Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Wang, Suning' ; D'Iorio, Marie ; 'Kozin, Igor' 'Liu, Qinde' 'Seward, Corey' 'Song, Datong' 'Tao, Ye' 'Thorne, Lisa' _publ_contact_author_name 'Prof Suning Wang' _publ_contact_author_address ; Chemistry Queen's University Department of Chemistry Kingston Ontario, K7L 3N6 Kingston Ontario CANADA ; _publ_contact_author_email 'WANGS@CHEM.QUEENSU.CA' _publ_section_title ; New Red-Orange Phosphorescent/Electroluminescent Cycloplatinated Complexes of 2,6-Bis(2'-indolyl)pyridine ; data_lt08 _database_code_CSD 180226 _audit_creation_method SHELXL-97 _chemical_name_systematic Pd(BIP)Py ; ? ; _chemical_name_common Pd(BIP)Py _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H18 N4 Pd' _chemical_formula_weight 492.84 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' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M I2/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 25.968(4) _cell_length_b 6.0223(9) _cell_length_c 27.835(4) _cell_angle_alpha 90.00 _cell_angle_beta 108.531(3) _cell_angle_gamma 90.00 _cell_volume 4127.3(11) _cell_formula_units_Z 8 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 50 _cell_measurement_theta_min 5 _cell_measurement_theta_max 20 _exptl_crystal_description block _exptl_crystal_colour red-orange _exptl_crystal_size_max .3 _exptl_crystal_size_mid .4 _exptl_crystal_size_min .6 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.586 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1984 _exptl_absorpt_coefficient_mu 0.920 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.780 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14491 _diffrn_reflns_av_R_equivalents 0.0817 _diffrn_reflns_av_sigmaI/netI 0.1533 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 28.33 _reflns_number_total 4927 _reflns_number_gt 2188 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ride _refine_ls_extinction_method none _refine_ls_extinction_coef none _refine_ls_number_reflns 4927 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1156 _refine_ls_R_factor_gt 0.0377 _refine_ls_wR_factor_ref 0.0594 _refine_ls_wR_factor_gt 0.0482 _refine_ls_goodness_of_fit_ref 0.714 _refine_ls_restrained_S_all 0.714 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.382728(13) 0.65099(5) 0.136643(11) 0.04247(10) Uani 1 1 d . . . N1 N 0.44808(13) 0.4521(5) 0.15219(11) 0.0449(9) Uani 1 1 d . . . N2 N 0.37021(14) 0.4688(5) 0.19040(10) 0.0442(9) Uani 1 1 d . . . N3 N 0.31462(12) 0.7982(5) 0.14038(11) 0.0435(9) Uani 1 1 d . . . N4 N 0.38960(13) 0.8136(5) 0.07464(11) 0.0410(8) Uani 1 1 d . . . C1 C 0.49512(17) 0.4210(6) 0.14084(14) 0.0441(11) Uani 1 1 d . . . C2 C 0.51517(18) 0.5349(7) 0.10641(16) 0.0612(13) Uani 1 1 d . . . H2 H 0.4958 0.6518 0.0871 0.073 Uiso 1 1 calc R . . C3 C 0.56392(19) 0.4693(8) 0.10196(18) 0.0732(14) Uani 1 1 d . . . H3 H 0.5775 0.5435 0.0793 0.088 Uiso 1 1 calc R . . C4 C 0.59417(18) 0.2929(7) 0.13065(18) 0.0684(14) Uani 1 1 d . . . H4 H 0.6272 0.2531 0.1267 0.082 Uiso 1 1 calc R . . C5 C 0.57536(18) 0.1806(7) 0.16400(16) 0.0603(12) Uani 1 1 d . . . H5 H 0.5953 0.0638 0.1828 0.072 Uiso 1 1 calc R . . C6 C 0.52540(17) 0.2426(6) 0.16984(15) 0.0462(11) Uani 1 1 d . . . C7 C 0.49482(17) 0.1646(7) 0.20016(13) 0.0513(11) Uani 1 1 d . . . H7 H 0.5040 0.0487 0.2234 0.062 Uiso 1 1 calc R . . C8 C 0.44912(18) 0.2923(6) 0.18872(14) 0.0466(11) Uani 1 1 d . . . C9 C 0.28153(16) 0.9757(7) 0.12231(14) 0.0439(10) Uani 1 1 d . . . C10 C 0.28479(16) 1.1371(7) 0.08661(14) 0.0523(11) Uani 1 1 d . . . H10 H 0.3120 1.1307 0.0715 0.063 Uiso 1 1 calc R . . C11 C 0.24702(18) 1.3030(7) 0.07487(16) 0.0629(13) Uani 1 1 d . . . H11 H 0.2487 1.4110 0.0515 0.075 Uiso 1 1 calc R . . C12 C 0.20581(18) 1.3137(7) 0.09729(16) 0.0631(13) Uani 1 1 d . . . H12 H 0.1808 1.4291 0.0887 0.076 Uiso 1 1 calc R . . C13 C 0.20175(16) 1.1575(8) 0.13158(15) 0.0548(11) Uani 1 1 d . . . H13 H 0.1741 1.1655 0.1460 0.066 Uiso 1 1 calc R . . C14 C 0.23993(17) 0.9854(7) 0.14456(14) 0.0432(10) Uani 1 1 d . . . C15 C 0.24856(16) 0.8057(6) 0.17861(14) 0.0468(11) Uani 1 1 d . . . H15 H 0.2276 0.7674 0.1989 0.056 Uiso 1 1 calc R . . C16 C 0.29400(17) 0.6989(6) 0.17577(14) 0.0423(11) Uani 1 1 d . . . C17 C 0.40387(18) 0.2958(6) 0.20828(14) 0.0464(11) Uani 1 1 d . . . C18 C 0.39182(17) 0.1517(7) 0.24222(13) 0.0530(11) Uani 1 1 d . . . H18 H 0.4143 0.0319 0.2558 0.064 Uiso 1 1 calc R . . C19 C 0.34564(19) 0.1912(7) 0.25523(15) 0.0572(13) Uani 1 1 d . . . H19 H 0.3371 0.0954 0.2778 0.069 Uiso 1 1 calc R . . C20 C 0.31162(17) 0.3684(7) 0.23585(13) 0.0518(11) Uani 1 1 d . . . H20 H 0.2810 0.3937 0.2456 0.062 Uiso 1 1 calc R . . C21 C 0.32405(17) 0.5074(7) 0.20160(14) 0.0432(11) Uani 1 1 d . . . C22 C 0.35857(19) 0.7510(7) 0.02961(18) 0.0687(14) Uani 1 1 d . . . H22 H 0.3338 0.6370 0.0274 0.082 Uiso 1 1 calc R . . C23 C 0.3612(2) 0.8467(9) -0.01450(16) 0.0939(18) Uani 1 1 d . . . H23 H 0.3380 0.8009 -0.0458 0.113 Uiso 1 1 calc R . . C24 C 0.3987(2) 1.0113(8) -0.01122(18) 0.0835(17) Uani 1 1 d . . . H24 H 0.4022 1.0750 -0.0405 0.100 Uiso 1 1 calc R . . C25 C 