data_[Pt(Tepy)2Te(PPh3)] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H23 N2 P Pt Te3' _chemical_formula_weight 996.34 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Te' 'Te' -0.5308 1.6751 '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 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.040(7) _cell_length_b 13.261(4) _cell_length_c 11.9426(11) _cell_angle_alpha 90.00 _cell_angle_beta 93.850(11) _cell_angle_gamma 90.00 _cell_volume 6169(2) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.6 _cell_measurement_theta_max 13.4 _exptl_crystal_description 'plate' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.146 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3632 _exptl_absorpt_coefficient_mu 7.400 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.1558 _exptl_absorpt_correction_T_max 0.5249 _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _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 AFC7S' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.63 _diffrn_reflns_number 8525 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0785 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 27.49 _reflns_number_total 7078 _reflns_number_gt 4589 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'WinAFC' _computing_cell_refinement 'WinAFC' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for windows' _computing_publication_material 'WinGX 1.70.01' _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^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000022(11) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7078 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0874 _refine_ls_R_factor_gt 0.0419 _refine_ls_wR_factor_ref 0.1082 _refine_ls_wR_factor_gt 0.0980 _refine_ls_goodness_of_fit_ref 0.933 _refine_ls_restrained_S_all 0.933 _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 0.643152(8) 0.18579(2) 0.14203(2) 0.03852(10) Uani 1 1 d . . . Te3 Te 0.660027(14) 0.12728(4) -0.05236(4) 0.04326(15) Uani 1 1 d . . . Te2 Te 0.703659(15) 0.15198(5) 0.23293(5) 0.05662(18) Uani 1 1 d . . . Te1 Te 0.579247(14) 0.20977(5) 0.07301(5) 0.05442(17) Uani 1 1 d . . . P1 P 0.62894(5) 0.26157(16) 0.30406(17) 0.0406(5) Uani 1 1 d . . . N1 N 0.60523(17) 0.1455(5) -0.1456(5) 0.0470(17) Uani 1 1 d . . . C8 C 0.5818(2) 0.1166(7) 0.3552(7) 0.056(2) Uani 1 1 d . . . H8 H 0.5997 0.0722 0.3443 0.068 Uiso 1 1 calc R . . N2 N 0.71773(17) 0.1097(5) -0.0050(5) 0.0495(17) Uani 1 1 d . . . C18 C 0.6574(2) 0.1660(7) 0.4990(7) 0.055(2) Uani 1 1 d . . . H18 H 0.6396 0.1194 0.4888 0.066 Uiso 1 1 calc R . . C12 C 0.5594(2) 0.2847(7) 0.3622(7) 0.055(2) Uani 1 1 d . . . H12 H 0.5623 0.3540 0.3554 0.066 Uiso 1 1 calc R . . C14 C 0.6856(2) 0.3163(7) 0.4481(7) 0.052(2) Uani 1 1 d . . . H14 H 0.6869 0.3724 0.4017 0.062 Uiso 1 1 calc R . . C9 C 0.5502(3) 0.0804(8) 0.3796(8) 0.071(3) Uani 1 1 d . . . H9 H 0.5470 0.0113 0.3865 0.085 Uiso 1 1 calc R . . C13 C 0.6586(2) 0.2480(6) 0.4278(6) 0.0432(19) Uani 1 1 d . . . C10 C 0.5232(2) 0.1448(9) 0.3942(8) 0.067(3) Uani 1 1 d . . . H10 H 0.5018 0.1194 0.4086 0.081 Uiso 1 1 calc R . . C15 C 0.7104(2) 0.3034(8) 0.5342(7) 0.060(2) Uani 1 1 d . . . H15 H 0.7282 0.3495 0.5453 0.072 Uiso 1 1 calc R . . C11 C 0.5283(3) 0.2467(9) 0.3872(8) 0.076(3) Uani 1 1 d . . . H11 H 0.5104 0.2906 0.3996 0.091 Uiso 1 1 calc R . . C3 C 0.6414(3) 0.5467(7) 0.1857(8) 0.065(3) Uani 1 1 d . . . H3 H 0.6491 0.5752 0.1209 0.078 Uiso 1 1 calc R . . C1 C 0.6275(2) 0.3987(6) 0.2901(6) 0.0415(18) Uani 1 1 d . . . C17 C 0.6827(3) 0.1530(8) 0.5858(7) 0.066(3) Uani 1 1 d . . . H17 H 0.6818 0.0966 0.6317 0.079 Uiso 1 1 calc R . . C6 C 0.6185(2) 0.4620(7) 0.3782(7) 0.058(2) Uani 1 1 d . . . H6 H 0.6109 0.4349 0.4440 0.069 Uiso 1 1 calc R . . C7 C 0.5869(2) 0.2210(7) 0.3467(6) 0.0443(19) Uani 1 1 d . . . C16 C 0.7082(2) 0.2202(8) 0.6047(7) 0.066(3) Uani 1 1 d . . . H16 H 0.7244 0.2112 0.6646 0.079 Uiso 1 1 calc R . . C2 C 0.6389(2) 0.4418(6) 0.1942(7) 0.048(2) Uani 1 1 d . . . H2 H 0.6449 0.4011 0.1352 0.058 Uiso 1 1 calc R . . C25 C 0.7686(2) 0.1113(7) 0.1135(8) 0.064(3) Uani 1 1 d . . . H25 H 0.7793 0.1162 0.1852 0.077 Uiso 1 1 calc R . . C4 C 0.6328(3) 0.6068(8) 0.2695(9) 0.076(3) Uani 1 1 d . . . H4 H 0.6350 0.6764 0.2630 0.091 Uiso 1 1 calc R . . C23 C 0.6035(3) 0.1232(8) -0.2563(7) 0.068(3) Uani 1 1 d . . . H23 H 0.6222 0.0919 -0.2856 0.082 Uiso 1 1 calc R . . C20 C 0.5485(3) 0.2132(10) -0.1683(8) 0.089(4) Uani 1 1 d . . . H20 H 0.5301 0.2455 -0.1382 0.107 Uiso 1 1 calc R . . C28 C 0.7370(2) 0.0898(7) -0.0930(8) 0.061(2) Uani 1 1 d . . . H28 H 0.7260 0.0799 -0.1636 0.073 Uiso 1 1 calc R . . C24 C 0.7336(2) 0.1196(6) 0.0974(7) 0.051(2) Uani 1 1 d . . . C19 C 0.57819(19) 0.1869(7) -0.1002(6) 0.049(2) Uani 1 1 d . . . C22 C 0.5756(3) 0.1445(12) -0.3268(9) 0.109(5) Uani 1 1 d . . . H22 H 0.5754 0.1295 -0.4030 0.131 Uiso 1 1 calc R . . C27 C 0.7716(2) 0.0838(8) -0.0822(8) 0.069(3) Uani 1 1 d . . . H27 H 0.7841 0.0720 -0.1445 0.083 Uiso 1 1 calc R . . C5 C 0.6210(3) 0.5658(7) 0.3646(9) 0.069(3) Uani 1 1 d . . . H5 H 0.6145 0.6083 0.4214 0.083 Uiso 1 1 calc R . . C26 C 0.7879(3) 0.0954(8) 0.0217(9) 0.075(3) Uani 1 1 d . . . H26 H 0.8117 0.0927 0.0308 0.090 Uiso 1 1 calc R . . C21 C 0.5478(4) 0.1891(14) -0.2818(9) 0.134(7) Uani 1 1 d . . . H21 H 0.5283 0.2033 -0.3280 0.161 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 0.03192(17) 0.04688(19) 0.03661(16) -0.00457(14) 0.00129(12) 0.00265(14) Te3 0.0396(3) 0.0522(3) 0.0379(3) -0.0054(2) 0.0021(2) 0.0046(2) Te2 0.0390(3) 0.0865(4) 0.0434(3) -0.0112(3) -0.0046(2) 0.0165(3) Te1 0.0317(3) 0.0830(4) 0.0481(3) -0.0098(3) -0.0003(2) 0.0035(3) P1 0.0341(11) 0.0488(12) 0.0393(10) -0.0029(9) 0.0047(8) 0.0052(9) N1 0.040(4) 0.062(4) 0.039(3) 0.006(3) 0.002(3) -0.010(3) C8 0.037(5) 0.069(6) 0.063(6) 0.002(5) 0.001(4) -0.002(4) N2 0.038(4) 0.061(4) 0.049(4) -0.009(3) -0.001(3) 0.008(3) C18 0.049(6) 0.066(6) 0.048(5) 0.002(4) -0.006(4) -0.001(4) C12 0.040(5) 0.069(6) 0.059(5) 0.005(5) 0.013(4) 0.014(4) C14 0.038(5) 0.067(6) 0.049(5) -0.005(4) 0.000(4) 0.005(4) C9 0.060(7) 0.072(7) 0.080(7) 0.002(6) -0.001(5) -0.009(6) C13 0.031(4) 0.058(5) 0.040(4) -0.005(4) 0.001(3) 0.008(4) C10 0.040(6) 0.100(8) 0.064(6) 0.002(6) 0.010(5) -0.013(6) C15 0.032(5) 0.086(7) 0.060(5) -0.012(5) -0.007(4) -0.002(5) C11 0.041(6) 0.106(9) 0.081(7) 0.002(6) 0.015(5) 0.018(6) C3 0.071(7) 0.055(6) 0.067(6) 0.005(5) -0.011(5) -0.011(5) C1 0.036(5) 0.050(5) 0.039(4) -0.006(4) 0.001(3) 0.001(4) C17 0.058(7) 0.083(7) 0.057(6) 0.015(5) -0.001(5) -0.001(6) C6 0.063(6) 0.064(6) 0.047(5) -0.017(4) 0.004(4) 0.009(5) C7 0.033(4) 0.064(5) 0.035(4) 0.002(4) -0.001(3) 0.001(4) C16 0.043(6) 0.102(8) 