# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Tatsuya Nabeshima' _publ_contact_author_email NABESIMA@CHEM.TSUKUBA.AC.JP _publ_section_title ; Selective binding of benzenediol derivatives by synergistic non-covalent interactions in bis-Pt(II) aza-aromatic host-guest system ; loop_ _publ_author_name 'Tatsuya Nabeshima' 'Shigehisa Akine' 'Robert Trokowski' # Attachment '1-para-PF6.cif' data_1-para-PF6 _database_code_depnum_ccdc_archive 'CCDC 723816' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common C64H44N8Pt2(C6H6O2)(PF6)4(Me2SO)9(C6H6)2 _chemical_melting_point ? _chemical_formula_moiety C100H116F24N8O11P4Pt2S9 _chemical_formula_sum 'C100 H116 F24 N8 O11 P4 Pt2 S9' _chemical_formula_weight 2864.61 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 10.4656(4) _cell_length_b 17.5215(7) _cell_length_c 18.4321(8) _cell_angle_alpha 116.3134(12) _cell_angle_beta 94.0280(14) _cell_angle_gamma 99.9312(11) _cell_volume 2942.9(2) _cell_formula_units_Z 1 _cell_measurement_temperature 120 _cell_measurement_reflns_used 27791 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 27.00 _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1436 _exptl_absorpt_coefficient_mu 2.684 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4131 _exptl_absorpt_correction_T_max 0.8775 _exptl_absorpt_process_details 'CrystalClear (Rigaku Corp., 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury CCD diffractometer' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 27791 _diffrn_reflns_av_R_equivalents 0.0632 _diffrn_reflns_av_sigmaI/netI 0.0861 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 27.00 _reflns_number_total 12783 _reflns_number_gt 11016 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP-3 _computing_publication_material ORTEP-3 _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^)+(0.1188P)^2^+7.2690P] 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 12783 _refine_ls_number_parameters 740 _refine_ls_number_restraints 310 _refine_ls_R_factor_all 0.0792 _refine_ls_R_factor_gt 0.0707 _refine_ls_wR_factor_ref 0.1983 _refine_ls_wR_factor_gt 0.1829 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.081 _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 0.86726(2) 0.559253(15) 0.403655(16) 0.03167(12) Uani 1 1 d . . . N1 N 0.8530(5) 0.6176(3) 0.5242(4) 0.0317(12) Uani 1 1 d . . . C1 C 0.8337(6) 0.5595(4) 0.5564(5) 0.0334(15) Uani 1 1 d . . . C2 C 0.8253(7) 0.5877(5) 0.6377(5) 0.0350(15) Uani 1 1 d . . . H1 H 0.8124 0.5471 0.6590 0.042 Uiso 1 1 calc R . . C3 C 0.8358(8) 0.6765(5) 0.6892(5) 0.0419(17) Uani 1 1 d . . . H2 H 0.8300 0.6972 0.7458 0.050 Uiso 1 1 calc R . . C4 C 0.8550(8) 0.7340(5) 0.6558(5) 0.0400(17) Uani 1 1 d . . . H3 H 0.8628 0.7947 0.6896 0.048 Uiso 1 1 calc R . . C5 C 0.8627(7) 0.7030(4) 0.5739(5) 0.0373(16) Uani 1 1 d . . . H4 H 0.8753 0.7430 0.5518 0.045 Uiso 1 1 calc R . . N2 N 0.8413(5) 0.4573(4) 0.4214(3) 0.0262(11) Uani 1 1 d . . . C6 C 0.8229(6) 0.4665(4) 0.4960(4) 0.0295(13) Uani 1 1 d . . . C7 C 0.7961(6) 0.3945(4) 0.5081(5) 0.0340(15) Uani 1 1 d . . . H5 H 0.7819 0.4008 0.5606 0.041 Uiso 1 1 calc R . . C8 C 0.7893(6) 0.3113(4) 0.4436(5) 0.0317(14) Uani 1 1 d . . . C9 C 0.8101(7) 0.3041(5) 0.3662(5) 0.0350(15) Uani 1 1 d . . . H6 H 0.8061 0.2485 0.3212 0.042 Uiso 1 1 calc R . . C10 C 0.8364(6) 0.3785(4) 0.3567(4) 0.0299(13) Uani 1 1 d . . . N3 N 0.8746(6) 0.4682(4) 0.2906(4) 0.0411(14) Uani 1 1 d . . . C11 C 0.8564(7) 0.3853(5) 0.2817(5) 0.0378(16) Uani 1 1 d . . . C12 C 0.8584(9) 0.3156(5) 0.2066(6) 0.0478(19) Uani 1 1 d . . . H7 H 0.8448 0.2583 0.2014 0.057 Uiso 1 1 calc R . . C13 C 0.8795(11) 0.3279(6) 0.1402(5) 0.056(2) Uani 1 1 d . . . H8 H 0.8798 0.2799 0.0887 0.068 Uiso 1 1 calc R . . C14 C 0.9004(11) 0.4122(7) 0.1497(6) 0.062(3) Uani 1 1 d . . . H9 H 0.9168 0.4228 0.1046 0.074 Uiso 1 1 calc R . . C15 C 0.8976(9) 0.4805(6) 0.2243(5) 0.0463(19) Uani 1 1 d . . . H10 H 0.9122 0.5380 0.2299 0.056 Uiso 1 1 calc R . . C16 C 0.7556(7) 0.2326(4) 0.4561(4) 0.0330(14) Uani 1 1 d . . . C17 C 0.6649(7) 0.2286(4) 0.5071(5) 0.0333(14) Uani 1 1 d . . . H11 H 0.6250 0.2765 0.5331 0.040 Uiso 1 1 calc R . . C18 C 0.6312(7) 0.1561(5) 0.5211(5) 0.0381(16) Uani 1 1 d . . . C19 C 0.6932(8) 0.0864(5) 0.4832(5) 0.0409(17) Uani 1 1 d . . . H12 H 0.6731 0.0367 0.4924 0.049 Uiso 1 1 calc R . . C20 C 0.7840(8) 0.0901(5) 0.4324(6) 0.0433(18) Uani 1 1 d . . . H13 H 0.8259 0.0429 0.4077 0.052 Uiso 1 1 calc R . . C21 C 0.8148(7) 0.1622(5) 0.4170(5) 0.0393(16) Uani 1 1 d . . . H14 H 0.8746 0.1633 0.3808 0.047 Uiso 1 1 calc R . . C22 C 0.5323(7) 0.1524(4) 0.5733(5) 0.0366(15) Uani 1 1 d . . . C23 C 0.4213(7) 0.1874(5) 0.5719(5) 0.0356(15) Uani 1 1 d . . . H15 H 0.4094 0.2128 0.5365 0.043 Uiso 1 1 calc R . . C24 C 0.3278(7) 0.1850(5) 0.6225(5) 0.0365(15) Uani 1 1 d . . . C25 C 0.3468(8) 0.1486(5) 0.6750(5) 0.0417(17) Uani 1 1 d . . . H16 H 0.2847 0.1473 0.7098 0.050 Uiso 1 1 calc R . . C26 C 0.4570(8) 0.1142(5) 0.6764(6) 0.0463(19) Uani 1 1 d . . . H17 H 0.4693 0.0892 0.7121 0.056 Uiso 1 1 calc R . . C27 C 0.5491(7) 0.1160(5) 0.6260(5) 0.0382(16) Uani 1 1 d . . . H18 H 0.6238 0.0923 0.6275 0.046 Uiso 1 1 calc R . . C28 C 0.2096(7) 0.2203(5) 0.6201(5) 0.0356(15) Uani 1 1 d . . . C29 C 0.2173(7) 0.2956(5) 0.6120(5) 0.0339(14) Uani 1 1 d . . . H19 H 0.2992 0.3226 0.6052 0.041 Uiso 1 1 calc R . . N4 N 0.1122(6) 0.3331(4) 0.6133(3) 0.0315(12) Uani 1 1 d . . . C30 C -0.0038(7) 0.2954(5) 0.6249(5) 0.0366(15) Uani 1 1 d . . . H20 H -0.0765 0.3221 0.6287 0.044 Uiso 1 1 calc R . . C31 C -0.0181(7) 0.2184(5) 0.6313(5) 0.0385(16) Uani 1 1 d . . . H21 H -0.1007 0.1921 0.6379 0.046 Uiso 1 1 calc R . . C32 C 0.0876(8) 0.1801(5) 0.6281(5) 0.0393(16) Uani 1 1 d . . . H22 H 0.0775 0.1268 0.6313 0.047 Uiso 1 1 calc R . . O1 O 0.4501(10) 0.3310(6) 0.4759(7) 0.092(3) Uani 1 1 d . . . H23 H 0.4614 0.2975 0.4285 0.137 Uiso 1 1 calc R . . C33 C 0.4778(8) 0.4160(7) 0.4879(9) 0.064(3) Uani 1 1 d . . . C34 C 0.5009(9) 0.4348(9) 0.4233(11) 0.090(5) Uani 1 1 d . . . H24 H 0.5020 0.3890 0.3705 0.108 Uiso 1 1 calc R . . C35 C 0.5223(10) 0.5203(8) 0.4363(10) 0.075(4) Uani 1 1 d . . . H25 H 0.5368 0.5339 0.3926 0.090 Uiso 1 1 calc R . . P1 P 0.1489(2) 0.01916(15) 0.35535(16) 0.0487(5) Uani 1 1 d . . . F1 F 0.3030(7) 0.0525(5) 0.3847(5) 0.094(2) Uani 1 1 d . . . F2 F 0.1279(9) 0.1139(4) 0.4092(5) 0.099(3) Uani 1 1 d . . . F3 F 0.1594(7) 0.0377(5) 0.2798(4) 0.0813(19) Uani 1 1 d . . . F4 F -0.0060(6) -0.0186(5) 0.3267(5) 0.0752(18) Uani 1 1 d . . . F5 F 0.1660(7) -0.0780(4) 0.3038(5) 0.084(2) Uani 1 1 d . . . F6 F 0.1383(7) 0.0013(4) 0.4319(4) 0.0778(18) Uani 1 1 d . . . P2 P 0.8134(6) 0.7742(4) 0.9445(4) 0.144(2) Uani 1 1 d DU . . F7 F 0.7022(12) 0.7214(6) 0.8667(4) 0.229(7) Uani 1 1 d DU . . F8 F 0.8561(13) 0.6859(6) 0.9283(9) 0.326(10) Uani 1 1 d DU . . F9 F 0.7179(9) 0.7605(6) 1.0017(5) 0.157(4) Uani 1 1 d DU . . F10 F 0.7728(8) 0.8626(4) 0.9607(5) 0.121(3) Uani 1 1 d DU . . F11 F 0.9130(12) 0.7885(8) 0.8877(8) 0.299(9) Uani 1 1 d DU . . F12 F 0.9298(8) 0.8265(7) 1.0207(7) 0.256(8) Uani 1 1 d DU . . S1 S 0.4183(3) 0.1545(3) 0.2573(2) 0.0856(9) Uani 1 1 d D . . C36 C 0.4962(12) 0.0787(8) 0.2668(8) 0.079(3) Uani 1 1 d D . . H26 H 0.4699 0.0694 0.3128 0.119 Uiso 1 1 calc R . . H27 H 0.5917 0.1007 0.2769 0.119 Uiso 1 1 calc R . . H28 H 0.4708 0.0232 0.2160 0.119 Uiso 1 1 calc R . . C37 C 0.4934(12) 0.1447(7) 0.1793(9) 0.128(8) Uani 1 1 d D . . H29 H 0.4678 0.1830 0.1578 0.191 Uiso 1 1 calc R . . H30 H 0.4684 0.0839 0.1361 0.191 Uiso 1 1 calc R . . H31 H 0.5888 0.1615 0.1975 0.191 Uiso 1 1 calc R . . O2 O 0.4910(12) 0.2419(6) 0.3257(8) 0.137(5) Uani 1 1 d D . . S2 S 0.6902(8) 0.4287(5) 0.7415(5) 0.087(2) Uiso 0.608(16) 1 d PD A 1 C38 C 0.755(2) 0.5135(13) 0.8425(10) 0.099(8) Uiso 0.608(16) 1 d PD A 1 H32 H 0.7519 0.5701 0.8451 0.148 Uiso 0.608(16) 1 calc PR A 1 H33 H 0.8470 0.5127 0.8568 0.148 Uiso 0.608(16) 1 calc PR A 1 H34 H 0.7035 0.5044 0.8814 0.148 Uiso 0.608(16) 1 calc PR A 1 C39 C 0.721(4) 0.3499(17) 0.769(2) 0.147(16) Uiso 0.608(16) 1 d PD A 1 H35 H 0.6913 0.2918 0.7219 0.220 Uiso 0.608(16) 1 calc PR A 1 H36 H 0.6726 0.3525 0.8138 0.220 Uiso 0.608(16) 1 calc PR A 1 H37 H 0.8151 0.3611 0.7880 0.220 Uiso 0.608(16) 1 calc PR A 1 O3 O 0.8117(13) 0.4360(9) 0.6997(7) 0.049(3) Uiso 0.608(16) 1 d PD A 1 S3 S 0.7429(10) 0.4485(6) 0.7732(6) 0.067(3) Uiso 0.392(16) 1 d PD A 2 C40 C 0.596(4) 0.483(4) 0.771(4) 0.35(7) Uiso 0.392(16) 1 d PD A 2 H38 H 0.6150 0.5409 0.7729 0.528 Uiso 0.392(16) 1 calc PR A 2 H39 H 0.5553 0.4864 0.8180 0.528 Uiso 0.392(16) 1 calc PR A 2 H40 H 0.5360 0.4413 0.7199 0.528 Uiso 0.392(16) 1 calc PR A 2 C41 C 0.668(3) 0.3503(14) 0.7679(19) 0.069(8) Uiso 0.392(16) 1 d PD A 2 H41 H 0.7354 0.3179 0.7693 0.104 Uiso 0.392(16) 1 calc PR A 2 H42 H 0.6055 0.3159 0.7167 0.104 Uiso 0.392(16) 1 calc PR A 2 H43 H 0.6221 0.3610 0.8147 0.104 Uiso 0.392(16) 1 calc PR A 2 O4 O 0.777(2) 0.4196(12) 0.6871(9) 0.042(5) Uiso 0.392(16) 1 d PD A 2 S4 S 0.8091(3) 0.04066(17) 0.13808(16) 0.0481(8) Uiso 0.885(8) 1 d PD B 1 C42 C 0.9706(11) 0.0346(8) 0.1182(8) 0.080(3) Uani 0.885(8) 1 d PD B 1 H44 H 1.0018 0.0749 0.0963 0.119 Uiso 0.885(8) 1 calc PR B 1 H45 H 0.9709 -0.0252 0.0781 0.119 Uiso 0.885(8) 1 calc PR B 1 H46 H 1.0287 0.0507 0.1693 0.119 Uiso 0.885(8) 1 calc PR B 1 C43 C 0.7906(11) -0.0335(6) 0.1770(6) 0.064(3) Uani 0.885(8) 1 d PD B 1 H47 H 0.7035 -0.0394 0.1928 0.095 Uiso 0.885(8) 1 calc PR B 1 H48 H 0.8585 -0.0126 0.2251 0.095 Uiso 0.885(8) 1 calc PR B 1 H49 H 0.7994 -0.0904 0.1349 0.095 Uiso 0.885(8) 1 calc PR B 1 O5 O 0.8183(9) 0.1279(4) 0.2095(5) 0.074(2) Uani 0.885(8) 1 d PD B 1 S5 S 0.8984(17) 0.0661(10) 0.2074(11) 0.075(8) Uiso 0.115(8) 1 d PD B 2 C44 C 0.9706(11) 0.0346(8) 0.1182(8) 0.080(3) Uani 0.115(8) 1 d PD B 2 H50 H 1.0350 0.0848 0.1227 0.119 Uiso 0.115(8) 1 calc PR B 2 H51 H 0.9022 0.0138 0.0703 0.119 Uiso 0.115(8) 1 calc PR B 2 H52 H 1.0147 -0.0124 0.1120 0.119 Uiso 0.115(8) 1 calc PR B 2 C45 C 0.7906(11) -0.0335(6) 0.1770(6) 0.064(3) Uani 0.115(8) 1 d PD B 2 H53 H 0.7493 -0.0324 0.2234 0.095 Uiso 0.115(8) 1 calc PR B 2 H54 H 0.8389 -0.0801 0.1582 0.095 Uiso 0.115(8) 1 calc PR B 2 H55 H 0.7226 -0.0443 0.1320 0.095 Uiso 0.115(8) 1 calc PR B 2 O6 O 0.8183(9) 0.1279(4) 0.2095(5) 0.074(2) Uani 0.115(8) 1 d PD B 2 S6 S 0.1187(8) 0.3732(5) 0.9166(5) 0.0712(18) Uiso 0.405(4) 1 d PD C 1 C46 C 0.227(4) 0.312(3) 0.862(3) 0.147(19) Uiso 0.405(4) 1 d PD C 1 H56 H 0.3072 0.3521 0.8643 0.221 Uiso 0.405(4) 1 calc PR C 1 H57 H 0.1852 0.2744 0.8053 0.221 Uiso 0.405(4) 1 calc PR C 1 H58 H 0.2503 0.2764 0.8875 0.221 Uiso 0.405(4) 1 calc PR C 1 C47 C 0.000(3) 0.284(2) 0.897(3) 0.16(2) Uiso 0.405(4) 1 d PD C 1 H59 H -0.0752 0.3025 0.9226 0.235 Uiso 0.405(4) 1 calc PR C 1 H60 H 0.0356 0.2491 0.9197 0.235 Uiso 0.405(4) 1 calc PR C 1 H61 H -0.0274 0.2484 0.8376 0.235 Uiso 0.405(4) 1 calc PR C 1 O7 O 0.069(2) 0.4125(15) 0.8655(14) 0.081(6) Uiso 0.405(4) 1 d PD C 1 S7 S 0.0190(10) 0.3664(7) 0.9180(7) 0.070(4) Uiso 0.310(14) 1 d PD D 2 C48 C 0.095(4) 0.285(2) 0.855(2) 0.097(15) Uiso 0.310(14) 1 d PD D 2 H62 H 0.0315 0.2423 0.8062 0.145 Uiso 0.310(14) 1 calc PR D 2 