Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Puddephatt, Richard' 'Eisler, Dana J.' 'Fraser, Christopher S. A.' 'Jennings, Michael C.' _publ_contact_author_name 'Dr Richard Puddephatt' _publ_contact_author_address ; Chemistry University of Western Ontario Richmond Street London Ontario N6A 5B7 CANADA ; _publ_contact_author_email 'PUDD@UWO.CA' _publ_section_title ; Self-Assembly of an Organometallic Double Helix ; data_complex2 _database_code_CSD 183211 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36.50 H47 Cl3 F6 N4 O3 P Pt' _chemical_formula_weight 1036.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6287(2) _cell_length_b 11.7868(2) _cell_length_c 16.3564(3) _cell_angle_alpha 105.5620(10) _cell_angle_beta 101.9230(10) _cell_angle_gamma 93.4360(10) _cell_volume 2097.23(6) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description chip _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.641 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032 _exptl_absorpt_coefficient_mu 3.641 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.4288 _exptl_absorpt_correction_T_max 0.5296 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 'Nonius Kappa CCD' _diffrn_measurement_method 'phi/omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27262 _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_av_sigmaI/netI 0.0830 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 30.06 _reflns_number_total 12215 _reflns_number_gt 8700 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement 'Nonius DENZO' _computing_data_reduction 'Nonius DENZO' _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^)+(0.0561P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12215 _refine_ls_number_parameters 505 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0852 _refine_ls_R_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.1167 _refine_ls_wR_factor_gt 0.1029 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.002 _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 0.663073(16) 0.740833(17) 0.681624(11) 0.03285(7) Uani 1 1 d . . . C1 C 0.7865(5) 0.6460(5) 0.6282(3) 0.0450(13) Uani 1 1 d . . . H1A H 0.7791 0.6492 0.5681 0.068 Uiso 1 1 calc R . . H1B H 0.7727 0.5632 0.6284 0.068 Uiso 1 1 calc R . . H1C H 0.8663 0.6805 0.6628 0.068 Uiso 1 1 calc R . . C2 C 0.5611(5) 0.5784(5) 0.6366(3) 0.0488(13) Uani 1 1 d . . . H2A H 0.5177 0.5666 0.5762 0.073 Uiso 1 1 calc R . . H2B H 0.5047 0.5756 0.6732 0.073 Uiso 1 1 calc R . . H2C H 0.6122 0.5157 0.6388 0.073 Uiso 1 1 calc R . . C3 C 0.6007(5) 0.7630(6) 0.5592(3) 0.0505(15) Uani 1 1 d . . . H3A H 0.6587 0.8188 0.5482 0.061 Uiso 1 1 calc R . . H3B H 0.5930 0.6858 0.5142 0.061 Uiso 1 1 calc R . . C1A1 C 0.4835(5) 0.8095(6) 0.5512(3) 0.0521(15) Uani 1 1 d . . . C1A2 C 0.3793(5) 0.7327(6) 0.5198(4) 0.0653(19) Uani 1 1 d . . . H1AA H 0.3826 0.6495 0.5037 0.078 Uiso 1 1 calc R . . C1A3 C 0.2701(6) 0.7752(7) 0.5114(4) 0.072(2) Uani 1 1 d . . . H1AB H 0.1992 0.7215 0.4902 0.086 Uiso 1 1 calc R . . C1A4 C 0.2653(6) 0.8962(6) 0.5342(4) 0.0613(17) Uani 1 1 d . . . C1A5 C 0.3688(6) 0.9735(6) 0.5657(4) 0.0586(17) Uani 1 1 d . . . H1AC H 0.3652 1.0566 0.5822 0.070 Uiso 1 1 calc R . . C1A6 C 0.4779(5) 0.9311(6) 0.5735(4) 0.0563(16) Uani 1 1 d . . . H1AD H 0.5487 0.9850 0.5940 0.068 Uiso 1 1 calc R . . C4 C 0.1496(8) 0.9432(7) 0.5242(4) 0.076(2) Uani 1 1 d . . . O1 O 0.1498(4) 1.0548(5) 0.5442(4) 0.0936(17) Uani 1 1 d . . . H1O1 H 0.0798 1.0710 0.5397 0.140 Uiso 1 1 calc R . . O2 O 0.0562(5) 0.8703(5) 0.4942(4) 0.0969(19) Uani 1 1 d . . . N1N1 N 0.5466(3) 0.8515(4) 0.7451(2) 0.0311(8) Uani 1 1 d . . . C1N2 C 0.4396(4) 0.8145(5) 0.7539(3) 0.0402(11) Uani 1 1 d . . . H1NA H 0.4090 0.7331 0.7284 0.048 Uiso 1 1 calc R . . C1N3 C 0.3725(5) 0.8896(5) 0.7982(3) 0.0415(12) Uani 1 1 d . . . H1NB H 0.2976 0.8588 0.8029 0.050 Uiso 1 1 calc R . . C1N4 C 0.4118(4) 1.0089(4) 0.8360(3) 0.0338(10) Uani 1 1 d . . . C1N5 C 0.5260(4) 1.0472(4) 0.8284(3) 0.0328(10) Uani 1 1 d . . . H1NC H 0.5596 1.1274 0.8553 0.039 Uiso 1 1 calc R . . C1N6 C 0.5894(4) 0.9667(4) 0.7811(3) 0.0315(10) Uani 1 1 d . . . C5 C 0.3394(5) 1.0924(5) 0.8853(4) 0.0422(12) Uani 1 1 d . . . C6 C 0.2076(5) 1.0577(7) 0.8418(5) 0.080(2) Uani 1 1 d . . . H6A H 0.1613 1.1121 0.8743 0.121 Uiso 1 1 calc R . . H6B H 0.1837 0.9764 0.8415 0.121 Uiso 1 1 calc R . . H6C H 0.1934 1.0623 0.7816 0.121 Uiso 1 1 calc R . . C7 C 0.3726(6) 1.2202(5) 0.8857(4) 0.0606(18) Uani 1 1 d . . . H7A H 0.3248 1.2727 0.9181 0.091 Uiso 1 1 calc R . . H7B H 0.3576 1.2249 0.8256 0.091 Uiso 1 1 calc R . . H7C H 0.4567 1.2448 0.9137 0.091 Uiso 1 1 calc R . . C8 C 0.3617(7) 1.0847(6) 0.9796(4) 0.0665(19) Uani 1 1 d . . . H8A H 0.3151 1.1387 1.0121 0.100 Uiso 1 1 calc R . . H8B H 0.4460 1.1073 1.0076 0.100 Uiso 1 1 calc R . . H8C H 0.3382 1.0033 0.9791 0.100 Uiso 1 1 calc R . . N2N1 N 0.7534(3) 0.9182(4) 0.7172(2) 0.0320(9) Uani 1 1 d . . . C2N2 C 0.8483(5) 0.9491(5) 0.6904(3) 0.0415(12) Uani 1 1 d . . . H2NA H 0.8856 0.8880 0.6589 0.050 Uiso 1 1 calc R . . C2N3 C 0.8947(4) 1.0647(5) 0.7058(3) 0.0387(12) Uani 1 1 d . . . H2NB H 0.9618 1.0813 0.6844 0.046 Uiso 1 1 calc R . . C2N4 C 0.8450(4) 1.1575(5) 0.7524(3) 0.0354(11) Uani 1 1 d . . . C2N5 C 0.7462(4) 1.1239(4) 0.7809(3) 0.0335(10) Uani 1 1 d . . . H2NC H 0.7094 1.1835 0.8143 0.040 Uiso 1 1 calc R . . C2N6 C 0.7008(4) 1.0058(4) 0.7617(3) 0.0317(10) Uani 1 1 d . . . C9 C 0.8928(4) 1.2860(5) 0.7743(3) 0.0404(12) Uani 1 1 d . . . C10 C 0.9937(5) 1.3047(6) 0.7300(4) 0.0634(17) Uani 1 1 d . . . H10A H 0.9640 1.2770 0.6665 0.095 Uiso 1 1 calc R . . H10B H 1.0579 1.2599 0.7476 0.095 Uiso 1 1 calc R . . H10C H 1.0234 1.3893 0.7477 0.095 Uiso 1 1 calc R . . C11 C 0.7955(5) 1.3572(5) 0.7453(4) 0.0561(15) Uani 1 1 d . . . H11A H 0.7668 1.3286 0.6818 0.084 Uiso 1 1 calc R . . H11B H 0.8270 1.4413 0.7624 