0.051(5) -0.006(5) -0.010(4) 0.006(6) C2 0.049(5) 0.051(5) 0.045(4) -0.009(4) 0.004(4) -0.002(4) C25 0.033(5) 0.093(7) 0.065(6) -0.016(5) -0.008(4) 0.014(5) C4 0.083(8) 0.060(6) 0.084(8) 0.003(6) -0.008(6) -0.004(6) C23 0.053(6) 0.105(8) 0.047(5) -0.007(5) 0.004(4) -0.015(6) C20 0.042(6) 0.166(12) 0.059(6) 0.007(7) -0.006(5) 0.029(7) C28 0.051(6) 0.077(6) 0.056(5) -0.010(5) 0.019(4) 0.006(5) C24 0.045(5) 0.054(5) 0.052(5) -0.005(4) -0.003(4) 0.011(4) C19 0.019(4) 0.080(6) 0.047(4) -0.007(4) -0.008(3) 0.001(4) C22 0.059(8) 0.209(15) 0.058(7) -0.013(8) -0.005(6) -0.005(9) C27 0.046(6) 0.089(7) 0.075(7) -0.015(6) 0.023(5) 0.010(5) C5 0.061(7) 0.059(6) 0.083(7) -0.036(6) -0.020(5) 0.014(5) C26 0.045(6) 0.089(7) 0.091(7) -0.019(6) 0.010(5) 0.020(5) C21 0.074(10) 0.27(2) 0.054(7) -0.002(10) -0.025(6) 0.011(12) _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 P1 2.282(2) . ? Pt1 Te2 2.5720(7) . ? Pt1 Te3 2.5752(6) . ? Pt1 Te1 2.5940(7) . ? Te3 N2 2.297(7) . ? Te3 N1 2.357(7) . ? Te2 C24 2.103(9) . ? Te1 C19 2.088(8) . ? P1 C13 1.825(8) . ? P1 C1 1.827(8) . ? P1 C7 1.833(8) . ? N1 C19 1.337(10) . ? N1 C23 1.353(10) . ? C8 C9 1.373(12) . ? C8 C7 1.403(12) . ? C8 H8 0.9300 . ? N2 C24 1.339(10) . ? N2 C28 1.360(10) . ? C18 C13 1.383(11) . ? C18 C17 1.393(11) . ? C18 H18 0.9300 . ? C12 C11 1.367(13) . ? C12 C7 1.386(11) . ? C12 H12 0.9300 . ? C14 C15 1.373(11) . ? C14 C13 1.399(11) . ? C14 H14 0.9300 . ? C9 C10 1.375(13) . ? C9 H9 0.9300 . ? C10 C11 1.370(14) . ? C10 H10 0.9300 . ? C15 C16 1.394(13) . ? C15 H15 0.9300 . ? C11 H11 0.9300 . ? C3 C4 1.339(13) . ? C3 C2 1.399(11) . ? C3 H3 0.9300 . ? C1 C2 1.380(10) . ? C1 C6 1.409(10) . ? C17 C16 1.347(13) . ? C17 H17 0.9300 . ? C6 C5 1.391(13) . ? C6 H6 0.9300 . ? C16 H16 0.9300 . ? C2 H2 0.9300 . ? C25 C24 1.373(11) . ? C25 C26 1.386(12) . ? C25 H25 0.9300 . ? C4 C5 1.368(14) . ? C4 H4 0.9300 . ? C23 C22 1.360(14) . ? C23 H23 0.9300 . ? C20 C21 1.392(15) . ? C20 C19 1.414(11) . ? C20 H20 0.9300 . ? C28 C27 1.349(12) . ? C28 H28 0.9300 . ? C22 C21 1.376(18) . ? C22 H22 0.9300 . ? C27 C26 1.364(13) . ? C27 H27 0.9300 . ? C5 H5 0.9300 . ? C26 H26 0.9300 . ? C21 H21 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pt1 Te2 89.29(6) . . ? P1 Pt1 Te3 171.40(6) . . ? Te2 Pt1 Te3 92.56(2) . . ? P1 Pt1 Te1 86.10(6) . . ? Te2 Pt1 Te1 172.74(2) . . ? Te3 Pt1 Te1 92.83(2) . . ? N2 Te3 N1 166.1(2) . . ? N2 Te3 Pt1 96.56(16) . . ? N1 Te3 Pt1 96.65(16) . . ? C24 Te2 Pt1 104.6(2) . . ? C19 Te1 Pt1 104.6(2) . . ? C13 P1 C1 100.7(4) . . ? C13 P1 C7 106.2(4) . . ? C1 P1 C7 107.2(4) . . ? C13 P1 Pt1 117.8(3) . . ? C1 P1 Pt1 111.6(3) . . ? C7 P1 Pt1 112.3(3) . . ? C19 N1 C23 119.8(7) . . ? C19 N1 Te3 124.5(5) . . ? C23 N1 Te3 115.1(6) . . ? C9 C8 C7 119.6(9) . . ? C9 C8 H8 120.2 . . ? C7 C8 H8 120.2 . . ? C24 N2 C28 118.6(8) . . ? C24 N2 Te3 126.9(6) . . ? C28 N2 Te3 114.5(6) . . ? C13 C18 C17 120.1(9) . . ? C13 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C11 C12 C7 120.7(9) . . ? C11 C12 H12 119.7 . . ? C7 C12 H12 119.7 . . ? C15 C14 C13 122.2(9) . . ? C15 C14 H14 118.9 . . ? C13 C14 H14 118.9 . . ? C8 C9 C10 121.0(10) . . ? C8 C9 H9 119.5 . . ? C10 C9 H9 119.5 . . ? C18 C13 C14 117.4(7) . . ? C18 C13 P1 121.9(6) . . ? C14 C13 P1 120.4(6) . . ? C11 C10 C9 119.4(9) . . ? C11 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? C14 