C13 C14 H14 122.5 . . ? N7 C15 C14 120(3) . . ? N7 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? N6 C16 H16A 109.5 . . ? N6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? N6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N10 C17 N9 107.0(18) . . ? N10 C17 Pt2 142.0(16) . . ? N9 C17 Pt2 111.0(16) . . ? C19 C18 N9 107(2) . . ? C19 C18 H18 126.5 . . ? N9 C18 H18 126.5 . . ? C18 C19 N10 109(2) . . ? C18 C19 H19 125.3 . . ? N10 C19 H19 125.3 . . ? N11 C20 N12 130(3) . . ? N11 C20 N9 114(2) . . ? N12 C20 N9 117(2) . . ? N12 C21 C22 127(2) . . ? N12 C21 H21 116.4 . . ? C22 C21 H21 116.4 . . ? C23 C22 C21 111(2) . . ? C23 C22 H22 124.6 . . ? C21 C22 H22 124.6 . . ? N11 C23 C22 123(2) . . ? N11 C23 H23 118.4 . . ? C22 C23 H23 118.4 . . ? N10 C24 H24A 109.5 . . ? N10 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N10 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N14 C25 N13 105.5(16) . . ? N14 C25 Pt2 125.3(15) . . ? N13 C25 Pt2 128.9(14) . . ? C27 C26 N14 106.5(19) . . ? C27 C26 H26 126.8 . . ? N14 C26 H26 126.8 . . ? C26 C27 N13 106(2) . . ? C26 C27 H27 127.0 . . ? N13 C27 H27 127.0 . . ? N13 C28 N16 116(2) . . ? N13 C28 N15 121.6(19) . . ? N16 C28 N15 123(2) . . ? C30 C29 N16 120(2) . . ? C30 C29 H29 120.0 . . ? N16 C29 H29 120.0 . . ? C31 C30 C29 120(3) . . ? C31 C30 H30 120.1 . . ? C29 C30 H30 120.1 . . ? C30 C31 N15 121(2) . . ? C30 C31 H31 119.6 . . ? N15 C31 H31 119.6 . . ? N14 C32 H32A 109.5 . . ? N14 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N14 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N17 C33 C34 176(4) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N18 C35 C36 170(4) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 Pt1 N3 C7 -129(8) . . . . ? C1 Pt1 N3 C7 179(2) . . . . ? Cl1 Pt1 N3 C7 -3(2) . . . . ? C9 Pt1 N3 C4 50(10) . . . . ? C1 Pt1 N3 C4 -2.9(16) . . . . ? Cl1 Pt1 N3 C4 175.0(15) . . . . ? C25 Pt2 N11 C20 -35(9) . . . . ? C17 Pt2 N11 C20 6.9(17) . . . . ? Cl2 Pt2 N11 C20 -172.6(17) . . . . ? C25 Pt2 N11 C23 138(8) . . . . ? C17 Pt2 N11 C23 179.5(19) . . . . ? Cl2 Pt2 N11 C23 0.0(18) . . . . ? C3 N2 C1 N1 4(2) . . . . ? C8 N2 C1 N1 179(2) . . . . ? C3 N2 C1 Pt1 179.7(19) . . . . ? C8 N2 C1 Pt1 -5(4) . . . . ? C4 N1 C1 N2 172(2) . . . . ? C2 N1 C1 N2 1(2) . . . . ? C4 N1 C1 Pt1 -5(3) . . . . ? C2 N1 C1 Pt1 -175.9(14) . . . . ? C9 Pt1 C1 N2 13(3) . . . . ? N3 Pt1 C1 N2 -172(3) . . . . ? Cl1 Pt1 C1 N2 168(4) . . . . ? C9 Pt1 C1 N1 -171.3(15) . . . . ? N3 Pt1 C1 N1 3.8(15) . . . . ? Cl1 Pt1 C1 N1 -16(7) . . . . ? C4 N1 C2 C3 -176(2) . . . . ? C1 N1 C2 C3 -6(2) . . . . ? N1 C2 C3 N2 8(2) . . . . ? C1 N2 C3 C2 -8(3) . . . . ? C8 N2 C3 C2 177(2) . . . . ? C1 N1 C4 N4 -177(2) . . . . ? C2 N1 C4 N4 -8(4) . . . . ? C1 N1 C4 N3 2(3) . . . . ? C2 N1 C4 N3 171(2) . . . . ? C5 N4 C4 N1 -176(2) . . . . ? C5 N4 C4 N3 5(4) . . . . ? C7 N3 C4 N1 180(2) . . . . ? Pt1 N3 C4 N1 1(2) . . . . ? C7 N3 C4 N4 0(4) . . . . ? Pt1 N3 C4 N4 -179(2) . . . . ? C4 N4 C5 C6 -9(4) . . . . ? N4 C5 C6 C7 9(4) . . . . ? C4 N3 C7 C6 0(4) . . . . ? Pt1 N3 C7 C6 178.3(18) . . . . ? C5 C6 C7 N3 -4(4) . . . . ? C10 N6 C9 N5 0(2) . . . . ? C16 N6 C9 N5 -175.5(18) . . . . ? C10 N6 C9 Pt1 176.4(16) . . . . ? C16 N6 C9 Pt1 1(3) . . . . ? C12 N5 C9 N6 178(2) . . . . ? C11 N5 C9 N6 0(2) . . . . ? C12 N5 C9 Pt1 1(3) . . . . ? C11 N5 C9 Pt1 -176.1(16) . . . . ? C1 Pt1 C9 N6 79(2) . . . . ? N3 Pt1 C9 N6 27(10) . . . . ? Cl1 Pt1 C9 N6 -98.8(19) . . . . ? C1 Pt1 C9 N5 -106.0(19) . . . . ? N3 Pt1 C9 N5 -158(8) . . . . ? Cl1 Pt1 C9 N5 76.6(18) . . . . ? C9 N6 C10 C11 0(3) . . . . ? C16 N6 C10 C11 175(2) . . . . ? N6 C10 C11 N5 1(3) . . . . ? C12 N5 C11 C10 -178(2) . . . . ? C9 N5 C11 C10 0(3) . . . . ? C13 N8 C12 N5 -180(2) . . . . ? C13 N8 C12 N7 0(4) . . . . ? C11 N5 C12 N8 21(4) . . . . ? C9 N5 C12 N8 -156(2) . . . . ? C11 N5 C12 N7 -158(2) . . . . ? C9 N5 C12 N7 25(3) . . . . ? C15 N7 C12 N8 1(4) . . . . ? C15 N7 C12 N5 -180(2) . . . . ? C12 N8 C13 C14 -2(4) . . . . ? N8 C13 C14 C15 3(4) . . . . ? C12 N7 C15 C14 1(4) . . . . ? C13 C14 C15 N7 -2(4) . . . . ? C19 N10 C17 N9 -1(2) . . . . ? C24 N10 C17 N9 173.8(19) . . . . ? C19 N10 C17 Pt2 180(2) . . . . ? C24 N10 C17 Pt2 -6(4) . . . . ? C18 N9 C17 N10 0(2) . . . . ? C20 N9 C17 N10 178.5(18) . . . . ? C18 N9 C17 Pt2 -179.9(13) . . . . ? C20 N9 C17 Pt2 -2(2) . . . . ? C25 Pt2 C17 N10 -6(3) . . . . ? N11 Pt2 C17 N10 177(3) . . . . ? Cl2 Pt2 C17 N10 -178(48) . . . . ? C25 Pt2 C17 N9 173.9(14) . . . . ? N11 Pt2 C17 N9 -2.3(13) . . . . ? Cl2 Pt2 C17 N9 2(7) . . . . ? C17 N9 C18 C19 0(2) . . . . ? C20 N9 C18 C19 -178(2) . . . . ? N9 C18 C19 N10 0(3) . . . . ? C17 N10 C19 C18 1(3) . . . . ? C24 N10 C19 C18 -174(2) . . . . ? C23 N11 C20 N12 -1(4) . . . . ? Pt2 N11 C20 N12 172(2) . . . . ? C23 N11 C20 N9 177.2(17) . . . . ? Pt2 N11 C20 N9 -9(2) . . . . ? C21 N12 C20 N11 4(4) . . . . ? C21 N12 C20 N9 -174(2) . . . . ? C18 N9 C20 N11 -175(2) . . . . ? C17 N9 C20 N11 8(3) . . . . ? C18 N9 C20 N12 4(3) . . . . ? C17 N9 C20 N12 -174.0(19) . . . . ? C20 N12 C21 C22 -4(4) . . . . ? N12 C21 C22 C23 3(4) . . . . ? C20 N11 C23 C22 -1(3) . . . . ? Pt2 N11 C23 C22 -173.9(16) . . . . ? C21 C22 C23 N11 1(3) . . . . ? C26 N14 C25 N13 -1(2) . . . . ? C32 N14 C25 N13 176.7(19) . . . . ? C26 N14 C25 Pt2 -174.4(15) . . . . ? C32 N14 C25 Pt2 3(3) . . . . ? C28 N13 C25 N14 180(2) . . . . ? C27 N13 C25 N14 2(2) . . . . ? C28 N13 C25 Pt2 -7(3) . . . . ? C27 N13 C25 Pt2 174.9(16) . . . . ? C17 Pt2 C25 N14 -81.2(19) . . . . ? N11 Pt2 C25 N14 -40(9) . . . . ? Cl2 Pt2 C25 N14 98.0(18) . . . . ? C17 Pt2 C25 N13 106.9(19) . . . . ? N11 Pt2 C25 N13 148(7) . . . . ? Cl2 Pt2 C25 N13 -73.9(19) . . . . ? C25 N14 C26 C27 0(2) . . . . ? C32 N14 C26 C27 -178.0(19) . . . . ? N14 C26 C27 N13 1(2) . . . . ? C28 N13 C27 C26 -180(2) . . . . ? C25 N13 C27 C26 -2(2) . . . . ? C25 N13 C28 N16 160(2) . . . . ? C27 N13 C28 N16 -22(3) . . . . ? C25 N13 C28 N15 -20(3) . . . . ? C27 N13 C28 N15 158(2) . . . . ? C29 N16 C28 N13 -174(2) . . . . ? C29 N16 C28 N15 6(3) . . . . ? C31 N15 C28 N13 175(2) . . . . ? C31 N15 C28 N16 -5(3) . . . . ? C28 N16 C29 C30 -7(4) . . . . ? N16 C29 C30 C31 9(4) . . . . ? C29 C30 C31 N15 -9(4) . . . . ? C28 N15 C31 C30 7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.945 _refine_diff_density_min -1.922 _refine_diff_density_rms 0.191 #===END data_090401c _database_code_depnum_ccdc_archive 'CCDC 755669' #TrackingRef 'CIFs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H18 Cl F6 N4 P Pt' _chemical_formula_weight 677.88 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 13.2737(12) _cell_length_b 13.5583(12) _cell_length_c 14.9735(15) _cell_angle_alpha 114.853(2) _cell_angle_beta 105.0170(10) _cell_angle_gamma 103.7310(10) _cell_volume 2169.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 5960 _cell_measurement_theta_min 2.459 _cell_measurement_theta_max 27.974 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.075 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296 _exptl_absorpt_coefficient_mu 6.730 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3322 _exptl_absorpt_correction_T_max 0.3941 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11278 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0540 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 25.02 _reflns_number_total 7517 _reflns_number_gt 5820 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0541P)^2^+0.5163P] 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 7517 _refine_ls_number_parameters 579 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0523 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0991 _refine_ls_wR_factor_gt 0.0871 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.56321(2) 0.13990(2) 0.12313(2) 0.03398(10) Uani 1 1 d . . . Pt2 Pt -0.03751(2) 0.36979(2) 0.32180(2) 0.03921(10) Uani 1 1 d . . . Cl1 Cl 0.41159(16) 0.19361(18) 0.12200(17) 0.0529(5) Uani 1 1 d . . . Cl2 Cl -0.0890(2) 0.4212(2) 0.19570(18) 0.0662(6) Uani 1 1 d . . . F1 F 0.1023(4) 1.0544(4) 0.3281(5) 0.0832(17) Uani 1 1 d . . . F2 F 0.1948(5) 0.8525(5) 0.2532(5) 0.0911(18) Uani 1 1 d . . . F3 F 0.2034(6) 0.9839(7) 0.4109(5) 0.123(3) Uani 1 1 d . . . F4 F 0.2626(4) 1.0445(5) 0.3082(5) 0.0897(18) Uani 1 1 d . . . F5 F 0.0936(5) 0.9230(5) 0.1721(4) 0.0862(17) Uani 1 1 d . . . F6 F 0.0349(5) 0.8617(5) 0.2746(5) 0.0796(15) Uani 1 1 d . . . F7 F 0.5313(8) 0.4384(8) 0.7824(6) 0.164(4) Uani 1 1 d . . . F8 F 0.4489(10) 0.2358(8) 0.5522(6) 0.203(5) Uani 1 1 d . . . F9 F 0.5973(9) 0.3119(13) 0.6958(10) 0.215(6) Uani 1 1 d . . . F10 F 0.5516(8) 0.4183(8) 0.6346(8) 0.158(3) Uani 1 1 d . . . F11 F 0.3856(6) 0.3663(9) 0.6413(7) 0.148(3) Uani 1 1 d . . . F12 F 0.4341(8) 0.2572(7) 0.7043(8) 0.151(3) Uani 1 1 d . . . N1 N 0.6994(5) 0.1391(5) 0.0059(5) 0.0402(14) Uani 1 1 d . . . N2 N 0.5842(5) 0.2119(5) -0.0469(5) 0.0455(15) Uani 1 1 d . . . N3 N 0.6908(5) 0.0915(5) 0.1304(4) 0.0340(13) Uani 1 1 d . . . N4 N 0.5643(5) 0.0888(5) 0.2369(5) 0.0396(14) Uani 