0.084 Uiso 1 1 calc R . . H11C H 0.7299 1.3475 0.7731 0.084 Uiso 1 1 calc R . . C12 C 0.9423(5) 1.3325(6) 0.8734(4) 0.0579(16) Uani 1 1 d . . . H12A H 1.0057 1.2869 0.8910 0.087 Uiso 1 1 calc R . . H12B H 0.8788 1.3239 0.9033 0.087 Uiso 1 1 calc R . . H12C H 0.9738 1.4164 0.8890 0.087 Uiso 1 1 calc R . . N3N1 N 0.7242(3) 0.6998(3) 0.8093(2) 0.0308(8) Uani 1 1 d . . . C3N2 C 0.6378(4) 0.6441(4) 0.8337(3) 0.0360(10) Uani 1 1 d . . . H3NA H 0.5583 0.6404 0.8029 0.043 Uiso 1 1 calc R . . C3N3 C 0.6584(5) 0.5928(5) 0.9000(3) 0.0411(12) Uani 1 1 d . . . H3NB H 0.5947 0.5553 0.9151 0.049 Uiso 1 1 calc R . . C3N4 C 0.7735(5) 0.5966(5) 0.9447(3) 0.0408(12) Uani 1 1 d . . . H3NC H 0.7914 0.5582 0.9891 0.049 Uiso 1 1 calc R . . C3N5 C 0.8613(4) 0.6573(4) 0.9232(3) 0.0359(11) Uani 1 1 d . . . H3ND H 0.9409 0.6635 0.9547 0.043 Uiso 1 1 calc R . . C3N6 C 0.8366(4) 0.7093(4) 0.8572(3) 0.0304(10) Uani 1 1 d . . . C13 C 0.9349(4) 0.7801(5) 0.8388(3) 0.0344(10) Uani 1 1 d . . . H13A H 0.9875 0.7259 0.8122 0.041 Uiso 1 1 calc R . . H13B H 0.9012 0.8230 0.7969 0.041 Uiso 1 1 calc R . . N1 N 1.0032(3) 0.8649(4) 0.9190(2) 0.0354(9) Uani 1 1 d . . . H1D H 1.0743 0.8516 0.9427 0.042 Uiso 1 1 calc R . . C14 C 0.9597(4) 0.9628(4) 0.9574(3) 0.0349(10) Uani 1 1 d . . . O3 O 0.8632(3) 0.9906(3) 0.9281(2) 0.0448(9) Uani 1 1 d . . . P10 P 0.26742(13) 0.64075(14) 0.91096(11) 0.0482(4) Uani 1 1 d . . . F10 F 0.1426(3) 0.6082(5) 0.9268(3) 0.1047(17) Uani 1 1 d . . . F11 F 0.2127(6) 0.6296(6) 0.8147(3) 0.140(2) Uani 1 1 d . . . F12 F 0.2836(7) 0.5077(4) 0.8913(4) 0.153(3) Uani 1 1 d . . . F13 F 0.3184(4) 0.6546(5) 1.0118(3) 0.1069(16) Uani 1 1 d . . . F14 F 0.2420(5) 0.7717(4) 0.9283(4) 0.127(2) Uani 1 1 d . . . F15 F 0.3904(4) 0.6756(6) 0.8991(4) 0.142(3) Uani 1 1 d . . . C100 C 0.3100(10) 1.3397(13) 0.6912(7) 0.194(8) Uani 1 1 d D . . H10D H 0.2635 1.2656 0.6895 0.233 Uiso 1 1 calc R . . H10E H 0.3114 1.3979 0.7478 0.233 Uiso 1 1 calc R . . Cl10 Cl 0.2368(3) 1.3900(5) 0.6147(2) 0.195(2) Uani 1 1 d D . . Cl11 Cl 0.4547(2) 1.3095(2) 0.69175(16) 0.1108(8) Uani 1 1 d D . . C200 C 1.112(3) 0.6077(16) 0.6188(11) 0.216(17) Uani 0.50 1 d PD . . H20A H 1.1964 0.5991 0.6206 0.259 Uiso 0.50 1 calc PR . . H20B H 1.0860 0.5658 0.6581 0.259 Uiso 0.50 1 calc PR . . Cl20 Cl 1.0301(8) 0.5475(8) 0.5158(7) 0.185(4) Uani 0.50 1 d PD . . Cl21 Cl 1.0940(5) 0.7581(8) 0.6538(4) 0.155(3) Uani 0.50 1 d PD . . 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 0.04030(11) 0.03002(11) 0.02750(10) 0.00582(7) 0.00758(7) 0.01110(8) C1 0.059(3) 0.041(3) 0.037(3) 0.007(2) 0.016(2) 0.021(3) C2 0.053(3) 0.033(3) 0.044(3) -0.006(2) -0.003(2) 0.006(3) C3 0.065(4) 0.066(4) 0.029(2) 0.021(3) 0.011(2) 0.032(3) C1A1 0.062(4) 0.065(4) 0.031(3) 0.016(3) 0.007(3) 0.024(3) C1A2 0.062(4) 0.062(4) 0.051(3) -0.007(3) -0.010(3) 0.028(3) C1A3 0.058(4) 0.066(5) 0.065(4) -0.005(4) -0.015(3) 0.018(4) C1A4 0.060(4) 0.065(5) 0.047(3) 0.005(3) -0.005(3) 0.029(3) C1A5 0.079(4) 0.056(4) 0.043(3) 0.019(3) 0.007(3) 0.030(4) C1A6 0.063(4) 0.062(4) 0.056(3) 0.035(3) 0.013(3) 0.021(3) C4 0.096(6) 0.062(5) 0.054(4) 0.002(4) -0.006(4) 0.030(5) O1 0.079(3) 0.069(4) 0.121(4) 0.017(3) 0.001(3) 0.038(3) O2 0.058(3) 0.080(4) 0.125(5) 0.001(4) -0.007(3) 0.028(3) N1N1 0.035(2) 0.032(2) 0.0286(19) 0.0083(17) 0.0105(16) 0.0076(17) C1N2 0.042(3) 0.034(3) 0.043(3) 0.008(2) 0.010(2) 0.002(2) C1N3 0.039(3) 0.042(3) 0.050(3) 0.020(3) 0.016(2) 0.005(2) C1N4 0.040(3) 0.034(3) 0.034(2) 0.013(2) 0.016(2) 0.009(2) C1N5 0.039(2) 0.027(3) 0.034(2) 0.005(2) 0.014(2) 0.006(2) C1N6 0.036(2) 0.034(3) 0.030(2) 0.013(2) 0.0130(19) 0.011(2) C5 0.041(3) 0.039(3) 0.051(3) 0.010(3) 0.021(2) 0.012(2) C6 0.043(3) 0.072(5) 0.113(6) -0.001(4) 0.021(4) 0.018(3) C7 0.074(4) 0.055(4) 0.078(4) 0.028(3) 0.051(4) 0.039(3) C8 0.098(5) 0.058(4) 0.065(4) 0.025(4) 0.051(4) 0.030(4) N2N1 0.035(2) 0.033(2) 0.035(2) 0.0141(18) 0.0157(17) 0.0107(17) C2N2 0.051(3) 0.042(3) 0.044(3) 0.018(2) 0.027(2) 0.018(3) C2N3 0.038(3) 0.043(3) 0.045(3) 0.019(2) 0.023(2) 0.009(2) C2N4 0.037(3) 0.037(3) 0.037(2) 0.018(2) 0.011(2) 0.011(2) C2N5 0.036(2) 0.034(3) 0.036(2) 0.013(2) 0.013(2) 0.013(2) C2N6 0.034(2) 0.035(3) 0.032(2) 0.014(2) 0.0122(19) 0.011(2) C9 0.043(3) 0.039(3) 0.041(3) 0.015(2) 0.013(2) -0.001(2) C10 0.068(4) 0.057(4) 0.071(4) 0.016(3) 0.036(3) -0.010(3) C11 0.062(4) 0.042(4) 0.064(4) 0.023(3) 0.003(3) 0.008(3) C12 0.058(4) 0.063(4) 0.049(3) 0.015(3) 0.009(3) -0.003(3) N3N1 0.037(2) 0.024(2) 0.0300(19) 0.0063(16) 0.0057(16) 0.0052(17) C3N2 0.035(2) 0.032(3) 0.039(3) 0.009(2) 0.005(2) 0.003(2) C3N3 0.048(3) 0.034(3) 0.042(3) 0.010(2) 0.016(2) 0.000(2) C3N4 0.059(3) 0.035(3) 0.034(2) 0.015(2) 0.015(2) 0.012(2) C3N5 0.037(3) 0.035(3) 0.032(2) 0.009(2) 0.003(2) 0.005(2) C3N6 0.032(2) 0.026(2) 0.030(2) 0.0039(19) 0.0059(18) 0.0046(19) C13 0.034(2) 0.036(3) 0.033(2) 0.010(2) 0.0078(19) 0.008(2) N1 0.030(2) 0.033(2) 0.039(2) 0.0079(18) 0.0039(17) 0.0046(17) C14 0.028(2) 0.034(3) 0.043(3) 0.014(2) 0.006(2) 0.001(2) O3 0.0370(19) 0.048(2) 0.044(2) 0.0077(18) 0.0033(15) 0.0074(17) P10 0.0486(8) 0.0453(9) 0.0642(9) 0.0278(8) 0.0248(7) 0.0129(7) F10 0.063(3) 0.147(5) 0.127(4) 0.077(4) 0.029(3) -0.006(3) F11 0.170(5) 0.177(7) 0.079(3) 0.070(4) 0.006(3) -0.009(5) F12 0.308(8) 0.064(3) 0.153(5) 0.058(4) 0.148(6) 0.079(4) F13 0.099(3) 0.130(5) 0.087(3) 0.045(3) 0.002(3) -0.020(3) F14 0.145(4) 0.062(3) 0.216(6) 0.064(4) 0.094(4) 0.046(3) F15 0.064(3) 0.213(7) 0.233(6) 0.165(6) 0.078(4) 0.046(3) C100 0.252(14) 0.285(18) 0.198(13) 0.195(14) 0.174(12) 0.201(14) Cl10 0.149(3) 0.354(6) 0.103(2) 0.073(3) 0.053(2) 0.075(3) Cl11 0.1281(19) 0.112(2) 0.0988(17) 0.0373(15) 0.0403(15) -0.0129(16) C200 0.32(4) 0.18(3) 0.072(14) -0.021(17) -0.05(2) 0.05(3) Cl20 0.160(9) 0.194(12) 0.166(8) -0.009(8) 0.038(7) 0.033(7) Cl21 0.097(4) 0.250(9) 0.125(5) 0.071(5) 0.025(3) 