0.43037(19) 1.0795(7) 0.03465(18) 0.0703(15) Uani 1 1 d . . . H25 H 0.4556 1.1927 0.0378 0.084 Uiso 1 1 calc R . . C26 C 0.42445(18) 0.9766(7) 0.07715(15) 0.0598(13) Uani 1 1 d . . . H26 H 0.4460 1.0245 0.1089 0.072 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 Pd1 0.04489(19) 0.04161(18) 0.04198(17) 0.00413(19) 0.01533(14) -0.0004(2) N1 0.039(2) 0.049(2) 0.045(2) 0.0094(17) 0.0118(18) 0.0068(18) N2 0.053(2) 0.048(2) 0.0330(19) 0.0054(16) 0.0154(18) -0.003(2) N3 0.039(2) 0.045(2) 0.047(2) 0.0070(16) 0.0155(18) 0.0034(18) N4 0.048(2) 0.041(2) 0.0319(18) -0.0032(16) 0.0101(17) -0.0006(19) C1 0.039(3) 0.042(3) 0.047(3) 0.002(2) 0.006(2) 0.000(2) C2 0.047(3) 0.057(3) 0.080(3) 0.016(3) 0.021(3) 0.006(3) C3 0.056(3) 0.074(4) 0.100(4) 0.013(3) 0.039(3) -0.003(3) C4 0.044(3) 0.075(4) 0.086(4) 0.005(3) 0.019(3) 0.011(3) C5 0.051(3) 0.061(3) 0.061(3) 0.003(3) 0.008(2) 0.013(3) C6 0.039(3) 0.049(3) 0.045(3) -0.005(2) 0.006(2) 0.003(2) C7 0.060(3) 0.047(3) 0.039(2) 0.001(2) 0.005(2) 0.003(3) C8 0.047(3) 0.051(3) 0.038(2) 0.001(2) 0.008(2) 0.006(2) C9 0.040(3) 0.045(3) 0.046(3) -0.005(2) 0.012(2) 0.000(2) C10 0.053(3) 0.049(3) 0.058(3) 0.002(3) 0.023(2) 0.007(3) C11 0.063(3) 0.054(3) 0.075(3) 0.016(2) 0.026(3) 0.010(3) C12 0.055(3) 0.058(3) 0.073(3) -0.007(3) 0.016(3) 0.017(3) C13 0.045(3) 0.066(3) 0.056(3) -0.004(3) 0.021(2) 0.004(3) C14 0.040(3) 0.049(3) 0.038(2) -0.006(2) 0.010(2) 0.001(2) C15 0.041(3) 0.057(3) 0.044(2) -0.004(2) 0.016(2) -0.005(2) C16 0.042(3) 0.045(3) 0.039(2) 0.001(2) 0.013(2) -0.006(2) C17 0.054(3) 0.045(3) 0.034(2) 0.001(2) 0.006(2) 0.004(2) C18 0.074(3) 0.043(3) 0.038(2) 0.010(2) 0.012(2) 0.000(3) C19 0.076(4) 0.052(3) 0.048(3) 0.003(2) 0.026(3) -0.015(3) C20 0.064(3) 0.046(3) 0.048(2) 0.001(2) 0.022(2) -0.011(3) C21 0.048(3) 0.044(3) 0.040(3) -0.006(2) 0.016(2) -0.009(2) C22 0.080(4) 0.068(3) 0.053(3) -0.003(2) 0.013(3) -0.027(3) C23 0.139(5) 0.095(4) 0.038(3) -0.007(3) 0.013(3) -0.039(4) C24 0.131(5) 0.070(4) 0.048(3) 0.011(3) 0.026(3) -0.019(4) C25 0.088(4) 0.057(3) 0.066(3) 0.006(3) 0.025(3) -0.029(3) C26 0.076(4) 0.059(3) 0.041(3) -0.008(2) 0.015(3) -0.019(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 N2 1.964(3) . ? Pd1 N1 2.009(3) . ? Pd1 N3 2.011(3) . ? Pd1 N4 2.041(3) . ? N1 C1 1.368(4) . ? N1 C8 1.394(4) . ? N2 C17 1.349(4) . ? N2 C21 1.351(4) . ? N3 C9 1.363(4) . ? N3 C16 1.396(4) . ? N4 C22 1.312(5) . ? N4 C26 1.322(4) . ? C1 C2 1.406(5) . ? C1 C6 1.422(5) . ? C2 C3 1.369(5) . ? C3 C4 1.408(5) . ? C4 C5 1.359(5) . ? C5 C6 1.408(5) . ? C6 C7 1.410(5) . ? C7 C8 1.364(5) . ? C8 C17 1.444(5) . ? C9 C14 1.407(5) . ? C9 C10 1.412(5) . ? C10 C11 1.365(5) . ? C11 C12 1.401(5) . ? C12 C13 1.368(5) . ? C13 C14 1.400(5) . ? C14 C15 1.409(5) . ? C15 C16 1.368(5) . ? C16 C21 1.449(5) . ? C17 C18 1.390(5) . ? C18 C19 1.379(5) . ? C19 C20 1.381(5) . ? C20 C21 1.382(5) . ? C22 C23 1.377(5) . ? C23 C24 1.373(6) . ? C24 C25 1.345(5) . ? C25 C26 1.386(5) . ? 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 Pd1 N1 80.56(14) . . ? N2 Pd1 N3 81.12(14) . . ? N1 Pd1 N3 161.57(12) . . ? N2 Pd1 N4 172.94(13) . . ? N1 Pd1 N4 99.98(12) . . ? N3 Pd1 N4 98.45(12) . . ? C1 N1 C8 105.2(3) . . ? C1 N1 Pd1 141.9(3) . . ? C8 N1 Pd1 112.8(3) . . ? C17 N2 C21 124.5(4) . . ? C17 N2 Pd1 117.9(3) . . ? C21 N2 Pd1 117.0(3) . . ? C9 N3 C16 105.0(3) . . ? C9 N3 Pd1 142.0(3) . . ? C16 N3 Pd1 112.8(3) . . ? C22 N4 C26 117.8(3) . . ? C22 N4 Pd1 118.5(3) . . ? C26 N4 Pd1 123.7(3) . . ? N1 C1 C2 129.9(4) . . ? N1 C1 C6 110.2(4) . . ? C2 C1 C6 119.9(4) . . ? C3 C2 C1 118.3(4) . . ? C2 C3 C4 122.1(4) . . ? C5 C4 C3 120.4(4) . . ? C4 C5 C6 119.4(4) . . ? C5 C6 C7 134.1(4) . . ? C5 C6 C1 119.9(4) . . ? C7 C6 C1 106.0(4) . . ? C8 C7 C6 106.6(4) . . ? C7 C8 N1 111.9(4) . . ? C7 C8 C17 132.2(4) . . ? N1 C8 C17 115.8(4) . . ? N3 C9 C14 110.6(4) . . ? N3 C9 C10 128.9(4) . . ? C14 C9 C10 120.5(4) . . ? C11 C10 C9 118.3(4) . . ? C10 C11 C12 121.3(4) . . ? C13 C12 C11 121.2(4) . . ? C12 C13 C14 118.9(4) . . ? C13 C14 C9 119.8(4) . . ? C13 C14 C15 133.7(4) . . ? C9 C14 C15 106.5(4) . . ? C16 C15 C14 106.2(4) . . ? C15 C16 N3 111.7(4) . . ? C15 C16 C21 133.2(4) . . ? N3 C16 C21 115.1(4) . . ? N2 C17 C18 118.3(4) . . ? N2 C17 C8 112.5(4) . . ? C18 C17 C8 129.3(4) . . ? C19 C18 C17 118.2(4) . . ? C18 C19 C20 122.2(4) . . ? C19 C20 C21 118.5(4) . . ? N2 C21 C20 118.3(4) . . ? N2 C21 C16 113.6(4) . . ? C20 C21 C16 128.1(4) . . ? N4 C22 C23 122.8(4) . . ? C24 C23 C22 118.5(4) . . ? C25 C24 C23 119.4(4) . . ? C24 C25 C26 118.3(4) . . ? N4 C26 C25 123.1(4) . . ? _diffrn_measured_fraction_theta_max 0.960 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 0.960 _refine_diff_density_max 0.430 _refine_diff_density_min -0.559 _refine_diff_density_rms 0.077 data_qd29a _database_code_CSD 180227 _audit_creation_method SHELXL-97 _chemical_name_systematic 'Pt(BIP)(SMe2)' ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23 H19 N3 Pt S' _chemical_formula_weight 564.56 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M I2/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 25.271(6) _cell_length_b 