H63 H 0.1254 0.2559 0.8854 0.145 Uiso 0.310(14) 1 calc PR D 2 H64 H 0.1699 0.3117 0.8387 0.145 Uiso 0.310(14) 1 calc PR D 2 C49 C 0.152(4) 0.430(3) 0.989(2) 0.121(19) Uiso 0.310(14) 1 d PD D 2 H65 H 0.1273 0.4802 1.0321 0.182 Uiso 0.310(14) 1 calc PR D 2 H66 H 0.2194 0.4500 0.9635 0.182 Uiso 0.310(14) 1 calc PR D 2 H67 H 0.1859 0.3960 1.0132 0.182 Uiso 0.310(14) 1 calc PR D 2 O8 O -0.015(3) 0.4115(18) 0.8683(17) 0.089(9) Uiso 0.310(14) 1 d PD D 2 S8 S -0.019(4) 0.321(3) 0.857(3) 0.26(2) Uiso 0.285(15) 1 d PD E 3 C50 C 0.036(9) 0.381(4) 0.964(3) 0.17(4) Uiso 0.285(15) 1 d PD E 3 H68 H 0.0009 0.4336 0.9860 0.251 Uiso 0.285(15) 1 calc PR E 3 H69 H 0.1325 0.3977 0.9744 0.251 Uiso 0.285(15) 1 calc PR E 3 H70 H 0.0061 0.3447 0.9899 0.251 Uiso 0.285(15) 1 calc PR E 3 C51 C 0.067(4) 0.244(2) 0.844(2) 0.061(9) Uiso 0.285(15) 1 d PD E 3 H71 H 0.0477 0.1992 0.7866 0.092 Uiso 0.285(15) 1 calc PR E 3 H72 H 0.0424 0.2170 0.8792 0.092 Uiso 0.285(15) 1 calc PR E 3 H73 H 0.1616 0.2712 0.8591 0.092 Uiso 0.285(15) 1 calc PR E 3 O9 O 0.055(6) 0.374(3) 0.820(3) 0.15(2) Uiso 0.285(15) 1 d PD E 3 S9 S 0.490(2) 0.5904(15) 0.9603(13) 0.135(9) Uiso 0.256(11) 1 d PD F 1 C52 C 0.451(7) 0.4775(18) 0.893(3) 0.14(3) Uiso 0.256(11) 1 d PD F 1 H74 H 0.5205 0.4626 0.8600 0.213 Uiso 0.256(11) 1 calc PR F 1 H75 H 0.3670 0.4616 0.8574 0.213 Uiso 0.256(11) 1 calc PR F 1 H76 H 0.4442 0.4452 0.9254 0.213 Uiso 0.256(11) 1 calc PR F 1 C53 C 0.355(3) 0.589(3) 1.004(2) 0.068(11) Uiso 0.256(11) 1 d PD F 1 H77 H 0.3525 0.6485 1.0437 0.102 Uiso 0.256(11) 1 calc PR F 1 H78 H 0.3565 0.5532 1.0330 0.102 Uiso 0.256(11) 1 calc PR F 1 H79 H 0.2759 0.5635 0.9620 0.102 Uiso 0.256(11) 1 calc PR F 1 O10 O 0.461(4) 0.630(2) 0.903(2) 0.104(13) Uiso 0.256(11) 1 d PD F 1 S10 S 0.3998(19) 0.5220(12) 0.8689(11) 0.109(7) Uiso 0.244(11) 1 d PD F 2 C54 C 0.532(5) 0.491(4) 0.903(3) 0.103(19) Uiso 0.244(11) 1 d PD F 2 H80 H 0.5550 0.4432 0.8561 0.154 Uiso 0.244(11) 1 calc PR F 2 H81 H 0.5065 0.4707 0.9429 0.154 Uiso 0.244(11) 1 calc PR F 2 H82 H 0.6073 0.5408 0.9288 0.154 Uiso 0.244(11) 1 calc PR F 2 C55 C 0.399(5) 0.601(2) 0.9652(16) 0.065(11) Uiso 0.244(11) 1 d PD F 2 H83 H 0.3285 0.6310 0.9635 0.098 Uiso 0.244(11) 1 calc PR F 2 H84 H 0.4837 0.6433 0.9861 0.098 Uiso 0.244(11) 1 calc PR F 2 H85 H 0.3830 0.5742 1.0014 0.098 Uiso 0.244(11) 1 calc PR F 2 O11 O 0.449(5) 0.573(3) 0.824(3) 0.15(2) Uiso 0.244(11) 1 d PD F 2 C56 C 0.5680(14) 0.1683(11) 0.9076(9) 0.095(4) Uani 1 1 d . . . H86 H 0.5059 0.1945 0.8924 0.114 Uiso 1 1 calc R . . C57 C 0.5462(14) 0.1367(10) 0.9659(9) 0.092(4) Uani 1 1 d . . . H87 H 0.4668 0.1392 0.9880 0.111 Uiso 1 1 calc R . . C58 C 0.6356(14) 0.1040(10) 0.9892(9) 0.088(4) Uani 1 1 d . . . H88 H 0.6234 0.0881 1.0317 0.105 Uiso 1 1 calc R . . C59 C 0.7464(13) 0.0925(10) 0.9533(8) 0.088(4) Uani 1 1 d . . . H89 H 0.8066 0.0642 0.9671 0.105 Uiso 1 1 calc R . . C60 C 0.7676(13) 0.1224(10) 0.8975(8) 0.085(4) Uani 1 1 d . . . H90 H 0.8454 0.1170 0.8739 0.102 Uiso 1 1 calc R . . C61 C 0.6787(15) 0.1603(10) 0.8746(9) 0.091(4) Uani 1 1 d . . . H91 H 0.6955 0.1808 0.8356 0.109 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 0.02580(17) 0.02881(16) 0.0493(2) 0.02281(14) 0.01054(12) 0.01306(11) N1 0.027(3) 0.023(2) 0.054(4) 0.023(3) 0.012(2) 0.014(2) C1 0.013(3) 0.034(3) 0.056(4) 0.020(3) 0.009(3) 0.012(2) C2 0.029(3) 0.036(3) 0.047(4) 0.021(3) 0.010(3) 0.016(3) C3 0.039(4) 0.037(4) 0.056(5) 0.023(4) 0.018(3) 0.019(3) C4 0.034(4) 0.027(3) 0.053(5) 0.010(3) 0.007(3) 0.013(3) C5 0.031(4) 0.028(3) 0.058(5) 0.022(3) 0.010(3) 0.012(3) N2 0.021(3) 0.031(3) 0.034(3) 0.019(2) 0.006(2) 0.011(2) C6 0.017(3) 0.029(3) 0.049(4) 0.022(3) 0.007(3) 0.010(2) C7 0.024(3) 0.032(3) 0.054(4) 0.023(3) 0.010(3) 0.016(3) C8 0.024(3) 0.028(3) 0.051(4) 0.022(3) 0.013(3) 0.012(2) C9 0.027(3) 0.030(3) 0.055(4) 0.022(3) 0.011(3) 0.014(3) C10 0.019(3) 0.028(3) 0.041(4) 0.014(3) 0.003(3) 0.005(2) N3 0.035(3) 0.040(3) 0.049(4) 0.020(3) 0.006(3) 0.013(3) C11 0.027(4) 0.036(3) 0.057(5) 0.024(4) 0.012(3) 0.014(3) C12 0.047(5) 0.040(4) 0.055(5) 0.020(4) 0.004(4) 0.016(3) C13 0.083(7) 0.046(5) 0.038(4) 0.017(4) 0.012(4) 0.018(4) C14 0.078(7) 0.065(6) 0.056(6) 0.036(5) 0.018(5) 0.025(5) C15 0.067(6) 0.046(4) 0.037(4) 0.024(4) 0.018(4) 0.021(4) C16 0.029(3) 0.032(3) 0.042(4) 0.019(3) 0.006(3) 0.011(3) C17 0.029(3) 0.026(3) 0.052(4) 0.021(3) 0.012(3) 0.015(2) C18 0.029(4) 0.034(3) 0.058(5) 0.024(4) 0.009(3) 0.014(3) C19 0.038(4) 0.036(4) 0.063(5) 0.030(4) 0.017(4) 0.020(3) C20 0.034(4) 0.031(3) 0.070(6) 0.025(4) 0.013(4) 0.013(3) C21 0.030(4) 0.036(3) 0.060(5) 0.024(4) 0.018(3) 0.018(3) C22 0.033(4) 0.030(3) 0.053(4) 0.024(3) 0.007(3) 0.012(3) C23 0.038(4) 0.034(3) 0.050(4) 0.028(3) 0.016(3) 0.019(3) C24 0.035(4) 0.031(3) 0.055(4) 0.027(3) 0.013(3) 0.014(3) C25 0.043(4) 0.044(4) 0.057(5) 0.035(4) 0.021(4) 0.018(3) C26 0.047(5) 0.045(4) 0.069(5) 0.041(4) 0.016(4) 0.020(3) C27 0.034(4) 0.034(3) 0.059(5) 0.029(4) 0.010(3) 0.015(3) C28 0.033(4) 0.034(3) 0.050(4) 0.025(3) 0.013(3) 0.015(3) C29 0.028(3) 0.037(3) 0.044(4) 0.022(3) 0.013(3) 0.013(3) N4 0.031(3) 0.041(3) 0.030(3) 0.022(3) 0.006(2) 0.012(2) C30 0.032(4) 0.038(4) 0.043(4) 0.019(3) 0.009(3) 0.014(3) C31 0.031(4) 0.037(4) 0.057(5) 0.028(4) 0.015(3) 0.008(3) C32 0.042(4) 0.039(4) 0.053(4) 0.032(4) 0.017(3) 0.016(3) O1 0.078(6) 0.075(5) 0.131(8) 0.055(6) 0.003(6) 0.023(4) C33 0.022(4) 0.061(6) 0.134(10) 0.068(7) 0.004(5) 0.008(4) C34 0.023(5) 0.084(8) 0.164(14) 0.062(9) -0.008(6) 0.012(5) C35 0.040(5) 0.078(7) 0.128(11) 0.069(8) -0.006(6) 0.010(5) P1 0.0464(12) 0.0474(11) 0.0674(15) 0.0335(11) 0.0207(10) 0.0240(9) F1 0.060(4) 0.100(5) 0.115(6) 0.051(5) 0.006(4) 0.004(4) F2 0.141(7) 0.054(3) 0.123(6) 0.045(4) 0.056(5) 0.053(4) F3 0.080(5) 0.103(5) 0.090(5) 0.066(4) 0.030(4) 0.023(4) F4 0.044(3) 0.104(5) 0.109(5) 0.074(5) 0.021(3) 0.022(3) F5 0.089(5) 0.065(4) 0.096(5) 0.025(4) 0.019(4) 0.046(4) F6 0.099(5) 0.067(4) 0.078(4) 0.044(4) 0.012(4) 0.017(3) P2 0.183(6) 0.134(4) 0.129(4) 0.059(4) 0.051(4) 0.063(4) F7 0.392(17) 0.137(9) 0.079(6) 0.019(7) 0.007(8) -0.034(11) F8 0.29(2) 0.206(11) 0.58(3) 0.214(16) 0.206(17) 0.150(13) F9 0.177(10) 0.166(10) 0.097(7) 0.045(7) 0.025(6) 0.009(8) F10 0.121(7) 0.108(5) 0.118(7) 0.032(5) 0.003(5) 0.052(5) F11 0.280(16) 0.35(2) 0.44(2) 0.25(2) 0.260(16) 0.208(15) F12 0.121(9) 0.283(15) 0.404(18) 0.218(15) -0.070(11) 0.025(10) S1 0.0542(17) 0.100(2) 0.091(2) 0.031(2) 0.0177(15) 0.0253(16) C36 0.066(7) 0.099(9) 0.072(8) 0.036(7) 0.015(6) 0.027(6) C37 0.048(7) 0.049(6) 0.209(18) -0.010(8) 0.068(9) -0.004(5) O2 0.110(9) 0.080(7) 0.158(12) 0.005(7) -0.004(8) 0.025(6) C42 0.079(8) 0.080(8) 0.075(8) 0.025(7) 0.034(6) 0.028(6) C43 0.084(8) 0.050(5) 0.067(6) 0.030(5) 0.029(5) 0.023(5) O5 0.104(6) 0.040(3) 0.082(5) 0.024(4) 0.049(5) 0.029(4) C44 0.079(8) 0.080(8) 0.075(8) 0.025(7) 0.034(6) 0.028(6) C45 0.084(8) 0.050(5) 0.067(6) 0.030(5) 0.029(5) 0.023(5) O6 0.104(6) 0.040(3) 0.082(5) 0.024(4) 0.049(5) 0.029(4) C56 0.060(8) 0.116(12) 0.089(10) 0.032(9) 0.007(7) 0.019(7) C57 0.064(8) 0.091(9) 0.091(10) 0.012(8) 0.020(7) 0.026(7) C58 0.074(9) 0.110(10) 0.084(9) 0.039(8) 0.032(7) 0.042(8) C59 0.060(7) 0.121(11) 0.076(8) 0.036(8) 0.015(6) 0.032(7) C60 0.064(8) 0.109(10) 0.068(8) 0.027(7) 0.017(6) 0.019(7) C61 0.083(10) 0.097(10) 0.092(10) 0.045(8) 0.004(7) 0.019(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 N2 1.933(5) . ? Pt1 N3 2.003(7) . ? Pt1 N1 2.023(6) . ? Pt1 N4 2.024(6) 2_666 ? N1 C5 1.345(9) . ? N1 C1 1.382(9) . ? C1 C2 1.369(11) . ? C1 C6 1.488(9) . ? C2 C3 1.397(10) . ? C2 H1 0.9500 . ? C3 C4 1.390(11) . ? C3 H2 0.9500 . ? C4 C5 1.372(12) . ? C4 H3 0.9500 . ? C5 H4 0.9500 . ? N2 C6 1.344(9) . ? N2 C10 1.357(9) . ? C6 C7 1.363(9) . ? C7 C8 1.399(10) . ? C7 H5 0.9500 . ? C8 C9 1.412(10) . ? C8 C16 1.486(9) . ? C9 C10 1.375(9) . ? C9 H6 0.9500 . ? C10 C11 1.465(11) . ? N3 C15 1.361(10) . ? N3 C11 1.365(10) . ? C11 C12 1.386(12) . ? C12 C13 1.359(12) . ? C12 H7 0.9500 . ? C13 C14 1.384(13) . ? C13 H8 0.9500 . ? C14 C15 1.373(13) . ? C14 H9 0.9500 . ? C15 H10 0.9500 . ? C16 C17 1.396(10) . ? C16 C21 1.401(9) . ? C17 C18 1.396(10) . ? C17 H11 0.9500 . ? C18 C19 1.408(10) . ? C18 C22 1.475(11) . ? C19 C20 1.394(12) . ? C19 H12 0.9500 . ? C20 C21 1.403(10) . ? C20 H13 0.9500 . ? C21 H14 0.9500 . ? C22 C27 1.395(10) . ? C22 C23 1.408(9) . ? C23 C24 1.407(10) . ? C23 H15 0.9500 . ? C24 C25 1.396(10) . ? C24 C28 1.481(9) . ? C25 C26 1.394(11) . ? C25 H16 0.9500 . ? C26 C27 1.391(11) . ? C26 H17 0.9500 . ? C27 H18 0.9500 . ? C28 C29 1.382(9) . ? C28 C32 1.398(10) . ? C29 N4 1.372(9) . ? C29 H19 0.9500 . ? N4 C30 1.356(9) . ? N4 Pt1 2.024(6) 2_666 ? C30 C31 1.390(10) . ? C30 H20 0.9500 . ? C31 C32 1.381(10) . ? C31 H21 0.9500 . ? C32 H22 0.9500 . ? O1 C33 1.378(12) . ? O1 H23 0.8400 . ? C33 C35 1.348(19) 2_666 ? C33 C34 1.396(19) . ? C34 C35 1.381(16) . ? C34 H24 0.9500 . ? C35 C33 1.348(18) 2_666 ? C35 H25 0.9500 . ? P1 F3 1.571(6) . ? P1 F2 1.577(7) . ? P1 F6 1.581(7) . ? P1 F1 1.584(8) . ? P1 F5 1.590(6) . ? P1 F4 1.595(6) . ? P2 F9 1.568(5) . ? P2 F7 1.576(6) . ? P2 F10 1.583(5) . ? P2 F8 1.589(6) . ? P2 F12 1.591(6) . ? P2 F11 1.594(6) . ? S1 O2 1.505(9) . ? S1 C37 1.643(12) . ? S1 C36 1.738(11) . ? C36 H26 0.9800 . ? C36 H27 0.9800 . ? C36 H28 0.9800 . ? C37 H29 0.9800 . ? C37 H30 0.9800 . ? C37 H31 0.9800 . ? S2 O3 1.549(11) . ? S2 C39 1.741(16) . ? S2 C38 1.777(15) . ? C38 H32 0.9800 . ? C38 H33 0.9800 . ? C38 H34 0.9800 . ? C39 H35 0.9800 . ? C39 H36 0.9800 . ? C39 H37 0.9800 . ? S3 O4 1.525(12) . ? S3 C41 1.719(15) . ? S3 C40 1.750(18) . ? C40 H38 0.9800 . ? C40 H39 0.9800 . ? C40 H40 0.9800 . ? C41 H41 0.9800 . ? C41 H42 0.9800 . ? C41 H43 0.9800 . ? S4 O5 1.492(7) . ? S4 C43 1.731(9) . ? S4 C42 1.765(10) . ? C42 H44 0.9800 . ? C42 H45 0.9800 . ? C42 H46 0.9800 . ? C43 H47 0.9800 . ? C43 H48 0.9800 . ? C43 H49 0.9800 . ? S6 O7 1.504(13) . ? S6 C47 1.698(17) . ? S6 C46 1.749(17) . ? C46 H56 0.9800 . ? C46 H57 0.9800 . ? C46 H58 0.9800 . ? C47 H59 0.9800 . ? C47 H60 0.9800 . ? C47 H61 0.9800 . ? S7 O8 1.511(14) . ? S7 C49 1.673(17) . ? S7 C48 1.747(17) . ? C48 H62 0.9800 . ? C48 H63 0.9800 . ? C48 H64 0.9800 . ? C49 H65 0.9800 . ? C49 H66 0.9800 . ? C49 H67 0.9800 . ? S8 O9 1.515(16) . ? S8 C51 1.695(17) . ? S8 C50 1.756(18) . ? C50 H68 0.9800 . ? C50 H69 0.9800 . ? C50 H70 0.9800 . ? C51 H71 0.9800 . ? C51 H72 0.9800 . ? C51 H73 0.9800 . ? S9 O10 1.527(16) . ? S9 C53 1.682(17) . ? S9 C52 1.758(18) . ? C52 H74 0.9800 . ? C52 H75 0.9800 . ? C52 H76 0.9800 . ? C53 H77 0.9800 . ? C53 H78 0.9800 . ? C53 H79 0.9800 . ? S10 O11 1.519(16) . ? S10 C55 1.703(17) . ? S10 C54 1.743(18) . ? C54 H80 0.9800 . ? C54 H81 0.9800 . ? C54 H82 0.9800 . ? C55 H83 0.9800 . ? C55 H84 0.9800 . ? C55 H85 0.9800 . ? C56 C61 1.35(2) . ? C56 C57 1.43(2) . ? C56 H86 0.9500 . ? C57 C58 1.317(19) . ? C57 H87 0.9500 . ? C58 C59 1.376(17) . ? C58 H88 0.9500 . ? C59 C60 1.361(19) . ? C59 H89 0.9500 . ? C60 C61 1.375(19) . ? C60 H90 0.9500 . ? C61 H91 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Pt1 N3 80.6(2) . . ? N2 Pt1 N1 81.1(2) . . ? N3 Pt1 N1 161.7(3) . . ? N2 Pt1 N4 177.8(2) . 