0.002(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 C2 2.055(6) . ? Pt1 C1 2.064(5) . ? Pt1 C3 2.076(4) . ? Pt1 N2N1 2.154(4) . ? Pt1 N1N1 2.164(4) . ? Pt1 N3N1 2.252(4) . ? C3 C1A1 1.493(7) . ? C1A1 C1A2 1.383(9) . ? C1A1 C1A6 1.389(8) . ? C1A2 C1A3 1.387(8) . ? C1A3 C1A4 1.383(9) . ? C1A4 C1A5 1.380(9) . ? C1A4 C4 1.480(9) . ? C1A5 C1A6 1.386(7) . ? C4 O2 1.265(10) . ? C4 O1 1.266(9) . ? N1N1 C1N2 1.342(6) . ? N1N1 C1N6 1.345(6) . ? C1N2 C1N3 1.375(7) . ? C1N3 C1N4 1.382(7) . ? C1N4 C1N5 1.417(6) . ? C1N4 C5 1.511(6) . ? C1N5 C1N6 1.402(6) . ? C1N6 C2N6 1.472(6) . ? C5 C6 1.529(8) . ? C5 C7 1.531(8) . ? C5 C8 1.538(8) . ? N2N1 C2N2 1.335(6) . ? N2N1 C2N6 1.352(6) . ? C2N2 C2N3 1.371(7) . ? C2N3 C2N4 1.386(7) . ? C2N4 C2N5 1.400(6) . ? C2N4 C9 1.502(7) . ? C2N5 C2N6 1.387(7) . ? C9 C11 1.522(7) . ? C9 C10 1.534(7) . ? C9 C12 1.536(7) . ? N3N1 C3N2 1.351(6) . ? N3N1 C3N6 1.358(6) . ? C3N2 C3N3 1.364(7) . ? C3N3 C3N4 1.378(7) . ? C3N4 C3N5 1.368(7) . ? C3N5 C3N6 1.368(6) . ? C3N6 C13 1.502(6) . ? C13 N1 1.456(6) . ? N1 C14 1.339(6) . ? C14 O3 1.227(5) . ? C14 C14 1.515(10) 2_777 ? P10 F15 1.530(4) . ? P10 F11 1.538(5) . ? P10 F12 1.545(5) . ? P10 F14 1.550(5) . ? P10 F10 1.569(4) . ? P10 F13 1.594(5) . ? C100 Cl10 1.630(8) . ? C100 Cl11 1.739(8) . ? C200 Cl20 1.692(14) . ? C200 Cl21 1.749(15) . ? Cl20 Cl20 1.206(16) 2_766 ? 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 C2 Pt1 C1 83.2(2) . . ? C2 Pt1 C3 87.4(2) . . ? C1 Pt1 C3 86.4(2) . . ? C2 Pt1 N2N1 172.67(17) . . ? C1 Pt1 N2N1 99.92(19) . . ? C3 Pt1 N2N1 86.2(2) . . ? C2 Pt1 N1N1 101.40(19) . . ? C1 Pt1 N1N1 174.94(19) . . ? C3 Pt1 N1N1 95.83(17) . . ? N2N1 Pt1 N1N1 75.75(14) . . ? C2 Pt1 N3N1 87.67(19) . . ? C1 Pt1 N3N1 91.87(17) . . ? C3 Pt1 N3N1 174.9(2) . . ? N2N1 Pt1 N3N1 98.79(14) . . ? N1N1 Pt1 N3N1 86.27(13) . . ? C1A1 C3 Pt1 112.0(3) . . ? C1A2 C1A1 C1A6 119.1(5) . . ? C1A2 C1A1 C3 120.7(6) . . ? C1A6 C1A1 C3 120.2(6) . . ? C1A1 C1A2 C1A3 121.1(7) . . ? C1A4 C1A3 C1A2 119.5(7) . . ? C1A5 C1A4 C1A3 119.8(6) . . ? C1A5 C1A4 C4 119.9(7) . . ? C1A3 C1A4 C4 120.3(7) . . ? C1A4 C1A5 C1A6 120.7(6) . . ? C1A5 C1A6 C1A1 119.8(6) . . ? O2 C4 O1 123.5(7) . . ? O2 C4 C1A4 118.5(7) . . ? O1 C4 C1A4 117.9(8) . . ? C1N2 N1N1 C1N6 118.5(4) . . ? C1N2 N1N1 Pt1 126.0(3) . . ? C1N6 N1N1 Pt1 115.5(3) . . ? N1N1 C1N2 C1N3 122.6(5) . . ? C1N2 C1N3 C1N4 121.4(5) . . ? C1N3 C1N4 C1N5 115.9(4) . . ? C1N3 C1N4 C5 122.0(4) . . ? C1N5 C1N4 C5 122.1(5) . . ? C1N6 C1N5 C1N4 120.1(5) . . ? N1N1 C1N6 C1N5 121.6(4) . . ? N1N1 C1N6 C2N6 116.5(4) . . ? C1N5 C1N6 C2N6 121.8(4) . . ? C1N4 C5 C6 110.0(5) . . ? C1N4 C5 C7 110.9(4) . . ? C6 C5 C7 107.9(5) . . ? C1N4 C5 C8 108.9(4) . . ? C6 C5 C8 109.4(5) . . ? C7 C5 C8 109.7(5) . . ? C2N2 N2N1 C2N6 117.9(4) . . ? C2N2 N2N1 Pt1 125.2(3) . . ? C2N6 N2N1 Pt1 116.5(3) . . ? N2N1 C2N2 C2N3 123.3(4) . . ? C2N2 C2N3 C2N4 120.9(4) . . ? C2N3 C2N4 C2N5 115.2(5) . . ? C2N3 C2N4 C9 124.0(4) . . ? C2N5 C2N4 C9 120.7(4) . . ? C2N6 C2N5 C2N4 121.7(4) . . ? N2N1 C2N6 C2N5 120.9(4) . . ? N2N1 C2N6 C1N6 115.2(4) . . ? C2N5 C2N6 C1N6 123.7(4) . . ? C2N4 C9 C11 110.4(4) . . ? C2N4 C9 C10 112.5(4) . . ? C11 C9 C10 107.6(4) . . ? C2N4 C9 C12 108.2(4) . . ? C11 C9 C12 110.3(5) . . ? C10 C9 C12 107.8(5) . . ? C3N2 N3N1 C3N6 117.1(4) . . ? C3N2 N3N1 Pt1 113.8(3) . . ? C3N6 N3N1 Pt1 128.4(3) . . ? N3N1 C3N2 C3N3 123.7(4) . . ? C3N2 C3N3 C3N4 118.7(5) . . ? C3N5 C3N4 C3N3 118.1(4) . . ? C3N6 C3N5 C3N4 121.2(5) . . ? N3N1 C3N6 C3N5 121.0(4) . . ? N3N1 C3N6 C13 119.7(4) . . ? C3N5 C3N6 C13 119.3(4) . . ? N1 C13 C3N6 110.5(4) . . ? C14 N1 C13 121.2(4) . . ? O3 C14 N1 124.1(5) . . ? O3 C14 C14 122.0(6) . 2_777 ? N1 C14 C14 113.9(5) . 2_777 ? F15 P10 F11 90.6(3) . . ? F15 P10 F12 93.1(4) . . ? F11 P10 F12 92.9(4) . . ? F15 P10 F14 90.4(3) . . ? F11 P10 F14 85.2(4) . . ? F12 P10 F14 176.1(4) . . ? F15 P10 F10 177.8(4) . . ? F11 P10 F10 91.2(3) . . ? F12 P10 F10 88.0(3) . . ? F14 P10 F10 88.6(3) . . ? F15 P10 F13 91.7(3) . . ? F11 P10 F13 177.2(3) . . ? F12 P10 F13 88.6(3) . . ? F14 P10 F13 93.2(3) . . ? F10 P10 F13 86.5(2) . . ? Cl10 C100 Cl11 120.0(5) . . ? Cl20 C200 Cl21 109.4(12) . . ? Cl20 Cl20 C200 129.1(18) 2_766 . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 30.06 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.298 _refine_diff_density_min -1.090 _refine_diff_density_rms 0.139 #===END data_complex3 _database_code_CSD 183212 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74.50 H94 F12 N8 O7.50 P2 Pt2' _chemical_formula_weight 1901.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 16.3333(4) _cell_length_b 16.6092(5) _cell_length_c 17.8427(5) _cell_angle_alpha 98.6800(10) _cell_angle_beta 106.8400(10) _cell_angle_gamma 91.3640(10) _cell_volume 4568.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'square plate' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1902 _exptl_absorpt_coefficient_mu 3.168 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.4212 _exptl_absorpt_correction_T_max 0.6929 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 'Nonius Kappa-CCD' _diffrn_measurement_method 'phi/omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28939 _diffrn_reflns_av_R_equivalents 0.059 _diffrn_reflns_av_sigmaI/netI 0.0875 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.58 _diffrn_reflns_theta_max 25.14 _reflns_number_total 16190 _reflns_number_gt 10071 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement 'Nonius DENZO' _computing_data_reduction 'Nonius DENZO' _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^)+(0.0758P)^2^+16.2298P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16190 _refine_ls_number_parameters 1004 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.1146 _refine_ls_R_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.1739 _refine_ls_wR_factor_gt 0.1502 