C15 C16 118.9(9) . . ? C14 C15 H15 120.5 . . ? C16 C15 H15 120.5 . . ? C12 C11 C10 120.7(10) . . ? C12 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? C4 C3 C2 121.1(10) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C2 C1 C6 119.0(8) . . ? C2 C1 P1 118.6(6) . . ? C6 C1 P1 122.2(6) . . ? C16 C17 C18 121.6(9) . . ? C16 C17 H17 119.2 . . ? C18 C17 H17 119.2 . . ? C5 C6 C1 118.6(9) . . ? C5 C6 H6 120.7 . . ? C1 C6 H6 120.7 . . ? C12 C7 C8 118.5(8) . . ? C12 C7 P1 124.9(7) . . ? C8 C7 P1 116.4(6) . . ? C17 C16 C15 119.7(8) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C1 C2 C3 120.0(8) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C24 C25 C26 119.2(9) . . ? C24 C25 H25 120.4 . . ? C26 C25 H25 120.4 . . ? C3 C4 C5 119.9(10) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? N1 C23 C22 123.1(10) . . ? N1 C23 H23 118.5 . . ? C22 C23 H23 118.5 . . ? C21 C20 C19 117.8(10) . . ? C21 C20 H20 121.1 . . ? C19 C20 H20 121.1 . . ? C27 C28 N2 122.7(9) . . ? C27 C28 H28 118.7 . . ? N2 C28 H28 118.7 . . ? N2 C24 C25 121.0(8) . . ? N2 C24 Te2 118.4(6) . . ? C25 C24 Te2 120.5(6) . . ? N1 C19 C20 120.4(8) . . ? N1 C19 Te1 119.9(5) . . ? C20 C19 Te1 119.7(7) . . ? C23 C22 C21 117.8(11) . . ? C23 C22 H22 121.1 . . ? C21 C22 H22 121.1 . . ? C28 C27 C26 118.8(9) . . ? C28 C27 H27 120.6 . . ? C26 C27 H27 120.6 . . ? C4 C5 C6 121.4(9) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C27 C26 C25 119.5(9) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C22 C21 C20 121.0(11) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Pt1 Te3 N2 94.9(4) . . . . ? Te2 Pt1 Te3 N2 -7.33(18) . . . . ? Te1 Pt1 Te3 N2 177.54(18) . . . . ? P1 Pt1 Te3 N1 -80.8(4) . . . . ? Te2 Pt1 Te3 N1 176.97(16) . . . . ? Te1 Pt1 Te3 N1 1.84(17) . . . . ? P1 Pt1 Te2 C24 -162.9(2) . . . . ? Te3 Pt1 Te2 C24 8.7(2) . . . . ? Te1 Pt1 Te2 C24 146.5(3) . . . . ? P1 Pt1 Te1 C19 164.7(3) . . . . ? Te2 Pt1 Te1 C19 -144.6(3) . . . . ? Te3 Pt1 Te1 C19 -6.8(3) . . . . ? Te2 Pt1 P1 C13 -10.9(3) . . . . ? Te3 Pt1 P1 C13 -113.4(5) . . . . ? Te1 Pt1 P1 C13 163.4(3) . . . . ? Te2 Pt1 P1 C1 104.8(3) . . . . ? Te3 Pt1 P1 C1 2.3(5) . . . . ? Te1 Pt1 P1 C1 -80.8(3) . . . . ? Te2 Pt1 P1 C7 -134.7(3) . . . . ? Te3 Pt1 P1 C7 122.8(4) . . . . ? Te1 Pt1 P1 C7 39.7(3) . . . . ? N2 Te3 N1 C19 -154.9(9) . . . . ? Pt1 Te3 N1 C19 7.0(7) . . . . ? N2 Te3 N1 C23 16.4(14) . . . . ? Pt1 Te3 N1 C23 178.4(6) . . . . ? N1 Te3 N2 C24 167.5(9) . . . . ? Pt1 Te3 N2 C24 5.5(7) . . . . ? N1 Te3 N2 C28 -10.7(14) . . . . ? Pt1 Te3 N2 C28 -172.6(6) . . . . ? C7 C8 C9 C10 1.1(14) . . . . ? C17 C18 C13 C14 -0.9(12) . . . . ? C17 C18 C13 P1 173.4(7) . . . . ? C15 C14 C13 C18 0.6(12) . . . . ? C15 C14 C13 P1 -173.8(7) . . . . ? C1 P1 C13 C18 152.3(7) . . . . ? C7 P1 C13 C18 40.7(8) . . . . ? Pt1 P1 C13 C18 -86.1(7) . . . . ? C1 P1 C13 C14 -33.6(7) . . . . ? C7 P1 C13 C14 -145.2(7) . . . . ? Pt1 P1 C13 C14 88.0(7) . . . . ? C8 C9 C10 C11 -1.8(15) . . . . ? C13 C14 C15 C16 -0.9(13) . . . . ? C7 C12 C11 C10 -2.0(15) . . . . ? C9 C10 C11 C12 2.3(16) . . . . ? C13 P1 C1 C2 117.7(7) . . . . ? C7 P1 C1 C2 -131.5(6) . . . . ? Pt1 P1 C1 C2 -8.1(7) . . . . ? C13 P1 C1 C6 -55.8(8) . . . . ? C7 P1 C1 C6 55.0(8) . . . . ? Pt1 P1 C1 C6 178.3(6) . . . . ? C13 C18 C17 C16 1.7(15) . . . . ? C2 C1 C6 C5 0.7(13) . . . . ? P1 C1 C6 C5 174.2(7) . . . . ? C11 