5.9002(16) _cell_length_c 27.604(8) _cell_angle_alpha 90.00 _cell_angle_beta 109.011(5) _cell_angle_gamma 90.00 _cell_volume 3891.4(18) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.927 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2176 _exptl_absorpt_coefficient_mu 7.333 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.520 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13326 _diffrn_reflns_av_R_equivalents 0.0503 _diffrn_reflns_av_sigmaI/netI 0.0974 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 28.32 _reflns_number_total 4634 _reflns_number_gt 2796 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+15.3017P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4634 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1190 _refine_ls_R_factor_gt 0.0787 _refine_ls_wR_factor_ref 0.1680 _refine_ls_wR_factor_gt 0.1602 _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_restrained_S_all 1.129 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.29634(13) 0.9636(6) 0.13823(14) 0.0504(8) Uani 1 1 d . . . Pt1 Pt 0.381400(19) 0.82420(9) 0.14036(2) 0.0470(2) Uani 1 1 d . . . N1 N 0.3949(4) 0.9532(19) 0.0756(5) 0.054(3) Uani 1 1 d . . . N2 N 0.4418(4) 0.6188(18) 0.1374(4) 0.044(3) Uani 1 1 d . . . N3 N 0.3932(4) 0.6420(16) 0.2060(4) 0.042(2) Uani 1 1 d . . . C1 C 0.3797(5) 1.120(2) 0.0408(5) 0.046(3) Uani 1 1 d . . . C2 C 0.3435(6) 1.299(3) 0.0371(6) 0.063(4) Uani 1 1 d . . . H2 H 0.3247 1.3162 0.0607 0.075 Uiso 1 1 calc R . . C3 C 0.3358(7) 1.453(3) -0.0026(7) 0.075(5) Uani 1 1 d . . . H3 H 0.3128 1.5768 -0.0038 0.089 Uiso 1 1 calc R . . C4 C 0.3603(8) 1.432(4) -0.0403(7) 0.089(6) Uani 1 1 d . . . H4 H 0.3534 1.5367 -0.0668 0.107 Uiso 1 1 calc R . . C5 C 0.3979(8) 1.237(3) -0.0370(8) 0.084(6) Uani 1 1 d . . . H5 H 0.4148 1.2136 -0.0619 0.101 Uiso 1 1 calc R . . C6 C 0.4073(6) 1.093(2) 0.0034(6) 0.057(4) Uani 1 1 d . . . C7 C 0.4429(6) 0.901(3) 0.0190(6) 0.066(4) Uani 1 1 d . . . H7 H 0.4666 0.8400 0.0027 0.079 Uiso 1 1 calc R . . C8 C 0.4347(5) 0.826(2) 0.0633(5) 0.051(3) Uani 1 1 d . . . C9 C 0.3734(5) 0.620(2) 0.2460(5) 0.052(4) Uani 1 1 d . . . C10 C 0.3384(5) 0.763(3) 0.2621(6) 0.059(4) Uani 1 1 d . . . H10 H 0.3247 0.8960 0.2445 0.070 Uiso 1 1 calc R . . C11 C 0.3240(6) 0.701(3) 0.3055(6) 0.074(5) Uani 1 1 d . . . H11 H 0.3006 0.7943 0.3166 0.089 Uiso 1 1 calc R . . C12 C 0.3450(7) 0.501(3) 0.3320(7) 0.075(5) Uani 1 1 d . . . H12 H 0.3354 0.4639 0.3608 0.090 Uiso 1 1 calc R . . C13 C 0.3785(6) 0.360(3) 0.3170(6) 0.060(4) Uani 1 1 d . . . H13 H 0.3909 0.2256 0.3349 0.073 Uiso 1 1 calc R . . C14 C 0.3942(5) 0.413(2) 0.2758(6) 0.055(4) Uani 1 1 d . . . C15 C 0.4294(6) 0.324(2) 0.2487(6) 0.063(4) Uani 1 1 d . . . H15 H 0.4512 0.1940 0.2583 0.075 Uiso 1 1 calc R . . C16 C 0.4269(5) 0.446(2) 0.2097(5) 0.050(4) Uani 1 1 d . . . C17 C 0.4596(5) 0.634(2) 0.0958(6) 0.048(3) Uani 1 1 d . . . C18 C 0.4977(5) 0.475(3) 0.0900(6) 0.059(4) Uani 1 1 d . . . H18 H 0.5112 0.4816 0.0625 0.071 Uiso 1 1 calc R . . C19 C 0.5146(6) 0.309(3) 0.1261(7) 0.075(5) Uani 1 1 d . . . H19 H 0.5413 0.2061 0.1232 0.090 Uiso 1 1 calc R . . C20 C 0.4943(6) 0.284(3) 0.1669(7) 0.070(5) Uani 1 1 d . . . H20 H 0.5053 0.1640 0.1898 0.084 Uiso 1 1 calc R . . C21 C 0.4562(5) 0.449(2) 0.1718(5) 0.049(3) Uani 1 1 d . . . C22 C 0.2926(6) 1.260(2) 0.1504(6) 0.052(4) Uani 1 1 d . . . H22C H 0.2551 1.2988 0.1486 0.079 Uiso 1 1 calc R . . H22B H 0.3029 1.3454 0.1252 0.079 Uiso 1 1 calc R . . H22A H 0.3179 1.2954 0.1839 0.079 Uiso 1 1 calc R . . C23 C 0.2533(5) 0.947(3) 0.0743(6) 0.062(4) Uani 1 1 d . . . H23C H 0.2168 1.0037 0.0712 0.092 Uiso 1 1 calc R . . H23B H 0.2504 0.7917 0.0632 0.092 Uiso 1 1 calc R . . H23A H 0.2692 1.0358 0.0533 0.092 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 S1 0.0473(17) 0.052(2) 0.049(2) 0.0034(18) 0.0116(16) 0.0025(15) Pt1 0.0414(3) 0.0491(3) 0.0483(3) -0.0045(3) 0.0114(2) -0.0006(3) N1 0.060(7) 0.051(7) 0.049(8) -0.006(6) 0.013(6) 0.001(6) N2 0.031(5) 0.056(7) 0.043(7) -0.018(5) 0.010(5) -0.003(4) N3 0.043(5) 0.041(6) 0.040(6) 0.007(5) 0.009(5) -0.006(4) C1 0.049(7) 0.044(8) 0.043(9) -0.007(6) 0.014(7) -0.010(6) C2 0.064(9) 0.074(11) 0.046(10) -0.008(9) 0.013(7) -0.007(8) C3 0.091(12) 0.053(10) 0.070(13) -0.009(9) 0.012(10) 0.004(9) C4 0.095(13) 0.108(15) 0.054(12) 0.019(11) 0.008(10) -0.049(12) C5 0.091(13) 0.078(12) 0.083(15) -0.028(11) 0.029(11) -0.029(10) C6 0.067(9) 0.054(8) 0.047(10) 0.013(7) 0.016(8) -0.019(7) C7 0.056(8) 0.086(11) 0.069(12) -0.015(9) 0.039(8) -0.009(8) C8 0.046(7) 0.063(9) 0.044(8) -0.014(8) 0.014(6) -0.006(7) C9 0.041(7) 0.060(9) 0.037(8) 0.006(7) -0.011(6) -0.008(6) C10 0.045(7) 0.074(10) 0.051(10) 0.003(8) 0.008(7) 0.013(7) C11 0.063(9) 0.108(14) 0.051(10) 0.001(11) 0.017(8) 0.005(10) C12 0.068(10) 0.100(14) 0.053(11) 0.018(10) 0.014(9) -0.014(10) C13 0.065(9) 0.066(10) 0.042(9) 0.016(8) 0.005(7) -0.010(8) C14 0.040(7) 0.046(7) 0.068(11) -0.006(8) 0.002(7) -0.007(6) C15 0.054(8) 0.049(8) 0.065(11) 0.015(9) -0.007(7) 0.012(7) C16 0.038(6) 0.076(9) 0.029(8) 0.010(7) 0.000(6) 0.038(7) C17 0.041(6) 0.042(8) 0.056(9) -0.011(7) 