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 1.828 _refine_ls_shift/su_mean 0.026 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 0.31458(2) -0.00134(2) -0.70486(2) 0.05577(14) Uani 1 1 d . . . Pt2 Pt 0.33052(2) -0.11827(2) -0.10396(2) 0.05301(14) Uani 1 1 d . . . N1 N 0.2411(5) 0.1043(6) -0.7161(5) 0.067(2) Uani 1 1 d . . . C2 C 0.2002(7) 0.1301(8) -0.7835(7) 0.078(3) Uani 1 1 d . . . H2A H 0.2006 0.0980 -0.8322 0.093 Uiso 1 1 calc R . . C3 C 0.1589(9) 0.1979(9) -0.7868(8) 0.093(4) Uani 1 1 d . . . H3A H 0.1293 0.2120 -0.8368 0.112 Uiso 1 1 calc R . . C4 C 0.1586(9) 0.2481(8) -0.7180(10) 0.096(4) Uani 1 1 d . . . C5 C 0.2010(8) 0.2225(7) -0.6462(8) 0.079(3) Uani 1 1 d . . . H5A H 0.2016 0.2545 -0.5972 0.094 Uiso 1 1 calc R . . C6 C 0.2421(7) 0.1506(7) -0.6468(7) 0.065(3) Uani 1 1 d . . . C7 C 0.2855(6) 0.1180(6) -0.5734(7) 0.060(3) Uani 1 1 d . . . C8 C 0.2814(6) 0.1514(6) -0.4985(6) 0.062(3) Uani 1 1 d . . . H8A H 0.2495 0.1979 -0.4931 0.074 Uiso 1 1 calc R . . C9 C 0.3226(6) 0.1188(7) -0.4312(6) 0.065(3) Uani 1 1 d . . . C10 C 0.3690(6) 0.0508(7) -0.4449(6) 0.067(3) Uani 1 1 d . . . H10A H 0.3993 0.0258 -0.4015 0.081 Uiso 1 1 calc R . . C11 C 0.3711(7) 0.0202(7) -0.5198(7) 0.066(3) Uani 1 1 d . . . H11A H 0.4038 -0.0255 -0.5263 0.079 Uiso 1 1 calc R . . N12 N 0.3296(5) 0.0511(5) -0.5848(5) 0.056(2) Uani 1 1 d . . . C13 C 0.1127(11) 0.3288(10) -0.7173(11) 0.118(5) Uani 1 1 d . . . C14 C 0.1206(15) 0.3720(11) -0.6381(13) 0.177(10) Uani 1 1 d . . . H14A H 0.0945 0.3374 -0.6099 0.266 Uiso 1 1 calc R . . H14B H 0.0911 0.4226 -0.6420 0.266 Uiso 1 1 calc R . . H14C H 0.1814 0.3851 -0.6088 0.266 Uiso 1 1 calc R . . C15 C 0.1487(12) 0.3806(10) -0.7673(12) 0.147(7) Uani 1 1 d . . . H15A H 0.1221 0.4329 -0.7679 0.221 Uiso 1 1 calc R . . H15B H 0.1359 0.3512 -0.8217 0.221 Uiso 1 1 calc R . . H15C H 0.2110 0.3906 -0.7439 0.221 Uiso 1 1 calc R . . C16 C 0.0150(12) 0.3062(11) -0.7619(14) 0.168(9) Uani 1 1 d . . . H16A H -0.0099 0.2744 -0.7308 0.251 Uiso 1 1 calc R . . H16B H 0.0087 0.2737 -0.8141 0.251 Uiso 1 1 calc R . . H16C H -0.0148 0.3563 -0.7685 0.251 Uiso 1 1 calc R . . C17 C 0.3146(7) 0.1476(9) -0.3495(7) 0.081(4) Uani 1 1 d . . . C18 C 0.2627(10) 0.0871(9) -0.3266(8) 0.116(6) Uani 1 1 d . . . H18A H 0.2579 0.1074 -0.2737 0.174 Uiso 1 1 calc R . . H18B H 0.2903 0.0354 -0.3260 0.174 Uiso 1 1 calc R . . H18C H 0.2053 0.0785 -0.3651 0.174 Uiso 1 1 calc R . . C19 C 0.2724(8) 0.2293(8) -0.3445(7) 0.090(4) Uani 1 1 d . . . H19A H 0.3071 0.2712 -0.3573 0.135 Uiso 1 1 calc R . . H19B H 0.2684 0.2459 -0.2907 0.135 Uiso 1 1 calc R . . H19C H 0.2147 0.2229 -0.3825 0.135 Uiso 1 1 calc R . . C20 C 0.4013(8) 0.1535(11) -0.2857(7) 0.122(6) Uani 1 1 d . . . H20A H 0.4397 0.1952 -0.2941 0.182 Uiso 1 1 calc R . . H20B H 0.4266 0.1006 -0.2890 0.182 Uiso 1 1 calc R . . H20C H 0.3933 0.1685 -0.2332 0.182 Uiso 1 1 calc R . . C21 C 0.3868(7) -0.0992(7) -0.6831(7) 0.071(3) Uani 1 1 d . . . H21A H 0.4467 -0.0838 -0.6781 0.106 Uiso 1 1 calc R . . H21B H 0.3650 -0.1447 -0.7271 0.106 Uiso 1 1 calc R . . H21C H 0.3833 -0.1160 -0.6337 0.106 Uiso 1 1 calc R . . C22 C 0.2942(7) -0.0474(8) -0.8220(6) 0.079(3) Uani 1 1 d . . . H22A H 0.3403 -0.0259 -0.8401 0.119 Uiso 1 1 calc R . . H22B H 0.2390 -0.0314 -0.8532 0.119 Uiso 1 1 calc R . . H22C H 0.2936 -0.1071 -0.8289 0.119 Uiso 1 1 calc R . . N31 N 0.2532(5) -0.1946(5) -0.0598(5) 0.061(2) Uani 1 1 d . . . C32 C 0.2142(6) -0.1695(7) -0.0052(6) 0.065(3) Uani 1 1 d . . . H32A H 0.2183 -0.1127 0.0150 0.079 Uiso 1 1 calc R . . C33 C 0.1691(7) -0.2208(10) 0.0230(7) 0.087(4) Uani 1 1 d . . . H33A H 0.1413 -0.1993 0.0608 0.104 Uiso 1 1 calc R . . C34 C 0.1632(8) -0.3036(10) -0.0027(8) 0.092(4) Uani 1 1 d . . . C35 C 0.2004(8) -0.3295(8) -0.0611(7) 0.080(3) Uani 1 1 d . . . H35A H 0.1954 -0.3859 -0.0825 0.096 Uiso 1 1 calc R . . C36 C 0.2454(6) -0.2750(7) -0.0899(6) 0.059(3) Uani 1 1 d . . . C37 C 0.2875(7) -0.2989(7) -0.1525(6) 0.063(3) Uani 1 1 d . . . C38 C 0.2845(8) -0.3781(7) -0.1902(8) 0.085(4) Uani 1 1 d . . . H38A H 0.2524 -0.4197 -0.1776 0.102 Uiso 1 1 calc R . . C39 C 0.3278(9) -0.3979(7) -0.2463(8) 0.089(4) Uani 1 1 d . . . C40 C 0.3730(8) -0.3347(8) -0.2623(7) 0.083(4) Uani 1 1 d . . . H40A H 0.4053 -0.3453 -0.2989 0.099 Uiso 1 1 calc R . . C41 C 0.3710(7) -0.2557(6) -0.2246(6) 0.066(3) Uani 1 1 d . . . H41A H 0.4009 -0.2127 -0.2377 0.079 Uiso 1 1 calc R . . N42 N 0.3291(5) -0.2372(5) -0.1710(5) 0.0526(19) Uani 1 1 d . . . C43 C 0.1186(14) -0.3639(12) 0.0352(12) 0.135(6) Uani 1 1 d . . . C44 C 0.0286(13) -0.3672(18) -0.005(2) 0.31(2) Uani 1 1 d . . . H44A H -0.0016 -0.4068 0.0154 0.466 Uiso 1 1 calc R . . H44B H 0.0185 -0.3837 -0.0617 0.466 Uiso 1 1 calc R . . H44C H 0.0074 -0.3131 0.0055 0.466 Uiso 1 1 calc R . . C45 C 0.138(3) -0.3301(17) 0.1252(16) 0.32(2) Uani 1 1 d . . . H45A H 0.1137 -0.3689 0.1505 0.481 Uiso 1 1 calc R . . H45B H 0.1129 -0.2776 0.1319 0.481 Uiso 1 1 calc R . . H45C H 0.2004 -0.3225 0.1498 0.481 Uiso 1 1 calc R . . C46 C 0.1574(14) -0.4439(14) 0.0321(14) 0.183(10) Uani 1 1 d . . . H46A H 0.1287 -0.4810 0.0559 0.275 Uiso 1 1 calc R . . H46B H 0.2186 -0.4360 0.0615 0.275 Uiso 1 1 calc R . . H46C H 0.1505 -0.4675 -0.0234 0.275 Uiso 1 1 calc R . . C47 C 0.3286(14) -0.4858(10) -0.2867(14) 0.141(7) Uani 1 1 d . . . C48 C 0.3893(18) -0.4954(14) -0.3344(18) 0.243(16) Uani 1 1 d . . . H48A H 0.3696 -0.4671 -0.3801 0.364 Uiso 1 1 calc R . . H48B H 0.3921 -0.5536 -0.3531 0.364 Uiso 1 1 calc R . . H48C H 0.4463 -0.4720 -0.3016 0.364 Uiso 1 1 calc R . . C49 C 0.2485(18) -0.5190(13) -0.3325(17) 0.28(2) Uani 1 1 d . . . H49A H 0.2093 -0.5156 -0.2998 0.414 Uiso 1 1 calc R . . H49B H 0.2521 -0.5763 -0.3538 0.414 Uiso 1 1 calc R . . H49C H 0.2270 -0.4886 -0.3764 0.414 Uiso 1 1 calc R . . C50 C 0.3673(17) -0.5360(11) -0.2234(15) 0.197(11) Uani 1 1 d . . . H50A H 0.3369 -0.5291 -0.1831 