2_666 ? N3 Pt1 N4 100.7(2) . 2_666 ? N1 Pt1 N4 97.6(2) . 2_666 ? C5 N1 C1 119.1(7) . . ? C5 N1 Pt1 128.0(5) . . ? C1 N1 Pt1 112.9(4) . . ? C2 C1 N1 121.0(6) . . ? C2 C1 C6 124.3(6) . . ? N1 C1 C6 114.7(6) . . ? C1 C2 C3 119.8(7) . . ? C1 C2 H1 120.1 . . ? C3 C2 H1 120.1 . . ? C4 C3 C2 118.3(8) . . ? C4 C3 H2 120.8 . . ? C2 C3 H2 120.8 . . ? C5 C4 C3 120.1(7) . . ? C5 C4 H3 120.0 . . ? C3 C4 H3 120.0 . . ? N1 C5 C4 121.7(7) . . ? N1 C5 H4 119.2 . . ? C4 C5 H4 119.2 . . ? C6 N2 C10 122.6(6) . . ? C6 N2 Pt1 119.0(4) . . ? C10 N2 Pt1 118.3(4) . . ? N2 C6 C7 119.6(6) . . ? N2 C6 C1 112.2(6) . . ? C7 C6 C1 128.2(7) . . ? C6 C7 C8 120.4(7) . . ? C6 C7 H5 119.8 . . ? C8 C7 H5 119.8 . . ? C7 C8 C9 118.5(6) . . ? C7 C8 C16 120.4(7) . . ? C9 C8 C16 121.1(6) . . ? C10 C9 C8 119.2(7) . . ? C10 C9 H6 120.4 . . ? C8 C9 H6 120.4 . . ? N2 C10 C9 119.7(7) . . ? N2 C10 C11 112.3(6) . . ? C9 C10 C11 128.0(7) . . ? C15 N3 C11 118.1(7) . . ? C15 N3 Pt1 127.5(6) . . ? C11 N3 Pt1 114.3(5) . . ? N3 C11 C12 120.6(7) . . ? N3 C11 C10 114.5(7) . . ? C12 C11 C10 124.9(7) . . ? C13 C12 C11 121.1(8) . . ? C13 C12 H7 119.4 . . ? C11 C12 H7 119.4 . . ? C12 C13 C14 118.2(9) . . ? C12 C13 H8 120.9 . . ? C14 C13 H8 120.9 . . ? C15 C14 C13 120.1(9) . . ? C15 C14 H9 120.0 . . ? C13 C14 H9 120.0 . . ? N3 C15 C14 121.9(8) . . ? N3 C15 H10 119.1 . . ? C14 C15 H10 119.1 . . ? C17 C16 C21 119.8(6) . . ? C17 C16 C8 120.0(6) . . ? C21 C16 C8 120.2(6) . . ? C16 C17 C18 121.9(6) . . ? C16 C17 H11 119.0 . . ? C18 C17 H11 119.0 . . ? C17 C18 C19 118.2(7) . . ? C17 C18 C22 120.9(6) . . ? C19 C18 C22 121.0(7) . . ? C20 C19 C18 120.1(7) . . ? C20 C19 H12 119.9 . . ? C18 C19 H12 119.9 . . ? C19 C20 C21 121.3(7) . . ? C19 C20 H13 119.3 . . ? C21 C20 H13 119.3 . . ? C16 C21 C20 118.7(7) . . ? C16 C21 H14 120.7 . . ? C20 C21 H14 120.7 . . ? C27 C22 C23 119.3(7) . . ? C27 C22 C18 120.4(6) . . ? C23 C22 C18 120.3(6) . . ? C24 C23 C22 120.4(7) . . ? C24 C23 H15 119.8 . . ? C22 C23 H15 119.8 . . ? C25 C24 C23 119.4(6) . . ? C25 C24 C28 120.0(7) . . ? C23 C24 C28 120.6(6) . . ? C26 C25 C24 120.1(7) . . ? C26 C25 H16 119.9 . . ? C24 C25 H16 119.9 . . ? C27 C26 C25 120.6(7) . . ? C27 C26 H17 119.7 . . ? C25 C26 H17 119.7 . . ? C26 C27 C22 120.3(7) . . ? C26 C27 H18 119.8 . . ? C22 C27 H18 119.8 . . ? C29 C28 C32 117.8(6) . . ? C29 C28 C24 120.8(6) . . ? C32 C28 C24 121.4(6) . . ? N4 C29 C28 123.0(6) . . ? N4 C29 H19 118.5 . . ? C28 C29 H19 118.5 . . ? C30 N4 C29 118.3(6) . . ? C30 N4 Pt1 121.9(5) . 2_666 ? C29 N4 Pt1 119.7(5) . 2_666 ? N4 C30 C31 121.0(6) . . ? N4 C30 H20 119.5 . . ? C31 C30 H20 119.5 . . ? C32 C31 C30 120.1(7) . . ? C32 C31 H21 119.9 . . ? C30 C31 H21 119.9 . . ? C31 C32 C28 119.6(6) . . ? C31 C32 H22 120.2 . . ? C28 C32 H22 120.2 . . ? C33 O1 H23 109.5 . . ? C35 C33 O1 117.5(11) 2_666 . ? C35 C33 C34 121.4(10) 2_666 . ? O1 C33 C34 121.1(13) . . ? C35 C34 C33 119.8(15) . . ? C35 C34 H24 120.1 . . ? C33 C34 H24 120.1 . . ? C33 C35 C34 118.8(13) 2_666 . ? C33 C35 H25 120.6 2_666 . ? C34 C35 H25 120.6 . . ? F3 P1 F2 90.8(4) . . ? F3 P1 F6 179.6(4) . . ? F2 P1 F6 88.8(4) . . ? F3 P1 F1 91.2(4) . . ? F2 P1 F1 91.1(5) . . ? F6 P1 F1 88.7(4) . . ? F3 P1 F5 91.7(4) . . ? F2 P1 F5 177.1(5) . . ? F6 P1 F5 88.7(4) . . ? F1 P1 F5 90.2(4) . . ? F3 P1 F4 90.9(4) . . ? F2 P1 F4 91.0(4) . . ? F6 P1 F4 89.2(4) . . ? F1 P1 F4 177.1(4) . . ? F5 P1 F4 87.7(4) . . ? F9 P2 F7 91.6(4) . . ? F9 P2 F10 90.5(4) . . ? F7 P2 F10 90.8(4) . . ? F9 P2 F8 90.1(4) . . ? F7 P2 F8 89.7(4) . . ? F10 P2 F8 179.3(5) . . ? F9 P2 F12 90.5(4) . . ? F7 P2 F12 177.8(5) . . ? F10 P2 F12 90.1(4) . . ? F8 P2 F12 89.4(4) . . ? F9 P2 F11 178.9(5) . . ? F7 P2 F11 89.5(4) . . ? F10 P2 F11 89.9(4) . . ? F8 P2 F11 89.5(4) . . ? F12 P2 F11 88.5(4) . . ? O2 S1 C37 103.6(7) . . ? O2 S1 C36 105.4(7) . . ? C37 S1 C36 88.8(7) . . ? S1 C36 H26 109.5 . . ? S1 C36 H27 109.5 . . ? H26 C36 H27 109.5 . . ? S1 C36 H28 109.5 . . ? H26 C36 H28 109.5 . . ? H27 C36 H28 109.5 . . ? S1 C37 H29 109.5 . . ? S1 C37 H30 109.5 . . ? H29 C37 H30 109.5 . . ? S1 C37 H31 109.5 . . ? H29 C37 H31 109.5 . . ? H30 C37 H31 109.5 . . ? O3 S2 C39 98.5(13) . . ? O3 S2 C38 99.3(10) . . ? C39 S2 C38 91.1(13) . . ? S2 C38 H32 109.5 . . ? S2 C38 H33 109.5 . . ? H32 C38 H33 109.5 . . ? S2 C38 H34 109.5 . . ? H32 C38 H34 109.5 . . ? H33 C38 H34 109.5 . . ? S2 C39 H35 109.5 . . ? S2 C39 H36 109.5 . . ? H35 C39 H36 109.5 . . ? S2 C39 H37 109.5 . . ? H35 C39 H37 109.5 . . ? H36 C39 H37 109.5 . . ? O4 S3 C41 101.6(12) . . ? O4 S3 C40 105.2(19) . . ? C41 S3 C40 94.5(17) . . ? S3 C40 H38 109.5 . . ? S3 C40 H39 109.5 . . ? H38 C40 H39 109.5 . . ? S3 C40 H40 109.5 . . ? H38 C40 H40 109.5 . . ? H39 C40 H40 109.5 . . ? S3 C41 H41 109.5 . . ? S3 C41 H42 109.5 . . ? H41 C41 H42 109.5 . . ? S3 C41 H43 109.5 . . ? H41 C41 H43 109.5 . . ? H42 C41 H43 109.5 . . ? O5 S4 C43 105.8(5) . . ? O5 S4 C42 107.0(5) . . ? C43 S4 C42 96.5(6) . . ? S4 C42 H44 109.5 . . ? S4 C42 H45 109.5 . . ? H44 C42 H45 109.5 . . ? S4 C42 H46 109.5 . . ? H44 C42 H46 109.5 . . ? H45 C42 H46 109.5 . . ? S4 C43 H47 109.5 . . ? S4 C43 H48 109.5 . . ? H47 C43 H48 109.5 . . ? S4 C43 H49 109.5 . . ? H47 C43 H49 109.5 . . ? H48 C43 H49 109.5 . . ? O7 S6 C47 106.6(16) . . ? O7 S6 C46 105.8(15) . . ? C47 S6 C46 94.2(15) . . ? S6 C46 H56 109.5 . . ? S6 C46 H57 109.5 . . ? H56 C46 H57 109.5 . . ? S6 C46 H58 109.5 . . ? H56 C46 H58 109.5 . . ? H57 C46 H58 109.5 . . ? S6 C47 H59 109.5 . . ? S6 C47 H60 109.5 . . ? H59 C47 H60 109.5 . . ? S6 C47 H61 109.5 . . ? H59 C47 H61 109.5 . . ? H60 C47 H61 109.5 . . ? O8 S7 C49 109.1(17) . . ? O8 S7 C48 105.3(16) . . ? C49 S7 C48 97.3(16) . . ? S7 C48 H62 109.5 . . ? S7 C48 H63 109.5 . . ? H62 C48 H63 109.5 . . ? S7 C48 H64 109.5 . . ? H62 C48 H64 109.5 . . ? H63 C48 H64 109.5 . . ? S7 C49 H65 109.5 . . ? S7 C49 H66 109.5 . . ? H65 C49 H66 109.5 . . ? S7 C49 H67 109.5 . . ? H65 C49 H67 109.5 . . ? H66 C49 H67 109.5 . . ? O9 S8 C51 103.4(19) . . ? O9 S8 C50 106(2) . . ? C51 S8 C50 94.2(17) . . ? S8 C50 H68 109.5 . . ? S8 C50 H69 109.5 . . ? H68 C50 H69 109.5 . . ? S8 C50 H70 109.5 . . ? H68 C50 H70 109.5 . . ? H69 C50 H70 109.5 . . ? S8 C51 H71 109.5 . . ? S8 C51 H72 109.5 . . ? H71 C51 H72 109.5 . . ? S8 C51 H73 109.5 . . ? H71 C51 H73 109.5 . . ? H72 C51 H73 109.5 . . ? O10 S9 C53 104.2(17) . . ? O10 S9 C52 102.9(18) . . ? C53 S9 C52 95.0(17) . . ? S9 C52 H74 109.5 . . ? S9 C52 H75 109.5 . . ? H74 C52 H75 109.5 . . ? S9 C52 H76 109.5 . . ? H74 C52 H76 109.5 . . ? H75 C52 H76 109.5 . . ? S9 C53 H77 109.5 . . ? S9 C53 H78 109.5 . . ? H77 C53 H78 109.5 . . ? S9 C53 H79 109.5 . . ? H77 C53 H79 109.5 . . ? H78 C53 H79 109.5 . . ? O11 S10 C55 103.9(18) . . ? O11 S10 C54 108.9(19) . . ? C55 S10 C54 92.3(15) . . ? S10 C54 H80 109.5 . . ? S10 C54 H81 109.5 . . ? H80 C54 H81 109.5 . . ? S10 C54 H82 109.5 . . ? H80 C54 H82 109.5 . . ? H81 C54 H82 109.5 . . ? S10 C55 H83 109.5 . . ? S10 C55 H84 109.5 . . ? H83 C55 H84 109.5 . . ? S10 C55 H85 109.5 . . ? H83 C55 H85 109.5 . . ? H84 C55 H85 109.5 . . ? C61 C56 C57 118.5(14) . . ? C61 C56 H86 120.8 . . ? C57 C56 H86 120.8 . . ? C58 C57 C56 120.3(14) . . ? C58 C57 H87 119.9 . . ? C56 C57 H87 119.9 . . ? C57 C58 C59 121.3(15) . . ? C57 C58 H88 119.3 . . ? C59 C58 H88 119.3 . . ? C60 C59 C58 118.4(14) . . ? C60 C59 H89 120.8 . . ? C58 C59 H89 120.8 . . ? C59 C60 C61 121.4(14) . . ? C59 C60 H90 119.3 . . ? C61 C60 H90 119.3 . . ? C56 C61 C60 119.9(15) . . ? C56 C61 H91 120.1 . . ? C60 C61 H91 120.1 . . ? 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 N2 Pt1 N1 C5 178.7(6) . . . . ? N3 Pt1 N1 C5 177.1(7) . . . . ? N4 Pt1 N1 C5 -3.2(6) 2_666 . . . ? N2 Pt1 N1 C1 0.2(4) . . . . ? N3 Pt1 N1 C1 -1.4(10) . . . . ? N4 Pt1 N1 C1 178.3(4) 2_666 . . . ? C5 N1 C1 C2 -0.4(9) . . . . ? Pt1 N1 C1 C2 178.2(5) . . . . ? C5 N1 C1 C6 179.4(6) . . . . ? Pt1 N1 C1 C6 -2.0(7) . . . . ? N1 C1 C2 C3 0.2(10) . . . . ? C6 C1 C2 C3 -179.5(6) . . . . ? C1 C2 C3 C4 -0.2(11) . . . . ? C2 C3 C4 C5 0.2(11) . . . . ? C1 N1 C5 C4 0.4(10) . . . . ? Pt1 N1 C5 C4 -177.9(5) . . . . ? C3 C4 C5 N1 -0.4(11) . . . . ? N3 Pt1 N2 C6 -178.6(5) . . . . ? N1 Pt1 N2 C6 1.9(5) . . . . ? N4 Pt1 N2 C6 -54(6) 2_666 . . . ? N3 Pt1 N2 C10 -1.7(5) . . . . ? N1 Pt1 N2 C10 178.8(5) . . . . ? N4 Pt1 N2 C10 123(5) 2_666 . . . ? C10 N2 C6 C7 -1.0(9) . . . . ? Pt1 N2 C6 C7 175.8(5) . . . . ? C10 N2 C6 C1 179.8(5) . . . . ? Pt1 N2 C6 C1 -3.4(7) . . . . ? C2 C1 C6 N2 -176.8(6) . . . . ? N1 C1 C6 N2 3.4(8) . . . . ? C2 C1 C6 C7 4.1(10) . . . . ? N1 C1 C6 C7 -175.6(6) . . . . ? N2 C6 C7 C8 0.8(9) . . . . ? C1 C6 C7 C8 179.8(6) . . . . ? C6 C7 C8 C9 -0.3(10) . . . . ? C6 C7 C8 C16 -177.9(6) . . . . ? C7 C8 C9 C10 0.0(10) . . . . ? C16 C8 C9 C10 177.6(6) . . . . ? C6 N2 C10 C9 0.7(9) . . . . ? Pt1 N2 C10 C9 -176.1(5) . . . . ? C6 N2 C10 C11 178.6(6) . . . . ? Pt1 N2 C10 C11 1.8(7) . . . . ? C8 C9 C10 N2 -0.2(10) . . . . ? C8 C9 C10 C11 -177.7(6) . . . . ? N2 Pt1 N3 C15 -177.4(7) . . . . ? N1 Pt1 N3 C15 -175.8(7) . . . . ? N4 Pt1 N3 C15 4.5(7) 2_666 . . . ? N2 Pt1 N3 C11 1.2(5) . . . . ? N1 Pt1 N3 C11 2.8(11) . . . . ? N4 Pt1 N3 C11 -176.9(5) 2_666 . . . ? C15 N3 C11 C12 -1.5(11) . . . . ? Pt1 N3 C11 C12 179.7(6) . . . . ? C15 N3 C11 C10 178.2(7) . . . . ? Pt1 N3 C11 C10 -0.6(8) . . . . ? N2 C10 C11 N3 -0.7(9) . . . . ? C9 C10 C11 N3 177.0(7) . . . . ? N2 C10 C11 C12 179.0(7) . . . . ? C9 C10 C11 C12 -3.4(12) . . . . ? N3 C11 C12 C13 0.6(13) . . . . ? C10 C11 C12 C13 -179.1(8) . . . . ? C11 C12 C13 C14 0.7(15) . . . . ? C12 C13 C14 C15 -1.0(16) . . . . ? C11 N3 C15 C14 1.3(13) . . . . ? Pt1 N3 C15 C14 179.8(7) . . . . ? C13 C14 C15 N3 0.0(16) . . . . ? C7 C8 C16 C17 35.7(10) . . . . ? C9 C8 C16 C17 -141.8(7) . . . . ? C7 C8 C16 C21 -144.1(7) . . . . ? C9 C8 C16 C21 38.3(10) . . . . ? C21 C16 C17 C18 0.3(11) . . . . ? C8 C16 C17 C18 -179.5(7) . . . . ? C16 C17 C18 C19 1.1(12) . . . . ? C16 C17 C18 C22 -178.3(7) . . . . ? C17 C18 C19 C20 -1.0(12) . . . . ? C22 C18 C19 C20 178.4(8) . . . . ? C18 C19 C20 C21 -0.7(13) . . . . ? C17 C16 C21 C20 -2.0(12) . . . . ? C8 C16 C21 C20 177.9(7) . . . . ? C19 C20 C21 C16 2.1(13) . . . . ? C17 C18 C22 C27 -141.7(8) . . . . ? C19 C18 C22 C27 38.9(11) . . . . ? C17 C18 C22 C23 36.9(11) . . . . ? C19 C18 C22 C23 -142.5(8) . . . . ? C27 C22 C23 C24 -0.5(11) . . . . ? C18 C22 C23 C24 -179.2(7) . . . . ? C22 C23 C24 C25 0.8(12) . . . . ? C22 C23 C24 C28 -178.9(7) . . . . ? C23 C24 C25 C26 -0.7(12) . . . . ? C28 C24 C25 C26 179.0(8) . . . . ? C24 C25 C26 C27 0.3(13) . . . . ? C25 C26 C27 C22 0.0(13) . . . . ? C23 C22 C27 C26 0.1(12) . . . . ? C18 C22 C27 C26 178.8(8) . . . . ? C25 C24 C28 C29 141.6(8) . . . . ? C23 C24 C28 C29 -38.7(11) . . . . ? C25 C24 C28 C32 -36.7(11) . . . . ? C23 C24 C28 C32 143.0(8) . . . . ? C32 C28 C29 N4 1.5(12) . . . . ? C24 C28 C29 N4 -176.9(7) . . . . ? C28 C29 N4 C30 1.4(11) . . . . ? C28 C29 N4 Pt1 -177.6(6) . . . 2_666 ? C29 N4 C30 C31 -3.1(11) . . . . ? Pt1 N4 C30 C31 175.9(6) 2_666 . . . ? N4 C30 C31 C32 1.7(12) . . . . ? C30 C31 C32 C28 1.3(12) . . . . ? C29 C28 C32 C31 -2.9(12) . . . . ? C24 C28 C32 C31 175.5(8) . . . . ? C35 C33 C34 C35 -1.0(16) 2_666 . . . ? O1 C33 C34 C35 177.0(9) . . . . ? C33 C34 C35 C33 1.0(15) . . . 