0.010(6) -0.005(5) C18 0.042(7) 0.065(9) 0.075(12) -0.024(9) 0.024(8) -0.006(7) C19 0.050(8) 0.070(11) 0.100(14) -0.031(11) 0.018(9) 0.000(8) C20 0.048(8) 0.072(11) 0.085(13) 0.002(10) 0.013(8) 0.003(7) C21 0.036(6) 0.041(7) 0.050(9) -0.002(7) -0.013(6) 0.004(6) C22 0.055(8) 0.035(7) 0.065(11) -0.014(7) 0.015(7) 0.002(5) C23 0.045(7) 0.073(10) 0.064(10) -0.027(9) 0.014(7) -0.018(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 S1 C23 1.748(14) . ? S1 C22 1.790(12) . ? S1 Pt1 2.284(3) . ? Pt1 N2 1.971(9) . ? Pt1 N3 2.043(10) . ? Pt1 N1 2.070(12) . ? N1 C1 1.343(17) . ? N1 C8 1.384(16) . ? N2 C21 1.347(16) . ? N2 C17 1.364(16) . ? N3 C9 1.360(16) . ? N3 C16 1.419(15) . ? C1 C2 1.378(19) . ? C1 C6 1.428(19) . ? C2 C3 1.38(2) . ? C3 C4 1.38(2) . ? C4 C5 1.47(3) . ? C5 C6 1.36(2) . ? C6 C7 1.42(2) . ? C7 C8 1.38(2) . ? C8 C17 1.456(19) . ? C9 C10 1.395(19) . ? C9 C14 1.470(19) . ? C10 C11 1.41(2) . ? C11 C12 1.40(2) . ? C12 C13 1.34(2) . ? C13 C14 1.36(2) . ? C14 C15 1.43(2) . ? C15 C16 1.281(19) . ? C16 C21 1.465(18) . ? C17 C18 1.390(17) . ? C18 C19 1.36(2) . ? C19 C20 1.39(2) . ? C20 C21 1.406(18) . ? 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 C23 S1 C22 101.0(7) . . ? C23 S1 Pt1 106.0(5) . . ? C22 S1 Pt1 117.0(5) . . ? N2 Pt1 N3 79.7(4) . . ? N2 Pt1 N1 80.9(4) . . ? N3 Pt1 N1 160.3(4) . . ? N2 Pt1 S1 162.8(3) . . ? N3 Pt1 S1 94.4(3) . . ? N1 Pt1 S1 105.3(3) . . ? C1 N1 C8 106.4(12) . . ? C1 N1 Pt1 143.1(9) . . ? C8 N1 Pt1 110.5(9) . . ? C21 N2 C17 123.6(11) . . ? C21 N2 Pt1 117.5(8) . . ? C17 N2 Pt1 117.8(9) . . ? C9 N3 C16 103.5(11) . . ? C9 N3 Pt1 141.7(9) . . ? C16 N3 Pt1 113.8(8) . . ? N1 C1 C2 129.9(13) . . ? N1 C1 C6 110.1(12) . . ? C2 C1 C6 120.0(14) . . ? C1 C2 C3 118.6(14) . . ? C4 C3 C2 123.8(17) . . ? C3 C4 C5 117.5(17) . . ? C6 C5 C4 118.2(17) . . ? C5 C6 C7 131.9(16) . . ? C5 C6 C1 121.9(15) . . ? C7 C6 C1 106.2(13) . . ? C8 C7 C6 105.2(12) . . ? C7 C8 N1 112.0(13) . . ? C7 C8 C17 129.8(13) . . ? N1 C8 C17 118.2(12) . . ? N3 C9 C10 129.8(13) . . ? N3 C9 C14 112.0(13) . . ? C10 C9 C14 118.2(14) . . ? C9 C10 C11 118.8(15) . . ? C12 C11 C10 120.2(15) . . ? C13 C12 C11 122.1(15) . . ? C12 C13 C14 119.9(15) . . ? C13 C14 C15 138.6(15) . . ? C13 C14 C9 120.8(14) . . ? C15 C14 C9 100.6(13) . . ? C16 C15 C14 111.2(13) . . ? C15 C16 N3 112.6(12) . . ? C15 C16 C21 135.1(12) . . ? N3 C16 C21 111.7(12) . . ? N2 C17 C18 119.0(13) . . ? N2 C17 C8 112.0(10) . . ? C18 C17 C8 129.0(14) . . ? C19 C18 C17 117.6(14) . . ? C18 C19 C20 123.9(15) . . ? C19 C20 C21 116.8(16) . . ? N2 C21 C20 118.8(14) . . ? N2 C21 C16 115.4(11) . . ? C20 C21 C16 125.6(13) . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 1.837 _refine_diff_density_min -2.464 _refine_diff_density_rms 0.212 data_qd44g _database_code_CSD 180228 _audit_creation_method SHELXL-97 _chemical_name_systematic Pt(BIP)Py ; ? ; _chemical_name_common Pt(BIP)Py _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H18 N4 Pt' _chemical_formula_weight 581.53 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 19.264(3) _cell_length_b 17.951(3) _cell_length_c 14.900(2) _cell_angle_alpha 90.00 _cell_angle_beta 124.408(2) _cell_angle_gamma 90.00 _cell_volume 4251.3(10) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max .1 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.817 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2240 _exptl_absorpt_coefficient_mu 6.622 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15589 _diffrn_reflns_av_R_equivalents 0.0267 _diffrn_reflns_av_sigmaI/netI 0.0292 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 28.30 _reflns_number_total 5143 _reflns_number_gt 4202 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+221.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5143 _refine_ls_number_parameters 264 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1002 _refine_ls_R_factor_gt 0.0883 _refine_ls_wR_factor_ref 0.1824 _refine_ls_wR_factor_gt 0.1789 _refine_ls_goodness_of_fit_ref 1.310 _refine_ls_restrained_S_all 1.310 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.25252(5) 0.0000 0.24182(7) 0.0458(2) Uani 1 2 d S . . Pt2 Pt 0.5000 0.0000 0.5000 0.0375(3) Uani 1 4 d S . . Pt3 Pt 0.0000 0.0000 0.0000 0.0467(3) Uani 1 4 d S . . C1 C 0.2825(12) 0.0000 0.4588(16) 0.050(5) Uani 1 2 d S . . H1 H 0.3389 0.0000 0.4833 0.060 Uiso 1 2 calc SR . . C2 C 0.2611(17) 0.0000 0.532(2) 0.061(6) Uani 1 2 d S . . H2 H 0.3039 0.0000 0.6063 0.073 Uiso 1 2 calc SR . . C3 C 0.1853(16) 0.0000 0.504(2) 0.070(7) Uani 1 2 d S . . H3 H 0.1718 0.0000 0.5546 0.084 Uiso 1 2 calc SR . . C4 C 0.1267(18) 0.0000 0.399(2) 0.123(18) Uani 1 2 d S . . H4 H 0.0705 0.0000 0.3747 0.147 Uiso 1 2 calc SR . . C5 C 0.1453(13) 0.0000 0.3258(19) 0.095(13) Uani 1 2 d S . . H5 H 0.1019 0.0000 0.2523 0.114 Uiso 1 2 calc SR . . C6 C 0.2884(11) 0.0693(9) 0.0988(13) 0.055(4) Uani 1 1 d . . . C7 C 0.3090(12) 0.0685(10) 0.0229(14) 0.063(5) Uani 1 1 d . . . H7 H 0.3168 0.1127 -0.0028 0.076 Uiso 1 1 calc R . . C8 C 0.318(2) 0.0000 -0.013(3) 0.082(8) Uiso 1 2 d S . . H8 H 0.3299 0.0000 -0.0654 0.098 Uiso 1 2 calc SR . . C9 