C12 C7 C8 1.2(13) . . . . ? C11 C12 C7 P1 175.8(7) . . . . ? C9 C8 C7 C12 -0.8(13) . . . . ? C9 C8 C7 P1 -175.8(7) . . . . ? C13 P1 C7 C12 108.3(7) . . . . ? C1 P1 C7 C12 1.3(8) . . . . ? Pt1 P1 C7 C12 -121.6(7) . . . . ? C13 P1 C7 C8 -77.0(7) . . . . ? C1 P1 C7 C8 176.0(6) . . . . ? Pt1 P1 C7 C8 53.0(7) . . . . ? C18 C17 C16 C15 -2.0(15) . . . . ? C14 C15 C16 C17 1.6(14) . . . . ? C6 C1 C2 C3 0.3(12) . . . . ? P1 C1 C2 C3 -173.5(7) . . . . ? C4 C3 C2 C1 -0.2(14) . . . . ? C2 C3 C4 C5 -0.9(16) . . . . ? C19 N1 C23 C22 2.6(16) . . . . ? Te3 N1 C23 C22 -169.2(10) . . . . ? C24 N2 C28 C27 -2.9(14) . . . . ? Te3 N2 C28 C27 175.5(8) . . . . ? C28 N2 C24 C25 0.8(13) . . . . ? Te3 N2 C24 C25 -177.3(7) . . . . ? C28 N2 C24 Te2 179.4(6) . . . . ? Te3 N2 C24 Te2 1.3(10) . . . . ? C26 C25 C24 N2 2.0(15) . . . . ? C26 C25 C24 Te2 -176.5(8) . . . . ? Pt1 Te2 C24 N2 -7.5(7) . . . . ? Pt1 Te2 C24 C25 171.0(7) . . . . ? C23 N1 C19 C20 -3.8(14) . . . . ? Te3 N1 C19 C20 167.2(8) . . . . ? C23 N1 C19 Te1 174.7(7) . . . . ? Te3 N1 C19 Te1 -14.3(10) . . . . ? C21 C20 C19 N1 3.6(17) . . . . ? C21 C20 C19 Te1 -174.8(10) . . . . ? Pt1 Te1 C19 N1 13.7(7) . . . . ? Pt1 Te1 C19 C20 -167.8(8) . . . . ? N1 C23 C22 C21 -1(2) . . . . ? N2 C28 C27 C26 1.9(16) . . . . ? C3 C4 C5 C6 1.9(16) . . . . ? C1 C6 C5 C4 -1.7(15) . . . . ? C28 C27 C26 C25 1.1(16) . . . . ? C24 C25 C26 C27 -3.0(16) . . . . ? C23 C22 C21 C20 1(2) . . . . ? C19 C20 C21 C22 -2(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.047 _refine_diff_density_min -1.182 _refine_diff_density_rms 0.191 #===end data_[Pt(TepyMe)2Te(PPh3)] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H33 N2 P Pt Te3' _chemical_formula_weight 1102.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0030 0.0020 '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' 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7030 8.3910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Te' 'Te' -0.5310 1.6750 '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' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.300(12) _cell_length_b 15.251(8) _cell_length_c 10.029(7) _cell_angle_alpha 107.38(3) _cell_angle_beta 99.51(6) _cell_angle_gamma 83.25(4) _cell_volume 1766(2) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 23 _cell_measurement_theta_min 3.7 _cell_measurement_theta_max 12.2 _exptl_crystal_description 'plate' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.073 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1024 _exptl_absorpt_coefficient_mu 6.473 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.2469 _exptl_absorpt_correction_T_max 0.7379 _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _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 AFC7S' _diffrn_measurement_method \w-2\q _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9796 _diffrn_reflns_av_R_equivalents 0.0507 _diffrn_reflns_av_sigmaI/netI 0.1676 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8092 _reflns_number_gt 3739 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'WinAFC' _computing_cell_refinement 'WinAFC' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for windows' _computing_publication_material 'WinGX 1.70.01' _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^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8092 _refine_ls_number_parameters 390 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1775 _refine_ls_R_factor_gt 0.0562 _refine_ls_wR_factor_ref 0.1628 _refine_ls_wR_factor_gt 0.1249 _refine_ls_goodness_of_fit_ref 0.951 _refine_ls_restrained_S_all 0.951 _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 N2 N 0.5019(9) 0.0426(9) 0.3050(14) 0.058(3) Uani 1 1 d . . . C13 C 0.0796(10) 0.2922(9) 0.4690(12) 0.039(3) Uani 1 1 d . . . N1 N 0.2449(9) -0.0314(7) -0.0971(11) 0.050(3) Uani 1 1 d . . . C1 C 0.0156(10) 0.3401(10) 0.2146(15) 0.054(4) Uani 1 1 d . . . C19 C 0.1461(10) 0.0062(10) -0.1339(14) 0.046(3) Uani 1 1 d . . . C20 C 0.0829(11) -0.0346(10) -0.2613(14) 0.051(4) Uani 1 1 d . . . C18 C -0.0115(12) 0.3487(9) 0.5180(15) 0.059(4) Uani 1 1 d . . . H18 H -0.0455 0.3913 0.4717 0.071 Uiso 1 1 calc R . . C8 C 0.2854(11) 0.4228(10) 0.3016(16) 0.057(4) Uani 1 1 d . . . H8 H 0.2865 0.3842 0.2103 0.069 Uiso 1 1 calc R . . C14 C 0.1243(10) 0.2267(10) 0.5360(13) 0.049(4) Uani 1 1 d . . . H14 H 0.1826 0.1858 0.5025 0.059 Uiso 1 1 calc R . . C7 C 0.2186(10) 0.4053(9) 0.3886(15) 0.047(3) Uani 1 1 d . . . C2 C 0.0130(12) 0.4168(11) 0.1658(15) 0.064(4) Uani 1 1 d . . . H2 H 0.0743 0.4514 0.1880 0.077 Uiso 1 1 calc R . . C15 C 0.0832(12) 0.2219(10) 0.6507(15) 0.055(4) Uani 1 1 d . . . H15 H 0.1173 0.1799 0.6981 0.066 Uiso 1 1 calc R . . C16 C -0.0067(12) 0.2767(11) 0.6994(16) 0.062(4) Uani 1 1 d . . . H16 H -0.0367 0.2700 0.7748 0.075 Uiso 1 1 calc R . . C6 C -0.0759(10) 0.2888(10) 0.1717(15) 0.056(4) Uani 1 1 d . . . H6 H -0.0747 0.2357 0.1995 0.067 Uiso 1 1 calc R . . C17 C -0.0507(13) 0.3420(11) 0.6322(17) 0.069(4) Uani 1 1 d . . . H17 H -0.1090 0.3825 0.6665 0.083 Uiso 1 1 calc R . . C21 C 0.1290(13) -0.1132(11) -0.3493(18) 0.067(4) Uani 1 1 d . . . H21 H 0.0903 -0.1407 -0.4370 0.081 Uiso 1 1 calc R . . C24 C -0.0316(11) 0.0052(12) -0.3042(15) 0.071(5) Uani 1 1 d . . . H24A H -0.0571 -0.0269 -0.4003 0.107 Uiso 1 1 calc R . . H24B H -0.0290 0.0693 -0.2955 0.107 Uiso 1 1 calc R . . H24C H -0.0812 -0.0017 -0.2441 0.107 Uiso 1 1 calc R . . C23 C 0.2875(12) -0.1104(10) -0.1802(18) 0.065(4) Uani 1 1 d . . . H23 H 0.3555 -0.1367 -0.1492 0.078 Uiso 1 1 calc R . . C22 C 0.2327(13) -0.1519(11) -0.3082(17) 0.070(5) Uani 1 1 d . . . H22 H 0.2635 -0.2049 -0.3672 0.084 Uiso 1 1 calc R . . C3 C -0.0828(14) 0.4420(14) 0.0826(19) 0.085(6) Uani 1 1 d . . . H3 H -0.0857 0.4947 0.0534 0.102 Uiso 1 1 calc R . . C4 C -0.1687(14) 0.3907(15) 0.046(2) 0.091(6) Uani 1 1 d . . . H4 H -0.2308 0.4071 -0.0105 0.109 Uiso 1 1 calc R . . C27 C 0.6735(13) 0.0356(15) 0.516(2) 0.083(6) Uani 1 1 d . . . H27 H 0.7315 0.0325 0.5871 0.099 Uiso 1 1 calc R . . C12 C 0.2196(11) 0.4623(9) 0.5223(16) 0.054(4) Uani 1 1 d . . . H12 H 0.1743 0.4515 0.5805 0.065 Uiso 1 1 calc R . . C26 C 0.5997(12) 0.1175(11) 0.5272(18) 0.066(4) Uani 1 1 d . . . C11 C 0.2856(14) 0.5353(11) 0.574(2) 0.082(5) Uani 1 1 d . . . H11 H 0.2864 0.5722 0.6669 0.099 Uiso 1 1 calc R . . C28 C 0.6564(13) -0.0355(17) 0.401(2) 0.097(7) Uani 1 1 d . . . H28 H 0.7031 -0.0889 0.3930 0.117 Uiso 1 1 calc R . . C9 C 0.3501(12) 0.4972(11) 0.350(2) 0.074(5) Uani 1 1 d . . . H9 H 0.3931 0.5097 0.2906 0.089 Uiso 1 1 calc R . . C25 C 0.5153(10) 0.1164(13) 0.4161(18) 0.065(5) Uani 1 1 d . . . C10 C 0.3507(13) 0.5529(11) 0.486(2) 0.082(6) Uani 1 1 d . . . H10 