0.295 Uiso 1 1 calc R . . H50B H 0.4280 -0.5180 -0.1985 0.295 Uiso 1 1 calc R . . H50C H 0.3622 -0.5938 -0.2474 0.295 Uiso 1 1 calc R . . C51 C 0.4009(7) -0.0506(6) -0.1539(6) 0.065(3) Uani 1 1 d . . . H51A H 0.4346 -0.0059 -0.1136 0.097 Uiso 1 1 calc R . . H51B H 0.3621 -0.0279 -0.1975 0.097 Uiso 1 1 calc R . . H51C H 0.4396 -0.0856 -0.1746 0.097 Uiso 1 1 calc R . . C52 C 0.3272(7) -0.0108(6) -0.0324(6) 0.068(3) Uani 1 1 d . . . H52A H 0.3599 0.0327 -0.0452 0.102 Uiso 1 1 calc R . . H52B H 0.3526 -0.0167 0.0233 0.102 Uiso 1 1 calc R . . H52C H 0.2676 0.0032 -0.0409 0.102 Uiso 1 1 calc R . . C61 C 0.4267(7) 0.0602(8) -0.7004(9) 0.077(4) Uani 1 1 d . . . H61A H 0.481(8) 0.040(7) -0.680(7) 0.092 Uiso 1 1 calc . . . H61B H 0.453(8) 0.019(7) -0.738(7) 0.092 Uiso 1 1 d . . . C62 C 0.4151(7) 0.1389(7) -0.7318(7) 0.068(3) Uani 1 1 d . . . C63 C 0.4020(7) 0.1435(7) -0.8107(7) 0.069(3) Uani 1 1 d . . . H63A H 0.3994 0.0947 -0.8470 0.082 Uiso 1 1 calc R . . C64 C 0.3924(7) 0.2170(7) -0.8388(7) 0.073(3) Uani 1 1 d . . . H64A H 0.3844 0.2179 -0.8935 0.088 Uiso 1 1 calc R . . C65 C 0.3943(7) 0.2881(8) -0.7888(7) 0.074(3) Uani 1 1 d . . . C66 C 0.4059(9) 0.2870(8) -0.7099(9) 0.096(4) Uani 1 1 d . . . H66A H 0.4068 0.3362 -0.6747 0.115 Uiso 1 1 calc R . . C67 C 0.4163(8) 0.2144(8) -0.6825(6) 0.076(3) Uani 1 1 d . . . H67A H 0.4247 0.2145 -0.6275 0.091 Uiso 1 1 calc R . . C68 C 0.3879(10) 0.3679(8) -0.8185(10) 0.096(4) Uani 1 1 d . . . O69 O 0.3852(8) 0.4312(6) -0.7697(7) 0.134(4) Uani 1 1 d . . . H69A H 0.3813 0.4724 -0.7925 0.161 Uiso 1 1 calc R . . O70 O 0.3865(7) 0.3710(5) -0.8874(6) 0.110(3) Uani 1 1 d . . . C71 C 0.4460(7) -0.1389(6) -0.0246(6) 0.067(3) Uani 1 1 d . . . H71A H 0.4900 -0.1444 -0.0529 0.080 Uiso 1 1 calc R . . H71B H 0.4643 -0.0905 0.0177 0.080 Uiso 1 1 calc R . . C72 C 0.4432(6) -0.2126(6) 0.0130(6) 0.062(3) Uani 1 1 d . . . C73 C 0.4191(7) -0.2088(7) 0.0823(6) 0.064(3) Uani 1 1 d . . . H73A H 0.4090 -0.1574 0.1083 0.077 Uiso 1 1 calc R . . C74 C 0.4096(7) -0.2773(7) 0.1136(6) 0.068(3) Uani 1 1 d . . . H74A H 0.3918 -0.2727 0.1601 0.082 Uiso 1 1 calc R . . C75 C 0.4255(7) -0.3529(7) 0.0790(6) 0.064(3) Uani 1 1 d . . . C76 C 0.4517(7) -0.3564(7) 0.0114(7) 0.071(3) Uani 1 1 d . . . H76A H 0.4632 -0.4078 -0.0134 0.085 Uiso 1 1 calc R . . C77 C 0.4615(7) -0.2887(7) -0.0207(7) 0.069(3) Uani 1 1 d . . . H77A H 0.4810 -0.2934 -0.0663 0.083 Uiso 1 1 calc R . . C78 C 0.4085(8) -0.4297(9) 0.1081(9) 0.085(4) Uani 1 1 d . . . O79 O 0.4150(6) -0.4970(5) 0.0656(6) 0.106(3) Uani 1 1 d . . . H79A H 0.4035 -0.5362 0.0865 0.127 Uiso 1 1 calc R . . O80 O 0.3911(7) -0.4235(6) 0.1723(6) 0.109(3) Uani 1 1 d . . . N81 N 0.1976(5) -0.0700(6) -0.7084(5) 0.066(2) Uani 1 1 d . . . C82 C 0.1260(7) -0.0728(8) -0.7685(6) 0.076(3) Uani 1 1 d . . . H82A H 0.1273 -0.0466 -0.8119 0.092 Uiso 1 1 calc R . . C83 C 0.0506(8) -0.1119(9) -0.7702(7) 0.093(4) Uani 1 1 d . . . H83A H 0.0010 -0.1124 -0.8142 0.111 Uiso 1 1 calc R . . C84 C 0.0467(8) -0.1501(9) -0.7089(8) 0.087(4) Uani 1 1 d . . . C85 C 0.1222(8) -0.1511(8) -0.6492(7) 0.081(4) Uani 1 1 d . . . H85A H 0.1233 -0.1809 -0.6075 0.097 Uiso 1 1 calc R . . C86 C 0.1956(7) -0.1096(7) -0.6493(6) 0.067(3) Uani 1 1 d . . . H86A H 0.2462 -0.1089 -0.6063 0.080 Uiso 1 1 calc R . . C87 C -0.0374(9) -0.1897(11) -0.7122(8) 0.127(7) Uani 1 1 d . . . H87A H -0.0837 -0.1551 -0.7350 0.152 Uiso 1 1 calc R . . H87B H -0.0472 -0.2430 -0.7479 0.152 Uiso 1 1 calc R . . N88 N -0.0423(6) -0.2028(8) -0.6326(7) 0.101(4) Uani 1 1 d . . . H88A H -0.0477 -0.2524 -0.6222 0.121 Uiso 1 1 calc R . . C89 C -0.0380(7) -0.1357(13) -0.5759(9) 0.099(5) Uani 1 1 d . . . O90 O -0.0274(6) -0.0672(7) -0.5862(5) 0.097(3) Uani 1 1 d . . . N91 N 0.2126(5) -0.0984(5) -0.1896(5) 0.056(2) Uani 1 1 d . . . C92 C 0.2037(7) -0.1146(6) -0.2678(6) 0.060(3) Uani 1 1 d . . . H92A H 0.2527 -0.1288 -0.2840 0.072 Uiso 1 1 calc R . . C93 C 0.1269(7) -0.1117(7) -0.3259(6) 0.069(3) Uani 1 1 d . . . H93A H 0.1245 -0.1221 -0.3803 0.083 Uiso 1 1 calc R . . C94 C 0.0554(6) -0.0940(8) -0.3049(6) 0.071(3) Uani 1 1 d . . . C95 C 0.0643(7) -0.0751(7) -0.2234(7) 0.076(3) Uani 1 1 d . . . H95A H 0.0160 -0.0614 -0.2059 0.091 Uiso 1 1 calc R . . C96 C 0.1417(7) -0.0764(7) -0.1703(6) 0.070(3) Uani 1 1 d . . . H96A H 0.1466 -0.0608 -0.1157 0.085 Uiso 1 1 calc R . . C97 C -0.0329(7) -0.0965(10) -0.3634(7) 0.098(5) Uani 1 1 d . . . H97A H -0.0659 -0.1472 -0.3632 0.117 Uiso 1 1 calc R . . H97B H -0.0631 -0.0497 -0.3457 0.117 Uiso 1 1 calc R . . N98 N -0.0313(6) -0.0934(8) -0.4432(6) 0.082(3) Uani 1 1 d . . . H98A H -0.0205 -0.0460 -0.4561 0.099 Uiso 1 1 calc R . . C99 C -0.0448(7) -0.1570(10) -0.4952(7) 0.073(4) Uani 1 1 d . . . O100 O -0.0659(6) -0.2296(7) -0.4929(6) 0.109(3) Uani 1 1 d . . . P100 P 0.0571(6) 0.4245(5) -1.2296(6) 0.103(3) Uani 0.50 1 d P . . F101 F 0.0042(16) 0.4762(13) -1.1787(15) 0.177(9) Uani 0.50 1 d P . . F102 F 0.0360(17) 0.4789(14) -1.2898(14) 0.180(10) Uani 0.50 1 d P . . F103 F -0.0206(13) 0.3677(14) -1.2829(15) 0.188(11) Uani 0.50 1 d P . . F104 F 0.1062(13) 0.3729(9) -1.2814(11) 0.131(7) Uani 0.50 1 d P . . F105 F 0.1388(11) 0.4782(10) -1.1782(11) 0.133(7) Uani 0.50 1 d P . . F106 F 0.0771(12) 0.3676(10) -1.1655(10) 0.119(5) Uani 0.50 1 d P . . P200 P 0.3205(2) -0.1937(2) -0.44452(19) 0.0810(9) Uani 1 1 d . . . F201 F 0.2763(8) -0.2416(6) -0.5290(5) 0.155(4) Uani 1 1 d . . . F202 F 0.3871(6) -0.1509(5) -0.4799(5) 0.120(3) Uani 1 1 d . . . F203 F 0.2542(5) -0.2338(5) -0.4084(5) 0.117(3) Uani 1 1 d . . . F204 F 0.3805(6) -0.2664(5) -0.4273(5) 0.113(3) Uani 1 1 d . . . F205 F 0.2591(5) -0.1209(5) -0.4632(4) 0.111(2) Uani 1 1 d . . . F206 F 0.3666(5) -0.1416(5) -0.3593(4) 0.101(2) Uani 1 1 d . . . P300 P 0.0000 0.0000 0.0000 0.0964(18) Uani 1 2 d S . . F301 F -0.0081(9) -0.0500(11) 0.0617(8) 0.231(7) Uani 1 1 d . . . F302 F 0.0113(8) 