C 0.2807(16) 0.1299(11) 0.1555(17) 0.082(7) Uani 1 1 d . . . C10 C 0.255(2) 0.2074(18) 0.125(2) 0.044(6) Uiso 0.50 1 d P . . C11 C 0.300(2) 0.204(2) 0.149(3) 0.056(8) Uiso 0.50 1 d P . . C12 C 0.290(2) 0.240(2) 0.231(3) 0.054(7) Uiso 0.50 1 d P . . C13 C 0.227(2) 0.2316(19) 0.183(3) 0.051(7) Uiso 0.50 1 d P . . C14 C 0.272(2) 0.1715(19) 0.280(3) 0.047(7) Uiso 0.50 1 d P . . C15 C 0.221(2) 0.181(2) 0.242(3) 0.061(8) Uiso 0.50 1 d P . . C16 C 0.255(2) 0.192(2) 0.358(3) 0.052(7) Uiso 0.50 1 d P . . C17 C 0.191(2) 0.183(2) 0.312(3) 0.055(8) Uiso 0.50 1 d P . . C18 C 0.185(2) 0.252(2) 0.332(3) 0.065(9) Uiso 0.50 1 d P . . C19 C 0.249(2) 0.265(2) 0.377(3) 0.065(9) Uiso 0.50 1 d P . . C20 C 0.193(2) 0.321(2) 0.281(3) 0.066(9) Uiso 0.50 1 d P . . C21 C 0.262(3) 0.326(2) 0.325(3) 0.073(10) Uiso 0.50 1 d P . . C22 C 0.215(2) 0.319(2) 0.214(3) 0.062(9) Uiso 0.50 1 d P . . C23 C 0.285(3) 0.313(3) 0.254(3) 0.075(11) Uiso 0.50 1 d P . . C24 C 0.5086(15) 0.1001(15) 0.353(2) 0.033(5) Uiso 0.50 1 d P . . C25 C 0.525(2) 0.101(2) 0.272(3) 0.040(8) Uiso 0.50 1 d P . . C26 C 0.526(2) 0.0348(18) 0.236(2) 0.052(7) Uiso 0.50 1 d P . . C27 C 0.5181(15) -0.0154(16) 0.3031(19) 0.042(6) Uiso 0.50 1 d P . . C28 C 0.542(3) -0.118(2) 0.221(3) 0.070(10) Uiso 0.50 1 d P . . C29 C 0.5440(19) 0.0000 0.160(2) 0.072(7) Uiso 1 2 d S . . C30 C 0.554(2) -0.068(2) 0.156(3) 0.063(9) Uiso 0.50 1 d P . . C31 C 0.428(2) 0.1544(19) 0.436(3) 0.050(7) Uiso 0.50 1 d P . . C32 C 0.424(3) 0.234(2) 0.439(3) 0.070(10) Uiso 0.50 1 d P . . C33 C 0.5000 0.2666(16) 0.5000 0.063(6) Uiso 1 2 d S . . C34 C 0.506(2) 0.227(2) 0.426(3) 0.068(9) Uiso 0.50 1 d P . . C35 C 0.501(2) 0.143(2) 0.419(3) 0.062(8) Uiso 0.50 1 d P . . C36 C 0.520(3) -0.100(3) 0.293(4) 0.061(14) Uiso 0.50 1 d P . . C37 C -0.0525(15) -0.1019(15) 0.1075(19) 0.033(5) Uiso 0.50 1 d P . . C38 C -0.0749(14) 0.1048(13) 0.1705(18) 0.079(6) Uiso 1 1 d . . . C39 C -0.095(2) 0.118(2) 0.228(3) 0.056(8) Uiso 0.50 1 d P . . C40 C -0.108(3) 0.061(3) 0.290(3) 0.077(11) Uiso 0.50 1 d P . . C41 C -0.0871(17) -0.0361(16) 0.207(2) 0.041(6) Uiso 0.50 1 d P . . C42 C -0.1095(19) 0.0000 0.277(2) 0.072(7) Uiso 1 2 d S . . C43 C -0.0721(15) 0.0178(14) 0.1469(19) 0.040(6) Uiso 0.50 1 d P . . C44 C -0.0204(19) -0.1524(19) 0.061(2) 0.049(7) Uiso 0.50 1 d P . . C45 C -0.0696(19) -0.1417(18) -0.073(2) 0.048(7) Uiso 0.50 1 d P . . C46 C -0.028(2) -0.226(2) 0.055(3) 0.052(7) Uiso 0.50 1 d P . . C47 C -0.072(2) -0.216(2) -0.077(3) 0.062(9) Uiso 0.50 1 d P . . C48 C 0.0000 -0.2642(17) 0.0000 0.069(7) Uiso 1 2 d S . . N1 N 0.2243(12) 0.0000 0.3548(14) 0.049(4) Uani 1 2 d S . . N2 N 0.2816(11) 0.0000 0.1335(13) 0.046(4) Uani 1 2 d S . . N3 N 0.2550(18) 0.1116(14) 0.2221(18) 0.125(9) Uani 1 1 d . . . N4 N 0.5076(13) 0.0172(14) 0.3729(17) 0.047(6) Uiso 0.50 1 d P . . N5 N 0.5000 0.1091(7) 0.5000 0.035(3) Uani 1 2 d S . . N6 N -0.0500(15) -0.0249(13) 0.0860(18) 0.047(6) Uiso 0.50 1 d P . . N7 N 0.0000 -0.1118(11) 0.0000 0.048(4) Uani 1 2 d S . . 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 0.0390(4) 0.0607(5) 0.0383(4) 0.000 0.0222(4) 0.000 Pt2 0.0355(5) 0.0265(5) 0.0478(6) 0.000 0.0219(5) 0.000 Pt3 0.0395(6) 0.0595(8) 0.0360(5) 0.000 0.0181(5) 0.000 C1 0.028(9) 0.073(16) 0.036(10) 0.000 0.011(8) 0.000 C2 0.068(16) 0.064(16) 0.056(14) 0.000 0.038(13) 0.000 C3 0.049(14) 0.09(2) 0.051(13) 0.000 0.018(12) 0.000 C4 0.038(14) 0.26(6) 0.057(17) 0.000 0.021(13) 0.000 C5 0.020(10) 0.21(4) 0.035(11) 0.000 0.006(9) 0.000 C6 0.070(10) 0.041(8) 0.051(8) 0.002(7) 0.032(8) -0.009(8) C7 0.090(13) 0.047(10) 0.069(11) 0.008(9) 0.054(11) -0.002(9) C9 0.15(2) 0.047(10) 0.079(13) 0.029(10) 0.083(15) 0.039(12) N1 0.050(10) 0.066(13) 0.038(9) 0.000 0.029(8) 0.000 N2 0.042(9) 0.048(11) 0.035(8) 0.000 0.015(8) 0.000 N3 0.20(2) 0.13(2) 0.093(14) 0.039(14) 0.111(17) 0.063(19) N5 0.051(9) 0.001(5) 0.052(9) 0.000 0.030(8) 0.000 N7 0.044(9) 0.056(12) 0.039(8) 0.000 0.021(8) 0.000 _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 1.986(17) . ? Pt1 N3 2.03(3) 6 ? Pt1 N3 2.03(3) . ? Pt1 N1 2.041(15) . ? Pt2 N5 1.958(12) . ? Pt2 N5 1.958(12) 5_656 ? Pt2 N4 2.00(2) 2_656 ? Pt2 N4 2.00(2) 5_656 ? Pt2 N4 2.00(2) 6 ? Pt2 N4 2.00(2) . ? Pt3 N7 2.01(2) . ? Pt3 N7 2.01(2) 5 ? Pt3 N6 2.04(2) 2 ? Pt3 N6 2.04(2) 5 ? Pt3 N6 2.04(2) 6 ? Pt3 N6 2.04(2) . ? C1 N1 1.30(3) . ? C1 C2 1.37(3) . ? C2 C3 1.27(4) . ? C3 C4 1.32(4) . ? C4 C5 1.32(4) . ? C5 N1 1.33(3) . ? C6 N2 1.381(17) . ? C6 C7 1.39(2) . ? C6 C9 1.43(2) . ? C7 C8 1.39(2) . ? C8 C7 1.39(2) 6 ? C9 N3 1.38(2) . ? C9 C11 1.40(4) . ? C9 C10 1.46(4) . ? C10 C11 0.74(4) . ? C10 C13 1.33(4) . ? C10 C12 1.44(4) . ? C11 C12 1.49(5) . ? C11 C13 1.82(5) . ? C12 C13 1.01(4) . ? C12 C23 1.38(5) . ? C12 C14 1.56(5) . ? C12 C15 1.77(5) . ? C12 C22 1.94(5) . ? C13 C15 1.31(5) . ? C13 C14 1.60(5) . ? C13 C22 1.69(5) . ? C13 C23 1.78(6) . ? C14 C15 0.83(4) . ? C14 N3 1.30(4) . ? C14 C16 1.43(4) . ? C14 C17 1.87(4) . ? C15 C17 1.43(4) . ? C15 C16 1.48(5) . ? C15 N3 1.52(4) . ? C16 C17 1.02(4) . ? C16 C19 1.36(5) . ? C16 C18 1.59(5) . ? C17 C18 1.29(5) . ? C17 C19 1.76(5) . ? C18 C19 1.05(5) . ? C18 