H 0.3949 0.6024 0.5194 0.099 Uiso 1 1 calc R . . C5 C -0.1673(12) 0.3128(13) 0.0908(17) 0.077(5) Uani 1 1 d . . . H5 H -0.2282 0.2775 0.0657 0.092 Uiso 1 1 calc R . . C30 C 0.6185(13) 0.1981(16) 0.652(2) 0.102(7) Uani 1 1 d . . . H30A H 0.6036 0.2534 0.6228 0.154 Uiso 1 1 calc R . . H30B H 0.6939 0.1943 0.6949 0.154 Uiso 1 1 calc R . . H30C H 0.5701 0.1989 0.7180 0.154 Uiso 1 1 calc R . . C29 C 0.5720(13) -0.0322(14) 0.295(2) 0.087(6) Uani 1 1 d . . . H29 H 0.5634 -0.0824 0.2146 0.104 Uiso 1 1 calc R . . C1S C 0.334(2) 0.2826(16) 0.917(3) 0.104(7) Uani 1 1 d . . . H1S H 0.2720 0.2502 0.9073 0.125 Uiso 1 1 calc R . . C2S C 0.331(2) 0.3398(19) 0.845(3) 0.122(9) Uani 1 1 d . . . H2S H 0.2685 0.3481 0.7831 0.147 Uiso 1 1 calc R . . C3S C 0.420(3) 0.3879(16) 0.858(3) 0.131(9) Uani 1 1 d . . . H3S H 0.4190 0.4278 0.8039 0.157 Uiso 1 1 calc R . . C4S C 0.424(2) 0.2686(14) 1.008(2) 0.092(6) Uani 1 1 d . . . H4S H 0.4258 0.2243 1.0548 0.110 Uiso 1 1 calc R . . C5S C 0.5088(18) 0.3167(16) 1.029(3) 0.105(7) Uani 1 1 d . . . H5S H 0.5681 0.3099 1.0965 0.126 Uiso 1 1 calc R . . C6S C 0.5122(19) 0.3779(18) 0.952(4) 0.162(14) Uani 1 1 d . . . H6S H 0.5738 0.4108 0.9641 0.194 Uiso 1 1 calc R . . Pt1 Pt 0.24395(4) 0.17283(4) 0.21487(6) 0.03960(16) Uani 1 1 d . . . Te3 Te 0.36104(7) 0.02347(6) 0.11581(11) 0.0500(3) Uani 1 1 d . . . Te1 Te 0.08805(7) 0.12880(6) 0.00452(10) 0.0492(3) Uani 1 1 d . . . Te2 Te 0.40291(7) 0.23256(7) 0.41884(10) 0.0548(3) Uani 1 1 d . . . P1 P 0.1392(2) 0.3016(2) 0.3176(4) 0.0388(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N2 0.050(7) 0.053(8) 0.074(9) 0.034(7) 0.001(7) 0.014(6) C13 0.044(7) 0.047(8) 0.028(7) 0.010(6) 0.012(6) 0.000(6) N1 0.068(8) 0.040(7) 0.043(7) 0.009(6) 0.014(6) -0.003(6) C1 0.037(7) 0.072(10) 0.059(9) 0.028(8) 0.020(7) 0.022(7) C19 0.042(7) 0.059(9) 0.050(9) 0.030(7) 0.017(7) -0.006(6) C20 0.055(8) 0.060(10) 0.037(8) 0.007(7) 0.003(7) -0.017(7) C18 0.082(10) 0.042(8) 0.057(9) 0.017(7) 0.030(8) 0.021(7) C8 0.058(9) 0.055(10) 0.061(10) 0.012(8) 0.022(8) -0.009(7) C14 0.033(6) 0.079(11) 0.041(8) 0.028(8) -0.003(6) -0.006(6) C7 0.042(7) 0.040(8) 0.058(9) 0.021(7) 0.006(7) 0.013(6) C2 0.059(9) 0.072(11) 0.065(10) 0.037(9) 0.008(8) 0.023(8) C15 0.071(9) 0.046(9) 0.055(9) 0.022(7) 0.019(8) 0.002(7) C16 0.076(10) 0.062(10) 0.056(10) 0.011(8) 0.029(8) -0.021(8) C6 0.040(7) 0.054(9) 0.069(10) 0.015(8) 0.012(7) 0.010(6) C17 0.073(10) 0.068(11) 0.070(11) 0.013(9) 0.045(9) 0.011(8) C21 0.077(11) 0.057(10) 0.067(11) 0.009(9) 0.019(9) -0.014(9) C24 0.060(9) 0.106(14) 0.042(9) 0.014(9) -0.010(8) -0.026(9) C23 0.059(9) 0.047(9) 0.083(12) 0.010(9) 0.016(9) 0.005(7) C22 0.076(11) 0.062(11) 0.064(11) -0.005(9) 0.031(9) -0.003(9) C3 0.077(12) 0.108(15) 0.082(13) 0.060(12) -0.001(10) 0.017(11) C4 0.062(11) 0.123(18) 0.098(15) 0.066(14) -0.001(11) 0.028(11) C27 0.051(10) 0.132(18) 0.086(14) 0.075(14) -0.001(10) 0.010(11) C12 0.048(8) 0.045(8) 0.064(10) 0.012(8) -0.002(7) 0.000(6) C26 0.052(9) 0.066(11) 0.073(11) 0.020(9) -0.001(8) 0.007(8) C11 0.079(12) 0.054(11) 0.092(14) -0.009(10) 0.006(11) -0.004(9) C28 0.042(9) 0.15(2) 0.117(17) 0.085(17) -0.003(11) 0.024(11) C9 0.058(9) 0.058(11) 0.120(16) 0.036(11) 0.041(10) 0.004(8) C25 0.025(7) 0.106(14) 0.079(12) 0.055(11) 0.009(7) 0.012(7) C10 0.056(10) 0.039(9) 0.146(19) 0.017(11) 0.008(11) -0.012(7) C5 