2_666 ? C61 C56 C57 C58 3(2) . . . . ? C56 C57 C58 C59 -6(2) . . . . ? C57 C58 C59 C60 5(2) . . . . ? C58 C59 C60 C61 -3(2) . . . . ? C57 C56 C61 C60 0(2) . . . . ? C59 C60 C61 C56 0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.373 _refine_diff_density_min -2.783 _refine_diff_density_rms 0.203 # Attachment '1-ortho-BF4.cif' data_1-ortho-BF4 _database_code_depnum_ccdc_archive 'CCDC 723817' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (C32H22N4)2Pt2(BF4)4(C6H6O2)(Me2SO)5(C6H6)(H2O)3.5 _chemical_melting_point ? _chemical_formula_moiety C86H94B4F16N8O11Pt2S5 _chemical_formula_sum 'C86 H94 B4 F16 N8 O11 Pt2 S5' _chemical_formula_weight 2313.41 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 10.383(2) _cell_length_b 16.982(5) _cell_length_c 18.087(6) _cell_angle_alpha 115.363(12) _cell_angle_beta 93.652(13) _cell_angle_gamma 100.697(10) _cell_volume 2794.8(14) _cell_formula_units_Z 1 _cell_measurement_temperature 120 _cell_measurement_reflns_used 26698 _cell_measurement_theta_min 3.10 _cell_measurement_theta_max 27.00 _exptl_crystal_description prismatic _exptl_crystal_colour orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.375 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1154 _exptl_absorpt_coefficient_mu 2.672 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4548 _exptl_absorpt_correction_T_max 0.8780 _exptl_absorpt_process_details 'Rapid AUTO (Rigaku Corp.)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-AXIS Rapid' _diffrn_measurement_method IP _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 26698 _diffrn_reflns_av_R_equivalents 0.0687 _diffrn_reflns_av_sigmaI/netI 0.0888 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 27.00 _reflns_number_total 12136 _reflns_number_gt 10296 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid AUTO (Rigaku Corp.)' _computing_cell_refinement 'Rapid AUTO (Rigaku Corp.)' _computing_data_reduction 'Rapid AUTO (Rigaku Corp.)' _computing_structure_solution 'DIRDIF99 (Beurskens et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP-3 _computing_publication_material ORTEP-3 _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^)+(0.1463P)^2^+9.4561P] 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 12136 _refine_ls_number_parameters 641 _refine_ls_number_restraints 272 _refine_ls_R_factor_all 0.0915 _refine_ls_R_factor_gt 0.0819 _refine_ls_wR_factor_ref 0.2287 _refine_ls_wR_factor_gt 0.2161 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.025 _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 0.86321(3) 0.566536(17) 0.403194(19) 0.04164(14) Uani 1 1 d . . . N1 N 0.8531(6) 0.6224(4) 0.5239(5) 0.0404(14) Uani 1 1 d . . . C1 C 0.8340(7) 0.5636(5) 0.5579(5) 0.0389(16) Uani 1 1 d . . . C2 C 0.8283(7) 0.5908(5) 0.6397(5) 0.0432(17) Uani 1 1 d . . . H1 H 0.8158 0.5482 0.6612 0.052 Uiso 1 1 calc R . . C3 C 0.8405(9) 0.6801(6) 0.6916(6) 0.0501(19) Uani 1 1 d . . . H2 H 0.8369 0.7001 0.7490 0.060 Uiso 1 1 calc R . . C4 C 0.8581(9) 0.7399(5) 0.6582(6) 0.050(2) Uani 1 1 d . . . H3 H 0.8673 0.8020 0.6929 0.060 Uiso 1 1 calc R . . C5 C 0.8623(8) 0.7105(5) 0.5762(6) 0.0436(17) Uani 1 1 d . . . H4 H 0.8721 0.7527 0.5543 0.052 Uiso 1 1 calc R . . N2 N 0.8407(6) 0.4612(4) 0.4215(4) 0.0376(13) Uani 1 1 d . . . C6 C 0.8233(7) 0.4701(5) 0.4967(5) 0.0381(15) Uani 1 1 d . . . C7 C 0.7998(7) 0.3944(5) 0.5104(5) 0.0404(16) Uani 1 1 d . . . H5 H 0.7889 0.3995 0.5639 0.048 Uiso 1 1 calc R . . C8 C 0.7924(7) 0.3109(5) 0.4443(5) 0.0410(17) Uani 1 1 d . . . C9 C 0.8143(8) 0.3048(5) 0.3667(6) 0.0453(18) Uani 1 1 d . . . H6 H 0.8144 0.2486 0.3221 0.054 Uiso 1 1 calc R . . C10 C 0.8359(7) 0.3821(5) 0.3559(6) 0.0433(17) Uani 1 1 d . . . N3 N 0.8688(8) 0.4767(5) 0.2871(5) 0.0523(17) Uani 1 1 d . . . C11 C 0.8531(9) 0.3892(6) 0.2789(6) 0.0485(18) Uani 1 1 d . . . C12 C 0.8604(12) 0.3208(7) 0.2061(6) 0.064(2) Uani 1 1 d . . . H7 H 0.8554 0.2627 0.2023 0.077 Uiso 1 1 calc R . . C13 C 0.8751(16) 0.3349(9) 0.1369(8) 0.086(4) Uani 1 1 d . . . H8 H 0.8755 0.2868 0.0845 0.103 Uiso 1 1 calc R . . C14 C 0.8893(18) 0.4212(8) 0.1469(8) 0.090(4) Uani 1 1 d . . . H9 H 0.9022 0.4336 0.1011 0.109 Uiso 1 1 calc R . . C15 C 0.8850(14) 0.4888(8) 0.2216(7) 0.076(3) Uani 1 1 d . . . H10 H 0.8943 0.5475 0.2263 0.091 Uiso 1 1 calc R . . C16 C 0.7623(7) 0.2298(5) 0.4567(5) 0.0416(16) Uani 1 1 d . . . C17 C 0.6717(8) 0.2252(5) 0.5098(5) 0.0458(18) Uani 1 1 d . . . H11 H 0.6316 0.2739 0.5367 0.055 Uiso 1 1 calc R . . C18 C 0.6403(8) 0.1493(5) 0.5235(6) 0.0475(19) Uani 1 1 d . . . C19 C 0.7060(9) 0.0799(6) 0.4855(7) 0.052(2) Uani 1 1 d . . . H12 H 0.6884 0.0287 0.4956 0.062 Uiso 1 1 calc R . . C20 C 0.7930(9) 0.0858(6) 0.4354(7) 0.058(2) Uani 1 1 d . . . H13 H 0.8371 0.0387 0.4111 0.069 Uiso 1 1 calc R . . C21 C 0.8204(8) 0.1586(5) 0.4180(6) 0.0482(19) Uani 1 1 d . . . H14 H 0.8786 0.1596 0.3798 0.058 Uiso 1 1 calc R . . C22 C 0.5427(9) 0.1458(5) 0.5787(6) 0.0475(18) Uani 1 1 d . . . C23 C 0.4290(8) 0.1768(5) 0.5749(6) 0.0440(17) Uani 1 1 d . . . H15 H 0.4129 0.1985 0.5355 0.053 Uiso 1 1 calc R . . C24 C 0.3375(8) 0.1763(5) 0.6287(6) 0.0442(17) Uani 1 1 d . . . C25 C 0.3599(10) 0.1430(6) 0.6856(6) 0.055(2) Uani 1 1 d . . . H16 H 0.2986 0.1424 0.7223 0.066 Uiso 1 1 calc R . . C26 C 0.4725(10) 0.1111(7) 0.6877(7) 0.062(2) Uani 1 1 d . . . H17 H 0.4880 0.0880 0.7261 0.074 Uiso 1 1 calc R . . C27 C 0.5625(9) 0.1121(6) 0.6355(7) 0.057(2) Uani 1 1 d . . . H18 H 0.6391 0.0897 0.6381 0.069 Uiso 1 1 calc R . . C28 C 0.2175(8) 0.2110(6) 0.6248(6) 0.0459(17) Uani 1 1 d . . . C29 C 0.2230(8) 0.2867(5) 0.6147(5) 0.0458(17) Uani 1 1 d . . . H19 H 0.3053 0.3155 0.6074 0.055 Uiso 1 1 calc R . . N4 N 0.1182(7) 0.3227(5) 0.6145(5) 0.0453(15) Uani 1 1 d . . . C30 C 0.0004(9) 0.2828(6) 0.6265(6) 0.0508(19) Uani 1 1 d . . . H20 H -0.0732 0.3094 0.6296 0.061 Uiso 1 1 calc R . . C31 C -0.0137(9) 0.2047(7) 0.6341(7) 0.054(2) Uani 1 1 d . . . H21 H -0.0977 0.1759 0.6394 0.065 Uiso 1 1 calc R . . C32 C 0.0943(9) 0.1680(6) 0.6339(6) 0.050(2) Uani 1 1 d . . . H22 H 0.0855 0.1144 0.6398 0.060 Uiso 1 1 calc R . . O1 O 0.4661(14) 0.4875(15) 0.6469(12) 0.118(6) Uani 0.50 1 d PDU A -1 H23 H 0.4697 0.5336 0.6913 0.177 Uiso 0.50 1 calc PR A -1 O2 O 0.4660(14) 0.3641(11) 0.5040(12) 0.091(5) Uani 0.50 1 d PDU A -1 H24 H 0.4693 0.3289 0.4548 0.137 Uiso 0.50 1 calc PR A -1 C33 C 0.4826(10) 0.5086(11) 0.5905(10) 0.086(5) Uani 0.50 1 d PDU A -1 C34 C 0.4828(11) 0.4411(12) 0.5116(9) 0.069(5) Uani 0.50 1 d PDU A -1 C35 C 0.5007(15) 0.4629(13) 0.4485(11) 0.074(4) Uani 0.50 1 d PDU A -1 H25 H 0.5010 0.4174 0.3946 0.089 Uiso 0.50 1 calc PR A -1 C36 C 0.5187(16) 0.5510(13) 0.4620(14) 0.079(5) Uani 0.50 1 d PDU A -1 H26 H 0.5311 0.5660 0.4176 0.095 Uiso 0.50 1 calc PR A -1 C37 C 0.5185(15) 0.6166(13) 0.5396(14) 0.100(6) Uani 0.50 1 d PDU A -1 H27 H 0.5309 0.6772 0.5491 0.120 Uiso 0.50 1 calc PR A -1 C38 C 0.5004(12) 0.5951(11) 0.6036(12) 0.083(5) Uani 0.50 1 d PDU A -1 H28 H 0.5003 0.6408 0.6574 0.100 Uiso 0.50 1 calc PR A -1 B1 B 0.1530(16) 0.0380(10) 0.3644(11) 0.065(5) Uiso 0.581(16) 1 d PD B 1 F1 F 0.121(2) 0.0215(13) 0.4298(11) 0.122(6) Uiso 0.581(16) 1 d PD B 1 F2 F 0.0399(18) 0.0497(14) 0.3307(11) 0.107(5) Uiso 0.581(16) 1 d PD B 1 F3 F 0.2442(15) 0.1179(9) 0.3946(8) 0.089(4) Uiso 0.581(16) 1 d PD B 1 F4 F 0.1927(17) -0.0372(11) 0.3137(11) 0.110(5) Uiso 0.581(16) 1 d PD B 1 B2 B 0.132(2) 0.0261(16) 0.3349(15) 0.067(8) Uiso 0.419(16) 1 d PD B 2 F5 F 0.173(2) -0.0325(15) 0.3591(16) 0.108(7) Uiso 0.419(16) 1 d PD B 2 F6 F -0.0050(17) -0.0038(14) 0.3157(11) 0.081(5) Uiso 0.419(16) 1 d PD B 2 F7 F 0.152(4) 0.106(2) 0.4057(18) 0.159(12) Uiso 0.419(16) 1 d PD B 2 F8 F 0.162(2) 0.0386(17) 0.2677(14) 0.117(8) Uiso 0.419(16) 1 d PD B 2 B3 B 0.808(2) 0.7856(12) 0.9400(10) 0.158(8) Uani 1 1 d DU . . F9 F 0.773(2) 0.8547(14) 0.9439(17) 0.327(14) Uani 1 1 d DU . . F10 F 0.931(2) 0.7985(16) 0.9441(19) 0.348(15) Uani 1 1 d DU . . F11 F 0.753(3) 0.7179(14) 0.8730(11) 0.375(16) Uani 1 1 d DU . . F12 F 0.770(3) 0.7727(18) 0.9985(12) 0.341(14) Uani 1 1 d DU . . S1 S 0.8123(5) 0.0404(2) 0.1398(3) 0.1034(13) Uani 1 1 d D . . C39 C 0.772(2) -0.0394(9) 0.1738(11) 0.119(7) Uani 1 1 d D . . H29 H 0.6807 -0.0430 0.1859 0.178 Uiso 1 1 calc R . . H30 H 0.8331 -0.0233 0.2242 0.178 Uiso 1 1 calc R . . H31 H 0.7780 -0.0977 0.1307 0.178 Uiso 1 1 calc R . . C40 C 0.970(2) 0.0288(13) 0.1272(17) 0.199(16) Uani 1 1 d D . . H32 H 1.0131 0.0703 0.1067 0.298 Uiso 1 1 calc R . . H33 H 0.9679 -0.0329 0.0872 0.298 Uiso 1 1 calc R . . H34 H 1.0211 0.0424 0.1806 0.298 Uiso 1 1 calc R . . O3 O 0.8249(17) 0.1300(6) 0.2114(8) 0.135(5) Uani 1 1 d D . . S2 S 0.6954(17) 0.4208(11) 0.7413(11) 0.170(7) Uiso 0.474(17) 1 d PD C 1 C41 C 0.714(3) 0.5228(17) 0.8273(18) 0.254(18) Uiso 0.474(17) 1 d PD C 1 H35 H 0.7004 0.5680 0.8095 0.380 Uiso 0.474(17) 1 calc PR C 1 H36 H 0.8043 0.5412 0.8585 0.380 Uiso 0.474(17) 1 calc PR C 1 H37 H 0.6494 0.5171 0.8627 0.380 Uiso 0.474(17) 1 calc PR C 1 C42 C 0.741(6) 0.366(3) 0.796(3) 0.25(4) Uiso 0.474(17) 1 d PD C 1 H38 H 0.7395 0.3038 0.7576 0.382 Uiso 0.474(17) 1 calc PR C 1 H39 H 0.6787 0.3662 0.8347 0.382 Uiso 0.474(17) 1 calc PR C 1 H40 H 0.8309 0.3965 0.8274 0.382 Uiso 0.474(17) 1 calc PR C 1 O4 O 0.8236(17) 0.4323(11) 0.7049(10) 0.057(4) Uiso 0.474(17) 1 d PD C 1 S3 S 0.7785(8) 0.4359(5) 0.7768(4) 0.088(3) Uiso 0.526(17) 1 d PD C 2 C43 C 0.714(3) 0.5228(17) 0.8273(18) 0.254(18) Uiso 0.526(17) 1 d PD C 2 H41 H 0.7823 0.5785 0.8445 0.380 Uiso 0.526(17) 1 calc PR C 2 H42 H 0.6839 0.5198 0.8764 0.380 Uiso 0.526(17) 1 calc PR C 2 H43 H 0.6392 0.5216 0.7909 0.380 Uiso 0.526(17) 1 calc PR C 2 C44 C 0.636(3) 0.357(2) 0.766(2) 0.166(19) Uiso 0.526(17) 1 d PD C 2 H44 H 0.6508 0.2968 0.7361 0.249 Uiso 0.526(17) 1 calc PR C 2 H45 H 0.5620 0.3635 0.7337 0.249 Uiso 0.526(17) 1 calc PR C 2 H46 H 0.6149 0.3669 0.8203 0.249 Uiso 0.526(17) 1 calc PR C 2 O5 O 0.7799(19) 0.4165(11) 0.6872(8) 0.067(5) Uiso 0.526(17) 1 d PD C 2 S4 S 0.4219(6) 0.1681(4) 0.2758(4) 0.0747(15) Uani 0.50 1 d PDU D 1 C45 C 0.5009(15) 0.1373(11) 0.1936(9) 0.051(3) Uani 0.50 1 d PDU D 1 H47 H 0.4858 0.1713 0.1629 0.077 Uiso 0.50 1 calc PR D 1 H48 H 0.4669 0.0731 0.1573 0.077 Uiso 0.50 1 calc PR D 1 H49 H 0.5964 0.1497 0.2124 0.077 Uiso 0.50 1 calc PR D 1 C46 C 0.485(2) 0.0932(13) 0.2997(14) 0.070(5) Uani 0.50 1 d PDU D 1 H50 H 0.4544 0.0936 0.3500 0.104 Uiso 0.50 1 calc PR D 1 H51 H 0.5823 0.1106 0.3090 0.104 Uiso 0.50 1 calc PR D 1 H52 H 0.4542 0.0328 0.2536 0.104 Uiso 0.50 1 calc PR D 1 O6 O 0.4991(19) 0.2575(11) 0.3444(12) 0.108(7) Uani 0.50 1 d PD D 1 C47 C 0.763(3) 0.123(2) 0.8984(17) 0.118(11) Uiso 0.50 1 d PD E 1 H53 H 0.8358 0.1101 0.8697 0.142 Uiso 0.50 1 calc PR E 1 C48 C 0.734(3) 0.0888(17) 0.9537(17) 0.124(12) Uiso 0.50 1 d PD E 1 H54 H 0.7857 0.0526 0.9632 0.149 Uiso 0.50 1 calc PR E 1 C49 C 0.626(3) 0.1083(18) 0.9961(16) 0.115(11) Uiso 0.50 1 d PD E 1 H55 H 0.6045 0.0852 1.0344 0.138 Uiso 0.50 1 calc PR E 1 C50 C 0.551(3) 0.161(2) 0.9816(18) 0.120(12) Uiso 0.50 1 d PD E 1 H56 H 0.4777 0.1741 1.0101 0.143 Uiso 0.50 1 calc PR E 1 C51 C 