C20 1.50(5) . ? C18 C21 2.03(6) . ? C19 C21 1.43(5) . ? C19 C20 1.56(5) . ? C20 C21 1.09(5) . ? C20 C22 1.29(5) . ? C20 C23 2.01(5) . ? C21 C23 1.37(5) . ? C21 C22 1.37(5) . ? C22 C23 1.12(5) . ? C24 C36 1.03(5) 6 ? C24 C35 1.32(4) . ? C24 C25 1.41(4) . ? C24 N4 1.52(3) . ? C24 C27 1.75(4) 6 ? C25 C36 0.38(6) 6 ? C25 C28 1.03(5) 6 ? C25 C26 1.32(5) . ? C25 C27 1.64(5) 6 ? C26 C27 1.15(4) 6 ? C26 C26 1.25(6) 6 ? C26 C27 1.42(4) . ? C26 C36 1.49(6) 6 ? C26 C29 1.49(4) . ? C26 C28 1.56(5) 6 ? C26 C30 1.67(4) 6 ? C27 C27 0.55(6) 6 ? C27 C26 1.15(4) 6 ? C27 N4 1.17(3) 6 ? C27 N4 1.31(3) . ? C27 C36 1.52(6) . ? C27 C25 1.64(5) 6 ? C27 C24 1.75(4) 6 ? C28 C25 1.03(5) 6 ? C28 C36 1.40(6) . ? C28 C30 1.44(5) . ? C28 C26 1.56(5) 6 ? C29 C30 1.24(4) . ? C29 C30 1.24(4) 6 ? C29 C26 1.49(4) 6 ? C30 C26 1.67(4) 6 ? C31 N5 1.42(3) . ? C31 C32 1.42(5) . ? C31 C35 1.59(4) . ? C31 C35 1.79(5) 2_656 ? C32 C33 1.34(4) . ? C32 C34 1.68(5) 2_656 ? C32 C34 1.70(5) . ? C33 C32 1.34(4) 2_656 ? C33 C34 1.37(4) . ? C33 C34 1.37(4) 2_656 ? C34 C35 1.52(5) . ? C34 C32 1.68(5) 2_656 ? C35 N5 1.36(4) . ? C35 C31 1.79(5) 2_656 ? C36 C25 0.38(6) 6 ? C36 C24 1.03(5) 6 ? C36 C26 1.49(6) 6 ? C37 C38 1.24(3) 6 ? C37 N6 1.43(3) . ? C37 C44 1.47(4) . ? C37 C43 1.74(4) 6 ? C38 C39 1.14(3) . ? C38 C37 1.24(3) 6 ? C38 C41 1.42(3) 6 ? C38 C43 1.61(3) . ? C39 C40 1.50(5) . ? C39 C41 1.52(4) 6 ? C40 C42 1.11(5) . ? C40 C41 1.57(5) 6 ? C41 C43 1.14(3) 6 ? C41 C41 1.30(6) 6 ? C41 C38 1.42(3) 6 ? C41 C43 1.45(3) . ? C41 C42 1.48(3) . ? C41 C39 1.52(4) 6 ? C41 C40 1.57(5) 6 ? C42 C40 1.11(5) 6 ? C42 C41 1.48(3) 6 ? C43 C43 0.64(5) 6 ? C43 C41 1.14(3) 6 ? C43 N6 1.21(3) 6 ? C43 N6 1.42(3) . ? C43 C37 1.74(4) 6 ? C44 C46 1.33(5) . ? C44 N7 1.38(3) . ? C44 C45 1.65(4) 2 ? C44 C45 1.67(4) . ? C44 C47 2.00(5) 2 ? C45 N7 1.27(3) . ? C45 C47 1.33(5) . ? C45 C44 1.65(4) 2 ? C46 C48 1.39(3) . ? C46 C47 1.65(5) . ? C46 C47 1.77(5) 2 ? C47 C48 1.48(4) . ? C47 C46 1.77(5) 2 ? C47 C44 2.00(5) 2 ? C48 C46 1.39(3) 2 ? C48 C47 1.48(4) 2 ? N2 C6 1.381(17) 6 ? N4 N4 0.62(5) 6 ? N4 C27 1.17(3) 6 ? N5 C35 1.36(4) 2_656 ? N5 C31 1.42(3) 2_656 ? N6 N6 0.89(5) 6 ? N6 C43 1.21(3) 6 ? N7 C45 1.27(3) 2 ? N7 C44 1.38(3) 2 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Pt1 N3 80.9(5) . 6 ? N2 Pt1 N3 80.9(5) . . ? N3 Pt1 N3 161.7(10) 6 . ? N2 Pt1 N1 179.2(7) . . ? N3 Pt1 N1 99.1(5) 6 . ? N3 Pt1 N1 99.1(5) . . ? N5 Pt2 N5 180.000(1) . 5_656 ? N5 Pt2 N4 81.1(7) . 2_656 ? N5 Pt2 N4 98.9(7) 5_656 2_656 ? N5 Pt2 N4 98.9(7) . 5_656 ? N5 Pt2 N4 81.1(7) 5_656 5_656 ? N4 Pt2 N4 17.7(14) 2_656 5_656 ? N5 Pt2 N4 98.9(7) . 6 ? N5 Pt2 N4 81.1(7) 5_656 6 ? N4 Pt2 N4 180.000(2) 2_656 6 ? N4 Pt2 N4 162.3(14) 5_656 6 ? N5 Pt2 N4 81.1(7) . . ? N5 Pt2 N4 98.9(7) 5_656 . ? N4 Pt2 N4 162.3(14) 2_656 . ? N4 Pt2 N4 180.000(2) 5_656 . ? N4 Pt2 N4 17.7(14) 6 . ? N7 Pt3 N7 180.0 . 5 ? N7 Pt3 N6 77.4(7) . 2 ? N7 Pt3 N6 102.6(7) 5 2 ? N7 Pt3 N6 102.6(7) . 5 ? N7 Pt3 N6 77.4(7) 5 5 ? N6 Pt3 N6 25.3(13) 2 5 ? N7 Pt3 N6 102.6(7) . 6 ? N7 Pt3 N6 77.4(7) 5 6 ? N6 Pt3 N6 180.0(15) 2 6 ? N6 Pt3 N6 154.7(13) 5 6 ? N7 Pt3 N6 77.4(7) . . ? N7 Pt3 N6 102.6(7) 5 . ? N6 Pt3 N6 154.7(13) 2 . ? N6 Pt3 N6 180.0(15) 5 . ? N6 Pt3 N6 25.3(13) 6 . ? N1 C1 C2 120(2) . . ? C3 C2 C1 123(2) . . ? C2 C3 C4 117(3) . . ? C3 C4 C5 122(3) . . ? C4 C5 N1 122(2) . . ? N2 C6 C7 115.0(16) . . ? N2 C6 C9 113.6(14) . . ? C7 C6 C9 131.1(16) . . ? C8 C7 C6 118.5(19) . . ? C7 C8 C7 124(3) . 6 ? N3 C9 C11 120(2) . . ? N3 C9 C6 116.3(19) . . ? C11 C9 C6 124(2) . . ? N3 C9 C10 105(2) . . ? C11 C9 C10 29.8(16) . . ? C6 C9 C10 131.9(18) . . ? C11 C10 C13 121(5) . . ? C11 C10 C12 79(4) . . ? C13 C10 C12 42.6(19) . . ? C11 C10 C9 70(4) . . ? C13 C10 C9 107(3) . . ? C12 C10 C9 100(2) . . ? C10 C11 C9 80(4) . . ? C10 C11 C12 72(4) . . ? C9 C11 C12 101(3) . . ? C10 C11 C13 39(3) . . ? C9 C11 C13 88(2) . . ? C12 C11 C13 33.6(17) . . ? C13 C12 C23 95(4) . . ? C13 C12 C10 63(3) . . ? C23 C12 C10 127(3) . . ? C13 C12 C11 92(3) . . ? C23 C12 C11 133(3) . . ? C10 C12 C11 29.2(16) . . ? C13 C12 C14 74(3) . . ? C23 C12 C14 124(3) . . ? C10 C12 C14 96(3) . . ? C11 C12 C14 102(3) . . ? C13 C12 C15 47(3) . . ? C23 C12 C15 112(3) . . ? C10 C12 C15 88(2) . . ? C11 C12 C15 106(3) . . ? C14 C12 C15 27.8(16) . . ? C13 C12 C22 60(3) . . ? C23 C12 C22 34(2) . . ? C10 C12 C22 107(3) . . ? C11 C12 C22 130(3) . . ? C14 C12 C22 107(2) . . ? C15 C12 C22 85(2) . . ? C12 C13 C15 99(4) . . ? C12 C13 C10 75(3) . . ? C15 C13 C10 116(3) . . ? C12 C13 C14 69(3) . . ? C15 C13 C14 30.9(19) . . ? C10 C13 C14 99(3) . . ? C12 C13 C22 88(3) . . ? C15 C13 C22 113(3) . . ? C10 C13 C22 130(3) . . ? C14 C13 C22 118(3) . . ? C12 C13 C23 51(3) . . ? C15 C13 C23 115(3) . . ? C10 C13 C23 108(3) . . ? C14 C13 C23 100(2) . . ? C22 C13 C23 37.5(18) . . ? C12 C13 C11 55(3) . . ? C15 C13 C11 112(3) . . ? C10 C13 C11 20.3(17) . . ? C14 C13 C11 87(2) . . ? C22 C13 C11 125(3) . . ? C23 C13 C11 94(2) . . ? C15 C14 N3 88(4) . . ? C15 C14 C16 76(4) . . ? N3 C14 C16 132(3) . . ? C15 C14 C12 90(4) . . ? N3 C14 C12 112(3) . . ? C16 C14 C12 113(3) . . ? C15 C14 C13 54(4) . . ? N3 