1 1 d . . . N5 N 0.1455(5) 0.3091(5) 0.3903(5) 0.0437(15) Uani 1 1 d . . . N6 N 0.1777(5) 0.3541(5) 0.2758(5) 0.0488(16) Uani 1 1 d . . . N7 N -0.0040(5) 0.3215(5) 0.4276(5) 0.0372(13) Uani 1 1 d . . . N8 N -0.1731(5) 0.3816(5) 0.3684(5) 0.0446(15) Uani 1 1 d . . . P1 P 0.15033(17) 0.95417(19) 0.29324(17) 0.0486(5) Uani 1 1 d . . . P2 P 0.49017(18) 0.3350(2) 0.66639(18) 0.0524(5) Uani 1 1 d . . . C1 C 0.7266(8) 0.1614(7) -0.0691(6) 0.055(2) Uani 1 1 d . . . H1 H 0.7827 0.1470 -0.0927 0.066 Uiso 1 1 calc R . . C2 C 0.6563(8) 0.2078(7) -0.1004(6) 0.055(2) Uani 1 1 d . . . H2 H 0.6555 0.2329 -0.1495 0.066 Uiso 1 1 calc R . . C3 C 0.6097(7) 0.1716(6) 0.0219(6) 0.0469(19) Uani 1 1 d . . . C4 C 0.7456(6) 0.0971(6) 0.0684(6) 0.0423(18) Uani 1 1 d . . . C5 C 0.8374(6) 0.0647(6) 0.0746(6) 0.0442(18) Uani 1 1 d . . . H5 H 0.8780 0.0711 0.0338 0.053 Uiso 1 1 calc R . . C6 C 0.8676(6) 0.0222(6) 0.1435(6) 0.0470(19) Uani 1 1 d . . . H6 H 0.9274 -0.0025 0.1461 0.056 Uiso 1 1 calc R . . C7 C 0.8093(6) 0.0154(6) 0.2101(6) 0.0442(18) Uani 1 1 d . . . C8 C 0.7191(6) 0.0527(6) 0.1985(6) 0.0372(16) Uani 1 1 d . . . C9 C 0.6514(6) 0.0518(6) 0.2576(6) 0.0365(16) Uani 1 1 d . . . C10 C 0.6754(6) 0.0135(6) 0.3307(6) 0.0412(17) Uani 1 1 d . . . C11 C 0.6043(7) 0.0136(7) 0.3866(6) 0.051(2) Uani 1 1 d . . . H11 H 0.6157 -0.0115 0.4361 0.061 Uiso 1 1 calc R . . C12 C 0.5192(7) 0.0508(7) 0.3671(6) 0.052(2) Uani 1 1 d . . . H12 H 0.4728 0.0512 0.4042 0.063 Uiso 1 1 calc R . . C13 C 0.4991(6) 0.0883(6) 0.2930(6) 0.0422(17) Uani 1 1 d . . . H13 H 0.4400 0.1134 0.2820 0.051 Uiso 1 1 calc R . . C14 C 0.8309(6) -0.0235(7) 0.2841(7) 0.053(2) Uani 1 1 d . . . H14 H 0.8899 -0.0490 0.2936 0.064 Uiso 1 1 calc R . . C15 C 0.7672(7) -0.0245(7) 0.3419(7) 0.053(2) Uani 1 1 d . . . H15 H 0.7837 -0.0507 0.3901 0.064 Uiso 1 1 calc R . . C16 C 0.5045(7) 0.2694(7) -0.0494(6) 0.0498(19) Uani 1 1 d . . . H16A H 0.4366 0.2244 -0.0482 0.060 Uiso 1 1 calc R . . H16B H 0.4826 0.2709 -0.1157 0.060 Uiso 1 1 calc R . . C17 C 0.5568(7) 0.3954(7) 0.0464(7) 0.057(2) Uani 1 1 d . . . H17A H 0.5007 0.4298 0.0423 0.068 Uiso 1 1 calc R . . H17B H 0.5739 0.3922 0.1119 0.068 Uiso 1 1 calc R . . C18 C 0.6616(7) 0.4748(7) 0.0547(6) 0.059(2) Uani 1 1 d . . . H18A H 0.6445 0.4797 -0.0099 0.071 Uiso 1 1 calc R . . H18B H 0.7176 0.4402 0.0579 0.071 Uiso 1 1 calc R . . C19 C 0.7130(8) 0.5996(7) 0.1527(7) 0.069(3) Uani 1 1 d . . . H19A H 0.6658 0.6411 0.1425 0.104 Uiso 1 1 calc R . . H19B H 0.7876 0.6410 0.1613 0.104 Uiso 1 1 calc R . . H19C H 0.7178 0.5954 0.2160 0.104 Uiso 1 1 calc R . . C20 C 0.1024(6) 0.3450(6) 0.3199(5) 0.0412(17) Uani 1 1 d . . . C21 C 0.2650(7) 0.3251(7) 0.3158(7) 0.058(2) Uani 1 1 d . . . H21 H 0.3264 0.3254 0.2968 0.070 Uiso 1 1 calc R . . C22 C 0.2450(7) 0.2963(7) 0.3875(7) 0.054(2) Uani 1 1 d . . . H22 H 0.2892 0.2726 0.4269 0.065 Uiso 1 1 calc R . . C23 C 0.0851(6) 0.2957(6) 0.4507(6) 0.0401(17) Uani 1 1 d . . . C24 C 0.1082(7) 0.2625(7) 0.5286(6) 0.052(2) Uani 1 1 d . . . H24 H 0.1713 0.2445 0.5457 0.062 Uiso 1 1 calc R . . C25 C 0.0361(7) 0.2573(7) 0.5789(6) 0.052(2) Uani 1 1 d . . . H25 H 0.0503 0.2345 0.6298 0.062 Uiso 1 1 calc R . . C26 C -0.0596(7) 0.2859(6) 0.5551(6) 0.0471(19) Uani 1 1 d . . . C27 C -0.0765(6) 0.3176(6) 0.4788(5) 0.0390(17) Uani 1 1 d . . . C28 C -0.1671(7) 0.3521(6) 0.4479(6) 0.0457(19) Uani 1 1 d . . . C29 C -0.2451(7) 0.3499(7) 0.4933(7) 0.052(2) Uani 1 1 d . . . C30 C -0.3333(7) 0.3856(7) 0.4611(7) 0.058(2) Uani 1 1 d . . . H30 H -0.3861 0.3890 0.4915 0.069 Uiso 1 1 calc R . . C31 C -0.3374(7) 0.4138(7) 0.3866(8) 0.066(3) Uani 1 1 d . . . H31 H -0.3952 0.4369 0.3648 0.079 Uiso 1 1 calc R . . C32 C -0.2577(7) 0.4112(7) 0.3365(7) 0.055(2) Uani 1 1 d . . . H32 H -0.2658 0.4300 0.2827 0.067 Uiso 1 1 calc R . . C33 C -0.1392(7) 0.2878(7) 0.6044(7) 0.057(2) Uani 1 1 d . . . H33 H -0.1302 0.2687 0.6580 0.068 Uiso 1 1 calc R . . C34 C -0.2278(7) 0.3173(7) 0.5732(7) 0.059(2) Uani 1 1 d . . . H34 H -0.2790 0.3161 0.6053 0.071 Uiso 1 1 calc R . . C35 C 0.1709(7) 0.3916(7) 0.1961(6) 0.059(2) Uani 1 1 d . . . H35A H 0.2451 0.4477 0.2159 0.070 Uiso 1 1 calc R . . H35B H 0.1189 0.4313 0.1969 0.070 Uiso 1 1 calc R . . C36 C 0.1305(9) 0.2871(8) 0.0828(7) 0.074(3) Uani 1 1 d . . . H36A H 0.1738 0.2390 0.0844 0.089 Uiso 1 1 calc R . . H36B H 0.0512 0.2385 0.0575 0.089 Uiso 1 1 calc R . . C37 C 0.1446(10) 0.3288(10) 0.0057(8) 0.094(4) Uani 1 1 d . . . H37A H 0.2244 0.3760 0.0310 0.113 Uiso 1 1 calc R . . H37B H 0.1218 0.2603 -0.0645 0.113 Uiso 1 1 calc R . . C38 C 0.0777(12) 0.4005(12) -0.0065(10) 0.113(4) Uani 1 1 d . . . H38A H -0.0011 0.3559 -0.0286 0.170 Uiso 1 1 calc R . . H38B H 0.0867 0.4192 -0.0599 0.170 Uiso 1 1 calc R . . H38C H 0.1046 0.4725 0.0612 0.170 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03144(16) 0.03371(15) 0.03513(17) 0.01552(13) 0.01376(12) 0.01413(11) Pt2 0.04244(18) 0.03326(16) 0.02988(17) 0.01272(12) 0.00891(13) 0.00917(12) Cl1 0.0452(11) 0.0607(12) 0.0623(13) 0.0320(10) 0.0249(10) 0.0315(9) Cl2 0.0725(15) 0.0703(14) 0.0539(13) 0.0412(11) 0.0130(11) 0.0217(11) F1 0.071(4) 0.061(3) 0.118(5) 0.031(3) 0.055(3) 0.034(3) F2 0.114(5) 0.114(4) 0.125(5) 0.084(4) 0.083(4) 0.088(4) F3 0.114(5) 0.198(7) 0.056(4) 0.065(4) 0.025(4) 0.072(5) F4 0.050(3) 0.096(4) 0.136(5) 0.063(4) 0.049(3) 0.030(3) F5 0.100(4) 0.118(5) 0.064(3) 0.056(3) 0.035(3) 0.059(4) F6 0.076(4) 0.081(4) 0.106(4) 0.057(3) 0.055(3) 0.032(3) F7 0.156(8) 0.169(8) 0.074(5) 0.005(5) 0.032(5) 0.042(6) F8 0.258(12) 0.125(7) 0.077(5) -0.030(5) 0.045(6) 0.026(7) F9 0.184(9) 0.423(17) 0.286(13) 0.275(14) 0.181(10) 0.240(12) F10 0.178(8) 0.159(7) 0.220(9) 0.131(7) 0.145(8) 0.060(6) F11 0.105(6) 0.263(10) 0.185(8) 0.169(8) 0.084(6) 0.116(6) F12 0.213(9) 0.136(6) 0.214(9) 0.128(6) 0.160(8) 0.089(6) N1 0.047(4) 0.040(3) 0.032(3) 0.015(3) 0.019(3) 0.018(3) N2 0.056(4) 0.046(3) 0.034(3) 0.022(3) 0.018(3) 0.018(3) N3 0.034(3) 0.034(3) 0.030(3) 0.011(3) 0.013(3) 0.016(2) N4 0.036(3) 0.032(3) 0.045(4) 0.020(3) 0.016(3) 0.007(2) N5 0.040(4) 0.051(4) 0.036(3) 0.020(3) 0.016(3) 0.016(3) N6 0.049(4) 0.052(4) 0.043(4) 0.024(3) 0.021(3) 0.013(3) N7 0.044(4) 0.032(3) 0.040(3) 0.019(3) 0.023(3) 0.014(3) N8 0.042(4) 0.042(3) 0.047(4) 0.020(3) 0.019(3) 0.016(3) P1 0.0447(11) 0.0654(13) 0.0463(12) 0.0296(11) 0.0248(10) 0.0293(10) P2 0.0500(12) 0.0651(13) 0.0508(13) 0.0332(11) 0.0262(10) 0.0234(10) C1 0.069(6) 0.060(5) 0.041(5) 0.025(4) 0.032(4) 0.025(4) C2 0.079(6) 0.055(5) 0.041(5) 0.027(4) 0.032(4) 0.030(4) C3 0.053(5) 0.041(4) 0.042(4) 0.014(4) 0.022(4) 0.022(4) C4 0.036(4) 0.039(4) 0.049(5) 0.015(4) 0.026(4) 0.017(3) C5 0.032(4) 0.050(4) 0.044(4) 0.017(4) 0.022(3) 0.013(3) C6 0.033(4) 0.048(4) 0.053(5) 0.016(4) 0.017(4) 0.022(3) C7 0.029(4) 0.040(4) 0.053(5) 0.018(4) 0.013(3) 0.014(3) C8 0.031(4) 0.037(4) 0.040(4) 0.015(3) 0.014(3) 0.016(3) C9 0.030(4) 0.034(4) 0.038(4) 0.015(3) 0.011(3) 0.013(3) C10 0.037(4) 0.038(4) 0.038(4) 0.017(3) 0.008(3) 0.010(3) C11 0.055(5) 0.053(5) 0.044(5) 0.028(4) 0.018(4) 0.018(4) C12 0.050(5) 0.058(5) 0.052(5) 0.028(4) 0.029(4) 0.019(4) C13 0.037(4) 0.047(4) 0.046(4) 0.026(4) 0.020(3) 0.016(3) C14 0.041(4) 0.066(5) 0.059(5) 0.034(4) 0.018(4) 0.032(4) C15 0.055(5) 0.055(5) 0.056(5) 0.034(4) 0.018(4) 0.028(4) C16 0.055(5) 0.060(5) 0.036(4) 0.030(4) 0.013(4) 0.021(4) C17 0.066(5) 0.067(5) 0.058(5) 0.040(5) 0.032(4) 0.039(4) C18 0.068(6) 0.067(5) 0.047(5) 0.029(4) 0.022(4) 0.035(5) C19 0.088(7) 0.059(5) 0.054(5) 0.023(5) 0.030(5) 0.028(5) C20 0.048(4) 0.039(4) 0.014(3) 0.004(3) 0.008(3) 0.006(3) C21 0.053(5) 0.067(5) 0.050(5) 0.026(4) 0.024(4) 0.020(4) C22 0.048(5) 0.055(5) 0.054(5) 0.022(4) 0.024(4) 0.023(4) C23 0.045(4) 0.039(4) 0.037(4) 0.020(3) 0.018(3) 0.013(3) C24 0.053(5) 0.056(5) 0.040(4) 0.025(4) 0.011(4) 0.018(4) C25 0.066(6) 0.052(5) 0.037(4) 0.025(4) 0.021(4) 0.019(4) C26 0.048(5) 0.046(4) 0.042(4) 0.019(4) 0.021(4) 0.014(4) C27 0.040(4) 0.030(3) 0.027(4) 0.005(3) 0.010(3) 0.004(3) C28 0.049(5) 0.034(4) 0.047(5) 0.013(3) 0.024(4) 0.016(3) C29 0.049(5) 0.044(4) 0.052(5) 0.016(4) 0.023(4) 0.017(4) C30 0.049(5) 0.041(4) 0.055(5) 0.016(4) 0.009(4) 0.004(4) C31 0.044(5) 0.051(5) 0.085(7) 0.019(5) 0.024(5) 0.025(4) C32 0.059(5) 0.045(4) 0.052(5) 0.020(4) 0.015(4) 0.023(4) C33 0.066(6) 0.056(5) 0.045(5) 0.027(4) 0.025(4) 0.013(4) C34 0.058(6) 0.052(5) 0.059(6) 0.020(4) 0.036(5) 0.011(4) C35 0.057(5) 0.066(5) 0.036(4) 0.025(4) 0.016(4) 0.005(4) C36 0.094(8) 0.067(6) 0.054(6) 0.028(5) 0.037(5) 0.019(5) C37 0.107(9) 0.094(8) 0.043(6) 0.024(6) 0.024(6) 0.006(7) C38 0.139(12) 0.146(12) 0.096(9) 0.085(9) 0.059(9) 0.063(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C3 1.942(8) . ? Pt1 N3 1.950(5) . ? Pt1 N4 2.089(6) . ? Pt1 Cl1 2.2955(19) . ? Pt2 N7 1.944(6) . ? Pt2 C20 1.969(8) . ? Pt2 N8 2.109(6) . ? Pt2 Cl2 2.277(2) . ? F1 P1 1.585(5) . ? F2 P1 1.576(5) . ? F3 P1 1.545(6) . ? F4 P1 1.582(5) . ? F5 P1 1.591(6) . ? F6 P1 1.603(5) . ? F7 P2 1.542(7) . ? F8 P2 1.504(7) . ? F9 P2 1.522(7) . ? F10 