0.581(3) 0.195(2) 0.926(2) 0.148(17) Uiso 0.50 1 d PD E 1 H57 H 0.5290 0.2318 0.9166 0.178 Uiso 0.50 1 calc PR E 1 C52 C 0.688(3) 0.176(2) 0.8838(18) 0.147(16) Uiso 0.50 1 d PD E 1 H58 H 0.7087 0.1997 0.8456 0.176 Uiso 0.50 1 calc PR E 1 O7 O 0.467(4) 0.626(3) 0.803(2) 0.182(14) Uiso 0.50 1 d P F 1 O9 O 0.401(7) 0.511(5) 0.883(4) 0.17(2) Uiso 0.25 1 d P G 2 O10 O 0.118(6) 0.368(4) 0.834(3) 0.133(17) Uiso 0.25 1 d P H 2 O11 O 0.200(4) 0.313(3) 0.866(2) 0.089(10) Uiso 0.25 1 d P I 3 O12 O 0.614(7) 0.133(5) 0.916(4) 0.28(3) Uiso 0.50 1 d P J 2 O13 O -0.025(5) 0.299(3) 0.836(3) 0.106(13) Uiso 0.25 1 d P K 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03612(19) 0.03434(19) 0.0650(2) 0.02870(15) 0.01180(13) 0.01511(13) N1 0.034(3) 0.026(3) 0.075(4) 0.034(3) 0.010(3) 0.011(2) C1 0.027(3) 0.031(3) 0.066(5) 0.026(3) 0.010(3) 0.011(3) C2 0.036(4) 0.040(4) 0.067(5) 0.030(4) 0.018(3) 0.019(3) C3 0.047(4) 0.042(4) 0.066(5) 0.025(4) 0.015(4) 0.018(4) C4 0.043(4) 0.031(4) 0.077(6) 0.021(4) 0.014(4) 0.016(3) C5 0.037(4) 0.033(4) 0.069(5) 0.027(3) 0.009(3) 0.016(3) N2 0.029(3) 0.027(3) 0.065(4) 0.027(3) 0.013(3) 0.011(2) C6 0.025(3) 0.033(3) 0.063(5) 0.024(3) 0.010(3) 0.014(3) C7 0.032(3) 0.034(3) 0.063(5) 0.026(3) 0.012(3) 0.012(3) C8 0.026(3) 0.031(3) 0.073(5) 0.027(3) 0.010(3) 0.014(3) C9 0.040(4) 0.031(3) 0.069(5) 0.022(3) 0.010(3) 0.020(3) C10 0.028(3) 0.039(4) 0.068(5) 0.025(3) 0.012(3) 0.014(3) N3 0.061(5) 0.045(4) 0.055(4) 0.024(3) 0.014(3) 0.014(3) C11 0.047(4) 0.042(4) 0.068(5) 0.031(4) 0.014(4) 0.021(4) C12 0.080(7) 0.054(5) 0.064(6) 0.027(4) 0.017(5) 0.025(5) C13 0.133(12) 0.070(7) 0.067(7) 0.035(6) 0.024(7) 0.040(8) C14 0.162(15) 0.061(6) 0.072(7) 0.042(6) 0.037(8) 0.047(8) C15 0.114(10) 0.065(6) 0.069(6) 0.039(5) 0.028(6) 0.041(7) C16 0.030(3) 0.032(3) 0.071(5) 0.030(3) 0.012(3) 0.008(3) C17 0.045(4) 0.034(3) 0.065(5) 0.026(3) 0.008(3) 0.015(3) C18 0.034(4) 0.036(4) 0.083(6) 0.034(4) 0.007(4) 0.014(3) C19 0.041(4) 0.037(4) 0.087(6) 0.036(4) 0.013(4) 0.008(4) C20 0.047(5) 0.035(4) 0.099(7) 0.031(4) 0.022(4) 0.021(4) C21 0.039(4) 0.035(4) 0.081(6) 0.031(4) 0.018(4) 0.017(3) C22 0.047(4) 0.035(4) 0.073(5) 0.033(4) 0.012(4) 0.015(3) C23 0.045(4) 0.036(4) 0.064(5) 0.031(3) 0.017(3) 0.014(3) C24 0.040(4) 0.034(3) 0.074(5) 0.035(4) 0.011(3) 0.015(3) C25 0.057(5) 0.055(5) 0.077(6) 0.046(5) 0.019(4) 0.023(4) C26 0.064(6) 0.057(5) 0.094(7) 0.058(5) 0.014(5) 0.021(5) C27 0.049(5) 0.048(4) 0.096(7) 0.049(5) 0.009(4) 0.020(4) C28 0.036(4) 0.048(4) 0.066(5) 0.034(4) 0.012(3) 0.015(3) C29 0.041(4) 0.039(4) 0.067(5) 0.027(4) 0.016(3) 0.020(3) N4 0.042(4) 0.040(3) 0.068(4) 0.034(3) 0.017(3) 0.018(3) C30 0.045(4) 0.052(5) 0.073(6) 0.038(4) 0.017(4) 0.023(4) C31 0.041(4) 0.055(5) 0.085(6) 0.046(5) 0.018(4) 0.015(4) C32 0.048(5) 0.042(4) 0.075(6) 0.039(4) 0.012(4) 0.012(4) O1 0.087(11) 0.149(14) 0.106(10) 0.048(10) 0.011(10) 0.026(11) O2 0.064(9) 0.079(7) 0.150(13) 0.063(8) 0.009(9) 0.032(8) C33 0.040(9) 0.097(9) 0.098(10) 0.024(7) 0.003(10) 0.019(10) C34 0.047(12) 0.060(8) 0.098(9) 0.027(7) 0.004(9) 0.029(10) C35 0.033(8) 0.082(9) 0.114(11) 0.048(8) 0.007(9) 0.020(9) C36 0.031(10) 0.082(10) 0.122(11) 0.048(9) 0.018(10) 0.000(10) C37 0.060(12) 0.102(11) 0.132(13) 0.041(8) 0.003(12) 0.041(12) C38 0.029(7) 0.081(8) 0.097(10) -0.001(8) 0.010(8) 0.018(9) B3 0.202(18) 0.160(18) 0.116(14) 0.072(13) -0.011(16) 0.04(2) F9 0.27(2) 0.214(16) 0.49(4) 0.163(18) -0.09(2) 0.061(17) F10 0.235(18) 0.25(2) 0.58(5) 0.17(2) 0.16(2) 0.122(16) F11 0.54(4) 0.270(19) 0.149(11) -0.030(15) 0.04(2) 0.04(3) F12 0.49(3) 0.39(3) 0.179(13) 0.147(18) 0.15(2) 0.10(3) S1 0.164(4) 0.0676(18) 0.100(2) 0.0430(18) 0.064(3) 0.049(2) C39 0.175(19) 0.067(8) 0.114(12) 0.039(8) 0.064(12) 0.020(10) C40 0.19(2) 0.097(13) 0.24(3) 0.016(16) 0.14(2) -0.016(15) O3 0.234(16) 0.064(5) 0.135(9) 0.046(6) 0.108(10) 0.069(8) S4 0.055(3) 0.060(3) 0.105(4) 0.033(3) 0.007(3) 0.019(2) C45 0.031(6) 0.039(6) 0.055(6) -0.002(5) 0.003(5) 0.003(5) C46 0.061(8) 0.061(8) 0.080(8) 0.024(6) -0.003(7) 0.025(7) O6 0.083(13) 0.094(14) 0.134(18) 0.036(13) 0.009(12) 0.035(11) _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 N2 1.930(6) . ? Pt1 N1 1.993(8) . ? Pt1 N3 2.011(8) . ? Pt1 N4 2.017(7) 2_666 ? N1 C5 1.366(10) . ? N1 C1 1.373(9) . ? C1 C2 1.357(12) . ? C1 C6 1.474(10) . ? C2 C3 1.375(11) . ? C2 H1 0.9500 . ? C3 C4 1.378(13) . ? C3 H2 0.9500 . ? C4 C5 1.354(13) . ? C4 H3 0.9500 . ? C5 H4 0.9500 . ? N2 C6 1.332(11) . ? N2 C10 1.347(10) . ? C6 C7 1.392(10) . ? C7 C8 1.393(11) . ? C7 H5 0.9500 . ? C8 C9 1.399(13) . ? C8 C16 1.469(10) . ? C9 C10 1.388(11) . ? C9 H6 0.9500 . ? C10 C11 1.468(13) . ? N3 C15 1.302(14) . ? N3 C11 1.405(11) . ? C11 C12 1.352(14) . ? C12 C13 1.384(16) . ? C12 H7 0.9500 . ? C13 C14 1.376(17) . ? C13 H8 0.9500 . ? C14 C15 1.357(17) . ? C14 H9 0.9500 . ? C15 H10 0.9500 . ? C16 C21 1.383(11) . ? C16 C17 1.403(12) . ? C17 C18 1.398(11) . ? C17 H11 0.9500 . ? C18 C19 1.412(12) . ? C18 C22 1.478(13) . ? C19 C20 1.341(14) . ? C19 H12 0.9500 . ? C20 C21 1.387(12) . ? C20 H13 0.9500 . ? C21 H14 0.9500 . ? C22 C23 1.389(12) . ? C22 C27 1.394(12) . ? C23 C24 1.403(12) . ? C23 H15 0.9500 . ? C24 C25 1.396(12) . ? C24 C28 1.484(11) . ? C25 C26 1.383(13) . ? C25 H16 0.9500 . ? C26 C27 1.373(15) . ? C26 H17 0.9500 . ? C27 H18 0.9500 . ? C28 C29 1.366(11) . ? C28 C32 1.408(12) . ? C29 N4 1.343(10) . ? C29 H19 0.9500 . ? N4 C30 1.362(11) . ? N4 Pt1 2.017(7) 2_666 ? C30 C31 1.373(12) . ? C30 H20 0.9500 . ? C31 C32 1.380(13) . ? C31 H21 0.9500 . ? C32 H22 0.9500 . ? O1 C33 1.23(2) . ? O1 H23 0.8400 . ? O2 C34 1.23(2) . ? O2 H24 0.8400 . ? C33 C38 1.357(15) . ? C33 C34 1.397(16) . ? C34 C35 1.357(15) . ? C35 C36 1.382(15) . ? C35 H25 0.9500 . ? C36 C37 1.368(17) . ? C36 H26 0.9500 . ? C37 C38 1.369(16) . ? C37 H27 0.9500 . ? C38 H28 0.9500 . ? B1 F3 1.363(13) . ? B1 F4 1.372(14) . ? B1 F2 1.374(14) . ? B1 F1 1.375(14) . ? B2 F8 1.366(15) . ? B2 F5 1.367(15) . ? B2 F7 1.376(15) . ? B2 F6 1.383(15) . ? B3 F12 1.240(16) . ? B3 F10 1.247(16) . ? B3 F11 1.263(15) . ? B3 F9 1.265(16) . ? S1 O3 1.492(9) . ? S1 C40 1.708(19) . ? S1 C39 1.711(13) . ? C39 H29 0.9800 . ? C39 H30 0.9800 . ? C39 H31 0.9800 . ? C40 H32 0.9800 . ? C40 H33 0.9800 . ? C40 H34 0.9800 . ? S2 O4 1.540(14) . ? S2 C42 1.73(2) . ? S2 C41 1.727(19) . ? C41 H35 0.9800 . ? C41 H36 0.9800 . ? C41 H37 0.9800 . ? C42 H38 0.9800 . ? C42 H39 0.9800 . ? C42 H40 0.9800 . ? S3 O5 1.510(12) . ? S3 C44 1.73(2) . ? C44 H44 0.9800 . ? C44 H45 0.9800 . ? C44 H46 0.9800 . ? S4 O6 1.515(14) . ? S4 C45 1.676(15) . ? S4 C46 1.726(17) . ? C45 H47 0.9800 . ? C45 H48 0.9800 . ? C45 H49 0.9800 . ? C46 H50 0.9800 . ? C46 H51 0.9800 . ? C46 H52 0.9800 . ? C47 C48 1.381(17) . ? C47 C52 1.395(17) . ? C47 H53 0.9500 . ? C48 C49 1.408(17) . ? C48 H54 0.9500 . ? C49 C50 1.385(17) . ? C49 H55 0.9500 . ? C50 C51 1.388(17) . ? C50 H56 0.9500 . ? C51 C52 1.392(17) . ? C51 H57 0.9500 . ? C52 H58 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Pt1 N1 80.6(3) . . ? N2 Pt1 N3 81.9(3) . . ? N1 Pt1 N3 162.5(3) . . ? N2 Pt1 N4 178.3(2) . 2_666 ? N1 Pt1 N4 98.4(3) . 2_666 ? N3 Pt1 N4 99.1(3) . 2_666 ? C5 N1 C1 116.7(7) . . ? C5 N1 Pt1 128.6(5) . . ? C1 N1 Pt1 114.8(5) . . ? C2 C1 N1 122.4(7) . . ? C2 C1 C6 124.8(7) . . ? N1 C1 C6 112.8(7) . . ? C1 C2 C3 119.9(8) . . ? C1 C2 H1 120.0 . . ? C3 C2 H1 120.0 . . ? C2 C3 C4 118.4(9) . . ? C2 C3 H2 120.8 . . ? C4 C3 H2 120.8 . . ? C5 C4 C3 120.3(8) . . ? C5 C4 H3 119.9 . . ? C3 C4 H3 119.9 . . ? C4 C5 N1 122.3(8) . . ? C4 C5 H4 118.8 . . ? N1 C5 H4 118.8 . . ? C6 N2 C10 123.9(7) . . ? C6 N2 Pt1 118.2(5) . . ? C10 N2 Pt1 117.8(6) . . ? N2 C6 C7 119.3(7) . . ? N2 C6 C1 113.5(7) . . ? C7 C6 C1 127.2(8) . . ? C6 C7 C8 118.9(8) . . ? C6 C7 H5 120.6 . . ? C8 C7 H5 120.6 . . ? C7 C8 C9 119.9(7) . . ? C7 C8 C16 119.7(8) . . ? C9 C8 C16 120.4(7) . . ? C10 C9 C8 119.0(7) . . ? C10 C9 H6 120.5 . . ? C8 C9 H6 120.5 . . ? N2 C10 C9 118.9(8) . . ? N2 C10 C11 113.7(7) . . ? C9 C10 C11 127.4(8) . . ? C15 N3 C11 117.9(9) . . ? C15 N3 Pt1 129.6(7) . . ? C11 N3 Pt1 112.5(6) . . ? C12 C11 N3 120.7(9) . . ? C12 C11 C10 125.2(9) . . ? N3 C11 C10 114.1(8) . . ? C11 C12 C13 120.3(11) . . ? C11 C12 H7 119.8 . . ? C13 C12 H7 119.8 . . ? C14 C13 C12 117.4(12) . . ? C14 C13 H8 121.3 . . ? C12 C13 H8 121.3 . . ? C15 C14 C13 120.7(12) . . ? C15 C14 H9 119.7 . . ? C13 C14 H9 119.7 . . ? N3 C15 C14 122.9(11) . . ? N3 C15 H10 118.5 . . ? C14 C15 H10 118.5 . . ? C21 C16 C17 119.4(7) . . ? C21 C16 C8 122.2(7) . . ? C17 C16 C8 118.4(7) . . ? C18 C17 C16 120.3(8) . . ? C18 C17 H11 119.9 . . ? C16 C17 H11 119.9 . . ? C17 C18 C19 118.4(8) . . ? C17 C18 C22 119.1(7) . . ? C19 C18 C22 122.5(7) . . ? C20 C19 C18 120.4(8) . . ? C20 C19 H12 119.8 . . ? C18 C19 H12 119.8 . . ? C19 C20 C21 121.8(8) . . ? C19 C20 H13 119.1 . . ? C21 C20 H13 119.1 . . ? C16 C21 C20 119.5(8) . . ? C16 C21 H14 120.2 . . ? C20 C21 H14 120.2 . . ? C23 C22 C27 118.7(8) . . ? C23 C22 C18 119.9(7) . . ? C27 C22 C18 121.3(8) . . ? C22 C23 C24 120.5(8) . . ? C22 C23 H15 119.7 . . ? C24 C23 H15 119.7 . . ? C25 C24 C23 119.8(8) . . ? C25 C24 C28 120.3(8) . . ? C23 C24 C28 119.9(7) . . ? C26 C25 C24 119.0(9) . . ? C26 C25 H16 120.5 . . ? C24 C25 H16 120.5 . . ? C27 C26 C25 121.2(8) . . ? C27 C26 H17 119.4 . . ? C25 C26 H17 119.4 . . ? C26 C27 C22 120.7(8) . . ? C26 C27 H18 119.6 . . ? C22 C27 H18 119.6 . . ? C29 C28 C32 117.7(7) . . ? C29 C28 C24 121.6(7) . . ? C32 C28 C24 120.7(7) . . ? N4 C29 C28 123.6(8) . . ? N4 C29 H19 118.2 . . ? C28 C29 H19 118.2 . . ? C29 N4 C30 118.6(7) . . ? C29 N4 Pt1 120.2(6) . 2_666 ? C30 N4 Pt1 121.2(6) . 2_666 ? N4 C30 C31 121.0(8) . . ? N4 C30 H20 119.5 . . ? C31 C30 H20 119.5 . . ? C30 C31 C32 120.0(8) . . ? C30 C31 H21 120.0 . . ? C32 C31 H21 120.0 . . ? C31 C32 C28 119.1(8) . . ? C31 C32 H22 120.5 . . ? C28 C32 H22 120.5 . . ? C33 O1 H23 109.5 . . ? C34 O2 H24 109.5 . . ? O1 C33 C38 121.5(12) . . ? O1 C33 C34 118.3(11) . . ? C38 C33 C34 120.1(9) . . ? O2 C34 C35 123.9(12) . . ? O2 C34 C33 116.8(11) . . ? C35 C34 C33 119.3(9) . . ? C34 C35 C36 120.4(10) . . ? C34 C35 H25 119.8 . . ? C36 C35 H25 119.8 . . ? C37 C36 C35 119.8(10) . . ? C37 C36 H26 120.1 . . ? C35 C36 H26 120.1 . . ? C36 C37 C38 120.2(10) . . ? C36 C37 H27 119.9 . . ? C38 C37 H27 119.9 . . ? C33 C38 C37 120.2(10) . . ? C33 C38 H28 119.9 . . ? C37 C38 H28 119.9 . . ? F3 B1 F4 117.0(15) . . ? F3 B1 F2 106.4(15) . . ? F4 B1 F2 114.4(16) . . ? F3 B1 F1 108.6(16) . . ? F4 B1 F1 103.4(16) . . ? F2 B1 F1 106.3(16) . . ? F8 B2 F5 126(2) . . ? F8 B2 F7 112(2) . . ? F5 B2 F7 106(2) . . ? F8 B2 F6 101.5(19) . . ? F5 B2 F6 104.7(19) . . ? F7 B2 F6 104(2) . . ? F12 B3 F10 112.0(14) . . ? F12 B3 F11 108.5(13) . . ? F10 B3 F11 109.7(13) . . ? F12 B3 F9 107.4(13) . . ? F10 B3 F9 108.9(13) . . ? F11 B3 F9 110.4(13) . . ? O3 S1 C40 106.3(10) . . ? O3 S1 C39 108.0(7) . . ? C40 S1 C39 96.3(11) . . ? S1 C39 H29 109.5 . . ? S1 C39 H30 109.5 . . ? H29 C39 H30 109.5 . . ? S1 C39 H31 109.5 . . ? H29 C39 H31 109.5 . . ? H30 C39 H31 109.5 . . ? S1 C40 H32 109.5 . . ? S1 C40 H33 109.5 . . ? H32 C40 H33 109.5 . . ? S1 C40 H34 109.5 . . ? H32 C40 H34 109.5 . . ? H33 C40 H34 109.5 . . ? O4 S2 C42 98.7(18) . . ? O4 S2 C41 103.6(14) . . ? C42 S2 C41 95.2(17) . . ? S2 C41 H35 109.5 . . ? S2 C41 H36 109.5 . . ? H35 C41 H36 109.5 . . ? S2 C41 H37 109.5 . . ? H35 C41 H37 109.5 . . ? H36 C41 H37 109.5 . . ? S2 C42 H38 109.5 . . ? S2 C42 H39 109.5 . . ? H38 C42 H39 109.5 . . ? S2 C42 H40 109.5 . . ? H38 C42 H40 109.5 . . ? H39 C42 H40 109.5 . . ? O5 S3 C44 99.8(14) . . ? S3 C44 H44 109.5 . . ? S3 C44 H45 109.5 . . ? H44 C44 H45 109.5 . . ? S3 C44 H46 109.5 . . ? H44 C44 H46 109.5 . . ? H45 C44 H46 109.5 . . ? O6 S4 C45 110.3(11) . . ? O6 S4 C46 102.0(11) . . ? C45 S4 C46 87.1(10) . . ? S4 C45 H47 109.5 . . ? S4 C45 H48 109.5 . . ? H47 C45 H48 109.5 . . ? S4 C45 H49 109.5 . . ? H47 C45 H49 109.5 . . ? H48 C45 H49 109.5 . . ? S4 C46 H50 109.5 . . ? S4 C46 H51 109.5 . . ? H50 C46 H51 109.5 . . ? S4 C46 H52 109.5 . . ? H50 C46 H52 109.5 . . ? H51 C46 H52 109.5 . . ? C48 C47 C52 121.1(12) . . ? C48 C47 H53 119.5 . . ? C52 C47 H53 119.5 . . ? C47 C48 C49 119.3(12) . . ? C47 C48 H54 120.4 . . ? C49 C48 H54 120.4 . . ? C50 C49 C48 119.7(12) . . ? C50 C49 H55 120.2 . . ? C48 C49 H55 120.2 . . ? C49 C50 C51 120.7(12) . . ? C49 C50 H56 119.6 . . ? C51 C50 H56 119.6 . . ? C50 C51 C52 119.9(12) . . ? C50 C51 H57 120.0 . . ? C52 C51 H57 120.0 . . ? C51 C52 C47 119.4(12) . . ? C51 C52 H58 120.3 . . ? C47 C52 H58 120.3 . . ? 