0.0739(10) 0.0644(8) 0.214(7) Uani 1 1 d . . . F303 F 0.0993(6) -0.0038(8) 0.0283(6) 0.171(5) Uani 1 1 d . . . C401 C 0.200(2) 0.1491(16) -1.1389(18) 0.123(11) Uiso 0.50 1 d PD . . H40B H 0.2353 0.1534 -1.1740 0.185 Uiso 0.50 1 calc PR . . H40C H 0.1390 0.1462 -1.1696 0.185 Uiso 0.50 1 calc PR . . H40D H 0.2118 0.0998 -1.1148 0.185 Uiso 0.50 1 calc PR . . C402 C 0.2186(16) 0.2191(17) -1.0779(15) 0.141(13) Uiso 0.50 1 d PD . . C403 C 0.2821(19) 0.2698(16) -1.0948(19) 0.130(11) Uiso 0.50 1 d PD . . H40E H 0.3033 0.2388 -1.1358 0.194 Uiso 0.50 1 calc PR . . H40F H 0.3300 0.2865 -1.0464 0.194 Uiso 0.50 1 calc PR . . H40G H 0.2561 0.3184 -1.1138 0.194 Uiso 0.50 1 calc PR . . O404 O 0.182(2) 0.2263(19) -1.0269(18) 0.197(12) Uiso 0.50 1 d PD . . C501 C 0.499(2) -0.6016(19) -0.482(2) 0.164(15) Uiso 0.50 1 d PD . . H50D H 0.5597 -0.6054 -0.4529 0.246 Uiso 0.50 1 calc PR . . H50E H 0.4806 -0.5487 -0.4634 0.246 Uiso 0.50 1 calc PR . . H50F H 0.4931 -0.6068 -0.5389 0.246 Uiso 0.50 1 calc PR . . C502 C 0.4481(15) -0.6659(15) -0.4687(13) 0.104(9) Uiso 0.50 1 d PD . . C503 C 0.508(2) -0.7037(17) -0.4086(17) 0.129(11) Uiso 0.50 1 d PD . . H50G H 0.5652 -0.6754 -0.3946 0.194 Uiso 0.50 1 calc PR . . H50H H 0.5108 -0.7613 -0.4297 0.194 Uiso 0.50 1 calc PR . . H50I H 0.4886 -0.6998 -0.3612 0.194 Uiso 0.50 1 calc PR . . O504 O 0.3744(17) -0.6719(17) -0.5014(16) 0.173(10) Uiso 0.50 1 d PD . . C601 C 0.101(4) 0.650(3) -0.429(3) 0.104(17) Uiso 0.25 1 d PD . . C602 C 0.041(3) 0.586(3) -0.488(4) 0.18(4) Uiso 0.25 1 d PD . . C603 C 0.024(5) 0.623(5) -0.561(3) 0.19(4) Uiso 0.25 1 d PD . . O604 O 0.018(4) 0.523(3) -0.471(3) 0.18(2) Uiso 0.25 1 d PD . . C701 C 0.337(6) 0.535(6) -0.623(6) 0.27(6) Uiso 0.25 1 d PD . . C702 C 0.256(4) 0.576(3) -0.628(3) 0.18(3) Uiso 0.25 1 d PD . . C703 C 0.249(4) 0.617(3) -0.698(3) 0.106(17) Uiso 0.25 1 d PD . . O704 O 0.211(3) 0.576(3) -0.585(3) 0.164(19) Uiso 0.25 1 d PD . . 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 0.0474(2) 0.0716(3) 0.0560(3) 0.0175(2) 0.02265(19) 0.01755(19) Pt2 0.0500(2) 0.0572(3) 0.0551(2) 0.01305(18) 0.01870(19) 0.00462(18) N1 0.054(5) 0.091(7) 0.068(6) 0.022(5) 0.028(5) 0.031(5) C2 0.068(8) 0.098(9) 0.086(8) 0.048(7) 0.033(7) 0.033(7) C3 0.087(10) 0.120(11) 0.089(9) 0.042(9) 0.035(8) 0.042(9) C4 0.092(10) 0.082(9) 0.130(12) 0.052(9) 0.038(9) 0.037(7) C5 0.086(9) 0.081(8) 0.090(8) 0.027(7) 0.050(7) 0.044(7) C6 0.052(6) 0.073(7) 0.079(8) 0.020(6) 0.028(6) 0.019(5) C7 0.047(6) 0.062(6) 0.079(7) 0.022(6) 0.026(5) 0.015(5) C8 0.050(6) 0.066(7) 0.074(7) 0.011(6) 0.024(6) 0.017(5) C9 0.046(6) 0.076(7) 0.067(7) -0.008(6) 0.016(5) 0.000(5) C10 0.051(6) 0.085(8) 0.059(7) 0.004(6) 0.006(5) 0.017(6) C11 0.048(6) 0.073(7) 0.073(7) 0.009(6) 0.014(6) 0.011(5) N12 0.041(5) 0.061(5) 0.067(5) 0.014(4) 0.017(4) 0.016(4) C13 0.125(14) 0.113(12) 0.147(15) 0.056(11) 0.069(12) 0.072(10) C14 0.27(3) 0.135(15) 0.19(2) 0.084(14) 0.13(2) 0.150(17) C15 0.155(17) 0.123(14) 0.188(19) 0.082(13) 0.058(15) 0.052(12) C16 0.114(15) 0.134(15) 0.28(3) 0.074(17) 0.074(17) 0.071(12) C17 0.063(8) 0.124(11) 0.056(7) 0.000(7) 0.025(6) 0.016(7) C18 0.151(14) 0.168(15) 0.081(9) 0.075(9) 0.080(10) 0.099(12) C19 0.080(9) 0.102(10) 0.080(8) -0.016(7) 0.024(7) 0.023(7) C20 0.073(9) 0.211(18) 0.057(7) -0.034(9) 0.009(7) 0.033(10) C21 0.063(7) 0.083(8) 0.078(7) 0.015(6) 0.037(6) 0.026(6) C22 0.067(7) 0.119(10) 0.067(7) 0.021(7) 0.039(6) 0.029(7) N31 0.050(5) 0.075(6) 0.060(5) 0.026(5) 0.010(4) 0.006(4) C32 0.052(6) 0.093(8) 0.055(6) 0.017(6) 0.020(5) -0.002(6) C33 0.059(8) 0.132(12) 0.071(8) 0.011(8) 0.026(6) -0.007(8) C34 0.076(9) 0.118(12) 0.089(9) 0.035(9) 0.031(7) -0.018(8) C35 0.080(8) 0.078(8) 0.091(9) 0.032(7) 0.030(7) -0.003(6) C36 0.038(5) 0.067(7) 0.073(7) 0.024(6) 0.011(5) 0.002(5) C37 0.053(6) 0.067(7) 0.069(7) 0.013(6) 0.015(5) 0.013(5) C38 0.076(8) 0.069(8) 0.107(10) 0.003(7) 0.027(8) -0.008(6) C39 0.099(10) 0.062(8) 0.097(10) -0.002(7) 0.021(8) 0.014(7) C40 0.076(8) 0.088(9) 0.089(9) -0.004(7) 0.039(7) 0.018(7) C41 0.068(7) 0.056(6) 0.076(7) 0.012(6) 0.025(6) 0.006(5) N42 0.048(5) 0.059(5) 0.054(5) 0.009(4) 0.020(4) 0.009(4) C43 0.145(17) 0.134(15) 0.152(16) 0.035(13) 0.080(14) -0.029(13) C44 0.075(14) 0.34(4) 0.59(7) 0.29(4) 0.11(2) -0.014(18) C45 0.58(7) 0.25(3) 0.21(3) 0.01(2) 0.26(4) -0.16(4) C46 0.17(2) 0.19(2) 0.26(3) 0.13(2) 0.109(19) 0.000(17) C47 0.146(17) 0.083(11) 0.181(19) -0.030(12) 0.054(15) 0.021(11) C48 0.27(3) 0.15(2) 0.36(4) -0.07(2) 0.23(3) -0.008(19) C49 0.22(3) 0.118(17) 0.33(4) -0.12(2) -0.09(3) 0.026(17) C50 0.27(3) 0.087(13) 0.23(2) 0.024(15) 0.05(2) 0.081(16) C51 0.061(7) 0.065(7) 0.068(7) 0.013(5) 0.020(5) -0.006(5) C52 0.068(7) 0.071(7) 0.062(6) -0.002(5) 0.023(6) 0.009(6) C61 0.047(7) 0.095(9) 0.106(10) 0.046(8) 0.035(7) 0.021(6) C62 0.048(6) 0.089(8) 0.078(8) 0.038(7) 0.025(6) 0.013(6) C63 0.068(7) 0.078(8) 0.078(8) 0.027(6) 0.041(6) 0.018(6) C64 0.074(8) 0.088(9) 0.074(7) 0.021(7) 0.041(6) 0.019(6) C65 0.073(8) 0.091(9) 0.076(8) 0.033(7) 0.041(6) 0.020(6) C66 0.112(11) 0.067(8) 0.128(12) 0.017(8) 0.066(10) -0.003(7) C67 0.099(9) 0.093(9) 0.053(6) 0.027(6) 0.040(6) -0.002(7) C68 0.119(12) 0.078(9) 0.122(12) 0.028(9) 0.076(10) 0.031(8) O69 0.206(12) 0.091(7) 0.155(10) 0.039(7) 0.120(10) 0.038(7) O70 0.168(10) 0.095(7) 0.104(7) 0.046(5) 0.081(7) 0.027(6) C71 0.054(6) 0.072(7) 0.068(7) 0.024(6) 0.001(5) 0.007(5) C72 0.045(6) 0.068(7) 0.064(7) 0.011(6) 0.004(5) 0.003(5) C73 0.059(7) 0.069(7) 0.059(6) 0.006(6) 0.010(5) 0.023(5) C74 0.065(7) 0.093(9) 0.050(6) 0.023(6) 0.017(5) 0.027(6) C75 0.067(7) 0.078(8) 0.060(6) 0.028(6) 0.032(6) 0.020(6) C76 0.064(7) 0.064(7) 0.091(8) 0.022(6) 0.025(6) 0.020(5) C77 0.061(7) 0.084(8) 0.070(7) 0.020(6) 0.026(6) 0.016(6) C78 0.084(9) 0.088(10) 0.095(10) 0.034(8) 0.034(8) 0.027(7) O79 0.133(8) 0.073(6) 0.130(8) 0.038(6) 0.057(7) 0.025(6) O80 