P2 1.544(7) . ? F11 P2 1.546(7) . ? F12 P2 1.530(7) . ? N1 C4 1.376(9) . ? N1 C1 1.388(10) . ? N1 C3 1.406(10) . ? N2 C3 1.361(10) . ? N2 C2 1.396(10) . ? N2 C16 1.457(10) . ? N3 C4 1.334(9) . ? N3 C8 1.343(9) . ? N4 C13 1.354(9) . ? N4 C9 1.380(9) . ? N5 C22 1.381(9) . ? N5 C20 1.388(9) . ? N5 C23 1.392(9) . ? N6 C20 1.343(9) . ? N6 C21 1.382(10) . ? N6 C35 1.472(10) . ? N7 C23 1.314(9) . ? N7 C27 1.381(9) . ? N8 C32 1.322(10) . ? N8 C28 1.396(10) . ? C1 C2 1.337(12) . ? C1 H1 0.9300 . ? C2 H2 0.9300 . ? C4 C5 1.384(10) . ? C5 C6 1.398(10) . ? C5 H5 0.9300 . ? C6 C7 1.431(11) . ? C6 H6 0.9300 . ? C7 C8 1.404(9) . ? C7 C14 1.409(11) . ? C8 C9 1.417(10) . ? C9 C10 1.395(10) . ? C10 C11 1.416(10) . ? C10 C15 1.429(10) . ? C11 C12 1.356(11) . ? C11 H11 0.9300 . ? C12 C13 1.396(11) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.359(11) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.522(10) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.482(11) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C19 1.526(11) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C21 C22 1.352(11) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C24 1.407(10) . ? C24 C25 1.368(11) . ? C24 H24 0.9300 . ? C25 C26 1.417(11) . ? C25 H25 0.9300 . ? C26 C27 1.366(11) . ? C26 C33 1.436(11) . ? C27 C28 1.428(10) . ? C28 C29 1.379(11) . ? C29 C30 1.418(11) . ? C29 C34 1.424(12) . ? C30 C31 1.315(12) . ? C30 H30 0.9300 . ? C31 C32 1.446(12) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.363(12) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? C35 C36 1.523(11) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C37 1.515(13) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 C38 1.498(16) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? 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 C3 Pt1 N3 78.9(3) . . ? C3 Pt1 N4 159.0(3) . . ? N3 Pt1 N4 80.1(2) . . ? C3 Pt1 Cl1 104.6(2) . . ? N3 Pt1 Cl1 176.52(18) . . ? N4 Pt1 Cl1 96.38(17) . . ? N7 Pt2 C20 78.2(3) . . ? N7 Pt2 N8 80.9(2) . . ? C20 Pt2 N8 159.1(3) . . ? N7 Pt2 Cl2 176.23(18) . . ? C20 Pt2 Cl2 105.1(2) . . ? N8 Pt2 Cl2 95.81(19) . . ? C4 N1 C1 132.6(7) . . ? C4 N1 C3 116.0(6) . . ? C1 N1 C3 111.3(7) . . ? C3 N2 C2 111.2(7) . . ? C3 N2 C16 123.1(6) . . ? C2 N2 C16 125.0(7) . . ? C4 N3 C8 122.7(6) . . ? C4 N3 Pt1 119.8(5) . . ? C8 N3 Pt1 117.5(4) . . ? C13 N4 C9 116.7(6) . . ? C13 N4 Pt1 132.5(5) . . ? C9 N4 Pt1 110.8(5) . . ? C22 N5 C20 110.9(6) . . ? C22 N5 C23 132.4(7) . . ? C20 N5 C23 116.6(6) . . ? C20 N6 C21 111.4(7) . . ? C20 N6 C35 125.2(7) . . ? C21 N6 C35 123.4(7) . . ? C23 N7 C27 121.4(6) . . ? C23 N7 Pt2 121.3(5) . . ? C27 N7 Pt2 117.3(5) . . ? C32 N8 C28 117.7(7) . . ? C32 N8 Pt2 131.9(6) . . ? C28 N8 Pt2 110.4(5) . . ? F3 P1 F2 91.4(4) . . ? F3 P1 F4 91.8(4) . . ? F2 P1 F4 89.8(3) . . ? F3 P1 F1 91.1(4) . . ? F2 P1 F1 177.5(4) . . ? F4 P1 F1 90.6(3) . . ? F3 P1 F5 179.0(4) . . ? F2 P1 F5 89.1(3) . . ? F4 P1 F5 89.1(3) . . ? F1 P1 F5 88.4(3) . . ? F3 P1 F6 89.9(4) . . ? F2 P1 F6 90.2(3) . . ? F4 P1 F6 178.3(4) . . ? F1 P1 F6 89.4(3) . . ? F5 P1 F6 89.2(3) . . ? F8 P2 F9 89.5(7) . . ? F8 P2 F12 95.1(6) . . ? F9 P2 F12 90.8(5) . . ? F8 P2 F7 178.6(6) . . ? F9 P2 F7 91.6(6) . . ? F12 P2 F7 85.7(5) . . ? F8 P2 F10 87.8(6) . . ? F9 P2 F10 87.9(5) . . ? F12 P2 F10 176.9(6) . . ? F7 P2 F10 91.5(5) . . ? F8 P2 F11 93.2(6) . . ? F9 P2 F11 176.6(7) . . ? F12 P2 F11 90.9(5) . . ? F7 P2 F11 85.6(5) . . ? F10 P2 F11 90.3(5) . . ? C2 C1 N1 106.3(8) . . ? C2 C1 H1 126.9 . . ? N1 C1 H1 126.9 . . ? C1 C2 N2 108.3(7) . . ? C1 C2 H2 125.9 . . ? N2 C2 H2 125.9 . . ? N2 C3 N1 102.9(6) . . ? N2 C3 Pt1 142.9(6) . . ? N1 C3 Pt1 114.2(5) . . ? N3 C4 N1 111.1(6) . . ? N3 C4 C5 119.9(7) . . ? N1 C4 C5 129.0(7) . . ? C4 C5 C6 118.6(7) . . ? C4 C5 H5 120.7 . . ? C6 C5 H5 120.7 . . ? C5 C6 C7 122.0(6) . . ? C5 C6 H6 119.0 . . ? C7 C6 H6 119.0 . . ? C8 C7 C14 117.2(7) . . ? C8 C7 C6 114.4(7) . . ? C14 C7 C6 128.4(7) . . ? N3 C8 C7 122.4(7) . . ? N3 C8 C9 115.3(6) . . ? C7 C8 C9 122.3(7) . . ? N4 C9 C10 124.7(6) . . ? N4 C9 C8 116.3(6) . . ? C10 C9 C8 119.0(6) . . ? C9 C10 C11 116.4(7) . . ? C9 C10 C15 118.3(7) . . ? C11 C10 C15 125.2(7) . . ? C12 C11 C10 119.1(7) . . ? C12 C11 H11 120.5 . . ? C10 C11 H11 120.5 . . ? C11 C12 C13 122.0(7) . . ? C11 C12 H12 119.0 . . ? C13 C12 H12 119.0 . . ? N4 C13 C12 121.1(7) . . ? N4 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? C15 C14 C7 121.3(7) . . ? C15 C14 H14 119.4 . . ? C7 C14 H14 119.4 . . ? C14 C15 C10 121.8(7) . . ? C14 C15 H15 119.1 . . ? C10 C15 H15 119.1 . . ? N2 C16 C17 111.2(6) . . ? N2 C16 H16A 109.4 . . ? C17 C16 H16A 109.4 . . ? N2 C16 H16B 109.4 . . ? C17 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? C18 C17 C16 115.3(7) . . ? C18 C17 H17A 108.4 . . ? C16 C17 H17A 108.4 . . ? C18 C17 H17B 108.4 . . ? C16 C17 H17B 108.4 . . ? H17A C17 H17B 107.5 . . ? C17 C18 C19 113.9(7) . . ? C17 C18 H18A 108.8 . . ? C19 C18 H18A 108.8 . . ? C17 C18 H18B 108.8 . . ? C19 C18 H18B 108.8 . . ? H18A C18 H18B 107.7 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N6 C20 N5 104.0(6) . . ? N6 C20 Pt2 142.3(6) . . ? N5 C20 Pt2 113.6(5) . . ? C22 C21 N6 107.6(8) . . ? C22 C21 H21 126.2 . . ? N6 C21 H21 126.2 . . ? C21 C22 N5 106.1(8) . . ? C21 C22 H22 127.0 . . ? N5 C22 H22 127.0 . . ? N7 C23 N5 110.2(6) . . ? N7 C23 C24 120.2(7) . . ? N5 C23 C24 129.6(7) . . ? C25 C24 C23 118.7(8) . . ? C25 C24 H24 120.7 . . ? C23 C24 H24 120.7 . . ? C24 C25 C26 121.5(8) . . ? C24 C25 H25 119.2 . . ? C26 C25 H25 119.2 . . ? C27 C26 C25 116.5(7) . . ? C27 C26 C33 116.6(7) . . ? C25 C26 C33 126.9(8) . . ? C26 C27 N7 121.7(7) . . ? C26 C27 C28 123.3(7) . . ? N7 C27 C28 114.9(7) . . ? C29 C28 N8 123.9(7) . . ? C29 C28 C27 119.6(8) . . ? N8 C28 C27 116.4(7) . . ? C28 C29 C30 117.9(8) . . ? C28 C29 C34 117.4(8) . . ? C30 C29 C34 124.7(8) . . ? C31 C30 C29 117.4(9) . . ? C31 C30 H30 121.3 . . ? C29 C30 H30 121.3 . . ? C30 C31 C32 124.2(9) . . ? C30 C31 H31 117.9 . . ? C32 C31 H31 117.9 . . ? N8 C32 C31 118.8(8) . . ? N8 C32 H32 120.6 . . ? C31 C32 H32 120.6 . . ? C34 C33 C26 120.4(8) . . ? C34 C33 H33 119.8 . . ? C26 C33 H33 119.8 . . ? C33 C34 C29 122.6(8) . . ? C33 C34 H34 118.7 . . ? C29 C34 H34 118.7 . . ? N6 C35 C36 111.8(7) . . ? N6 C35 H35A 109.3 . . ? C36 C35 H35A 109.3 . . ? N6 C35 H35B 109.3 . . ? C36 C35 H35B 109.3 . . ? H35A C35 H35B 107.9 . . ? C37 C36 C35 111.1(8) . . ? C37 C36 H36A 109.4 . . ? C35 C36 H36A 109.4 . . ? C37 C36 H36B 109.4 . . ? C35 C36 H36B 109.4 . . ? H36A C36 H36B 108.0 . . ? C38 C37 C36 114.1(10) . . ? C38 C37 H37A 108.7 . . ? C36 C37 H37A 108.7 . . ? C38 C37 H37B 108.7 . . ? C36 C37 H37B 108.7 . . ? H37A C37 H37B 107.6 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Pt1 N3 C4 -1.7(5) . . . . ? N4 Pt1 N3 C4 179.0(6) . . . . ? Cl1 Pt1 N3 C4 178(2) . . . . ? C3 Pt1 N3 C8 178.7(5) . . . . ? N4 Pt1 N3 C8 -0.6(5) . . . . ? Cl1 Pt1 N3 C8 -2(3) . . . . ? C3 Pt1 N4 C13 177.4(7) . . . . ? N3 Pt1 N4 C13 179.3(6) . . . . ? Cl1 Pt1 N4 C13 -0.7(6) . . . . ? C3 Pt1 N4 C9 -0.9(9) . . . . ? N3 Pt1 N4 C9 1.1(4) . . . . ? Cl1 Pt1 N4 C9 -179.0(4) . . . . ? C20 Pt2 N7 C23 -0.2(5) . . . . ? N8 Pt2 N7 C23 -178.8(6) . . . . ? Cl2 Pt2 N7 C23 151(2) . . . . ? C20 Pt2 N7 C27 178.7(5) . . . . ? N8 Pt2 N7 C27 0.0(5) . . . . ? Cl2 Pt2 N7 C27 -30(3) . . . . ? N7 Pt2 N8 C32 -179.4(7) . . . . ? C20 Pt2 N8 C32 177.0(7) . . . . ? Cl2 Pt2 N8 C32 -1.2(7) . . . . ? N7 Pt2 N8 C28 1.0(5) . . . . ? C20 Pt2 N8 C28 -2.6(9) . . . . ? Cl2 Pt2 N8 C28 179.1(4) . . . . ? C4 N1 C1 C2 -176.7(7) . . . . ? C3 N1 C1 C2 0.2(9) . . . . ? N1 C1 C2 N2 -1.2(9) . . . . ? C3 N2 C2 C1 1.9(9) . . . . ? C16 N2 C2 C1 172.3(7) . . . . ? C2 N2 C3 N1 -1.6(8) . . . . ? C16 N2 C3 N1 -172.2(6) . . . . ? C2 N2 C3 Pt1 -178.2(7) . . . . ? C16 N2 C3 Pt1 11.2(13) . . . . ? C4 N1 C3 N2 178.3(6) . . . . ? C1 N1 C3 N2 0.9(8) . . . . ? C4 N1 C3 Pt1 -3.9(8) . . . . ? C1 N1 C3 Pt1 178.6(5) . . . . ? N3 Pt1 C3 N2 179.3(9) . . . . ? N4 Pt1 C3 N2 -178.8(6) . . . . ? Cl1 Pt1 C3 N2 -0.7(9) . . . . ? N3 Pt1 C3 N1 2.9(5) . . . . ? N4 Pt1 C3 N1 4.9(11) . . . . ? Cl1 Pt1 C3 N1 -177.0(5) . . . . ? C8 N3 C4 N1 179.6(6) . . . . ? Pt1 N3 C4 N1 0.1(8) . . . . ? C8 N3 C4 C5 -1.5(10) . . . . ? Pt1 N3 C4 C5 178.9(5) . . . . ? C1 N1 C4 N3 179.3(7) . . . . ? C3 N1 C4 N3 2.5(9) . . . . ? C1 N1 C4 C5 0.6(13) . . . . ? C3 N1 C4 C5 -176.2(7) . . . . ? N3 C4 C5 C6 2.5(11) . . . . ? N1 C4 C5 C6 -178.9(7) . . . . ? C4 C5 C6 C7 -2.3(11) . . . . ? C5 C6 C7 C8 1.2(10) . . . . ? C5 C6 C7 C14 -179.0(7) . . . . ? C4 N3 C8 C7 0.3(10) . . . . ? Pt1 N3 C8 C7 179.9(5) . . . . ? C4 N3 C8 C9 -179.6(6) . . . . ? Pt1 N3 C8 C9 0.0(8) . . . . ? C14 C7 C8 N3 180.0(7) . . . . ? C6 C7 C8 N3 -0.1(10) . . . . ? C14 C7 C8 C9 -0.1(10) . . . . ? C6 C7 C8 C9 179.8(6) . . . . ? C13 N4 C9 C10 0.7(10) . . . . ? Pt1 N4 C9 C10 179.2(5) . . . . ? C13 N4 C9 C8 -180.0(6) . . . . ? Pt1 N4 C9 C8 -1.4(7) . . . . ? N3 C8 C9 N4 1.0(9) . . . . ? C7 C8 C9 N4 -178.9(6) . . . . ? N3 C8 C9 C10 -179.6(6) . . . . ? C7 C8 C9 C10 0.5(10) . . . . ? N4 C9 C10 C11 -0.1(10) . . . . ? C8 C9 C10 C11 -179.4(6) . . . . ? N4 C9 C10 C15 178.7(6) . . . . ? C8 C9 C10 C15 -0.6(10) . . . . ? C9 C10 C11 C12 -0.4(11) . . . . ? C15 C10 C11 C12 -179.1(7) . . . . ? C10 C11 C12 C13 0.4(12) . . . . ? C9 N4 C13 C12 -0.7(10) . . . . ? Pt1 N4 C13 C12 -178.9(5) . . . . ? C11 C12 C13 N4 0.2(12) . . . . ? C8 C7 C14 C15 -0.2(11) . . . . ? C6 C7 C14 C15 180.0(8) . . . . ? C7 C14 C15 C10 0.0(12) . . . . ? C9 C10 C15 C14 0.4(11) . . . . ? C11 C10 C15 C14 179.1(8) . . . . ? C3 N2 C16 C17 75.0(9) . . . . ? C2 N2 C16 C17 -94.3(9) . . . . ? N2 C16 C17 C18 59.2(9) . . . . ? C16 C17 C18 C19 -179.0(7) . . . . ? C21 N6 C20 N5 0.1(8) . . . . ? C35 N6 C20 N5 -179.0(6) . . . . ? C21 N6 C20 Pt2 177.2(6) . . . . ? C35 N6 C20 Pt2 -1.9(13) . . . . ? C22 N5 C20 N6 -0.4(8) . . . . ? C23 N5 C20 N6 178.2(6) . . . . ? C22 N5 C20 Pt2 -178.4(5) . . . . ? C23 N5 C20 Pt2 0.2(8) . . . . ? N7 Pt2 C20 N6 -176.9(9) . . . . ? N8 Pt2 C20 N6 -173.2(6) . . . . ? Cl2 Pt2 C20 N6 5.0(9) . . . . ? N7 Pt2 C20 N5 0.0(5) . . . . ? N8 Pt2 C20 N5 3.7(10) . . . . ? Cl2 Pt2 C20 N5 -178.2(4) . . . . ? C20 N6 C21 C22 0.2(9) . . . . ? C35 N6 C21 C22 179.3(7) . . . . ? N6 C21 C22 N5 -0.4(9) . . . . ? C20 N5 C22 C21 0.5(9) . . . . ? C23 N5 C22 C21 -177.8(7) . . . . ? C27 N7 C23 N5 -178.5(6) . . . . ? Pt2 N7 C23 N5 0.3(8) . . . . ? C27 N7 C23 C24 0.3(10) . . . . ? Pt2 N7 C23 C24 179.1(5) . . . . ? C22 N5 C23 N7 177.9(7) . . . . ? C20 N5 C23 N7 -0.3(9) . . . . ? C22 N5 C23 C24 -0.8(13) . . . . ? C20 N5 C23 C24 -179.0(7) . . . . ? N7 C23 C24 C25 0.3(11) . . . . ? N5 C23 C24 C25 178.9(7) . . . . ? C23 C24 C25 C26 -0.8(12) . . . . ? C24 C25 C26 C27 0.6(11) . . . . ? C24 C25 C26 C33 -177.8(8) . . . . ? C25 C26 C27 N7 0.0(10) . . . . ? C33 C26 C27 N7 178.6(6) . . . . ? C25 C26 C27 C28 -178.2(7) . . . . ? C33 C26 C27 C28 0.4(11) . . . . ? C23 N7 C27 C26 -0.5(10) . . . . ? Pt2 N7 C27 C26 -179.3(5) . . . . ? C23 N7 C27 C28 177.8(6) . . . . ? Pt2 N7 C27 C28 -1.0(8) . . . . ? C32 N8 C28 C29 1.3(11) . . . . ? Pt2 N8 C28 C29 -179.0(6) . . . . ? C32 N8 C28 C27 178.5(7) . . . . ? Pt2 N8 C28 C27 -1.8(8) . . . . ? C26 C27 C28 C29 -2.5(11) . . . . ? N7 C27 C28 C29 179.2(6) . . . . ? C26 C27 C28 N8 -179.8(6) . . . . ? N7 C27 C28 N8 1.9(9) . . . . ? N8 C28 C29 C30 -3.4(12) . . . . ? C27 C28 C29 C30 179.6(6) . . . . ? N8 C28 C29 C34 179.6(7) . . . . ? C27 C28 C29 C34 2.5(11) . . . . ? C28 C29 C30 C31 2.7(11) . . . . ? C34 C29 C30 C31 179.5(8) . . . . ? C29 C30 C31 C32 -0.3(13) . . . . ? C28 N8 C32 C31 1.2(10) . . . . ? Pt2 N8 C32 C31 -178.4(5) . . . . ? C30 C31 C32 N8 -1.7(13) . . . . ? C27 C26 C33 C34 1.5(11) . . . . ? C25 C26 C33 C34 179.9(8) . . . . ? C26 C33 C34 C29 -1.4(12) . . . . ? C28 C29 C34 C33 -0.7(12) . . . . ? C30 C29 C34 C33 -177.5(8) . . . . ? C20 N6 C35 C36 -103.7(9) . . . . ? C21 N6 C35 C36 77.3(10) . . . . ? N6 C35 C36 C37 -169.5(9) . . . . ? C35 C36 C37 C38 -61.3(13) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.561 _refine_diff_density_min -2.200 _refine_diff_density_rms 0.161 #===END data_090422b _database_code_depnum_ccdc_archive 'CCDC 755670' #TrackingRef 'CIFs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H18 F12 N6 P2 Pt' _chemical_formula_weight 815.42 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' 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 10.5427(10) _cell_length_b 10.9095(11) _cell_length_c 12.9353(17) _cell_angle_alpha 82.480(2) _cell_angle_beta 72.2660(10) _cell_angle_gamma 64.2470(10) _cell_volume 1276.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 3948 _cell_measurement_theta_min 2.327 _cell_measurement_theta_max 26.356 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.122 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 780 _exptl_absorpt_coefficient_mu 5.733 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2193 _exptl_absorpt_correction_T_max 0.3935 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6662 _diffrn_reflns_av_R_equivalents 0.0238 _diffrn_reflns_av_sigmaI/netI 0.0465 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 25.02 _reflns_number_total 4427 _reflns_number_gt 3887 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0674P)^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 SHELXL _refine_ls_extinction_coef 0.0072(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4427 _refine_ls_number_parameters 399 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.0995 _refine_ls_wR_factor_gt 0.0940 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.78601(3) 0.44377(2) 0.256189(19) 0.03638(14) Uani 1 1 d . . . F1 F 0.2021(5) 0.8737(6) 0.0825(5) 0.0762(15) Uani 1 1 d . . . F2 F 0.5277(6) 0.6443(6) 0.0346(6) 0.105(2) Uani 1 1 d . . . F3 F 0.3361(9) 0.7118(8) -0.0387(6) 0.114(3) Uani 1 1 d . . . F4 F 0.3079(7) 0.6549(7) 0.1308(6) 0.098(2) Uani 1 1 d . . . F5 F 0.3819(7) 0.8041(7) 0.1631(6) 0.107(2) Uani 1 1 d . . . F6 F 0.4205(7) 0.8640(7) -0.0087(8) 0.132(3) Uani 1 1 d . . . F7 F 0.2797(8) 0.1609(8) 0.5670(7) 0.121(3) Uani 1 1 d . A . F8 F 0.0446(8) 0.2947(8) 0.4391(6) 0.116(3) Uani 1 1 d . A . F9 F 0.272(2) 0.244(3) 0.3965(15) 0.115(9) Uani 0.51(4) 1 d P A 1 F10 F 0.182(3) 0.0949(18) 0.469(2) 0.119(9) Uani 0.51(4) 1 d P A 1 F11 F 0.0466(17) 0.223(3) 0.6136(12) 0.120(11) Uani 0.51(4) 1 d P A 1 F12 F 0.149(3) 0.3722(16) 0.5358(19) 0.115(10) Uani 0.51(4) 1 d P A 1 F9' F 0.285(2) 0.122(2) 0.4099(16) 0.133(11) Uani 0.49(4) 1 d P A 2 F10' F 0.106(2) 0.108(2) 0.543(2) 0.097(10) Uani 0.49(4) 1 d P A 2 F11' F 0.049(2) 0.329(3) 0.5918(17) 0.131(12) Uani 0.49(4) 1 d P A 2 F12' F 0.231(2) 0.330(2) 0.4526(19) 0.103(9) Uani 0.49(4) 1 d P A 2 N1 N 1.0577(7) 0.1831(7) 0.2168(5) 0.0543(16) Uani 1 1 d . . . N2 N 1.1060(7) 0.3583(7) 0.1774(5) 0.0538(16) Uani 1 1 d . . . N3 N 0.8329(7) 0.6101(6) 0.1877(5) 0.0445(14) Uani 1 1 d . . . N4 N 0.8358(8) 0.1517(6) 0.2770(5) 0.0525(15) Uani 1 1 d . . . N5 N 0.6104(7) 0.2887(6) 0.2889(5) 0.0476(14) Uani 1 1 d . . . N6 N 0.5652(6) 0.5653(6) 0.3326(4) 0.0416(13) Uani 1 1 d . . . P1 P 0.3656(2) 0.7576(2) 0.05718(19) 0.0513(5) Uani 1 1 d . . . P2 P 0.1612(3) 0.2293(2) 0.50368(19) 0.0581(5) Uani 1 1 d . . . C1 C 0.9869(10) 0.0983(8) 0.2775(7) 0.067(2) Uani 1 1 d . . . H1A H 1.0389 0.0075 0.2464 0.080 Uiso 1 1 calc R . . H1B H 0.9918 0.0912 0.3518 0.080 Uiso 1 1 calc R . . C2 C 0.9941(8) 0.3216(8) 0.2123(6) 0.0488(17) Uani 1 1 d . . . C3 C 1.2377(9) 0.2463(10) 0.1610(7) 0.064(2) Uani 1 1 d . . . H3 H 1.3302 0.2464 0.1367 0.076 Uiso 1 1 calc R . . C4 C 1.2085(9) 0.1370(10) 0.1863(7) 0.067(2) Uani 1 1 d . . . H4 H 1.2767 0.0469 0.1839 0.080 Uiso 1 1 calc R . . C5 C 1.0897(9) 0.4964(9) 0.1891(7) 0.061(2) Uani 1 1 d . . . H5A H 1.1807 0.5024 0.1481 0.074 Uiso 1 1 calc R . . H5B H 1.0756 0.5111 0.2649 0.074 Uiso 1 1 calc R . . C6 C 0.9652(9) 0.6103(8) 0.1525(6) 0.0524(19) Uani 1 1 d . . . C7 C 0.9903(10) 0.7138(9) 0.0903(7) 0.063(2) Uani 1 1 d . . . H7 H 1.0849 0.7091 0.0658 0.075 Uiso 1 1 calc R . . C8 C 0.8776(10) 0.8233(9) 0.0641(7) 0.064(2) Uani 1 1 d . . . H8 H 0.8938 0.8949 0.0240 0.077 Uiso 1 1 calc R . . C9 C 0.7392(10) 0.8258(9) 0.0983(7) 0.062(2) Uani 1 1 d . . . H9 H 0.6597 0.8992 0.0824 0.074 Uiso 1 1 calc R . . C10 C 0.7227(8) 0.7167(7) 0.1563(6) 0.0470(17) Uani 1 1 d . . . H10 H 0.6309 0.7154 0.1755 0.056 Uiso 1 1 calc R . . C11 C 0.7398(8) 0.2874(8) 0.2824(5) 0.0460(17) Uani 1 1 d . . . C12 C 0.6220(11) 0.1564(9) 0.2890(7) 0.060(2) Uani 1 1 d . . . H12 H 0.5469 0.1313 0.2930 0.072 Uiso 1 1 calc R . . C13 C 0.7599(11) 0.0736(9) 0.2822(7) 0.063(2) Uani 1 1 d . . . H13 H 0.7993 -0.0210 0.2812 0.076 Uiso 1 1 calc R . . C14 C 0.4845(9) 0.4119(8) 0.2753(6) 0.0505(18) Uani 1 1 d . . . H14A H 0.3985 0.3926 0.2970 0.061 Uiso 1 1 calc R . . H14B H 0.5011 0.4356 0.1989 0.061 Uiso 1 1 calc R . . C15 C 0.4531(8) 0.5321(8) 0.3384(6) 0.0429(16) Uani 1 1 d . . . C16 C 0.3137(9) 0.6098(9) 0.3970(7) 0.058(2) Uani 1 1 d . . . H16 H 0.2388 0.5833 0.4036 0.070 Uiso 1 1 calc R . . C17 C 0.2840(9) 0.7269(10) 0.4461(7) 0.066(2) Uani 1 1 d . . . H17 H 0.1881 0.7832 0.4820 0.079 Uiso 1 1 calc R . . C18 C 0.3966(9) 0.7605(9) 0.4421(6) 0.060(2) Uani 1 1 d . . . H18 H 0.3788 0.8387 0.4760 0.072 Uiso 1 1 calc R . . C19 C 0.5364(8) 0.6756(8) 0.3866(6) 0.0501(17) Uani 1 1 d . . . H19 H 0.6139 0.6953 0.3864 0.060 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03269(18) 0.03311(18) 0.03802(18) -0.00243(10) -0.00700(11) -0.01015(12) F1 0.048(3) 0.062(3) 0.106(4) -0.012(3) -0.025(3) -0.005(2) F2 0.052(3) 0.061(4) 0.166(7) -0.010(4) -0.015(4) 0.001(3) F3 0.120(6) 0.113(6) 0.082(4) -0.044(4) -0.025(4) -0.016(4) F4 0.085(4) 0.087(4) 0.130(5) 0.041(4) -0.042(4) -0.046(4) F5 0.097(5) 0.105(5) 0.129(5) -0.023(4) -0.064(4) -0.023(4) F6 0.076(4) 0.071(4) 0.197(8) 0.031(5) 0.017(5) -0.029(3) F7 0.113(6) 0.136(6) 0.158(7) 0.059(5) -0.091(5) -0.074(5) F8 0.102(5) 0.135(7) 0.111(5) 0.030(5) -0.063(4) -0.037(5) F9 0.100(12) 0.13(3) 0.088(11) 0.016(11) 0.011(8) -0.053(14) F10 