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 N2 Pt1 N1 C5 179.0(7) . . . . ? N3 Pt1 N1 C5 176.6(9) . . . . ? N4 Pt1 N1 C5 -2.4(7) 2_666 . . . ? N2 Pt1 N1 C1 -1.2(5) . . . . ? N3 Pt1 N1 C1 -3.5(12) . . . . ? N4 Pt1 N1 C1 177.4(5) 2_666 . . . ? C5 N1 C1 C2 -1.9(10) . . . . ? Pt1 N1 C1 C2 178.2(5) . . . . ? C5 N1 C1 C6 179.2(6) . . . . ? Pt1 N1 C1 C6 -0.7(8) . . . . ? N1 C1 C2 C3 0.7(11) . . . . ? C6 C1 C2 C3 179.4(7) . . . . ? C1 C2 C3 C4 0.2(12) . . . . ? C2 C3 C4 C5 0.4(13) . . . . ? C3 C4 C5 N1 -1.7(13) . . . . ? C1 N1 C5 C4 2.4(11) . . . . ? Pt1 N1 C5 C4 -177.7(6) . . . . ? N1 Pt1 N2 C6 3.1(5) . . . . ? N3 Pt1 N2 C6 -177.6(6) . . . . ? N4 Pt1 N2 C6 -52(9) 2_666 . . . ? N1 Pt1 N2 C10 179.4(6) . . . . ? N3 Pt1 N2 C10 -1.4(6) . . . . ? N4 Pt1 N2 C10 124(9) 2_666 . . . ? C10 N2 C6 C7 0.6(11) . . . . ? Pt1 N2 C6 C7 176.6(5) . . . . ? C10 N2 C6 C1 179.7(6) . . . . ? Pt1 N2 C6 C1 -4.3(8) . . . . ? C2 C1 C6 N2 -175.7(7) . . . . ? N1 C1 C6 N2 3.2(9) . . . . ? C2 C1 C6 C7 3.2(12) . . . . ? N1 C1 C6 C7 -177.9(7) . . . . ? N2 C6 C7 C8 -1.3(10) . . . . ? C1 C6 C7 C8 179.8(7) . . . . ? C6 C7 C8 C9 2.8(11) . . . . ? C6 C7 C8 C16 -177.5(7) . . . . ? C7 C8 C9 C10 -3.5(11) . . . . ? C16 C8 C9 C10 176.8(7) . . . . ? C6 N2 C10 C9 -1.4(11) . . . . ? Pt1 N2 C10 C9 -177.4(5) . . . . ? C6 N2 C10 C11 177.7(7) . . . . ? Pt1 N2 C10 C11 1.8(8) . . . . ? C8 C9 C10 N2 2.7(11) . . . . ? C8 C9 C10 C11 -176.2(7) . . . . ? N2 Pt1 N3 C15 -179.0(11) . . . . ? N1 Pt1 N3 C15 -176.6(10) . . . . ? N4 Pt1 N3 C15 2.4(11) 2_666 . . . ? N2 Pt1 N3 C11 0.6(6) . . . . ? N1 Pt1 N3 C11 3.0(14) . . . . ? N4 Pt1 N3 C11 -178.0(6) 2_666 . . . ? C15 N3 C11 C12 2.8(15) . . . . ? Pt1 N3 C11 C12 -176.9(8) . . . . ? C15 N3 C11 C10 179.8(10) . . . . ? Pt1 N3 C11 C10 0.1(9) . . . . ? N2 C10 C11 C12 175.7(9) . . . . ? C9 C10 C11 C12 -5.3(14) . . . . ? N2 C10 C11 N3 -1.2(10) . . . . ? C9 C10 C11 N3 177.9(8) . . . . ? N3 C11 C12 C13 -4.1(17) . . . . ? C10 C11 C12 C13 179.3(11) . . . . ? C11 C12 C13 C14 4(2) . . . . ? C12 C13 C14 C15 -2(3) . . . . ? C11 N3 C15 C14 -1(2) . . . . ? Pt1 N3 C15 C14 178.6(12) . . . . ? C13 C14 C15 N3 1(3) . . . . ? C7 C8 C16 C21 -143.3(8) . . . . ? C9 C8 C16 C21 36.4(12) . . . . ? C7 C8 C16 C17 36.6(11) . . . . ? C9 C8 C16 C17 -143.7(8) . . . . ? C21 C16 C17 C18 -0.1(13) . . . . ? C8 C16 C17 C18 -180.0(8) . . . . ? C16 C17 C18 C19 2.7(13) . . . . ? C16 C17 C18 C22 -179.0(8) . . . . ? C17 C18 C19 C20 -2.3(14) . . . . ? C22 C18 C19 C20 179.5(9) . . . . ? C18 C19 C20 C21 -0.9(16) . . . . ? C17 C16 C21 C20 -3.1(13) . . . . ? C8 C16 C21 C20 176.8(8) . . . . ? C19 C20 C21 C16 3.6(15) . . . . ? C17 C18 C22 C23 41.2(12) . . . . ? C19 C18 C22 C23 -140.6(9) . . . . ? C17 C18 C22 C27 -138.5(9) . . . . ? C19 C18 C22 C27 39.7(13) . . . . ? C27 C22 C23 C24 1.6(13) . . . . ? C18 C22 C23 C24 -178.1(8) . . . . ? C22 C23 C24 C25 -1.1(13) . . . . ? C22 C23 C24 C28 179.0(8) . . . . ? C23 C24 C25 C26 0.0(14) . . . . ? C28 C24 C25 C26 -180.0(9) . . . . ? C24 C25 C26 C27 0.4(16) . . . . ? C25 C26 C27 C22 0.1(16) . . . . ? C23 C22 C27 C26 -1.2(14) . . . . ? C18 C22 C27 C26 178.5(9) . . . . ? C25 C24 C28 C29 139.0(9) . . . . ? C23 C24 C28 C29 -41.0(13) . . . . ? C25 C24 C28 C32 -39.1(13) . . . . ? C23 C24 C28 C32 140.8(9) . . . . ? C32 C28 C29 N4 1.2(14) . . . . ? C24 C28 C29 N4 -177.0(8) . . . . ? C28 C29 N4 C30 1.2(14) . . . . ? C28 C29 N4 Pt1 -178.8(7) . . . 2_666 ? C29 N4 C30 C31 -3.5(14) . . . . ? Pt1 N4 C30 C31 176.5(8) 2_666 . . . ? N4 C30 C31 C32 3.4(16) . . . . ? C30 C31 C32 C28 -0.8(15) . . . . ? C29 C28 C32 C31 -1.4(14) . . . . ? C24 C28 C32 C31 176.8(9) . . . . ? O1 C33 C34 O2 0.1(4) . . . . ? C38 C33 C34 O2 -180.0(3) . . . . ? O1 C33 C34 C35 180.0(3) . . . . ? C38 C33 C34 C35 -0.1(4) . . . . ? O2 C34 C35 C36 179.9(3) . . . . ? C33 C34 C35 C36 0.0(5) . . . . ? C34 C35 C36 C37 0.1(6) . . . . ? C35 C36 C37 C38 -0.1(6) . . . . ? O1 C33 C38 C37 -180.0(3) . . . . ? C34 C33 C38 C37 0.1(4) . . . . ? C36 C37 C38 C33 0.0(5) . . . . ? C52 C47 C48 C49 0.0(3) . . . . ? C47 C48 C49 C50 0.1(3) . . . . ? C48 C49 C50 C51 -0.2(7) . . . . ? C49 C50 C51 C52 0.2(9) . . . . ? C50 C51 C52 C47 -0.1(9) . . . . ? C48 C47 C52 C51 0.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 4.074 _refine_diff_density_min -1.752 _refine_diff_density_rms 0.222 # Attachment '1-meta-BF4.cif' data_1-meta-BF4 _database_code_depnum_ccdc_archive 'CCDC 723818' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (C32H22N4)2Pt2(BF4)4(C6H6O2)(Me2SO)5(C6H6)(H2O)3.5 _chemical_melting_point ? _chemical_formula_moiety C86H93B4F16N8O10.50Pt2S5 _chemical_formula_sum 'C86 H93 B4 F16 N8 O10.50 Pt2 S5' _chemical_formula_weight 2304.40 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 10.396(2) _cell_length_b 17.035(5) _cell_length_c 18.221(6) _cell_angle_alpha 115.643(12) _cell_angle_beta 92.584(12) _cell_angle_gamma 100.460(9) _cell_volume 2832.6(14) _cell_formula_units_Z 1 _cell_measurement_temperature 120 _cell_measurement_reflns_used 26939 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 27.00 _exptl_crystal_description prismatic _exptl_crystal_colour orange _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.351 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1149 _exptl_absorpt_coefficient_mu 2.636 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3524 _exptl_absorpt_correction_T_max 0.8795 _exptl_absorpt_process_details 'Rapid AUTO (Rigaku Corp.)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-AXIS Rapid' _diffrn_measurement_method IP _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 26939 _diffrn_reflns_av_R_equivalents 0.0709 _diffrn_reflns_av_sigmaI/netI 0.0969 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 27.00 _reflns_number_total 12293 _reflns_number_gt 10356 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid AUTO (Rigaku Corp.)' _computing_cell_refinement 'Rapid AUTO (Rigaku Corp.)' _computing_data_reduction 'Rapid AUTO (Rigaku Corp.)' _computing_structure_solution 'DIRDIF99 (Beurskens et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP-3 _computing_publication_material ORTEP-3 _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^)+(0.1561P)^2^+7.0196P] 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 12293 _refine_ls_number_parameters 641 _refine_ls_number_restraints 272 _refine_ls_R_factor_all 0.0921 _refine_ls_R_factor_gt 0.0820 _refine_ls_wR_factor_ref 0.2353 _refine_ls_wR_factor_gt 0.2210 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.86332(3) 0.566892(16) 0.405755(18) 0.04206(14) Uani 1 1 d . . . N1 N 0.8490(6) 0.6234(4) 0.5264(5) 0.0417(14) Uani 1 1 d . . . C1 C 0.8319(7) 0.5635(5) 0.5588(5) 0.0412(16) Uani 1 1 d . . . C2 C 0.8257(7) 0.5904(5) 0.6401(5) 0.0455(17) Uani 1 1 d . . . H1 H 0.8134 0.5480 0.6613 0.055 Uiso 1 1 calc R . . C3 C 0.8376(8) 0.6815(6) 0.6926(6) 0.0491(18) Uani 1 1 d . . . H2 H 0.8335 0.7014 0.7496 0.059 Uiso 1 1 calc R . . C4 C 0.8551(9) 0.7409(6) 0.6604(6) 0.051(2) Uani 1 1 d . . . H3 H 0.8648 0.8028 0.6951 0.062 Uiso 1 1 calc R . . C5 C 0.8587(7) 0.7106(5) 0.5772(6) 0.0446(17) Uani 1 1 d . . . H4 H 0.8684 0.7522 0.5551 0.054 Uiso 1 1 calc R . . N2 N 0.8416(6) 0.4618(4) 0.4234(4) 0.0379(13) Uani 1 1 d . . . C6 C 0.8231(7) 0.4698(5) 0.4977(5) 0.0380(15) Uani 1 1 d . . . C7 C 0.7996(7) 0.3958(5) 0.5116(5) 0.0396(15) Uani 1 1 d . . . H5 H 0.7871 0.4013 0.5648 0.048 Uiso 1 1 calc R . . C8 C 0.7943(7) 0.3107(5) 0.4448(5) 0.0416(17) Uani 1 1 d . . . C9 C 0.8155(7) 0.3053(5) 0.3694(5) 0.0406(16) Uani 1 1 d . . . H6 H 0.8150 0.2493 0.3245 0.049 Uiso 1 1 calc R . . C10 C 0.8376(7) 0.3822(5) 0.3592(5) 0.0437(17) Uani 1 1 d . . . N3 N 0.8714(8) 0.4761(5) 0.2908(5) 0.0507(16) Uani 1 1 d . . . C11 C 0.8573(9) 0.3909(6) 0.2824(5) 0.0484(18) Uani 1 1 d . . . C12 C 0.8623(10) 0.3214(6) 0.2084(6) 0.058(2) Uani 1 1 d . . . H7 H 0.8535 0.2629 0.2038 0.069 Uiso 1 1 calc R . . C13 C 0.8801(15) 0.3363(8) 0.1412(7) 0.082(4) Uani 1 1 d . . . H8 H 0.8855 0.2891 0.0894 0.098 Uiso 1 1 calc R . . C14 C 0.8900(17) 0.4225(9) 0.1515(8) 0.087(4) Uani 1 1 d . . . H9 H 0.8984 0.4346 0.1055 0.105 Uiso 1 1 calc R . . C15 C 0.8879(12) 0.4887(7) 0.2247(7) 0.067(3) Uani 1 1 d . . . H10 H 0.8988 0.5475 0.2300 0.081 Uiso 1 1 calc R . . C16 C 0.7636(7) 0.2307(5) 0.4594(6) 0.0450(17) Uani 1 1 d . . . C17 C 0.6733(7) 0.2252(5) 0.5108(5) 0.0405(15) Uani 1 1 d . . . H11 H 0.6319 0.2735 0.5377 0.049 Uiso 1 1 calc R . . C18 C 0.6416(8) 0.1497(5) 0.5242(6) 0.0468(18) Uani 1 1 d . . . C19 C 0.7089(9) 0.0807(6) 0.4864(6) 0.051(2) Uani 1 1 d . . . H12 H 0.6910 0.0296 0.4962 0.061 Uiso 1 1 calc R . . C20 C 0.7989(8) 0.0863(5) 0.4361(6) 0.056(2) Uani 1 1 d . . . H13 H 0.8440 0.0394 0.4120 0.068 Uiso 1 1 calc R . . C21 C 0.8268(7) 0.1598(5) 0.4188(6) 0.0464(18) Uani 1 1 d . . . H14 H 0.8862 0.1618 0.3812 0.056 Uiso 1 1 calc R . . C22 C 0.5394(8) 0.1448(5) 0.5776(6) 0.0476(18) Uani 1 1 d . . . C23 C 0.4281(8) 0.1768(5) 0.5741(5) 0.0441(17) Uani 1 1 d . . . H15 H 0.4151 0.2002 0.5362 0.053 Uiso 1 1 calc R . . C24 C 0.3347(8) 0.1751(5) 0.6257(5) 0.0447(17) Uani 1 1 d . . . C25 C 0.3532(9) 0.1403(6) 0.6807(6) 0.053(2) Uani 1 1 d . . . H16 H 0.2893 0.1384 0.7160 0.064 Uiso 1 1 calc R . . C26 C 0.4665(10) 0.1083(7) 0.6837(7) 0.062(2) Uani 1 1 d . . . H17 H 0.4811 0.0856 0.7219 0.075 Uiso 1 1 calc R . . C27 C 0.5577(9) 0.1094(6) 0.6310(6) 0.057(2) Uani 1 1 d . . . H18 H 0.6333 0.0856 0.6319 0.069 Uiso 1 1 calc R . . C28 C 0.2148(8) 0.2100(5) 0.6233(5) 0.0446(17) Uani 1 1 d . . . C29 C 0.2214(8) 0.2861(5) 0.6116(5) 0.0455(17) Uani 1 1 d . . . H19 H 0.3034 0.3134 0.6028 0.055 Uiso 1 1 calc R . . N4 N 0.1184(7) 0.3224(4) 0.6122(5) 0.0440(15) Uani 1 1 d . . . C30 C 0.0006(8) 0.2851(6) 0.6251(5) 0.0475(18) Uani 1 1 d . . . H20 H -0.0721 0.3126 0.6285 0.057 