0.128(8) 0.127(8) 0.110(7) 0.071(6) 0.065(7) 0.052(6) N81 0.048(5) 0.096(7) 0.056(5) 0.004(5) 0.020(4) 0.012(5) C82 0.058(7) 0.118(10) 0.049(6) 0.003(6) 0.016(6) 0.012(7) C83 0.052(7) 0.163(13) 0.052(7) -0.011(8) 0.012(6) 0.002(8) C84 0.056(8) 0.130(11) 0.071(8) -0.001(8) 0.025(6) -0.014(7) C85 0.067(8) 0.117(10) 0.056(7) 0.009(7) 0.016(6) -0.007(7) C86 0.059(7) 0.090(8) 0.056(6) 0.020(6) 0.020(5) 0.008(6) C87 0.090(10) 0.217(18) 0.060(8) -0.011(9) 0.025(7) -0.059(11) N88 0.049(6) 0.154(11) 0.092(8) 0.014(8) 0.015(6) -0.028(6) C89 0.031(6) 0.172(17) 0.084(10) 0.020(12) 0.001(6) -0.005(9) O90 0.074(6) 0.147(9) 0.072(6) 0.036(6) 0.016(5) 0.008(6) N91 0.049(5) 0.068(5) 0.059(5) 0.023(4) 0.020(4) 0.015(4) C92 0.054(6) 0.079(7) 0.059(6) 0.026(5) 0.026(5) 0.014(5) C93 0.053(7) 0.109(9) 0.053(6) 0.024(6) 0.023(5) 0.018(6) C94 0.040(6) 0.118(10) 0.061(7) 0.030(6) 0.019(5) 0.013(6) C95 0.061(7) 0.114(10) 0.074(8) 0.042(7) 0.038(6) 0.038(7) C96 0.062(7) 0.106(9) 0.051(6) 0.020(6) 0.023(6) 0.033(6) C97 0.044(7) 0.188(15) 0.072(8) 0.046(9) 0.021(6) 0.020(8) N98 0.060(6) 0.146(10) 0.047(5) 0.032(6) 0.017(5) 0.009(6) C99 0.051(7) 0.125(12) 0.060(8) 0.059(8) 0.018(6) 0.021(7) O100 0.089(7) 0.146(9) 0.101(7) 0.033(7) 0.034(6) 0.004(6) P100 0.109(6) 0.070(4) 0.142(7) 0.014(5) 0.059(6) 0.015(4) F101 0.22(3) 0.131(15) 0.23(2) 0.068(16) 0.13(2) 0.088(16) F102 0.26(3) 0.162(18) 0.19(2) 0.124(17) 0.12(2) 0.106(18) F103 0.105(15) 0.17(2) 0.21(2) -0.004(18) -0.050(15) 0.029(14) F104 0.181(18) 0.087(10) 0.166(16) -0.006(10) 0.128(15) -0.011(11) F105 0.128(14) 0.096(11) 0.158(15) -0.045(11) 0.054(12) -0.045(10) F106 0.131(14) 0.112(12) 0.125(13) 0.016(11) 0.058(11) 0.020(10) P200 0.085(2) 0.098(2) 0.068(2) 0.0170(18) 0.0335(18) 0.0170(19) F201 0.224(11) 0.141(8) 0.081(5) -0.016(5) 0.031(6) 0.058(8) F202 0.159(8) 0.110(6) 0.133(7) 0.047(5) 0.095(6) 0.027(5) F203 0.100(6) 0.131(7) 0.130(7) 0.015(5) 0.054(5) -0.010(5) F204 0.125(7) 0.108(6) 0.127(6) 0.048(5) 0.055(5) 0.042(5) F205 0.109(6) 0.125(6) 0.097(5) 0.015(5) 0.027(5) 0.042(5) F206 0.091(5) 0.134(6) 0.075(4) 0.011(4) 0.024(4) -0.006(4) P300 0.069(3) 0.184(6) 0.046(2) 0.028(3) 0.024(2) 0.051(3) F301 0.197(13) 0.35(2) 0.153(11) 0.131(13) 0.021(9) -0.015(13) F302 0.147(10) 0.280(16) 0.192(12) -0.091(12) 0.079(9) 0.015(10) F303 0.078(6) 0.254(13) 0.167(9) 0.002(9) 0.026(6) 0.066(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C22 2.041(10) . ? Pt1 C21 2.050(10) . ? Pt1 C61 2.051(11) . ? Pt1 N12 2.129(8) . ? Pt1 N1 2.151(9) . ? Pt1 N81 2.182(9) . ? Pt2 C52 2.044(9) . ? Pt2 C51 2.053(9) . ? Pt2 C71 2.076(10) . ? Pt2 N42 2.145(8) . ? Pt2 N31 2.151(8) . ? Pt2 N91 2.152(8) . ? N1 C2 1.335(13) . ? N1 C6 1.350(13) . ? C2 C3 1.327(16) . ? C3 C4 1.376(18) . ? C4 C5 1.401(17) . ? C4 C13 1.552(18) . ? C5 C6 1.383(14) . ? C6 C7 1.486(15) . ? C7 N12 1.359(12) . ? C7 C8 1.388(14) . ? C8 C9 1.390(15) . ? C9 C10 1.405(14) . ? C9 C17 1.509(14) . ? C10 C11 1.366(14) . ? C11 N12 1.345(13) . ? C13 C14 1.45(2) . ? C13 C15 1.55(2) . ? C13 C16 1.57(2) . ? C17 C18 1.475(18) . ? C17 C20 1.528(16) . ? C17 C19 1.540(17) . ? N31 C32 1.334(13) . ? N31 C36 1.350(13) . ? C32 C33 1.355(15) . ? C33 C34 1.374(18) . ? C34 C35 1.373(17) . ? C34 C43 1.565(19) . ? C35 C36 1.396(14) . ? C36 C37 1.485(14) . ? C37 N42 1.348(12) . ? C37 C38 1.376(15) . ? C38 C39 1.390(17) . ? C39 C40 1.380(17) . ? C39 C47 1.531(18) . ? C40 C41 1.387(15) . ? C41 N42 1.334(12) . ? C43 C44 1.43(3) . ? C43 C46 1.49(3) . ? C43 C45 1.55(3) . ? C47 C49 1.38(3) . ? C47 C48 1.48(3) . ? C47 C50 1.51(3) . ? C61 C62 1.492(16) . ? C62 C63 1.375(15) . ? C62 C67 1.415(16) . ? C63 C64 1.384(15) . ? C64 C65 1.362(15) . ? C65 C66 1.368(17) . ? C65 C68 1.494(17) . ? C66 C67 1.365(17) . ? C68 O70 1.231(15) . ? C68 O69 1.271(15) . ? C71 C72 1.488(14) . ? C72 C77 1.394(14) . ? C72 C73 1.396(14) . ? C73 C74 1.364(15) . ? C74 C75 1.379(14) . ? C75 C76 1.385(14) . ? C75 C78 1.496(16) . ? C76 C77 1.364(15) . ? C78 O80 1.248(15) . ? C78 O79 1.278(15) . ? N81 C86 1.331(13) . ? N81 C82 1.332(13) . ? C82 C83 1.368(16) . ? C83 C84 1.360(18) . ? C84 C85 1.379(16) . ? C84 C87 1.489(16) . ? C85 C86 1.370(15) . ? C87 N88 1.493(16) . ? N88 C89 1.374(19) . ? C89 O90 1.196(18) . ? C89 C99 1.567(19) . ? N91 C96 1.343(12) . ? N91 C92 1.345(12) . ? C92 C93 1.383(14) . ? C93 C94 1.351(14) . ? C94 C95 1.404(15) . ? C94 C97 1.511(15) . ? C95 C96 1.346(14) . ? C97 N98 1.441(14) . ? N98 C99 1.265(16) . ? C99 O100 1.256(15) . ? P100 F102 1.478(19) . ? P100 F103 1.54(2) . ? P100 F105 1.551(17) . ? P100 F104 1.568(16) . ? P100 F106 1.559(19) . ? P100 F101 1.60(2) . ? P200 F201 1.552(9) . ? P200 F204 1.585(8) . ? P200 F203 1.591(8) . ? P200 F206 1.592(7) . ? P200 F205 1.601(8) . ? P200 F202 1.607(8) . ? P300 F301 1.507(12) 2 ? P300 F301 1.507(12) . ? P300 F302 1.516(11) . ? P300 F302 1.516(11) 2 ? P300 F303 1.559(8) . ? P300 F303 1.559(8) 2 ? C401 C402 1.427(18) . ? C402 O404 1.219(18) . ? C402 C403 1.447(18) . ? C501 C502 1.430(18) . ? C502 O504 1.171(18) . ? C502 C503 1.459(18) . ? C601 C602 1.50(2) . ? C602 O604 1.20(2) . ? C602 C603 1.49(2) . ? C602 O604 1.96(8) 2_564 ? O604 O604 1.17(10) 2_564 ? O604 C602 1.96(8) 2_564 ? C701 C702 1.50(2) . ? C702 O704 1.20(2) . ? C702 C703 1.48(2) . ? 