C14 C13 99(2) . . ? C16 C14 C13 108(3) . . ? C12 C14 C13 37.2(17) . . ? C15 C14 C17 46(3) . . ? N3 C14 C17 109(3) . . ? C16 C14 C17 32.5(17) . . ? C12 C14 C17 118(3) . . ? C13 C14 C17 93(2) . . ? C14 C15 C13 95(4) . . ? C14 C15 C17 109(4) . . ? C13 C15 C17 133(4) . . ? C14 C15 C16 71(4) . . ? C13 C15 C16 123(4) . . ? C17 C15 C16 40.9(19) . . ? C14 C15 N3 59(4) . . ? C13 C15 N3 103(3) . . ? C17 C15 N3 124(3) . . ? C16 C15 N3 113(3) . . ? C14 C15 C12 62(4) . . ? C13 C15 C12 34.4(19) . . ? C17 C15 C12 133(3) . . ? C16 C15 C12 100(3) . . ? N3 C15 C12 92(2) . . ? C17 C16 C19 95(4) . . ? C17 C16 C14 98(3) . . ? C19 C16 C14 120(3) . . ? C17 C16 C15 67(3) . . ? C19 C16 C15 109(3) . . ? C14 C16 C15 33.0(17) . . ? C17 C16 C18 54(3) . . ? C19 C16 C18 41(2) . . ? C14 C16 C18 122(3) . . ? C15 C16 C18 93(3) . . ? C16 C17 C18 86(4) . . ? C16 C17 C15 72(3) . . ? C18 C17 C15 109(3) . . ? C16 C17 C19 50(3) . . ? C18 C17 C19 36(2) . . ? C15 C17 C19 92(3) . . ? C16 C17 C14 49(2) . . ? C18 C17 C14 112(3) . . ? C15 C17 C14 24.7(17) . . ? C19 C17 C14 83(2) . . ? C19 C18 C17 97(4) . . ? C19 C18 C20 73(4) . . ? C17 C18 C20 128(3) . . ? C19 C18 C16 58(3) . . ? C17 C18 C16 40(2) . . ? C20 C18 C16 111(3) . . ? C19 C18 C21 42(3) . . ? C17 C18 C21 116(3) . . ? C20 C18 C21 32(2) . . ? C16 C18 C21 85(2) . . ? C18 C19 C16 82(4) . . ? C18 C19 C21 109(4) . . ? C16 C19 C21 125(3) . . ? C18 C19 C20 67(3) . . ? C16 C19 C20 122(3) . . ? C21 C19 C20 43(2) . . ? C18 C19 C17 47(3) . . ? C16 C19 C17 35.1(19) . . ? C21 C19 C17 126(3) . . ? C20 C19 C17 98(3) . . ? C21 C20 C22 70(3) . . ? C21 C20 C18 102(4) . . ? C22 C20 C18 124(4) . . ? C21 C20 C19 62(3) . . ? C22 C20 C19 110(3) . . ? C18 C20 C19 40(2) . . ? C21 C20 C23 40(3) . . ? C22 C20 C23 31(2) . . ? C18 C20 C23 114(3) . . ? C19 C20 C23 85(3) . . ? C20 C21 C23 109(4) . . ? C20 C21 C22 62(3) . . ? C23 C21 C22 48(3) . . ? C20 C21 C19 75(4) . . ? C23 C21 C19 121(4) . . ? C22 C21 C19 113(4) . . ? C20 C21 C18 46(3) . . ? C23 C21 C18 119(3) . . ? C22 C21 C18 91(3) . . ? C19 C21 C18 29(2) . . ? C23 C22 C20 113(4) . . ? C23 C22 C21 66(3) . . ? C20 C22 C21 48(2) . . ? C23 C22 C13 76(3) . . ? C20 C22 C13 112(3) . . ? C21 C22 C13 108(3) . . ? C23 C22 C12 44(3) . . ? C20 C22 C12 117(3) . . ? C21 C22 C12 89(3) . . ? C13 C22 C12 31.4(15) . . ? C22 C23 C21 66(3) . . ? C22 C23 C12 101(4) . . ? C21 C23 C12 117(4) . . ? C22 C23 C13 67(3) . . ? C21 C23 C13 103(3) . . ? C12 C23 C13 35(2) . . ? C22 C23 C20 36(2) . . ? C21 C23 C20 31(2) . . ? C12 C23 C20 108(3) . . ? C13 C23 C20 82(2) . . ? C36 C24 C35 145(4) 6 . ? C36 C24 C25 2(4) 6 . ? C35 C24 C25 143(3) . . ? C36 C24 N4 101(4) 6 . ? C35 C24 N4 114(2) . . ? C25 C24 N4 103(2) . . ? C36 C24 C27 60(3) 6 6 ? C35 C24 C27 155(3) . 6 ? C25 C24 C27 62(2) . 6 ? N4 C24 C27 41.2(12) . 6 ? C36 C25 C28 168(10) 6 6 ? C36 C25 C26 109(10) 6 . ? C28 C25 C26 83(4) 6 . ? C36 C25 C24 4(10) 6 . ? C28 C25 C24 163(5) 6 . ? C26 C25 C24 114(3) . . ? C36 C25 C27 65(10) 6 6 ? C28 C25 C27 126(4) 6 6 ? C26 C25 C27 44.2(19) . 6 ? C24 C25 C27 70(2) . 6 ? C27 C26 C26 72(2) 6 6 ? C27 C26 C25 83(3) 6 . ? C26 C26 C25 155(2) 6 . ? C27 C26 C27 22(2) 6 . ? C26 C26 C27 50.6(16) 6 . ? C25 C26 C27 105(3) . . ? C27 C26 C36 69(3) 6 6 ? C26 C26 C36 141(2) 6 6 ? C25 C26 C36 14(3) . 6 ? C27 C26 C36 91(3) . 6 ? C27 C26 C29 137(3) 6 . ? C26 C26 C29 65.3(13) 6 . ? C25 C26 C29 139(3) . . ? C27 C26 C29 116(2) . . ? C36 C26 C29 153(3) 6 . ? C27 C26 C28 123(3) 6 6 ? C26 C26 C28 162.7(18) 6 6 ? C25 C26 C28 41(2) . 6 ? C27 C26 C28 144(3) . 6 ? C36 C26 C28 55(2) 6 6 ? C29 C26 C28 98(2) . 6 ? C27 C26 C30 170(3) 6 6 ? C26 C26 C30 110.6(17) 6 6 ? C25 C26 C30 93(3) . 6 ? C27 C26 C30 159(3) . 6 ? C36 C26 C30 107(3) 6 6 ? C29 C26 C30 45.6(16) . 6 ? C28 C26 C30 53(2) 6 6 ? C27 C27 C26 108(2) 6 6 ? C27 C27 N4 91.6(19) 6 6 ? C26 C27 N4 161(3) 6 6 ? C27 C27 N4 63.4(16) 6 . ? C26 C27 N4 171(3) 6 . ? N4 C27 N4 28(2) 6 . ? C27 C27 C26 50.6(16) 6 . ? C26 C27 C26 57(3) 6 . ? N4 C27 C26 142(3) 6 . ? N4 C27 C26 114(3) . . ? C27 C27 C36 174(2) 6 . ? C26 C27 C36 66(3) 6 . ? N4 C27 C36 95(3) 6 . ? N4 C27 C36 123(3) . . ? C26 C27 C36 123(3) . . ? C27 C27 C25 160.5(16) 6 6 ? C26 C27 C25 53(2) 6 6 ? N4 C27 C25 108(3) 6 6 ? N4 C27 C25 136(3) . 6 ? C26 C27 C25 110(2) . 6 ? C36 C27 C25 13(2) . 6 ? C27 C27 C24 150.5(11) 6 6 ? C26 C27 C24 102(3) 6 6 ? N4 C27 C24 59.0(18) 6 6 ? N4 C27 C24 87.1(18) . 6 ? C26 C27 C24 159(2) . 6 ? C36 C27 C24 35.9(19) . 6 ? C25 C27 C24 49.0(17) 6 6 ? C25 C28 C36 3(4) 6 . ? C25 C28 C30 124(5) 6 . ? C36 C28 C30 127(4) . . ? C25 C28 C26 57(3) 6 6 ? C36 C28 C26 60(3) . 6 ? C30 C28 C26 67(3) . 6 ? C30 C29 C30 158(4) . 6 ? C30 C29 C26 124(3) . . ? C30 C29 C26 75(2) 6 . ? C30 C29 C26 75(2) . 6 ? C30 C29 C26 124(3) 6 6 ? C26 C29 C26 49(3) . 6 ? C29 C30 C28 120(3) . . ? C29 C30 C26 60(2) . 6 ? C28 C30 C26 60(2) . 6 ? N5 C31 C32 127(3) . . ? N5 C31 C35 53.6(18) . . ? C32 C31 C35 101(3) . . ? N5 C31 C35 48.5(15) . 2_656 ? C32 C31 C35 96(3) . 2_656 ? C35 C31 C35 92(2) . 2_656 ? C33 C32 C31 114(4) . . ? C33 C32 C34 53(2) . 2_656 ? C31 C32 C34 87(3) . 