Uiso 1 1 calc R . . C31 C -0.0145(9) 0.2074(6) 0.6334(6) 0.0501(19) Uani 1 1 d . . . H21 H -0.0988 0.1800 0.6395 0.060 Uiso 1 1 calc R . . C32 C 0.0913(9) 0.1695(5) 0.6329(6) 0.0499(19) Uani 1 1 d . . . H22 H 0.0808 0.1162 0.6390 0.060 Uiso 1 1 calc R . . C33 C 0.4805(9) 0.4389(10) 0.5217(10) 0.064(5) Uani 0.50 1 d PDU A -1 C34 C 0.4974(12) 0.4728(10) 0.4673(12) 0.076(5) Uani 0.50 1 d PDU A -1 H23 H 0.4994 0.4345 0.4111 0.092 Uiso 0.50 1 calc PR A -1 C35 C 0.5116(12) 0.5619(10) 0.4933(14) 0.104(10) Uani 0.50 1 d PDU A -1 C36 C 0.5085(12) 0.6162(11) 0.5733(12) 0.097(6) Uani 0.50 1 d PDU A -1 H24 H 0.5179 0.6785 0.5913 0.117 Uiso 0.50 1 calc PR A -1 C37 C 0.4920(13) 0.5822(12) 0.6276(12) 0.094(6) Uani 0.50 1 d PDU A -1 H25 H 0.4906 0.6206 0.6838 0.113 Uiso 0.50 1 calc PR A -1 C38 C 0.4775(11) 0.4934(11) 0.6019(10) 0.090(6) Uani 0.50 1 d PDU A -1 H26 H 0.4651 0.4693 0.6400 0.108 Uiso 0.50 1 calc PR A -1 O1 O 0.4655(13) 0.3476(10) 0.4963(11) 0.079(4) Uani 0.50 1 d PDU A -1 H27 H 0.4715 0.3220 0.4459 0.118 Uiso 0.50 1 calc PR A -1 O2 O 0.5292(19) 0.5986(14) 0.4380(16) 0.128(7) Uani 0.50 1 d PDU A -1 H28 H 0.5123 0.5573 0.3896 0.192 Uiso 0.50 1 calc PR A -1 B1 B 0.1272(17) 0.0195(13) 0.3320(13) 0.070(6) Uiso 0.547(16) 1 d PD B 1 F1 F 0.1797(16) -0.0410(10) 0.3427(10) 0.095(5) Uiso 0.547(16) 1 d PD B 1 F2 F -0.0053(14) -0.0103(11) 0.3126(9) 0.088(4) Uiso 0.547(16) 1 d PD B 1 F3 F 0.137(3) 0.0990(17) 0.3984(15) 0.171(10) Uiso 0.547(16) 1 d PD B 1 F4 F 0.165(2) 0.0393(15) 0.2711(13) 0.141(8) Uiso 0.547(16) 1 d PD B 1 B2 B 0.1544(18) 0.0338(12) 0.3595(12) 0.052(5) Uiso 0.453(16) 1 d PD B 2 F5 F 0.122(3) 0.0160(17) 0.4226(14) 0.124(8) Uiso 0.453(16) 1 d PD B 2 F6 F 0.045(2) 0.0487(18) 0.3304(14) 0.113(7) Uiso 0.453(16) 1 d PD B 2 F7 F 0.237(2) 0.1157(12) 0.3935(12) 0.101(6) Uiso 0.453(16) 1 d PD B 2 F8 F 0.207(3) -0.0288(17) 0.3017(16) 0.140(9) Uiso 0.453(16) 1 d PD B 2 B3 B 0.8234(17) 0.7805(10) 0.9433(8) 0.119(5) Uani 1 1 d DU . . F9 F 0.783(2) 0.8398(15) 0.9318(17) 0.337(13) Uani 1 1 d DU . . F10 F 0.9447(16) 0.8052(12) 0.9635(15) 0.314(13) Uani 1 1 d DU . . F11 F 0.793(2) 0.7096(12) 0.8813(9) 0.334(13) Uani 1 1 d DU . . F12 F 0.767(2) 0.7739(15) 0.9993(9) 0.281(10) Uani 1 1 d DU . . S1 S 0.8233(5) 0.0435(2) 0.1420(2) 0.1038(14) Uani 1 1 d D . . C39 C 0.778(2) -0.0370(8) 0.1747(10) 0.110(6) Uani 1 1 d D . . H29 H 0.6863 -0.0401 0.1857 0.165 Uiso 1 1 calc R . . H30 H 0.8359 -0.0217 0.2252 0.165 Uiso 1 1 calc R . . H31 H 0.7861 -0.0950 0.1320 0.165 Uiso 1 1 calc R . . C40 C 0.9810(15) 0.0309(11) 0.1299(13) 0.133(7) Uani 1 1 d D . . H32 H 1.0255 0.0729 0.1105 0.199 Uiso 1 1 calc R . . H33 H 0.9795 -0.0304 0.0894 0.199 Uiso 1 1 calc R . . H34 H 1.0287 0.0431 0.1826 0.199 Uiso 1 1 calc R . . O3 O 0.8393(15) 0.1332(6) 0.2157(7) 0.129(5) Uani 1 1 d D . . S2 S 0.6983(13) 0.4194(8) 0.7447(7) 0.135(4) Uiso 0.557(18) 1 d PD C 1 C41 C 0.723(4) 0.336(2) 0.772(2) 0.141(14) Uiso 0.557(18) 1 d PD C 1 H35 H 0.6952 0.2775 0.7238 0.211 Uiso 0.557(18) 1 calc PR C 1 H36 H 0.6716 0.3374 0.8158 0.211 Uiso 0.557(18) 1 calc PR C 1 H37 H 0.8173 0.3463 0.7910 0.211 Uiso 0.557(18) 1 calc PR C 1 C42 C 0.759(4) 0.499(2) 0.8460(14) 0.171(18) Uiso 0.557(18) 1 d PD C 1 H38 H 0.7568 0.5585 0.8518 0.256 Uiso 0.557(18) 1 calc PR C 1 H39 H 0.8495 0.4963 0.8597 0.256 Uiso 0.557(18) 1 calc PR C 1 H40 H 0.7031 0.4860 0.8833 0.256 Uiso 0.557(18) 1 calc PR C 1 O4 O 0.8255(19) 0.4342(13) 0.7067(12) 0.062(5) Uiso 0.443(18) 1 d PD C 1 S3 S 0.7681(11) 0.4314(6) 0.7773(6) 0.092(4) Uiso 0.443(18) 1 d PD C 2 C43 C 0.626(3) 0.354(2) 0.767(2) 0.132(15) Uiso 0.443(18) 1 d PD C 2 H41 H 0.6457 0.2949 0.7460 0.198 Uiso 0.443(18) 1 calc PR C 2 H42 H 0.5582 0.3541 0.7275 0.198 Uiso 0.443(18) 1 calc PR C 2 H43 H 0.5951 0.3705 0.8200 0.198 Uiso 0.443(18) 1 calc PR C 2 C44 C 0.694(4) 0.520(2) 0.817(3) 0.146(18) Uiso 0.443(18) 1 d PD C 2 H44 H 0.7577 0.5746 0.8266 0.220 Uiso 0.443(18) 1 calc PR C 2 H45 H 0.6644 0.5254 0.8687 0.220 Uiso 0.443(18) 1 calc PR C 2 H46 H 0.6183 0.5102 0.7776 0.220 Uiso 0.443(18) 1 calc PR C 2 O5 O 0.7847(17) 0.4188(10) 0.6899(8) 0.057(4) Uiso 0.557(18) 1 d PD C 2 S4 S 0.4187(6) 0.1652(5) 0.2781(6) 0.101(2) Uani 0.50 1 d PDU D 1 C45 C 0.5113(14) 0.1324(10) 0.1982(9) 0.049(3) Uani 0.50 1 d PDU D 1 H47 H 0.4974 0.1624 0.1641 0.074 Uiso 0.50 1 calc PR D 1 H48 H 0.4841 0.0675 0.1646 0.074 Uiso 0.50 1 calc PR D 1 H49 H 0.6051 0.1486 0.2204 0.074 Uiso 0.50 1 calc PR D 1 C46 C 0.483(2) 0.0957(14) 0.3087(14) 0.082(5) Uani 0.50 1 d PDU D 1 H50 H 0.4475 0.0978 0.3583 0.124 Uiso 0.50 1 calc PR D 1 H51 H 0.5796 0.1156 0.3206 0.124 Uiso 0.50 1 calc PR D 1 H52 H 0.4590 0.0344 0.2647 0.124 Uiso 0.50 1 calc PR D 1 O6 O 0.4964(17) 0.2567(10) 0.3427(12) 0.110(7) Uani 0.50 1 d PD D 1 C47 C 0.543(2) 0.1593(18) 0.9788(15) 0.113(11) Uiso 0.50 1 d PD . . H53 H 0.4671 0.1719 1.0051 0.136 Uiso 0.50 1 calc PR . . C48 C 0.574(3) 0.1876(17) 0.9202(16) 0.112(10) Uiso 0.50 1 d PD . . H54 H 0.5192 0.2197 0.9064 0.135 Uiso 0.50 1 calc PR . . C49 C 0.682(3) 0.1702(19) 0.8819(16) 0.140(14) Uiso 0.50 1 d PD . . H55 H 0.7028 0.1899 0.8416 0.168 Uiso 0.50 1 calc PR . . C50 C 0.760(2) 0.1236(18) 0.9024(16) 0.112(10) Uiso 0.50 1 d PD . . H56 H 0.8361 0.1111 0.8758 0.135 Uiso 0.50 1 calc PR . . C51 C 0.731(3) 0.0954(18) 0.9602(18) 0.148(15) Uiso 0.50 1 d PD . . H57 H 0.7856 0.0633 0.9737 0.178 Uiso 0.50 1 calc PR . . C52 C 0.621(3) 0.1130(18) 0.9995(16) 0.123(12) Uiso 0.50 1 d PD . . H58 H 0.6005 0.0935 1.0400 0.148 Uiso 0.50 1 calc PR . . O7 O 0.460(2) 0.4257(14) 0.2210(13) 0.097(5) Uiso 0.50 1 d P E 1 O8 O 0.502(10) 0.385(7) 0.106(6) 0.23(4) Uiso 0.25 1 d P F 2 O9 O 0.983(3) 0.641(2) 0.071(2) 0.098(8) Uiso 0.33 1 d P G 1 O10 O 0.960(6) 0.763(4) 0.148(3) 0.172(19) Uiso 0.33 1 d P H 2 O11 O 0.882(4) 0.653(2) 0.098(2) 0.112(10) Uiso 0.33 1 d P I 3 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 0.03711(19) 0.03272(19) 0.0631(2) 0.02567(15) 0.01135(13) 0.01197(13) N1 0.027(3) 0.031(3) 0.069(4) 0.025(3) 0.007(3) 0.005(2) C1 0.034(3) 0.028(3) 0.067(5) 0.023(3) 0.012(3) 0.013(3) C2 0.032(3) 0.044(4) 0.070(5) 0.031(4) 0.010(3) 0.014(3) C3 0.045(4) 0.042(4) 0.063(5) 0.023(4) 0.015(4) 0.016(4) C4 0.043(4) 0.032(4) 0.074(6) 0.018(4) 0.010(4) 0.011(3) C5 0.036(3) 0.032(3) 0.073(5) 0.026(3) 0.011(3) 0.017(3) N2 0.027(3) 0.031(3) 0.061(4) 0.023(3) 0.006(2) 0.010(2) C6 0.027(3) 0.029(3) 0.059(4) 0.019(3) 0.006(3) 0.009(3) C7 0.028(3) 0.034(3) 0.066(5) 0.027(3) 0.014(3) 0.016(3) C8 0.027(3) 0.031(3) 0.070(5) 0.024(3) 0.009(3) 0.012(3) C9 0.033(3) 0.029(3) 0.061(4) 0.022(3) 0.007(3) 0.009(3) C10 0.034(3) 0.032(3) 0.061(5) 0.017(3) 0.008(3) 0.008(3) N3 0.055(4) 0.038(3) 0.067(4) 0.028(3) 0.010(3) 0.014(3) C11 0.050(4) 0.042(4) 0.059(5) 0.026(4) 0.011(4) 0.015(4) C12 0.069(6) 0.041(4) 0.066(5) 0.023(4) 0.013(4) 0.019(4) C13 0.132(11) 0.060(6) 0.064(6) 0.029(5) 0.025(6) 0.039(7) C14 0.136(12) 0.071(7) 0.069(7) 0.042(6) 0.033(7) 0.023(8) C15 0.092(8) 0.056(5) 0.068(6) 0.036(5) 0.026(5) 0.024(5) C16 0.030(3) 0.030(3) 0.074(5) 0.022(3) 0.006(3) 0.007(3) C17 0.037(3) 0.026(3) 0.060(4) 0.022(3) 0.001(3) 0.002(3) C18 0.040(4) 0.041(4) 0.069(5) 0.032(4) 0.006(3) 0.013(3) C19 0.040(4) 0.035(4) 0.084(6) 0.033(4) 0.007(4) 0.012(3) C20 0.038(4) 0.034(4) 0.092(7) 0.021(4) 0.011(4) 0.013(3) C21 0.035(3) 0.034(3) 0.079(5) 0.031(4) 0.013(3) 0.011(3) C22 0.044(4) 0.037(4) 0.066(5) 0.027(4) 0.000(3) 0.009(3) C23 0.047(4) 0.031(3) 0.064(5) 0.029(3) 0.011(3) 0.011(3) C24 0.047(4) 0.034(4) 0.059(5) 0.027(3) 0.012(3) 0.008(3) C25 0.051(4) 0.041(4) 0.076(6) 0.036(4) 0.014(4) 0.006(4) C26 0.064(6) 0.061(5) 0.092(7) 0.059(5) 0.016(5) 0.021(5) C27 0.052(5) 0.054(5) 0.077(6) 0.039(5) 0.007(4) 0.016(4) C28 0.050(4) 0.037(4) 0.055(4) 0.025(3) 0.012(3) 0.017(3) C29 0.041(4) 0.034(3) 0.068(5) 0.027(3) 0.017(3) 0.011(3) N4 0.037(3) 0.035(3) 0.066(4) 0.028(3) 0.009(3) 0.010(3) C30 0.040(4) 0.045(4) 0.064(5) 0.028(4) 0.015(3) 0.014(4) C31 0.048(4) 0.052(5) 0.060(5) 0.032(4) 0.018(4) 0.013(4) C32 0.056(5) 0.034(4) 0.065(5) 0.027(4) 0.013(4) 0.009(4) C33 0.009(7) 0.054(8) 0.125(13) 0.039(7) -0.006(9) 0.005(9) C34 0.036(8) 0.055(9) 0.135(15) 0.045(8) -0.017(12) 0.002(10) C35 0.10(3) 0.052(11) 0.157(17) 0.046(11) 0.00(2) 0.01(2) C36 0.032(8) 0.068(12) 0.165(16) 0.028(9) -0.015(12) 0.020(10) C37 0.028(8) 0.077(10) 0.129(15) 0.008(10) -0.021(10) 0.006(10) C38 0.030(8) 0.078(10) 0.129(13) 0.022(9) 0.000(11) -0.002(10) O1 0.061(9) 0.057(7) 0.123(13) 0.044(7) 0.011(9) 0.017(8) O2 0.101(16) 0.101(16) 0.22(2) 0.102(16) 0.012(18) 0.024(14) B3 0.143(12) 0.118(13) 0.080(10) 0.024(7) 0.027(9) 0.045(12) F9 0.33(3) 0.261(17) 0.48(4) 0.24(2) -0.08(3) 0.05(2) F10 0.147(10) 0.189(16) 0.55(4) 0.105(18) 0.071(13) 0.064(11) F11 0.49(3) 0.212(15) 0.144(12) -0.041(11) 0.096(17) 0.011(19) F12 0.32(2) 0.40(3) 0.147(11) 0.133(15) 0.112(15) 0.10(2) S1 0.172(4) 0.0594(17) 0.095(2) 0.0349(16) 0.060(3) 0.050(2) C39 0.165(17) 0.061(7) 0.107(11) 0.035(7) 0.049(11) 0.030(9) C40 0.106(12) 0.079(10) 0.157(17) 0.007(10) 0.036(11) 0.004(9) O3 0.213(14) 0.057(5) 0.120(8) 0.025(5) 0.091(9) 0.057(7) S4 0.057(3) 0.077(4) 0.152(7) 0.033(4) 0.002(4) 0.026(3) C45 0.030(5) 0.030(6) 0.062(6) -0.004(5) -0.007(5) 0.013(5) C46 0.069(9) 0.077(9) 0.086(9) 0.022(7) -0.007(7) 0.023(7) O6 0.069(10) 0.084(12) 0.142(18) 0.017(12) 0.029(11) 0.025(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 N2 1.929(6) . ? Pt1 N1 2.008(7) . ? Pt1 N3 2.012(8) . ? Pt1 N4 2.027(7) 2_666 ? N1 C5 1.348(10) . ? N1 C1 1.374(10) . ? C1 C2 1.356(12) . ? C1 C6 1.482(9) . ? C2 C3 1.404(11) . ? C2 H1 0.9500 . ? C3 C4 1.362(13) . ? C3 H2 0.9500 . ? C4 C5 1.379(13) . ? C4 H3 0.9500 . ? C5 H4 0.9500 . ? N2 C6 1.326(11) . ? N2 C10 1.346(10) . ? C6 C7 1.373(10) . ? C7 C8 1.422(11) . ? C7 H5 0.9500 . ? C8 C9 1.367(12) . ? C8 C16 1.481(11) . ? C9 C10 1.382(11) . ? C9 H6 0.9500 . ? C10 C11 1.490(12) . ? N3 C15 1.323(13) . ? N3 C11 1.371(11) . ? C11 C12 1.366(12) . ? C12 C13 1.369(15) . ? C12 H7 0.9500 . ? C13 C14 1.382(16) . ? C13 H8 0.9500 . ? C14 C15 1.327(16) . ? C14 H9 0.9500 . ? C15 H10 0.9500 . ? C16 C17 1.375(11) . ? C16 C21 1.413(10) . ? C17 C18 1.394(11) . ? C17 H11 0.9500 . ? C18 C19 1.409(12) . ? C18 C22 1.489(12) . ? C19 C20 1.359(14) . ? C19 H12 0.9500 . ? C20 C21 1.402(12) . ? C20 H13 0.9500 . ? C21 H14 0.9500 . ? C22 C27 1.371(12) . ? C22 C23 1.376(12) . ? C23 C24 1.387(11) . ? C23 H15 0.9500 . ? C24 C25 1.390(12) . ? C24 C28 1.482(11) . ? C25 C26 1.393(13) . ? C25 H16 0.9500 . ? C26 C27 1.383(14) . ? C26 H17 0.9500 . ? C27 H18 0.9500 . ? C28 C29 1.392(11) . ? C28 C32 1.400(12) . ? C29 N4 1.328(10) . ? C29 H19 0.9500 . ? N4 C30 1.353(10) . ? N4 Pt1 2.027(7) 2_666 ? C30 C31 1.377(12) . ? C30 H20 0.9500 . ? C31 C32 1.372(13) . ? C31 H21 0.9500 . ? C32 H22 0.9500 . ? C33 C34 1.350(15) . ? C33 C38 1.356(15) . ? C33 O1 1.391(18) . ? C34 C35 1.357(14) . ? C34 H23 0.9500 . ? C35 C36 1.352(16) . ? C35 O2 1.40(2) . ? C36 C37 1.349(15) . ? C36 H24 0.9500 . ? C37 C38 1.352(15) . ? C37 H25 0.9500 . ? C38 H26 0.9500 . ? O1 H27 0.8400 . ? O2 H28 0.8400 . ? B1 F1 1.329(14) . ? B1 F4 1.347(14) . ? B1 F3 1.351(15) . ? B1 F2 1.352(14) . ? B2 F6 1.347(15) . ? B2 F5 1.351(15) . ? B2 F7 1.355(15) . ? B2 F8 1.357(15) . ? B3 F11 1.218(14) . ? B3 F12 1.233(14) . ? B3 F10 1.238(14) . ? B3 F9 1.252(14) . ? S1 O3 1.509(8) . ? S1 C40 1.703(15) . ? S1 C39 1.719(13) . ? C39 H29 0.9800 . ? C39 H30 0.9800 . ? C39 H31 0.9800 . ? C40 H32 0.9800 . ? C40 H33 0.9800 . ? C40 H34 0.9800 . ? S2 O4 1.551(13) . ? S2 C42 1.75(2) . ? S2 C41 1.749(18) . ? C41 H35 0.9800 . ? C41 H36 0.9800 . ? C41 H37 0.9800 . ? C42 H38 0.9800 . ? C42 H39 0.9800 . ? C42 H40 0.9800 . ? S3 O5 1.534(12) . ? S3 C44 1.71(2) . ? S3 C43 1.725(18) . ? C43 H41 0.9800 . ? C43 H42 0.9800 . ? C43 H43 0.9800 . ? C44 H44 0.9800 . ? C44 H45 0.9800 . ? C44 H46 0.9800 . ? S4 O6 1.529(13) . ? S4 C45 1.726(14) . ? S4 C46 1.729(18) . ? C45 H47 0.9800 . ? C45 H48 0.9800 . ? C45 H49 0.9800 . ? C46 H50 0.9800 . ? C46 H51 0.9800 . ? C46 H52 0.9800 . ? C47 C52 1.374(17) . ? C47 C48 1.377(17) . ? C47 H53 0.9500 . ? C48 C49 1.358(17) . ? C48 H54 0.9500 . ? C49 C50 1.379(17) . ? C49 H55 0.9500 . ? C50 C51 1.360(17) . ? C50 H56 0.9500 . ? C51 C52 1.381(17) . ? C51 H57 0.9500 . ? C52 H58 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Pt1 N1 81.1(3) . . ? N2 Pt1 N3 81.0(3) . . ? N1 Pt1 N3 162.0(3) . . ? N2 Pt1 N4 178.6(2) . 