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 C22 Pt1 C21 85.4(5) . . ? C22 Pt1 C61 90.9(5) . . ? C21 Pt1 C61 86.0(5) . . ? C22 Pt1 N12 176.6(4) . . ? C21 Pt1 N12 97.9(4) . . ? C61 Pt1 N12 90.2(5) . . ? C22 Pt1 N1 99.8(4) . . ? C21 Pt1 N1 174.7(4) . . ? C61 Pt1 N1 94.2(4) . . ? N12 Pt1 N1 76.9(3) . . ? C22 Pt1 N81 89.1(4) . . ? C21 Pt1 N81 92.3(4) . . ? C61 Pt1 N81 178.2(4) . . ? N12 Pt1 N81 89.8(3) . . ? N1 Pt1 N81 87.5(3) . . ? C52 Pt2 C51 85.3(4) . . ? C52 Pt2 C71 89.7(4) . . ? C51 Pt2 C71 87.2(4) . . ? C52 Pt2 N42 174.1(4) . . ? C51 Pt2 N42 100.4(4) . . ? C71 Pt2 N42 89.3(4) . . ? C52 Pt2 N31 98.2(4) . . ? C51 Pt2 N31 175.9(4) . . ? C71 Pt2 N31 95.0(4) . . ? N42 Pt2 N31 76.1(3) . . ? C52 Pt2 N91 91.8(4) . . ? C51 Pt2 N91 91.6(4) . . ? C71 Pt2 N91 178.0(4) . . ? N42 Pt2 N91 89.3(3) . . ? N31 Pt2 N91 86.1(3) . . ? C2 N1 C6 118.2(10) . . ? C2 N1 Pt1 126.5(8) . . ? C6 N1 Pt1 115.1(7) . . ? C3 C2 N1 124.0(13) . . ? C2 C3 C4 120.3(13) . . ? C3 C4 C5 117.0(12) . . ? C3 C4 C13 123.1(14) . . ? C5 C4 C13 119.9(14) . . ? C6 C5 C4 120.0(12) . . ? N1 C6 C5 120.5(11) . . ? N1 C6 C7 116.3(9) . . ? C5 C6 C7 123.1(10) . . ? N12 C7 C8 121.7(10) . . ? N12 C7 C6 114.8(9) . . ? C8 C7 C6 123.5(9) . . ? C9 C8 C7 121.8(10) . . ? C8 C9 C10 115.0(9) . . ? C8 C9 C17 124.5(10) . . ? C10 C9 C17 120.3(11) . . ? C11 C10 C9 120.9(11) . . ? N12 C11 C10 123.7(10) . . ? C11 N12 C7 116.8(9) . . ? C11 N12 Pt1 126.5(7) . . ? C7 N12 Pt1 116.3(7) . . ? C14 C13 C4 113.8(14) . . ? C14 C13 C15 112.9(17) . . ? C4 C13 C15 106.5(12) . . ? C14 C13 C16 108.4(16) . . ? C4 C13 C16 107.3(14) . . ? C15 C13 C16 107.7(15) . . ? C18 C17 C9 111.0(11) . . ? C18 C17 C20 103.4(12) . . ? C9 C17 C20 111.5(9) . . ? C18 C17 C19 107.9(10) . . ? C9 C17 C19 112.0(11) . . ? C20 C17 C19 110.7(11) . . ? C32 N31 C36 118.2(9) . . ? C32 N31 Pt2 125.7(8) . . ? C36 N31 Pt2 116.1(7) . . ? N31 C32 C33 123.3(12) . . ? C32 C33 C34 120.6(12) . . ? C33 C34 C35 116.3(11) . . ? C33 C34 C43 120.9(14) . . ? C35 C34 C43 122.8(15) . . ? C34 C35 C36 121.8(12) . . ? N31 C36 C35 119.7(10) . . ? N31 C36 C37 115.7(9) . . ? C35 C36 C37 124.6(11) . . ? N42 C37 C38 121.6(10) . . ? N42 C37 C36 115.4(9) . . ? C38 C37 C36 123.0(10) . . ? C37 C38 C39 120.9(11) . . ? C38 C39 C40 116.9(11) . . ? C38 C39 C47 122.2(14) . . ? C40 C39 C47 120.8(14) . . ? C41 C40 C39 119.4(11) . . ? N42 C41 C40 123.2(10) . . ? C41 N42 C37 117.8(9) . . ? C41 N42 Pt2 125.4(7) . . ? C37 N42 Pt2 116.6(6) . . ? C44 C43 C46 115(2) . . ? C44 C43 C45 111(2) . . ? C46 C43 C45 105(2) . . ? C44 C43 C34 106.8(18) . . ? C46 C43 C34 110.5(15) . . ? C45 C43 C34 108.4(15) . . ? C49 C47 C48 110(2) . . ? C49 C47 C50 111(2) . . ? C48 C47 C50 101(2) . . ? C49 C47 C39 112.9(17) . . ? C48 C47 C39 113.5(17) . . ? C50 C47 C39 108.2(17) . . ? C62 C61 Pt1 114.4(8) . . ? C63 C62 C67 115.0(10) . . ? C63 C62 C61 122.7(12) . . ? C67 C62 C61 122.4(11) . . ? C62 C63 C64 122.0(11) . . ? C65 C64 C63 120.8(11) . . ? C64 C65 C66 119.7(12) . . ? C64 C65 C68 120.7(11) . . ? C66 C65 C68 119.6(12) . . ? C67 C66 C65 119.2(12) . . ? C66 C67 C62 123.3(11) . . ? O70 C68 O69 122.3(13) . . ? O70 C68 C65 120.5(12) . . ? O69 C68 C65 117.3(13) . . ? C72 C71 Pt2 114.6(7) . . ? C77 C72 C73 117.1(10) . . ? C77 C72 C71 121.6(10) . . ? C73 C72 C71 121.2(10) . . ? C74 C73 C72 121.5(10) . . ? C73 C74 C75 121.3(10) . . ? C74 C75 C76 117.2(10) . . ? C74 C75 C78 122.2(10) . . ? C76 C75 C78 120.4(11) . . ? C77 C76 C75 122.3(11) . . ? C76 C77 C72 120.4(11) . . ? O80 C78 O79 125.0(13) . . ? O80 C78 C75 118.2(12) . . ? O79 C78 C75 116.8(12) . . ? C86 N81 C82 118.0(10) . . ? C86 N81 Pt1 120.4(7) . . ? C82 N81 Pt1 121.6(8) . . ? N81 C82 C83 122.7(12) . . ? C82 C83 C84 120.1(11) . . ? C83 C84 C85 116.9(11) . . ? C83 C84 C87 118.1(12) . . ? C85 C84 C87 124.9(13) . . ? C86 C85 C84 120.7(12) . . ? N81 C86 C85 121.4(11) . . ? N88 C87 C84 112.8(11) . . ? C89 N88 C87 118.6(14) . . ? O90 C89 N88 123.1(15) . . ? O90 C89 C99 123.0(17) . . ? N88 C89 C99 113.9(16) . . ? C96 N91 C92 115.5(9) . . ? C96 N91 Pt2 123.5(7) . . ? C92 N91 Pt2 120.7(6) . . ? N91 C92 C93 123.4(9) . . ? C94 C93 C92 119.8(10) . . ? C93 C94 C95 117.3(10) . . ? C93 C94 C97 124.1(10) . . ? C95 C94 C97 118.6(9) . . ? C96 C95 C94 119.5(10) . . ? C95 C96 N91 124.3(10) . . ? N98 C97 C94 113.2(9) . . ? C99 N98 C97 121.8(12) . . ? O100 C99 N98 131.1(12) . . ? O100 C99 C89 118.1(15) . . ? N98 C99 C89 110.7(14) . . ? F102 P100 F103 87.2(16) . . ? F102 P100 F105 93.3(14) . . ? F103 P100 F105 176.4(13) . . ? F102 P100 F104 88.4(12) . . ? F103 P100 F104 83.2(12) . . ? F105 P100 F104 93.3(10) . . ? F102 P100 F106 178.5(13) . . ? F103 P100 F106 92.3(13) . . ? F105 P100 F106 87.3(12) . . ? F104 P100 F106 92.9(10) . . ? F102 P100 F101 90.9(12) . . ? F103 P100 F101 95.2(14) . . ? F105 P100 F101 88.3(13) . . ? F104 P100 F101 178.3(15) . . ? F106 P100 F101 87.7(11) . . ? F201 P200 F204 89.0(5) . . ? F201 P200 F203 92.4(6) . . ? F204 P200 F203 90.2(5) . . ? F201 P200 F206 177.8(6) . . ? F204 P200 F206 92.3(5) . . ? F203 P200 F206 89.3(4) . . ? F201 P200 F205 90.1(5) . . ? F204 P200 F205 179.1(5) . . ? F203 P200 F205 89.8(5) . . ? F206 P200 F205 88.6(4) . . ? F201 P200 F202 88.6(6) . . ? F204 P200 F202 90.8(5) . . ? F203 P200 F202 178.6(5) . . ? F206 P200 F202 89.7(5) . . ? F205 P200 F202 89.2(5) . . ? F301 P300 F301 180.0(13) 2 . ? F301 P300 F302 93.8(8) 2 . ? F301 P300 F302 86.2(8) . . ? F301 P300 F302 86.2(8) 2 2 ? F301 P300 F302 93.8(8) . 2 ? F302 P300 F302 180.0(10) . 2 ? F301 P300 F303 90.0(7) 2 . ? F301 P300 F303 90.0(7) . . ? F302 P300 F303 87.4(6) . . ? F302 P300 F303 92.6(6) 2 . ? F301 P300 F303 90.0(7) 2 2 ? F301 P300 F303 90.0(7) . 2 ? F302 P300 F303 92.6(6) . 2 ? F302 P300 F303 87.4(6) 2 2 ? F303 P300 F303 180.0(9) . 2 ? O404 C402 C401 121(3) . . ? O404 C402 C403 134(3) . . ? C401 C402 C403 105.5(17) . . ? O504 C502 C501 118(3) . . ? O504 C502 C503 137(3) . . ? C501 C502 C503 104.0(16) . . ? O604 C602 C601 124(6) . . ? O604 C602 C603 135(6) . . ? C601 C602 C603 100.9(18) . . ? O604 C602 O604 34(5) . 2_564 ? C601 C602 O604 156(5) . 2_564 ? C603 C602 O604 102(5) . 2_564 ? O604 O604 C602 111(7) 2_564 . ? O604 O604 C602 35(3) 2_564 2_564 ? C602 O604 C602 146(5) . 2_564 ? O704 C702 C703 132(7) . . ? O704 C702 C701 128(8) . . ? C703 C702 C701 100.4(18) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.14 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.850 _refine_diff_density_min -1.675 _refine_diff_density_rms 0.125