0.133(19) 0.089(11) 0.14(2) -0.031(11) -0.027(18) -0.047(11) F11 0.087(10) 0.14(3) 0.080(10) 0.032(12) -0.005(7) -0.020(11) F12 0.14(2) 0.086(10) 0.127(18) -0.011(10) -0.045(18) -0.049(11) F9' 0.105(15) 0.109(19) 0.125(15) -0.017(12) -0.009(11) -0.003(12) F10' 0.105(15) 0.106(14) 0.13(2) 0.040(14) -0.058(15) -0.079(13) F11' 0.126(15) 0.15(2) 0.090(15) -0.049(16) -0.012(12) -0.030(16) F12' 0.099(12) 0.085(13) 0.12(2) 0.029(14) -0.004(13) -0.058(10) N1 0.051(4) 0.050(4) 0.045(3) -0.009(3) -0.010(3) -0.006(3) N2 0.036(3) 0.063(4) 0.057(4) -0.007(3) -0.014(3) -0.013(3) N3 0.044(3) 0.047(4) 0.049(3) 0.000(3) -0.013(3) -0.025(3) N4 0.069(4) 0.034(3) 0.045(3) -0.001(3) -0.012(3) -0.014(3) N5 0.060(4) 0.043(4) 0.046(3) 0.001(3) -0.016(3) -0.028(3) N6 0.046(3) 0.035(3) 0.039(3) -0.004(2) -0.006(3) -0.015(3) P1 0.0441(11) 0.0415(11) 0.0630(13) 0.0004(9) -0.0146(10) -0.0133(9) P2 0.0583(13) 0.0625(14) 0.0590(13) 0.0075(11) -0.0199(11) -0.0297(11) C1 0.069(6) 0.044(5) 0.057(5) -0.006(4) -0.003(4) -0.003(4) C2 0.050(4) 0.044(4) 0.040(4) -0.002(3) -0.012(3) -0.009(3) C3 0.040(4) 0.072(6) 0.059(5) -0.016(4) -0.007(4) -0.006(4) C4 0.047(5) 0.064(6) 0.057(5) -0.017(4) -0.014(4) 0.010(4) C5 0.048(5) 0.067(6) 0.069(5) -0.002(4) -0.016(4) -0.023(4) C6 0.053(5) 0.055(5) 0.057(5) 0.004(4) -0.020(4) -0.028(4) C7 0.066(6) 0.070(6) 0.068(5) 0.010(4) -0.020(4) -0.044(5) C8 0.079(6) 0.060(6) 0.064(5) 0.015(4) -0.021(5) -0.042(5) C9 0.068(6) 0.056(5) 0.069(5) 0.010(4) -0.031(5) -0.027(4) C10 0.052(4) 0.041(4) 0.056(4) 0.009(3) -0.022(4) -0.024(3) C11 0.054(4) 0.043(4) 0.035(4) -0.002(3) -0.009(3) -0.016(3) C12 0.083(6) 0.050(5) 0.059(5) 0.005(4) -0.019(4) -0.040(5) C13 0.091(7) 0.039(5) 0.059(5) -0.001(4) -0.019(5) -0.028(5) C14 0.053(5) 0.050(5) 0.051(4) 0.000(3) -0.014(4) -0.024(4) C15 0.040(4) 0.054(5) 0.039(4) 0.006(3) -0.013(3) -0.023(3) C16 0.044(4) 0.069(6) 0.054(5) 0.003(4) -0.010(4) -0.019(4) C17 0.047(5) 0.075(6) 0.052(5) -0.008(4) -0.006(4) -0.006(4) C18 0.054(5) 0.060(5) 0.049(4) -0.017(4) -0.010(4) -0.006(4) C19 0.049(4) 0.050(5) 0.049(4) -0.005(3) -0.012(3) -0.019(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C11 1.932(7) . ? Pt1 C2 1.952(8) . ? Pt1 N3 2.101(6) . ? Pt1 N6 2.101(6) . ? F1 P1 1.597(5) . ? F2 P1 1.577(6) . ? F3 P1 1.554(7) . ? F4 P1 1.579(6) . ? F5 P1 1.601(7) . ? F6 P1 1.559(6) . ? F7 P2 1.563(6) . ? F8 P2 1.557(7) . ? F9 P2 1.557(14) . ? F10 P2 1.495(16) . ? F11 P2 1.577(14) . ? F12 P2 1.608(15) . ? F9' P2 1.620(18) . ? F10' P2 1.633(12) . ? F11' P2 1.507(16) . ? F12' P2 1.551(12) . ? N1 C2 1.362(10) . ? N1 C4 1.382(10) . ? N1 C1 1.444(10) . ? N2 C2 1.340(10) . ? N2 C3 1.371(11) . ? N2 C5 1.462(11) . ? N3 C6 1.330(9) . ? N3 C10 1.362(9) . ? N4 C11 1.379(9) . ? N4 C13 1.384(10) . ? N4 C1 1.441(11) . ? N5 C11 1.335(9) . ? N5 C12 1.394(9) . ? N5 C14 1.460(10) . ? N6 C19 1.342(9) . ? N6 C15 1.359(9) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C3 C4 1.333(13) . ? C3 H3 0.9300 . ? C4 H4 0.9300 . ? C5 C6 1.516(11) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.373(11) . ? C7 C8 1.364(12) . ? C7 H7 0.9300 . ? C8 C9 1.378(11) . ? C8 H8 0.9300 . ? C9 C10 1.370(10) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C12 C13 1.319(13) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.494(11) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.364(11) . ? C16 C17 1.371(12) . ? C16 H16 0.9300 . ? C17 C18 1.372(12) . ? C17 H17 0.9300 . ? C18 C19 1.374(11) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? 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 C11 Pt1 C2 89.3(3) . . ? C11 Pt1 N3 165.3(3) . . ? C2 Pt1 N3 90.7(3) . . ? C11 Pt1 N6 88.5(3) . . ? C2 Pt1 N6 169.5(2) . . ? N3 Pt1 N6 94.1(2) . . ? C2 N1 C4 109.7(7) . . ? C2 N1 C1 125.7(7) . . ? C4 N1 C1 121.5(7) . . ? C2 N2 C3 110.8(7) . . ? C2 N2 C5 123.2(7) . . ? C3 N2 C5 123.4(7) . . ? C6 N3 C10 116.5(6) . . ? C6 N3 Pt1 126.0(5) . . ? C10 N3 Pt1 115.9(4) . . ? C11 N4 C13 108.9(7) . . ? C11 N4 C1 125.9(7) . . ? C13 N4 C1 124.8(7) . . ? C11 N5 C12 110.6(7) . . ? C11 N5 C14 123.1(6) . . ? C12 N5 C14 125.2(6) . . ? C19 N6 C15 118.7(6) . . ? C19 N6 Pt1 117.3(5) . . ? C15 N6 Pt1 123.8(5) . . ? F3 P1 F6 96.1(5) . . ? F3 P1 F2 93.6(4) . . ? F6 P1 F2 91.1(4) . . ? F3 P1 F4 87.4(5) . . ? F6 P1 F4 176.3(5) . . ? F2 P1 F4 90.0(4) . . ? F3 P1 F1 87.8(4) . . ? F6 P1 F1 88.7(3) . . ? F2 P1 F1 178.6(4) . . ? F4 P1 F1 90.1(3) . . ? F3 P1 F5 174.5(5) . . ? F6 P1 F5 88.1(5) . . ? F2 P1 F5 89.8(4) . . ? F4 P1 F5 88.4(4) . . ? F1 P1 F5 88.8(3) . . ? F10 P2 F11' 133.7(13) . . ? F10 P2 F12' 133.8(14) . . ? F11' P2 F12' 91.9(13) . . ? F10 P2 F8 86.5(8) . . ? F11' P2 F8 85.3(9) . . ? F12' P2 F8 91.1(7) . . ? F10 P2 F9 92.0(14) . . ? F11' P2 F9 132.4(15) . . ? F12' P2 F9 41.8(9) . . ? F8 P2 F9 85.4(8) . . ? F10 P2 F7 92.4(8) . . ? F11' P2 F7 95.8(9) . . ? F12' P2 F7 89.3(7) . . ? F8 P2 F7 178.8(5) . . ? F9 P2 F7 94.2(8) . . ? F10 P2 F11 91.0(12) . . ? F11' P2 F11 44.4(10) . . ? F12' P2 F11 135.2(14) . . ? F8 P2 F11 94.1(7) . . ? F9 P2 F11 176.9(15) . . ? F7 P2 F11 86.4(7) . . ? F10 P2 F12 176.3(13) . . ? F11' P2 F12 50.0(10) . . ? F12' P2 F12 42.8(9) . . ? F8 P2 F12 94.7(7) . . ? F9 P2 F12 84.6(12) . . ? F7 P2 F12 86.4(7) . . ? F11 P2 F12 92.4(12) . . ? F10 P2 F9' 47.3(11) . . ? F11' P2 F9' 178.6(11) . . ? F12' P2 F9' 87.3(11) . . ? F8 P2 F9' 95.9(8) . . ? F9 P2 F9' 47.1(11) . . ? F7 P2 F9' 83.0(8) . . ? F11 P2 F9' 136.1(13) . . ? F12 P2 F9' 129.1(12) . . ? F10 P2 F10' 38.1(9) . . ? F11' P2 F10' 96.3(12) . . ? F12' P2 F10' 171.7(14) . . ? F8 P2 F10' 89.5(6) . . ? F9 P2 F10' 130.1(15) . . ? F7 P2 F10' 89.9(6) . . ? F11 P2 F10' 52.9(10) . . ? F12 P2 F10' 145.3(12) . . ? F9' P2 F10' 84.5(12) . . ? N4 C1 N1 112.0(7) . . ? N4 C1 H1A 109.2 . . ? N1 C1 H1A 109.2 . . ? N4 C1 H1B 109.2 . . ? N1 C1 H1B 109.2 . . ? H1A C1 H1B 107.9 . . ? N2 C2 N1 105.2(7) . . ? N2 C2 Pt1 126.4(6) . . ? N1 C2 Pt1 128.3(6) . . ? C4 C3 N2 107.4(8) . . ? C4 C3 H3 126.3 . . ? N2 C3 H3 126.3 . . ? C3 C4 N1 107.0(8) . . ? C3 C4 H4 126.5 . . ? N1 C4 H4 126.5 . . ? N2 C5 C6 115.9(7) . . ? N2 C5 H5A 108.3 . . ? C6 C5 H5A 108.3 . . ? N2 C5 H5B 108.3 . . ? C6 C5 H5B 108.3 . . ? H5A C5 H5B 107.4 . . ? N3 C6 C7 122.4(8) . . ? N3 C6 C5 118.2(7) . . ? C7 C6 C5 119.3(7) . . ? C8 C7 C6 120.4(8) . . ? C8 C7 H7 119.8 . . ? C6 C7 H7 119.8 . . ? C7 C8 C9 118.8(7) . . ? C7 C8 H8 120.6 . . ? C9 C8 H8 120.6 . . ? C10 C9 C8 117.8(8) . . ? C10 C9 H9 121.1 . . ? C8 C9 H9 121.1 . . ? N3 C10 C9 123.9(7) . . ? N3 C10 H10 118.0 . . ? C9 C10 H10 118.0 . . ? N5 C11 N4 105.3(6) . . ? N5 C11 Pt1 125.7(6) . . ? N4 C11 Pt1 127.9(6) . . ? C13 C12 N5 106.9(7) . . ? C13 C12 H12 126.5 . . ? N5 C12 H12 126.5 . . ? C12 C13 N4 108.2(7) . . ? C12 C13 H13 125.9 . . ? N4 C13 H13 125.9 . . ? N5 C14 C15 114.7(6) . . ? N5 C14 H14A 108.6 . . ? C15 C14 H14A 108.6 . . ? N5 C14 H14B 108.6 . . ? C15 C14 H14B 108.6 . . ? H14A C14 H14B 107.6 . . ? N6 C15 C16 120.8(7) . . ? N6 C15 C14 118.6(7) . . ? C16 C15 C14 120.5(7) . . ? C15 C16 C17 120.0(8) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C16 C17 C18 119.6(8) . . ? C16 C17 H17 120.2 . . ? C18 C17 H17 120.2 . . ? C17 C18 C19 118.3(8) . . ? C17 C18 H18 120.9 . . ? C19 C18 H18 120.9 . . ? N6 C19 C18 122.4(7) . . ? N6 C19 H19 118.8 . . ? C18 C19 H19 118.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 Pt1 N3 C6 -100.6(12) . . . . ? C2 Pt1 N3 C6 -11.0(6) . . . . ? N6 Pt1 N3 C6 159.6(6) . . . . ? C11 Pt1 N3 C10 64.9(12) . . . . ? C2 Pt1 N3 C10 154.6(6) . . . . ? N6 Pt1 N3 C10 -34.9(6) . . . . ? C11 Pt1 N6 C19 148.5(5) . . . . ? C2 Pt1 N6 C19 70.4(15) . . . . ? N3 Pt1 N6 C19 -46.0(5) . . . . ? C11 Pt1 N6 C15 -25.4(6) . . . . ? C2 Pt1 N6 C15 -103.5(14) . . . . ? N3 Pt1 N6 C15 140.1(5) . . . . ? C11 N4 C1 N1 -37.7(10) . . . . ? C13 N4 C1 N1 149.4(7) . . . . ? C2 N1 C1 N4 36.6(11) . . . . ? C4 N1 C1 N4 -165.4(7) . . . . ? C3 N2 C2 N1 -0.6(9) . . . . ? C5 N2 C2 N1 -162.5(7) . . . . ? C3 N2 C2 Pt1 175.6(6) . . . . ? C5 N2 C2 Pt1 13.8(10) . . . . ? C4 N1 C2 N2 1.1(8) . . . . ? C1 N1 C2 N2 161.2(7) . . . . ? C4 N1 C2 Pt1 -175.0(6) . . . . ? C1 N1 C2 Pt1 -14.9(11) . . . . ? C11 Pt1 C2 N2 178.5(7) . . . . ? N3 Pt1 C2 N2 13.2(7) . . . . ? N6 Pt1 C2 N2 -103.4(14) . . . . ? C11 Pt1 C2 N1 -6.1(7) . . . . ? N3 Pt1 C2 N1 -171.4(7) . . . . ? N6 Pt1 C2 N1 72.0(17) . . . . ? C2 N2 C3 C4 -0.2(9) . . . . ? C5 N2 C3 C4 161.7(8) . . . . ? N2 C3 C4 N1 0.9(9) . . . . ? C2 N1 C4 C3 -1.3(9) . . . . ? C1 N1 C4 C3 -162.4(8) . . . . ? C2 N2 C5 C6 -49.1(11) . . . . ? C3 N2 C5 C6 151.2(8) . . . . ? C10 N3 C6 C7 1.7(12) . . . . ? Pt1 N3 C6 C7 167.2(6) . . . . ? C10 N3 C6 C5 177.6(7) . . . . ? Pt1 N3 C6 C5 -16.9(10) . . . . ? N2 C5 C6 N3 49.1(11) . . . . ? N2 C5 C6 C7 -134.8(8) . . . . ? N3 C6 C7 C8 1.5(14) . . . . ? C5 C6 C7 C8 -174.3(8) . . . . ? C6 C7 C8 C9 -2.1(14) . . . . ? C7 C8 C9 C10 -0.5(13) . . . . ? C6 N3 C10 C9 -4.6(11) . . . . ? Pt1 N3 C10 C9 -171.6(6) . . . . ? C8 C9 C10 N3 4.0(13) . . . . ? C12 N5 C11 N4 0.7(8) . . . . ? C14 N5 C11 N4 -167.9(6) . . . . ? C12 