2_656 ? C33 C32 C34 52(2) . . ? C31 C32 C34 82(3) . . ? C34 C32 C34 88(3) 2_656 . ? C32 C33 C32 128(4) . 2_656 ? C32 C33 C34 77(2) . . ? C32 C33 C34 76(2) 2_656 . ? C32 C33 C34 76(2) . 2_656 ? C32 C33 C34 77(2) 2_656 2_656 ? C34 C33 C34 118(4) . 2_656 ? C33 C34 C35 123(3) . . ? C33 C34 C32 51.0(19) . 2_656 ? C35 C34 C32 97(3) . 2_656 ? C33 C34 C32 50.6(19) . . ? C35 C34 C32 93(3) . . ? C32 C34 C32 91(3) 2_656 . ? C24 C35 N5 118(3) . . ? C24 C35 C34 127(3) . . ? N5 C35 C34 115(3) . . ? C24 C35 C31 132(3) . . ? N5 C35 C31 56.6(18) . . ? C34 C35 C31 83(3) . . ? C24 C35 C31 129(3) . 2_656 ? N5 C35 C31 51.1(16) . 2_656 ? C34 C35 C31 80(3) . 2_656 ? C31 C35 C31 86(2) . 2_656 ? C25 C36 C24 174(10) 6 6 ? C25 C36 C28 9(10) 6 . ? C24 C36 C28 165(5) 6 . ? C25 C36 C26 57(10) 6 6 ? C24 C36 C26 129(5) 6 6 ? C28 C36 C26 65(3) . 6 ? C25 C36 C27 102(10) 6 . ? C24 C36 C27 84(4) 6 . ? C28 C36 C27 110(4) . . ? C26 C36 C27 45(2) 6 . ? C38 C37 N6 106(2) 6 . ? C38 C37 C44 139(3) 6 . ? N6 C37 C44 114(2) . . ? C38 C37 C43 62.9(17) 6 6 ? N6 C37 C43 43.5(13) . 6 ? C44 C37 C43 157(2) . 6 ? C39 C38 C37 171(3) . 6 ? C39 C38 C41 72(2) . 6 ? C37 C38 C41 117(2) 6 6 ? C39 C38 C43 115(3) . . ? C37 C38 C43 74.0(19) 6 . ? C41 C38 C43 43.5(14) 6 . ? C38 C39 C40 125(4) . . ? C38 C39 C41 62(2) . 6 ? C40 C39 C41 63(2) . 6 ? C42 C40 C39 123(4) . . ? C42 C40 C41 64(3) . 6 ? C39 C40 C41 59(2) . 6 ? C43 C41 C41 73.1(19) 6 6 ? C43 C41 C38 77(2) 6 6 ? C41 C41 C38 150.2(14) 6 6 ? C43 C41 C43 25(2) 6 . ? C41 C41 C43 48.3(14) 6 . ? C38 C41 C43 102(2) 6 . ? C43 C41 C42 137(3) 6 . ? C41 C41 C42 64.0(12) 6 . ? C38 C41 C42 146(2) 6 . ? C43 C41 C42 112(2) . . ? C43 C41 C39 123(3) 6 6 ? C41 C41 C39 164.3(16) 6 6 ? C38 C41 C39 45.4(16) 6 6 ? C43 C41 C39 147(2) . 6 ? C42 C41 C39 100(2) . 6 ? C43 C41 C40 179(3) 6 6 ? C41 C41 C40 106(2) 6 6 ? C38 C41 C40 103(3) 6 6 ? C43 C41 C40 155(3) . 6 ? C42 C41 C40 42.5(18) . 6 ? C39 C41 C40 58(2) 6 6 ? C40 C42 C40 160(6) . 6 ? C40 C42 C41 125(3) . . ? C40 C42 C41 73(3) 6 . ? C40 C42 C41 73(3) . 6 ? C40 C42 C41 125(3) 6 6 ? C41 C42 C41 52(2) . 6 ? C43 C43 C41 106.9(19) 6 6 ? C43 C43 N6 96.1(16) 6 6 ? C41 C43 N6 157(3) 6 6 ? C43 C43 N6 57.5(13) 6 . ? C41 C43 N6 164(3) 6 . ? N6 C43 N6 39(2) 6 . ? C43 C43 C41 48.3(14) 6 . ? C41 C43 C41 59(3) 6 . ? N6 C43 C41 144(3) 6 . ? N6 C43 C41 106(2) . . ? C43 C43 C38 166.2(11) 6 . ? C41 C43 C38 59.3(19) 6 . ? N6 C43 C38 98(2) 6 . ? N6 C43 C38 136(2) . . ? C41 C43 C38 118(2) . . ? C43 C43 C37 150.4(11) 6 6 ? C41 C43 C37 102(2) 6 6 ? N6 C43 C37 54.4(16) 6 6 ? N6 C43 C37 93.0(17) . 6 ? C41 C43 C37 161(2) . 6 ? C38 C43 C37 43.1(12) . 6 ? C46 C44 N7 123(3) . . ? C46 C44 C37 126(3) . . ? N7 C44 C37 110(3) . . ? C46 C44 C45 101(3) . 2 ? N7 C44 C45 48.8(15) . 2 ? C37 C44 C45 125(3) . 2 ? C46 C44 C45 94(3) . . ? N7 C44 C45 48.2(15) . . ? C37 C44 C45 113(2) . . ? C45 C44 C45 88(2) 2 . ? C46 C44 C47 60(2) . 2 ? N7 C44 C47 79.4(18) . 2 ? C37 C44 C47 151(2) . 2 ? C45 C44 C47 41.3(16) 2 2 ? C45 C44 C47 94(2) . 2 ? N7 C45 C47 117(3) . . ? N7 C45 C44 54.7(16) . 2 ? C47 C45 C44 84(3) . 2 ? N7 C45 C44 53.9(16) . . ? C47 C45 C44 85(3) . . ? C44 C45 C44 90(2) 2 . ? C44 C46 C48 118(3) . . ? C44 C46 C47 86(3) . . ? C48 C46 C47 57.4(18) . . ? C44 C46 C47 79(3) . 2 ? C48 C46 C47 54.2(17) . 2 ? C47 C46 C47 89(2) . 2 ? C45 C47 C48 124(3) . . ? C45 C47 C46 95(3) . . ? C48 C47 C46 52.4(17) . . ? C45 C47 C46 95(3) . 2 ? C48 C47 C46 49.7(16) . 2 ? C46 C47 C46 90(2) . 2 ? C45 C47 C44 55(2) . 2 ? C48 C47 C44 82(2) . 2 ? C46 C47 C44 96(2) . 2 ? C46 C47 C44 40.7(16) 2 2 ? C46 C48 C46 121(4) . 2 ? C46 C48 C47 76(2) . 2 ? C46 C48 C47 70(2) 2 2 ? C46 C48 C47 70(2) . . ? C46 C48 C47 76(2) 2 . ? C47 C48 C47 108(4) 2 . ? C1 N1 C5 116.5(18) . . ? C1 N1 Pt1 122.0(15) . . ? C5 N1 Pt1 121.5(15) . . ? C6 N2 C6 128.6(19) 6 . ? C6 N2 Pt1 115.7(10) 6 . ? C6 N2 Pt1 115.7(10) . . ? C14 N3 C9 103(3) . . ? C14 N3 C15 32.9(17) . . ? C9 N3 C15 109(2) . . ? C14 N3 Pt1 137.6(18) . . ? C9 N3 Pt1 112.7(15) . . ? C15 N3 Pt1 137.4(19) . . ? N4 N4 C27 88.4(19) 6 6 ? N4 N4 C27 63.4(16) 6 . ? C27 N4 C27 25(3) 6 . ? N4 N4 C24 168.3(12) 6 . ? C27 N4 C24 80(2) 6 . ? C27 N4 C24 105(2) . . ? N4 N4 Pt2 81.1(7) 6 . ? C27 N4 Pt2 169(2) 6 . ? C27 N4 Pt2 144(2) . . ? C24 N4 Pt2 110.6(15) . . ? C35 N5 C35 127(3) 2_656 . ? C35 N5 C31 70(2) 2_656 2_656 ? C35 N5 C31 80(2) . 2_656 ? C35 N5 C31 80(2) 2_656 . ? C35 N5 C31 70(2) . . ? C31 N5 C31 110(3) 2_656 . ? C35 N5 Pt2 116.5(17) 2_656 . ? C35 N5 Pt2 116.5(17) . . ? C31 N5 Pt2 125.1(14) 2_656 . ? C31 N5 Pt2 125.1(14) . . ? N6 N6 C43 83.9(16) 6 6 ? N6 N6 C43 57.5(13) 6 . ? C43 N6 C43 26(2) 6 . ? N6 N6 C37 165.8(13) 6 . ? C43 N6 C37 82(2) 6 . ? C43 N6 C37 109(2) . . ? N6 N6 Pt3 77.4(7) 6 . ? C43 N6 Pt3 160(2) 6 . ? C43 N6 Pt3 134.4(18) . . ? C37 N6 Pt3 116.2(16) . . ? C45 N7 C45 130(3) . 2 ? C45 N7 C44 76.5(19) . 2 ? C45 N7 C44 77.9(19) 2 2 ? C45 N7 C44 77.9(19) . . ? C45 N7 C44 76.5(19) 2 . ? C44 N7 C44 116(3) 2 . ? C45 N7 Pt3 114.9(17) . . ? C45 N7 Pt3 114.9(17) 2 . ? C44 N7 Pt3 121.8(15) 2 . ? C44 N7 Pt3 121.8(15) . . ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 2.863 _refine_diff_density_min -3.439 _refine_diff_density_rms 0.217