2_666 ? N1 Pt1 N4 98.4(3) . 2_666 ? N3 Pt1 N4 99.6(3) . 2_666 ? C5 N1 C1 118.5(7) . . ? C5 N1 Pt1 128.1(6) . . ? C1 N1 Pt1 113.3(5) . . ? C2 C1 N1 121.4(7) . . ? C2 C1 C6 124.5(7) . . ? N1 C1 C6 114.0(7) . . ? C1 C2 C3 119.5(8) . . ? C1 C2 H1 120.3 . . ? C3 C2 H1 120.3 . . ? C4 C3 C2 119.0(8) . . ? C4 C3 H2 120.5 . . ? C2 C3 H2 120.5 . . ? C3 C4 C5 119.7(8) . . ? C3 C4 H3 120.2 . . ? C5 C4 H3 120.2 . . ? N1 C5 C4 121.8(8) . . ? N1 C5 H4 119.1 . . ? C4 C5 H4 119.1 . . ? C6 N2 C10 122.2(7) . . ? C6 N2 Pt1 118.6(5) . . ? C10 N2 Pt1 119.1(6) . . ? N2 C6 C7 120.3(7) . . ? N2 C6 C1 112.9(7) . . ? C7 C6 C1 126.8(7) . . ? C6 C7 C8 118.7(8) . . ? C6 C7 H5 120.6 . . ? C8 C7 H5 120.6 . . ? C9 C8 C7 119.2(7) . . ? C9 C8 C16 122.3(7) . . ? C7 C8 C16 118.5(8) . . ? C8 C9 C10 119.3(7) . . ? C8 C9 H6 120.3 . . ? C10 C9 H6 120.3 . . ? N2 C10 C9 120.2(8) . . ? N2 C10 C11 111.8(7) . . ? C9 C10 C11 128.1(7) . . ? C15 N3 C11 117.9(8) . . ? C15 N3 Pt1 128.5(6) . . ? C11 N3 Pt1 113.6(6) . . ? C12 C11 N3 121.0(8) . . ? C12 C11 C10 124.4(8) . . ? N3 C11 C10 114.6(7) . . ? C11 C12 C13 119.9(9) . . ? C11 C12 H7 120.0 . . ? C13 C12 H7 120.0 . . ? C12 C13 C14 117.4(10) . . ? C12 C13 H8 121.3 . . ? C14 C13 H8 121.3 . . ? C15 C14 C13 120.9(11) . . ? C15 C14 H9 119.5 . . ? C13 C14 H9 119.5 . . ? N3 C15 C14 122.8(10) . . ? N3 C15 H10 118.6 . . ? C14 C15 H10 118.6 . . ? C17 C16 C21 120.6(7) . . ? C17 C16 C8 120.3(7) . . ? C21 C16 C8 119.1(7) . . ? C16 C17 C18 121.0(7) . . ? C16 C17 H11 119.5 . . ? C18 C17 H11 119.5 . . ? C17 C18 C19 118.2(8) . . ? C17 C18 C22 119.4(7) . . ? C19 C18 C22 122.4(8) . . ? C20 C19 C18 120.8(8) . . ? C20 C19 H12 119.6 . . ? C18 C19 H12 119.6 . . ? C19 C20 C21 121.5(8) . . ? C19 C20 H13 119.2 . . ? C21 C20 H13 119.2 . . ? C20 C21 C16 117.7(8) . . ? C20 C21 H14 121.2 . . ? C16 C21 H14 121.2 . . ? C27 C22 C23 120.3(9) . . ? C27 C22 C18 119.6(8) . . ? C23 C22 C18 120.0(7) . . ? C22 C23 C24 120.2(8) . . ? C22 C23 H15 119.9 . . ? C24 C23 H15 119.9 . . ? C23 C24 C25 119.9(8) . . ? C23 C24 C28 120.9(7) . . ? C25 C24 C28 119.2(7) . . ? C24 C25 C26 119.2(8) . . ? C24 C25 H16 120.4 . . ? C26 C25 H16 120.4 . . ? C27 C26 C25 120.1(9) . . ? C27 C26 H17 119.9 . . ? C25 C26 H17 119.9 . . ? C22 C27 C26 120.2(9) . . ? C22 C27 H18 119.9 . . ? C26 C27 H18 119.9 . . ? C29 C28 C32 116.9(7) . . ? C29 C28 C24 120.6(7) . . ? C32 C28 C24 122.5(7) . . ? N4 C29 C28 123.1(7) . . ? N4 C29 H19 118.4 . . ? C28 C29 H19 118.4 . . ? C29 N4 C30 119.5(7) . . ? C29 N4 Pt1 120.5(5) . 2_666 ? C30 N4 Pt1 120.0(5) . 2_666 ? N4 C30 C31 120.4(8) . . ? N4 C30 H20 119.8 . . ? C31 C30 H20 119.8 . . ? C32 C31 C30 120.4(8) . . ? C32 C31 H21 119.8 . . ? C30 C31 H21 119.8 . . ? C31 C32 C28 119.4(8) . . ? C31 C32 H22 120.3 . . ? C28 C32 H22 120.3 . . ? C34 C33 C38 120.3(9) . . ? C34 C33 O1 120.5(11) . . ? C38 C33 O1 119.2(11) . . ? C33 C34 C35 119.6(10) . . ? C33 C34 H23 120.2 . . ? C35 C34 H23 120.2 . . ? C36 C35 C34 120.1(9) . . ? C36 C35 O2 119.3(11) . . ? C34 C35 O2 120.6(11) . . ? C37 C36 C35 120.2(10) . . ? C37 C36 H24 119.9 . . ? C35 C36 H24 119.9 . . ? C36 C37 C38 120.0(10) . . ? C36 C37 H25 120.0 . . ? C38 C37 H25 120.0 . . ? C37 C38 C33 119.8(10) . . ? C37 C38 H26 120.1 . . ? C33 C38 H26 120.1 . . ? C33 O1 H27 109.5 . . ? C35 O2 H28 109.5 . . ? F1 B1 F4 116.9(18) . . ? F1 B1 F3 117(2) . . ? F4 B1 F3 106(2) . . ? F1 B1 F2 109.4(16) . . ? F4 B1 F2 104.4(18) . . ? F3 B1 F2 101.4(19) . . ? F6 B2 F5 105.8(19) . . ? F6 B2 F7 102.6(19) . . ? F5 B2 F7 106(2) . . ? F6 B2 F8 114(2) . . ? F5 B2 F8 114(2) . . ? F7 B2 F8 112.2(19) . . ? F11 B3 F12 109.6(13) . . ? F11 B3 F10 111.5(13) . . ? F12 B3 F10 111.2(13) . . ? F11 B3 F9 110.1(13) . . ? F12 B3 F9 106.2(12) . . ? F10 B3 F9 108.2(13) . . ? O3 S1 C40 104.1(8) . . ? O3 S1 C39 107.4(7) . . ? C40 S1 C39 96.8(9) . . ? S1 C39 H29 109.5 . . ? S1 C39 H30 109.5 . . ? H29 C39 H30 109.5 . . ? S1 C39 H31 109.5 . . ? H29 C39 H31 109.5 . . ? H30 C39 H31 109.5 . . ? S1 C40 H32 109.5 . . ? S1 C40 H33 109.5 . . ? H32 C40 H33 109.5 . . ? S1 C40 H34 109.5 . . ? H32 C40 H34 109.5 . . ? H33 C40 H34 109.5 . . ? O4 S2 C42 97.4(14) . . ? O4 S2 C41 101.2(14) . . ? C42 S2 C41 88.9(14) . . ? S2 C41 H35 109.5 . . ? S2 C41 H36 109.5 . . ? H35 C41 H36 109.5 . . ? S2 C41 H37 109.5 . . ? H35 C41 H37 109.5 . . ? H36 C41 H37 109.5 . . ? S2 C42 H38 109.5 . . ? S2 C42 H39 109.5 . . ? H38 C42 H39 109.5 . . ? S2 C42 H40 109.5 . . ? H38 C42 H40 109.5 . . ? H39 C42 H40 109.5 . . ? O5 S3 C44 104.0(15) . . ? O5 S3 C43 105.4(14) . . ? C44 S3 C43 93.7(15) . . ? S3 C43 H41 109.5 . . ? S3 C43 H42 109.5 . . ? H41 C43 H42 109.5 . . ? S3 C43 H43 109.5 . . ? H41 C43 H43 109.5 . . ? H42 C43 H43 109.5 . . ? S3 C44 H44 109.5 . . ? S3 C44 H45 109.5 . . ? H44 C44 H45 109.5 . . ? S3 C44 H46 109.5 . . ? H44 C44 H46 109.5 . . ? H45 C44 H46 109.5 . . ? O6 S4 C45 106.1(9) . . ? O6 S4 C46 100.7(12) . . ? C45 S4 C46 86.6(10) . . ? S4 C45 H47 109.5 . . ? S4 C45 H48 109.5 . . ? H47 C45 H48 109.5 . . ? S4 C45 H49 109.5 . . ? H47 C45 H49 109.5 . . ? H48 C45 H49 109.5 . . ? S4 C46 H50 109.5 . . ? S4 C46 H51 109.5 . . ? H50 C46 H51 109.5 . . ? S4 C46 H52 109.5 . . ? H50 C46 H52 109.5 . . ? H51 C46 H52 109.5 . . ? C52 C47 C48 120.3(12) . . ? C52 C47 H53 119.9 . . ? C48 C47 H53 119.9 . . ? C49 C48 C47 120.7(12) . . ? C49 C48 H54 119.6 . . ? C47 C48 H54 119.6 . . ? C48 C49 C50 119.2(12) . . ? C48 C49 H55 120.4 . . ? C50 C49 H55 120.4 . . ? C51 C50 C49 120.5(12) . . ? C51 C50 H56 119.8 . . ? C49 C50 H56 119.8 . . ? C50 C51 C52 120.6(12) . . ? C50 C51 H57 119.7 . . ? C52 C51 H57 119.7 . . ? C47 C52 C51 118.7(12) . . ? C47 C52 H58 120.7 . . ? C51 C52 H58 120.7 . . ? 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 N2 Pt1 N1 C5 177.4(7) . . . . ? N3 Pt1 N1 C5 176.6(8) . . . . ? N4 Pt1 N1 C5 -3.9(7) 2_666 . . . ? N2 Pt1 N1 C1 -0.1(5) . . . . ? N3 Pt1 N1 C1 -0.9(11) . . . . ? N4 Pt1 N1 C1 178.6(5) 2_666 . . . ? C5 N1 C1 C2 -0.5(11) . . . . ? Pt1 N1 C1 C2 177.3(6) . . . . ? C5 N1 C1 C6 -179.7(6) . . . . ? Pt1 N1 C1 C6 -1.9(8) . . . . ? N1 C1 C2 C3 -0.3(11) . . . . ? C6 C1 C2 C3 178.8(7) . . . . ? C1 C2 C3 C4 0.0(12) . . . . ? C2 C3 C4 C5 1.0(13) . . . . ? C1 N1 C5 C4 1.5(11) . . . . ? Pt1 N1 C5 C4 -175.8(6) . . . . ? C3 C4 C5 N1 -1.8(12) . . . . ? N1 Pt1 N2 C6 2.5(5) . . . . ? N3 Pt1 N2 C6 -177.8(6) . . . . ? N4 Pt1 N2 C6 -63(10) 2_666 . . . ? N1 Pt1 N2 C10 178.5(6) . . . . ? N3 Pt1 N2 C10 -1.7(6) . . . . ? N4 Pt1 N2 C10 113(10) 2_666 . . . ? C10 N2 C6 C7 0.3(10) . . . . ? Pt1 N2 C6 C7 176.2(5) . . . . ? C10 N2 C6 C1 180.0(6) . . . . ? Pt1 N2 C6 C1 -4.1(8) . . . . ? C2 C1 C6 N2 -175.3(7) . . . . ? N1 C1 C6 N2 3.9(9) . . . . ? C2 C1 C6 C7 4.4(12) . . . . ? N1 C1 C6 C7 -176.5(7) . . . . ? N2 C6 C7 C8 -0.5(10) . . . . ? C1 C6 C7 C8 179.8(7) . . . . ? C6 C7 C8 C9 1.4(10) . . . . ? C6 C7 C8 C16 -177.6(6) . . . . ? C7 C8 C9 C10 -1.9(11) . . . . ? C16 C8 C9 C10 177.0(7) . . . . ? C6 N2 C10 C9 -0.8(11) . . . . ? Pt1 N2 C10 C9 -176.7(5) . . . . ? C6 N2 C10 C11 178.3(6) . . . . ? Pt1 N2 C10 C11 2.4(8) . . . . ? C8 C9 C10 N2 1.7(11) . . . . ? C8 C9 C10 C11 -177.3(7) . . . . ? N2 Pt1 N3 C15 -179.6(10) . . . . ? N1 Pt1 N3 C15 -178.8(9) . . . . ? N4 Pt1 N3 C15 1.7(10) 2_666 . . . ? N2 Pt1 N3 C11 0.5(6) . . . . ? N1 Pt1 N3 C11 1.3(13) . . . . ? N4 Pt1 N3 C11 -178.2(6) 2_666 . . . ? C15 N3 C11 C12 1.0(14) . . . . ? Pt1 N3 C11 C12 -179.1(7) . . . . ? C15 N3 C11 C10 -179.3(9) . . . . ? Pt1 N3 C11 C10 0.6(9) . . . . ? N2 C10 C11 C12 177.8(8) . . . . ? C9 C10 C11 C12 -3.2(14) . . . . ? N2 C10 C11 N3 -1.9(10) . . . . ? C9 C10 C11 N3 177.2(8) . . . . ? N3 C11 C12 C13 -0.8(16) . . . . ? C10 C11 C12 C13 179.6(10) . . . . ? C11 C12 C13 C14 -1(2) . . . . ? C12 C13 C14 C15 3(2) . . . . ? C11 N3 C15 C14 0.7(18) . . . . ? Pt1 N3 C15 C14 -179.2(11) . . . . ? C13 C14 C15 N3 -3(2) . . . . ? C9 C8 C16 C17 -141.7(8) . . . . ? C7 C8 C16 C17 37.3(11) . . . . ? C9 C8 C16 C21 37.4(11) . . . . ? C7 C8 C16 C21 -143.6(8) . . . . ? C21 C16 C17 C18 -0.1(12) . . . . ? C8 C16 C17 C18 178.9(7) . . . . ? C16 C17 C18 C19 2.7(12) . . . . ? C16 C17 C18 C22 -177.5(8) . . . . ? C17 C18 C19 C20 -2.2(14) . . . . ? C22 C18 C19 C20 178.1(9) . . . . ? C18 C19 C20 C21 -1.0(15) . . . . ? C19 C20 C21 C16 3.6(13) . . . . ? C17 C16 C21 C20 -3.0(12) . . . . ? C8 C16 C21 C20 177.9(8) . . . . ? C17 C18 C22 C27 -140.1(9) . . . . ? C19 C18 C22 C27 39.6(13) . . . . ? C17 C18 C22 C23 39.0(12) . . . . ? C19 C18 C22 C23 -141.3(9) . . . . ? C27 C22 C23 C24 1.2(13) . . . . ? C18 C22 C23 C24 -177.9(8) . . . . ? C22 C23 C24 C25 -0.4(12) . . . . ? C22 C23 C24 C28 179.4(8) . . . . ? C23 C24 C25 C26 0.5(13) . . . . ? C28 C24 C25 C26 -179.3(9) . . . . ? C24 C25 C26 C27 -1.4(15) . . . . ? C23 C22 C27 C26 -2.1(14) . . . . ? C18 C22 C27 C26 177.0(9) . . . . ? C25 C26 C27 C22 2.2(16) . . . . ? C23 C24 C28 C29 -38.0(12) . . . . ? C25 C24 C28 C29 141.9(9) . . . . ? C23 C24 C28 C32 142.4(9) . . . . ? C25 C24 C28 C32 -37.7(12) . . . . ? C32 C28 C29 N4 2.4(13) . . . . ? C24 C28 C29 N4 -177.2(8) . . . . ? C28 C29 N4 C30 0.4(13) . . . . ? C28 C29 N4 Pt1 -179.8(6) . . . 2_666 ? C29 N4 C30 C31 -3.3(13) . . . . ? Pt1 N4 C30 C31 176.8(7) 2_666 . . . ? N4 C30 C31 C32 3.4(14) . . . . ? C30 C31 C32 C28 -0.5(14) . . . . ? C29 C28 C32 C31 -2.3(13) . . . . ? C24 C28 C32 C31 177.3(8) . . . . ? C38 C33 C34 C35 0.1(3) . . . . ? O1 C33 C34 C35 179.9(3) . . . . ? C33 C34 C35 C36 -0.1(3) . . . . ? C33 C34 C35 O2 -179.9(3) . . . . ? C34 C35 C36 C37 0.4(7) . . . . ? O2 C35 C36 C37 -179.8(5) . . . . ? C35 C36 C37 C38 -0.6(9) . . . . ? C36 C37 C38 C33 0.5(9) . . . . ? C34 C33 C38 C37 -0.3(7) . . . . ? O1 C33 C38 C37 179.9(5) . . . . ? C52 C47 C48 C49 0.1(3) . . . . ? C47 C48 C49 C50 0.0(3) . . . . ? C48 C49 C50 C51 -0.1(7) . . . . ? C49 C50 C51 C52 0.0(9) . . . . ? C48 C47 C52 C51 -0.2(7) . . . . ? C50 C51 C52 C47 0.2(9) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.671 _refine_diff_density_min -1.896 _refine_diff_density_rms 0.213