N5 C11 Pt1 169.4(5) . . . . ? C14 N5 C11 Pt1 0.8(10) . . . . ? C13 N4 C11 N5 -1.0(8) . . . . ? C1 N4 C11 N5 -174.9(7) . . . . ? C13 N4 C11 Pt1 -169.3(5) . . . . ? C1 N4 C11 Pt1 16.8(10) . . . . ? C2 Pt1 C11 N5 -160.9(6) . . . . ? N3 Pt1 C11 N5 -71.1(13) . . . . ? N6 Pt1 C11 N5 29.4(6) . . . . ? C2 Pt1 C11 N4 5.3(6) . . . . ? N3 Pt1 C11 N4 95.1(12) . . . . ? N6 Pt1 C11 N4 -164.4(6) . . . . ? C11 N5 C12 C13 -0.1(9) . . . . ? C14 N5 C12 C13 168.2(7) . . . . ? N5 C12 C13 N4 -0.5(9) . . . . ? C11 N4 C13 C12 0.9(9) . . . . ? C1 N4 C13 C12 174.9(7) . . . . ? C11 N5 C14 C15 -47.5(9) . . . . ? C12 N5 C14 C15 145.7(7) . . . . ? C19 N6 C15 C16 0.6(10) . . . . ? Pt1 N6 C15 C16 174.4(5) . . . . ? C19 N6 C15 C14 178.0(6) . . . . ? Pt1 N6 C15 C14 -8.1(9) . . . . ? N5 C14 C15 N6 49.0(9) . . . . ? N5 C14 C15 C16 -133.5(7) . . . . ? N6 C15 C16 C17 3.5(12) . . . . ? C14 C15 C16 C17 -173.9(7) . . . . ? C15 C16 C17 C18 -4.3(13) . . . . ? C16 C17 C18 C19 1.1(12) . . . . ? C15 N6 C19 C18 -4.0(11) . . . . ? Pt1 N6 C19 C18 -178.2(6) . . . . ? C17 C18 C19 N6 3.1(12) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.544 _refine_diff_density_min -2.011 _refine_diff_density_rms 0.143 #===END data_090423b _database_code_depnum_ccdc_archive 'CCDC 755671' #TrackingRef 'CIFs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H12 F12 N8 P2 Pt' _chemical_formula_weight 789.36 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' 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 8.5660(10) _cell_length_b 9.6061(12) _cell_length_c 14.5319(16) _cell_angle_alpha 78.9450(10) _cell_angle_beta 81.359(2) _cell_angle_gamma 74.9860(10) _cell_volume 1127.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 2827 _cell_measurement_theta_min 2.476 _cell_measurement_theta_max 25.517 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.326 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 748 _exptl_absorpt_coefficient_mu 6.490 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1811 _exptl_absorpt_correction_T_max 0.3568 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5859 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_sigmaI/netI 0.0853 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 25.02 _reflns_number_total 3915 _reflns_number_gt 3233 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0588P)^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 3915 _refine_ls_number_parameters 343 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0597 _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.1194 _refine_ls_wR_factor_gt 0.1128 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.03961(4) 0.49637(4) 0.24451(2) 0.03071(15) Uani 1 1 d . . . F1 F 0.7683(10) 0.1319(11) 0.9008(5) 0.089(3) Uani 1 1 d . . . F2 F 0.6608(10) 0.0889(10) 0.7118(5) 0.085(2) Uani 1 1 d . . . F3 F 0.8655(12) 0.1610(12) 0.7490(6) 0.108(3) Uani 1 1 d . . . F4 F 0.6047(15) 0.2680(11) 0.7975(7) 0.138(5) Uani 1 1 d . . . F5 F 0.5689(12) 0.0526(13) 0.8661(7) 0.118(4) Uani 1 1 d . . . F6 F 0.8209(13) -0.0501(10) 0.8161(6) 0.112(3) Uani 1 1 d . . . F7 F 0.3655(11) 0.8127(9) 0.7800(5) 0.088(3) Uani 1 1 d . . . F8 F 0.3715(10) 0.7277(10) 0.5799(5) 0.085(2) Uani 1 1 d . . . F9 F 0.4298(10) 0.9113(8) 0.6324(6) 0.082(2) Uani 1 1 d . . . F10 F 0.1882(9) 0.8610(9) 0.6719(6) 0.084(2) Uani 1 1 d . . . F11 F 0.3052(9) 0.6281(8) 0.7261(5) 0.074(2) Uani 1 1 d . . . F12 F 0.5500(8) 0.6755(8) 0.6875(6) 0.082(2) Uani 1 1 d . . . N1 N -0.2382(10) 0.7067(9) 0.3278(6) 0.040(2) Uani 1 1 d . . . N2 N -0.1545(10) 0.5031(9) 0.4182(5) 0.0384(19) Uani 1 1 d . . . N3 N 0.0651(9) 0.3271(8) 0.3635(5) 0.0339(18) Uani 1 1 d . . . N4 N -0.0655(11) 0.2864(10) 0.5205(6) 0.044(2) Uani 1 1 d . . . N5 N -0.1544(10) 0.7864(9) 0.1628(6) 0.043(2) Uani 1 1 d . . . N6 N 0.0272(10) 0.6731(9) 0.0652(6) 0.040(2) Uani 1 1 d . . . N7 N 0.1963(9) 0.4493(9) 0.1187(5) 0.0333(18) Uani 1 1 d . . . N8 N 0.2200(12) 0.5597(11) -0.0445(6) 0.052(2) Uani 1 1 d . . . P1 P 0.7142(4) 0.1131(3) 0.8056(2) 0.0453(7) Uani 1 1 d . . . P2 P 0.3675(3) 0.7676(3) 0.6806(2) 0.0409(6) Uani 1 1 d . . . C1 C -0.2435(13) 0.8304(12) 0.2506(7) 0.048(3) Uani 1 1 d . . . H1A H -0.3559 0.8760 0.2403 0.057 Uiso 1 1 calc R . . H1B H -0.1975 0.9023 0.2685 0.057 Uiso 1 1 calc R . . C2 C -0.1252(12) 0.5831(11) 0.3331(7) 0.035(2) Uani 1 1 d . . . C3 C -0.2904(13) 0.5801(13) 0.4691(8) 0.047(3) Uani 1 1 d . . . H3 H -0.3360 0.5494 0.5294 0.057 Uiso 1 1 calc R . . C4 C -0.3419(13) 0.7080(13) 0.4127(8) 0.050(3) Uani 1 1 d . . . H4 H -0.4298 0.7834 0.4273 0.060 Uiso 1 1 calc R . . C5 C -0.0487(11) 0.3651(11) 0.4381(7) 0.035(2) Uani 1 1 d . . . C6 C 0.0391(13) 0.1540(12) 0.5340(7) 0.045(3) Uani 1 1 d . . . H6 H 0.0318 0.0949 0.5924 0.054 Uiso 1 1 calc R . . C7 C 0.1562(13) 0.1036(13) 0.4644(8) 0.048(3) Uani 1 1 d . . . H7 H 0.2262 0.0116 0.4743 0.057 Uiso 1 1 calc R . . C8 C 0.1654(12) 0.1961(11) 0.3786(7) 0.040(2) Uani 1 1 d . . . H8 H 0.2440 0.1653 0.3304 0.048 Uiso 1 1 calc R . . C9 C -0.0336(11) 0.6646(10) 0.1573(6) 0.032(2) Uani 1 1 d . . . C10 C -0.0519(14) 0.8013(12) 0.0136(8) 0.049(3) Uani 1 1 d . . . H10 H -0.0314 0.8332 -0.0506 0.059 Uiso 1 1 calc R . . C11 C -0.1630(14) 0.8698(13) 0.0741(8) 0.054(3) Uani 1 1 d . . . H11 H -0.2351 0.9596 0.0593 0.064 Uiso 1 1 calc R . . C12 C 0.1550(12) 0.5569(11) 0.0426(7) 0.037(2) Uani 1 1 d . . . C13 C 0.3434(15) 0.4473(14) -0.0607(8) 0.055(3) Uani 1 1 d . . . H13 H 0.3945 0.4454 -0.1218 0.065 Uiso 1 1 calc R . . C14 C 0.3996(15) 0.3321(14) 0.0100(8) 0.056(3) Uani 1 1 d . . . H14 H 0.4866 0.2550 -0.0029 0.067 Uiso 1 1 calc R . . C15 C 0.3199(13) 0.3375(12) 0.1005(7) 0.044(3) Uani 1 1 d . . . H15 H 0.3534 0.2619 0.1491 0.053 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0370(2) 0.0294(2) 0.0253(2) -0.00180(14) -0.00135(15) -0.01019(15) F1 0.104(6) 0.131(8) 0.051(5) -0.023(5) -0.016(4) -0.049(6) F2 0.089(6) 0.112(7) 0.060(5) -0.027(5) -0.030(4) -0.012(5) F3 0.112(7) 0.155(9) 0.080(6) -0.022(6) 0.022(5) -0.087(7) F4 0.198(12) 0.092(7) 0.082(7) -0.029(6) -0.013(7) 0.050(7) F5 0.103(7) 0.182(11) 0.082(7) -0.005(7) 0.011(5) -0.077(8) F6 0.140(9) 0.083(6) 0.095(7) -0.005(5) -0.029(6) 0.007(6) F7 0.122(7) 0.094(6) 0.059(5) -0.025(4) -0.019(5) -0.027(5) F8 0.105(6) 0.107(6) 0.052(5) -0.029(4) -0.002(4) -0.032(5) F9 0.089(6) 0.057(5) 0.102(6) 0.015(4) -0.013(5) -0.039(4) F10 0.051(4) 0.082(6) 0.105(7) -0.005(5) -0.011(4) 0.004(4) F11 0.083(5) 0.058(4) 0.085(5) 0.008(4) -0.005(4) -0.039(4) F12 0.049(4) 0.064(5) 0.128(7) -0.011(5) -0.022(4) -0.001(4) N1 0.037(5) 0.042(5) 0.042(5) -0.009(4) -0.004(4) -0.011(4) N2 0.043(5) 0.045(5) 0.030(5) -0.012(4) 0.001(4) -0.014(4) N3 0.036(4) 0.034(4) 0.032(5) -0.008(4) -0.001(4) -0.008(4) N4 0.048(5) 0.057(6) 0.031(5) -0.002(4) 0.000(4) -0.024(5) N5 0.049(5) 0.039(5) 0.042(5) 0.003(4) -0.014(4) -0.013(4) N6 0.047(5) 0.043(5) 0.032(5) 0.004(4) -0.009(4) -0.017(4) N7 0.044(5) 0.044(5) 0.016(4) -0.005(3) -0.001(3) -0.019(4) N8 0.062(6) 0.060(6) 0.031(5) 0.000(4) 0.000(4) -0.021(5) P1 0.0464(16) 0.0557(18) 0.0349(15) -0.0069(13) -0.0027(12) -0.0154(14) P2 0.0435(15) 0.0421(15) 0.0385(16) -0.0020(12) -0.0052(12) -0.0154(12) C1 0.049(6) 0.042(6) 0.048(7) -0.003(5) -0.009(5) -0.004(5) C2 0.043(6) 0.038(5) 0.032(5) -0.013(4) -0.002(4) -0.019(5) C3 0.044(6) 0.054(7) 0.042(6) -0.014(5) 0.007(5) -0.011(5) C4 0.042(6) 0.053(7) 0.051(7) -0.015(6) 0.004(5) -0.007(5) C5 0.038(5) 0.041(6) 0.030(5) -0.010(4) 0.003(4) -0.019(5) C6 0.051(7) 0.051(7) 0.034(6) 0.004(5) -0.003(5) -0.024(5) C7 0.050(6) 0.048(6) 0.048(7) 0.001(5) -0.012(5) -0.019(5) C8 0.038(6) 0.044(6) 0.039(6) -0.004(5) 0.000(5) -0.017(5) C9 0.038(5) 0.032(5) 0.029(5) -0.005(4) -0.004(4) -0.012(4) C10 0.052(7) 0.053(7) 0.038(6) 0.011(5) -0.015(5) -0.012(5) C11 0.052(7) 0.051(7) 0.053(8) 0.014(6) -0.019(6) -0.014(6) C12 0.048(6) 0.043(6) 0.026(5) -0.001(4) -0.007(4) -0.024(5) C13 0.066(8) 0.072(8) 0.028(6) -0.008(6) 0.008(5) -0.027(7) C14 0.065(8) 0.060(8) 0.042(7) -0.013(6) 0.004(6) -0.015(6) C15 0.052(7) 0.045(6) 0.038(6) -0.006(5) 0.004(5) -0.020(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C9 1.881(9) . ? Pt1 C2 1.898(10) . ? Pt1 N3 2.129(8) . ? Pt1 N7 2.148(7) . ? F1 P1 1.580(7) . ? F2 P1 1.576(7) . ? F3 P1 1.552(8) . ? F4 P1 1.533(9) . ? F5 P1 1.585(9) . ? F6 P1 1.588(9) . ? F7 P2 1.581(7) . ? F8 P2 1.577(7) . ? F9 P2 1.606(7) . ? F10 P2 1.576(7) . ? F11 P2 1.563(7) . ? F12 P2 1.591(7) . ? N1 C2 1.321(12) . ? N1 C4 1.408(13) . ? N1 C1 1.466(13) . ? N2 C2 1.351(12) . ? N2 C3 1.398(13) . ? N2 C5 1.404(13) . ? N3 C8 1.327(13) . ? N3 C5 1.382(12) . ? N4 C5 1.297(12) . ? N4 C6 1.351(14) . ? N5 C9 1.353(12) . ? N5 C11 1.383(13) . ? N5 C1 1.461(13) . ? N6 C9 1.356(12) . ? N6 C10 1.380(13) . ? N6 C12 1.397(13) . ? N7 C15 1.334(13) . ? N7 C12 1.381(12) . ? N8 C12 1.303(13) . ? N8 C13 1.330(15) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C3 C4 1.348(16) . ? C3 H3 0.9300 . ? C4 H4 0.9300 . ? C6 C7 1.377(15) . ? C6 H6 0.9300 . ? C7 C8 1.390(14) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C10 C11 1.325(16) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C13 C14 1.396(16) . ? C13 H13 0.9300 . ? C14 C15 1.392(15) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? 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 C9 Pt1 C2 86.5(4) . . ? C9 Pt1 N3 165.3(4) . . ? C2 Pt1 N3 79.2(4) . . ? C9 Pt1 N7 78.0(4) . . ? C2 Pt1 N7 164.5(4) . . ? N3 Pt1 N7 116.1(3) . . ? C2 N1 C4 109.3(9) . . ? C2 N1 C1 125.4(9) . . ? C4 N1 C1 125.0(9) . . ? C2 N2 C3 109.9(9) . . ? C2 N2 C5 116.8(8) . . ? C3 N2 C5 133.3(9) . . ? C8 N3 C5 115.8(8) . . ? C8 N3 Pt1 132.9(7) . . ? C5 N3 Pt1 111.2(6) . . ? C5 N4 C6 116.3(9) . . ? C9 N5 C11 108.6(9) . . ? C9 N5 C1 124.8(8) . . ? C11 N5 C1 126.1(9) . . ? C9 N6 C10 110.4(9) . . ? C9 N6 C12 115.9(8) . . ? C10 N6 C12 133.7(9) . . ? C15 N7 C12 115.6(8) . . ? C15 N7 Pt1 132.9(7) . . ? C12 N7 Pt1 111.5(6) . . ? C12 N8 C13 115.6(10) . . ? F4 P1 F3 94.8(7) . . ? F4 P1 F2 91.5(5) . . ? F3 P1 F2 90.1(5) . . ? F4 P1 F1 90.1(6) . . ? F3 P1 F1 90.8(5) . . ? F2 P1 F1 178.1(5) . . ? F4 P1 F5 89.5(7) . . ? F3 P1 F5 175.6(6) . . ? F2 P1 F5 91.0(5) . . ? F1 P1 F5 88.0(5) . . ? F4 P1 F6 177.5(7) . . ? F3 P1 F6 87.7(6) . . ? F2 P1 F6 88.3(5) . . ? F1 P1 F6 90.1(5) . . ? F5 P1 F6 88.0(6) . . ? F11 P2 F10 91.2(4) . . ? F11 P2 F8 89.6(5) . . ? F10 P2 F8 89.0(5) . . ? F11 P2 F7 92.4(5) . . ? F10 P2 F7 90.9(5) . . ? F8 P2 F7 178.0(5) . . ? F11 P2 F12 89.8(4) . . ? F10 P2 F12 178.7(5) . . ? F8 P2 F12 90.4(5) . . ? F7 P2 F12 89.7(5) . . ? F11 P2 F9 179.0(5) . . ? F10 P2 F9 88.2(5) . . ? F8 P2 F9 89.6(5) . . ? F7 P2 F9 88.4(5) . . ? F12 P2 F9 90.7(4) . . ? N5 C1 N1 112.3(8) . . ? N5 C1 H1A 109.1 . . ? N1 C1 H1A 109.1 . . ? N5 C1 H1B 109.1 . . ? N1 C1 H1B 109.1 . . ? H1A C1 H1B 107.9 . . ? N1 C2 N2 107.4(8) . . ? N1 C2 Pt1 133.4(8) . . ? N2 C2 Pt1 118.7(7) . . ? C4 C3 N2 105.8(10) . . ? C4 C3 H3 127.1 . . ? N2 C3 H3 127.1 . . ? C3 C4 N1 107.6(10) . . ? C3 C4 H4 126.2 . . ? N1 C4 H4 126.2 . . ? N4 C5 N3 126.5(9) . . ? N4 C5 N2 119.7(9) . . ? N3 C5 N2 113.8(8) . . ? N4 C6 C7 122.4(10) . . ? N4 C6 H6 118.8 . . ? C7 C6 H6 118.8 . . ? C6 C7 C8 117.2(10) . . ? C6 C7 H7 121.4 . . ? C8 C7 H7 121.4 . . ? N3 C8 C7 121.8(10) . . ? N3 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? N5 C9 N6 105.8(8) . . ? N5 C9 Pt1 133.3(7) . . ? N6 C9 Pt1 120.6(7) . . ? C11 C10 N6 106.1(10) . . ? C11 C10 H10 126.9 . . ? N6 C10 H10 126.9 . . ? C10 C11 N5 109.1(10) . . ? C10 C11 H11 125.5 . . ? N5 C11 H11 125.5 . . ? N8 C12 N7 127.6(10) . . ? N8 C12 N6 118.8(9) . . ? N7 C12 N6 113.7(8) . . ? N8 C13 C14 122.8(10) . . ? N8 C13 H13 118.6 . . ? C14 C13 H13 118.6 . . ? C15 C14 C13 117.2(11) . . ? C15 C14 H14 121.4 . . ? C13 C14 H14 121.4 . . ? N7 C15 C14 121.1(10) . . ? N7 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 Pt1 N3 C8 166.8(12) . . . . ? C2 Pt1 N3 C8 -178.9(9) . . . . ? N7 Pt1 N3 C8 3.5(9) . . . . ? C9 Pt1 N3 C5 -12.6(15) . . . . ? C2 Pt1 N3 C5 1.7(6) . . . . ? N7 Pt1 N3 C5 -175.9(5) . . . . ? C9 Pt1 N7 C15 177.5(9) . . . . ? C2 Pt1 N7 C15 -177.7(11) . . . . ? N3 Pt1 N7 C15 -6.7(9) . . . . ? C9 Pt1 N7 C12 -4.2(6) . . . . ? C2 Pt1 N7 C12 0.6(14) . . . . ? N3 Pt1 N7 C12 171.5(5) . . . . ? C9 N5 C1 N1 -23.1(13) . . . . ? C11 N5 C1 N1 166.2(9) . . . . ? C2 N1 C1 N5 23.6(13) . . . . ? C4 N1 C1 N5 -164.2(8) . . . . ? C4 N1 C2 N2 1.2(10) . . . . ? C1 N1 C2 N2 174.4(8) . . . . ? C4 N1 C2 Pt1 172.7(7) . . . . ? C1 N1 C2 Pt1 -14.1(14) . . . . ? C3 N2 C2 N1 -0.7(10) . . . . ? C5 N2 C2 N1 179.1(7) . . . . ? C3 N2 C2 Pt1 -173.7(6) . . . . ? C5 N2 C2 Pt1 6.1(10) . . . . ? C9 Pt1 C2 N1 1.4(9) . . . . ? N3 Pt1 C2 N1 -175.0(9) . . . . ? N7 Pt1 C2 N1 -3.3(18) . . . . ? C9 Pt1 C2 N2 172.2(7) . . . . ? N3 Pt1 C2 N2 -4.2(7) . . . . ? N7 Pt1 C2 N2 167.5(9) . . . . ? C2 N2 C3 C4 -0.1(11) . . . . ? C5 N2 C3 C4 -179.8(9) . . . . ? N2 C3 C4 N1 0.8(12) . . . . ? C2 N1 C4 C3 -1.2(12) . . . . ? C1 N1 C4 C3 -174.5(9) . . . . ? C6 N4 C5 N3 -0.1(14) . . . . ? C6 N4 C5 N2 179.1(8) . . . . ? C8 N3 C5 N4 0.6(13) . . . . ? Pt1 N3 C5 N4 -179.9(7) . . . . ? C8 N3 C5 N2 -178.6(8) . . . . ? Pt1 N3 C5 N2 0.9(9) . . . . ? C2 N2 C5 N4 176.4(8) . . . . ? C3 N2 C5 N4 -3.8(15) . . . . ? C2 N2 C5 N3 -4.3(11) . . . . ? C3 N2 C5 N3 175.5(9) . . . . ? C5 N4 C6 C7 -0.8(14) . . . . ? N4 C6 C7 C8 1.1(15) . . . . ? C5 N3 C8 C7 -0.2(13) . . . . ? Pt1 N3 C8 C7 -179.5(7) . . . . ? C6 C7 C8 N3 -0.6(15) . . . . ? C11 N5 C9 N6 -1.6(10) . . . . ? C1 N5 C9 N6 -173.6(9) . . . . ? C11 N5 C9 Pt1 -174.7(8) . . . . ? C1 N5 C9 Pt1 13.3(15) . . . . ? C10 N6 C9 N5 1.6(10) . . . . ? C12 N6 C9 N5 -179.9(8) . . . . ? C10 N6 C9 Pt1 175.8(7) . . . . ? C12 N6 C9 Pt1 -5.7(11) . . . . ? C2 Pt1 C9 N5 -1.0(9) . . . . ? N3 Pt1 C9 N5 13.0(19) . . . . ? N7 Pt1 C9 N5 177.7(10) . . . . ? C2 Pt1 C9 N6 -173.4(7) . . . . ? N3 Pt1 C9 N6 -159.3(9) . . . . ? N7 Pt1 C9 N6 5.4(7) . . . . ? C9 N6 C10 C11 -1.1(12) . . . . ? C12 N6 C10 C11 -179.2(10) . . . . ? N6 C10 C11 N5 0.1(12) . . . . ? C9 N5 C11 C10 0.9(12) . . . . ? C1 N5 C11 C10 172.8(10) . . . . ? C13 N8 C12 N7 -2.0(15) . . . . ? C13 N8 C12 N6 178.5(9) . . . . ? C15 N7 C12 N8 1.7(14) . . . . ? Pt1 N7 C12 N8 -176.9(8) . . . . ? C15 N7 C12 N6 -178.8(8) . . . . ? Pt1 N7 C12 N6 2.6(9) . . . . ? C9 N6 C12 N8 -179.0(8) . . . . ? C10 N6 C12 N8 -1.0(16) . . . . ? C9 N6 C12 N7 1.4(11) . . . . ? C10 N6 C12 N7 179.5(9) . . . . ? C12 N8 C13 C14 0.8(16) . . . . ? N8 C13 C14 C15 0.5(17) . . . . ? C12 N7 C15 C14 -0.2(14) . . . . ? Pt1 N7 C15 C14 178.0(7) . . . . ? C13 C14 C15 N7 -0.8(16) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.658 _refine_diff_density_min -2.756 _refine_diff_density_rms 0.208 #===END data_090515b _database_code_depnum_ccdc_archive 'CCDC 755672' #TrackingRef 'CIFs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H34 F12 N14 P2 Pt' _chemical_formula_weight 1171.82 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' 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 8.4356(9) _cell_length_b 11.5167(11) _cell_length_c 12.5996(14) _cell_angle_alpha 107.890(2) _cell_angle_beta 102.8040(10) _cell_angle_gamma 100.0300(10) _cell_volume 1096.5(2) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.775 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 576 _exptl_absorpt_coefficient_mu 3.372 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2889 _exptl_absorpt_correction_T_max 0.4117 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5772 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0416 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _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 1.78 _diffrn_reflns_theta_max 25.02 _reflns_number_total 3814 _reflns_number_gt 3809 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0664P)^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 SHELXL _refine_ls_extinction_coef 0.0197(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3814 _refine_ls_number_parameters 306 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0354 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0901 _refine_ls_wR_factor_gt 0.0901 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.0000 0.0000 1.0000 0.02572(14) Uani 1 2 d S . . P1 P 0.6210(2) 0.34044(16) 0.59030(14) 0.0494(4) Uani 1 1 d . . . F1 F 0.5376(9) 0.1946(5) 0.5552(5) 0.111(2) Uani 1 1 d . . . F2 F 0.7076(7) 0.4848(4) 0.6271(5) 0.0919(15) Uani 1 1 d . . . F3 F 0.7739(7) 0.3309(5) 0.6830(5) 0.0950(17) Uani 1 1 d . . . F4 F 0.5303(7) 0.3740(6) 0.6879(5) 0.0979(17) Uani 1 1 d . . . F5 F 0.4672(8) 0.3520(7) 0.5006(5) 0.129(3) Uani 1 1 d . . . F6 F 0.7120(9) 0.3107(7) 0.4934(5) 0.123(2) Uani 1 1 d . . . N1 N -0.1266(5) -0.0780(4) 0.7424(4) 0.0329(9) Uani 1 1 d . . . N2 N -0.0219(5) 0.1224(4) 0.8081(4) 0.0344(9) Uani 1 1 d . . . N3 N 0.1746(7) 0.3073(5) 0.8412(5) 0.0475(12) Uani 1 1 d . . . N4 N 0.2791(5) 0.2086(4) 1.1816(4) 0.0299(9) Uani 1 1 d . . . N5 N 0.3642(5) 0.1574(4) 1.0304(4) 0.0298(9) Uani 1 1 d . . . N6 N 0.3062(7) -0.0304(5) 0.8536(5) 0.0519(13) Uani 1 1 d . . . N7 N 0.1154(8) 0.6249(8) 0.7441(8) 0.085(2) Uani 1 1 d . . . C1 C -0.1745(7) -0.2057(5) 0.7406(4) 0.0355(11) Uani 1 1 d . . . H1A H -0.0747 -0.2327 0.7661 0.043 Uiso 1 1 calc R . . H1B H -0.2368 -0.2629 0.6619 0.043 Uiso 1 1 calc R . . C2 C -0.0479(6) 0.0222(5) 0.8423(4) 0.0293(10) Uani 1 1 d . . . C3 C -0.0802(8) 0.0834(6) 0.6872(5) 0.0464(14) Uani 1 1 d . . . H3 H -0.0743 0.1346 0.6429 0.056 Uiso 1 1 calc R . . C4 C -0.1458(8) -0.0407(6) 0.6469(5) 0.0447(13) Uani 1 1 d . . . H4 H -0.1954 -0.0928 0.5692 0.054 Uiso 1 1 calc R . . C5 C 0.0662(7) 0.2507(5) 0.8829(5) 0.0367(12) Uani 1 1 d . . . C6 C 0.0366(8) 0.3044(5) 0.9881(5) 0.0441(13) Uani 1 1 d . . . H6 H -0.0456 0.2611 1.0107 0.053 Uiso 1 1 calc R . . C7 C 0.1336(9) 0.4251(6) 1.0588(6) 0.0553(17) Uani 1 1 d . . . H7 H 0.1203 0.4646 1.1315 0.066 Uiso 1 1 calc R . . C8 C 0.2507(9) 0.4855(6) 1.0187(7) 0.063(2) Uani 1 1 d . . . H8 H 0.3183 0.5664 1.0646 0.076 Uiso 1 1 calc R . . C9 C 0.2663(9) 0.4250(6) 0.9103(7) 0.0581(17) Uani 1 1 d . . . H9 H 0.3437 0.4675 0.8837 0.070 Uiso 1 1 calc R . . C10 C 0.2309(6) 0.1260(4) 1.0705(4) 0.0278(10) Uani 1 1 d . . . C11 C 0.4875(7) 0.2594(5) 1.1162(5) 0.0387(12) Uani 1 1 d . . . H11 H 0.5889 0.2985 1.1092 0.046 Uiso 1 1 calc R . . C12 C 0.4340(7) 0.2912(5) 1.2106(5) 0.0376(12) Uani 1 1 d . . . H12 H 0.4902 0.3562 1.2817 0.045 Uiso 1 1 calc R . . C13 C 0.3863(6) 0.0951(5) 0.9182(5) 0.0331(11) Uani 1 1 d . . . C14 C 0.4938(7) 0.1687(5) 0.8888(5) 0.0373(12) Uani 1 1 d . . . H14 H 0.5476 0.2520 0.9372 0.045 Uiso 1 1 calc R . . C15 C 0.5210(10) 0.1178(7) 0.7870(7) 0.0628(19) Uani 1 1 d . . . H15 H 0.5992 0.1668 0.7659 0.075 Uiso 1 1 calc R . . C16 C 0.4410(10) -0.0014(7) 0.7121(6) 0.0633(19) Uani 1 1 d . . . H16 H 0.4577 -0.0314 0.6391 0.076 Uiso 1 1 calc R . . C17 C 0.3338(9) -0.0777(6) 0.7467(6) 0.0524(15) Uani 1 1 d . . . H17 H 0.2803 -0.1609 0.6978 0.063 Uiso 1 1 calc R . . C18 C 0.1217(8) 0.5354(8) 0.6792(8) 0.0618(19) Uani 1 1 d . . . C19 C 0.1328(12) 0.4190(9) 0.5964(9) 0.084(3) Uani 1 1 d . . . H19A H 0.1961 0.3764 0.6377 0.126 Uiso 1 1 calc R . . H19B H 0.1881 0.4387 0.5428 0.126 Uiso 1 1 calc R . . H19C H 0.0216 0.3652 0.5541 0.126 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02340(17) 0.01865(17) 0.02496(18) 0.00309(11) 0.00079(10) -0.00291(10) P1 0.0456(9) 0.0492(9) 0.0371(8) 0.0074(7) 0.0032(7) -0.0020(7) F1 0.143(5) 0.060(3) 0.081(4) 0.000(3) 0.022(3) -0.034(3) F2 0.110(4) 0.055(3) 0.093(4) 0.028(3) 0.012(3) -0.002(3) F3 0.089(4) 0.078(3) 0.095(4) 0.021(3) -0.011(3) 0.030(3) F4 0.089(4) 0.116(4) 0.082(3) 0.017(3) 0.044(3) 0.019(3) F5 0.087(4) 0.171(7) 0.091(4) 0.055(4) -0.034(3) 0.003(4) F6 0.125(5) 0.130(5) 0.084(4) -0.005(4) 0.063(4) -0.004(4) N1 0.032(2) 0.031(2) 0.025(2) 0.0048(18) 0.0010(17) -0.0002(18) N2 0.036(2) 0.030(2) 0.032(2) 0.0113(19) 0.0049(18) 0.0012(18) N3 0.048(3) 0.038(3) 0.052(3) 0.023(2) 0.006(2) -0.002(2) N4 0.028(2) 0.024(2) 0.030(2) 0.0069(17) 0.0032(17) -0.0011(17) N5 0.025(2) 0.022(2) 0.035(2) 0.0090(17) 0.0045(17) -0.0025(16) N6 0.053(3) 0.043(3) 0.055(3) 0.012(2) 0.016(3) 0.011(2) N7 0.044(4) 0.075(5) 0.118(7) 0.027(5) 0.008(4) 0.005(3) C1 0.038(3) 0.027(3) 0.029(3) 0.003(2) 0.005(2) -0.003(2) C2 0.032(3) 0.025(2) 0.025(2) 0.010(2) 0.002(2) 0.000(2) C3 0.056(4) 0.044(3) 0.031(3) 0.017(3) 0.003(3) 0.002(3) C4 0.048(3) 0.046(3) 0.026(3) 0.007(2) 0.003(2) 0.000(3) C5 0.038(3) 0.026(3) 0.038(3) 0.013(2) 0.000(2) 0.004(2) C6 0.049(3) 0.035(3) 0.042(3) 0.012(3) 0.006(3) 0.007(3) C7 0.060(4) 0.035(3) 0.050(4) 0.003(3) -0.002(3) 0.009(3) C8 0.063(4) 0.028(3) 0.072(5) 0.012(3) -0.011(4) -0.002(3) C9 0.055(4) 0.039(3) 0.072(5) 0.028(3) 0.005(3) -0.004(3) C10 0.029(2) 0.020(2) 0.026(2) 0.0027(19) 0.0001(19) 0.0047(19) C11 0.026(3) 0.031(3) 0.046(3) 0.010(2) 0.002(2) -0.009(2) C12 0.034(3) 0.025(3) 0.036(3) 0.004(2) -0.004(2) -0.006(2) C13 0.033(3) 0.028(3) 0.037(3) 0.012(2) 0.009(2) 0.007(2) C14 0.043(3) 0.025(2) 0.042(3) 0.011(2) 0.019(2) -0.002(2) C15 0.069(5) 0.059(4) 0.063(4) 0.022(4) 0.035(4) 0.003(4) C16 0.078(5) 0.059(4) 0.048(4) 0.013(3) 0.028(4) 0.009(4) C17 0.058(4) 0.043(3) 0.048(4) 0.004(3) 0.019(3) 0.013(3) C18 0.034(3) 0.068(5) 0.079(5) 0.033(4) 0.005(3) 0.004(3) C19 0.070(5) 0.093(7) 0.091(6) 0.030(5) 0.031(5) 0.022(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C10 2.036(5) . ? Pt1 C10 2.036(5) 2_557 ? Pt1 C2 2.041(5) . ? Pt1 C2 2.041(5) 2_557 ? P1 F6 1.564(5) . ? P1 F2 1.570(5) . ? P1 F4 1.573(5) . ? P1 F5 1.576(5) . ? P1 F3 1.581(5) . ? P1 F1 1.583(5) . ? N1 C2 1.352(6) . ? N1 C4 1.383(7) . ? N1 C1 1.447(7) . ? N2 C2 1.350(6) . ? N2 C3 1.392(7) . ? N2 C5 1.441(7) . ? N3 C5 1.323(8) . ? N3 C9 1.343(8) . ? N4 C10 1.350(6) . ? N4 C12 1.374(7) . ? N4 C1 1.461(7) 2_557 ? N5 C10 1.369(6) . ? N5 C11 1.388(7) . ? N5 C13 1.445(7) . ? N6 C17 1.378(8) . ? N6 C13 1.379(7) . ? N7 C18 1.119(11) . ? C1 N4 1.461(7) 2_557 ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C3 C4 1.327(9) . ? C3 H3 0.9300 . ? C4 H4 0.9300 . ? C5 C6 1.378(8) . ? C6 C7 1.384(9) . ? C6 H6 0.9300 . ? C7 C8 1.383(11) . ? C7 H7 0.9300 . ? C8 C9 1.377(11) . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? C11 C12 1.334(8) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.324(7) . ? C14 C15 1.325(9) . ? C14 H14 0.9300 . ? C15 C16 1.353(11) . ? C15 H15 0.9300 . ? C16 C17 1.382(10) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.457(13) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? 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 C10 Pt1 C10 180.0 . 2_557 ? C10 Pt1 C2 95.71(19) . . ? C10 Pt1 C2 84.29(19) 2_557 . ? C10 Pt1 C2 84.29(19) . 2_557 ? C10 Pt1 C2 95.71(19) 2_557 2_557 ? C2 Pt1 C2 180.00(7) . 2_557 ? F6 P1 F2 89.1(3) . . ? F6 P1 F4 178.5(4) . . ? F2 P1 F4 89.4(3) . . ? F6 P1 F5 89.6(4) . . ? F2 P1 F5 90.4(4) . . ? F4 P1 F5 89.9(4) . . ? F6 P1 F3 91.7(4) . . ? F2 P1 F3 89.1(3) . . ? F4 P1 F3 88.8(3) . . ? F5 P1 F3 178.5(4) . . ? F6 P1 F1 90.8(4) . . ? F2 P1 F1 178.6(4) . . ? F4 P1 F1 90.6(3) . . ? F5 P1 F1 91.0(4) . . ? F3 P1 F1 89.5(3) . . ? C2 N1 C4 110.7(4) . . ? C2 N1 C1 122.4(4) . . ? C4 N1 C1 126.8(4) . . ? C2 N2 C3 110.4(4) . . ? C2 N2 C5 126.0(4) . . ? C3 N2 C5 123.4(5) . . ? C5 N3 C9 116.3(6) . . ? C10 N4 C12 112.5(4) . . ? C10 N4 C1 121.9(4) . 2_557 ? C12 N4 C1 125.6(4) . 2_557 ? C10 N5 C11 110.4(4) . . ? C10 N5 C13 127.8(4) . . ? C11 N5 C13 121.8(4) . . ? C17 N6 C13 115.8(5) . . ? N1 C1 N4 108.8(4) . 2_557 ? N1 C1 H1A 109.9 . . ? N4 C1 H1A 109.9 2_557 . ? N1 C1 H1B 109.9 . . ? N4 C1 H1B 109.9 2_557 . ? H1A C1 H1B 108.3 . . ? N2 C2 N1 104.8(4) . . ? N2 C2 Pt1 134.4(4) . . ? N1 C2 Pt1 120.8(3) . . ? C4 C3 N2 107.0(5) . . ? C4 C3 H3 126.5 . . ? N2 C3 H3 126.5 . . ? C3 C4 N1 107.2(5) . . ? C3 C4 H4 126.4 . . ? N1 C4 H4 126.4 . . ? N3 C5 C6 125.3(5) . . ? N3 C5 N2 114.0(5) . . ? C6 C5 N2 120.7(5) . . ? C5 C6 C7 117.6(6) . . ? C5 C6 H6 121.2 . . ? C7 C6 H6 121.2 . . ? C8 C7 C6 118.3(7) . . ? C8 C7 H7 120.8 . . ? C6 C7 H7 120.8 . . ? C9 C8 C7 119.5(6) . . ? C9 C8 H8 120.3 . . ? C7 C8 H8 120.3 . . ? N3 C9 C8 122.9(7) . . ? N3 C9 H9 118.6 . . ? C8 C9 H9 118.6 . . ? N4 C10 N5 103.4(4) . . ? N4 C10 Pt1 121.2(4) . . ? N5 C10 Pt1 135.4(4) . . ? C12 C11 N5 107.4(5) . . ? C12 C11 H11 126.3 . . ? N5 C11 H11 126.3 . . ? C11 C12 N4 106.2(4) . . ? C11 C12 H12 126.9 . . ? N4 C12 H12 126.9 . . ? C14 C13 N6 125.2(5) . . ? C14 C13 N5 113.3(5) . . ? N6 C13 N5 121.5(5) . . ? C13 C14 C15 116.7(6) . . ? C13 C14 H14 121.6 . . ? C15 C14 H14 121.6 . . ? C14 C15 C16 123.6(6) . . ? C14 C15 H15 118.2 . . ? C16 C15 H15 118.2 . . ? C15 C16 C17 118.4(6) . . ? C15 C16 H16 120.8 . . ? C17 C16 H16 120.8 . . ? N6 C17 C16 120.0(6) . . ? N6 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? N7 C18 C19 178.9(9) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 N1 C1 N4 55.2(6) . . . 2_557 ? C4 N1 C1 N4 -127.7(5) . . . 2_557 ? C3 N2 C2 N1 -1.7(6) . . . . ? C5 N2 C2 N1 -176.6(5) . . . . ? C3 N2 C2 Pt1 -179.9(4) . . . . ? C5 N2 C2 Pt1 5.2(8) . . . . ? C4 N1 C2 N2 1.3(6) . . . . ? C1 N1 C2 N2 178.8(4) . . . . ? C4 N1 C2 Pt1 179.9(4) . . . . ? C1 N1 C2 Pt1 -2.6(7) . . . . ? C10 Pt1 C2 N2 -40.7(5) . . . . ? C10 Pt1 C2 N2 139.3(5) 2_557 . . . ? C2 Pt1 C2 N2 87(100) 2_557 . . . ? C10 Pt1 C2 N1 141.3(4) . . . . ? C10 Pt1 C2 N1 -38.7(4) 2_557 . . . ? C2 Pt1 C2 N1 -91(100) 2_557 . . . ? C2 N2 C3 C4 1.4(7) . . . . ? C5 N2 C3 C4 176.5(5) . . . . ? N2 C3 C4 N1 -0.6(7) . . . . ? C2 N1 C4 C3 -0.5(7) . . . . ? C1 N1 C4 C3 -177.9(5) . . . . ? C9 N3 C5 C6 2.5(9) . . . . ? C9 N3 C5 N2 -176.7(5) . . . . ? C2 N2 C5 N3 134.6(5) . . . . ? C3 N2 C5 N3 -39.7(7) . . . . ? C2 N2 C5 C6 -44.7(8) . . . . ? C3 N2 C5 C6 141.0(6) . . . . ? N3 C5 C6 C7 -3.3(9) . . . . ? N2 C5 C6 C7 175.9(5) . . . . ? C5 C6 C7 C8 1.6(9) . . . . ? C6 C7 C8 C9 0.6(10) . . . . ? C5 N3 C9 C8 0.0(9) . . . . ? C7 C8 C9 N3 -1.5(10) . . . . ? C12 N4 C10 N5 1.5(5) . . . . ? C1 N4 C10 N5 -177.8(4) 2_557 . . . ? C12 N4 C10 Pt1 -175.9(3) . . . . ? C1 N4 C10 Pt1 4.8(6) 2_557 . . . ? C11 N5 C10 N4 -1.5(5) . . . . ? C13 N5 C10 N4 176.1(4) . . . . ? C11 N5 C10 Pt1 175.3(4) . . . . ? C13 N5 C10 Pt1 -7.1(8) . . . . ? C10 Pt1 C10 N4 48(100) 2_557 . . . ? C2 Pt1 C10 N4 137.7(4) . . . . ? C2 Pt1 C10 N4 -42.3(4) 2_557 . . . ? C10 Pt1 C10 N5 -128(100) 2_557 . . . ? C2 Pt1 C10 N5 -38.7(5) . . . . ? C2 Pt1 C10 N5 141.3(5) 2_557 . . . ? C10 N5 C11 C12 1.0(6) . . . . ? C13 N5 C11 C12 -176.8(5) . . . . ? N5 C11 C12 N4 -0.1(6) . . . . ? C10 N4 C12 C11 -0.9(6) . . . . ? C1 N4 C12 C11 178.3(5) 2_557 . . . ? C17 N6 C13 C14 -4.7(9) . . . . ? C17 N6 C13 N5 178.2(5) . . . . ? C10 N5 C13 C14 157.9(5) . . . . ? C11 N5 C13 C14 -24.8(7) . . . . ? C10 N5 C13 N6 -24.7(8) . . . . ? C11 N5 C13 N6 152.6(5) . . . . ? N6 C13 C14 C15 2.5(9) . . . . ? N5 C13 C14 C15 179.8(6) . . . . ? C13 C14 C15 C16 2.4(11) . . . . ? C14 C15 C16 C17 -4.7(13) . . . . ? C13 N6 C17 C16 2.2(9) . . . . ? C15 C16 C17 N6 2.1(11) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 2.717 _refine_diff_density_min -1.518 _refine_diff_density_rms 0.132 #===END