0.044(8) 0.101(14) 0.074(12) 0.019(11) 0.007(8) 0.021(8) C30 0.049(10) 0.16(2) 0.094(15) 0.052(15) 0.001(10) 0.020(11) C29 0.069(11) 0.105(15) 0.087(14) 0.035(12) 0.025(10) 0.031(10) C1S 0.109(18) 0.079(16) 0.102(18) -0.014(13) 0.007(15) -0.034(13) C2S 0.13(2) 0.10(2) 0.104(19) 0.011(16) -0.028(16) -0.002(17) C3S 0.16(2) 0.080(17) 0.18(3) 0.063(18) 0.05(2) -0.015(18) C4S 0.116(17) 0.082(15) 0.089(15) 0.038(12) 0.033(14) 0.007(13) C5S 0.090(16) 0.072(15) 0.13(2) 0.010(14) 0.013(14) 0.009(12) C6S 0.066(14) 0.10(2) 0.31(5) 0.04(2) 0.03(2) -0.018(13) Pt1 0.0349(3) 0.0393(3) 0.0456(3) 0.0160(2) 0.0081(2) 0.0074(2) Te3 0.0434(5) 0.0449(6) 0.0629(6) 0.0181(5) 0.0164(4) 0.0129(4) Te1 0.0439(5) 0.0498(6) 0.0491(6) 0.0130(5) 0.0019(4) 0.0064(4) Te2 0.0392(5) 0.0593(6) 0.0590(6) 0.0150(5) -0.0027(4) 0.0059(4) P1 0.0363(17) 0.0361(19) 0.045(2) 0.0153(16) 0.0101(15) 0.0080(14) _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 N2 C25 1.33(2) . ? N2 C29 1.336(19) . ? N2 Te3 2.321(12) . ? C13 C14 1.379(17) . ? C13 C18 1.393(17) . ? C13 P1 1.840(12) . ? N1 C19 1.325(15) . ? N1 C23 1.348(17) . ? N1 Te3 2.346(11) . ? C1 C6 1.382(19) . ? C1 C2 1.393(19) . ? C1 P1 1.832(13) . ? C19 C20 1.391(18) . ? C19 Te1 2.097(14) . ? C20 C21 1.38(2) . ? C20 C24 1.513(19) . ? C18 C17 1.349(19) . ? C18 H18 0.9300 . ? C8 C9 1.38(2) . ? C8 C7 1.390(18) . ? C8 H8 0.9300 . ? C14 C15 1.355(18) . ? C14 H14 0.9300 . ? C7 C12 1.362(19) . ? C7 P1 1.851(14) . ? C2 C3 1.412(19) . ? C2 H2 0.9300 . ? C15 C16 1.370(19) . ? C15 H15 0.9300 . ? C16 C17 1.38(2) . ? C16 H16 0.9300 . ? C6 C5 1.354(18) . ? C6 H6 0.9300 . ? C17 H17 0.9300 . ? C21 C22 1.39(2) . ? C21 H21 0.9300 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C23 C22 1.35(2) . ? C23 H23 0.9300 . ? C22 H22 0.9300 . ? C3 C4 1.33(2) . ? C3 H3 0.9300 . ? C4 C5 1.39(2) . ? C4 H4 0.9300 . ? C27 C28 1.33(3) . ? C27 C26 1.44(2) . ? C27 H27 0.9300 . ? C12 C11 1.38(2) . ? C12 H12 0.9300 . ? C26 C25 1.39(2) . ? C26 C30 1.47(2) . ? C11 C10 1.38(2) . ? C11 H11 0.9300 . ? C28 C29 1.37(2) . ? C28 H28 0.9300 . ? C9 C10 1.38(2) . ? C9 H9 0.9300 . ? C25 Te2 2.112(15) . ? C10 H10 0.9300 . ? C5 H5 0.9300 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C29 H29 0.9300 . ? C1S C2S 1.29(3) . ? C1S C4S 1.35(3) . ? C1S H1S 0.9300 . ? C2S C3S 1.35(3) . ? C2S H2S 0.9300 . ? C3S C6S 1.37(3) . ? C3S H3S 0.9300 . ? C4S C5S 1.29(3) . ? C4S H4S 0.9300 . ? C5S C6S 1.38(4) . ? C5S H5S 0.9300 . ? C6S H6S 0.9300 . ? Pt1 P1 2.283(3) . ? Pt1 Te3 2.5690(19) . ? Pt1 Te1 2.588(3) . ? Pt1 Te2 2.612(3) . ? 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 C25 N2 C29 120.7(14) . . ? C25 N2 Te3 127.0(9) . . ? C29 N2 Te3 112.3(12) . . ? C14 C13 C18 118.1(12) . . ? C14 C13 P1 119.8(9) . . ? C18 C13 P1 122.1(10) . . ? C19 N1 C23 121.7(12) . . ? C19 N1 Te3 126.0(9) . . ? C23 N1 Te3 112.3(9) . . ? C6 C1 C2 117.1(13) . . ? C6 C1 P1 120.7(11) . . ? C2 C1 P1 121.9(11) . . ? N1 C19 C20 120.8(13) . . ? N1 C19 Te1 118.3(10) . . ? C20 C19 Te1 120.9(10) . . ? C21 C20 C19 117.4(14) . . ? C21 C20 C24 120.6(13) . . ? C19 C20 C24 122.0(13) . . ? C17 C18 C13 120.4(13) . . ? C17 C18 H18 119.8 . . ? C13 C18 H18 119.8 . . ? C9 C8 C7 120.4(15) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C15 C14 C13 119.9(13) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C12 C7 C8 118.5(13) . . ? C12 C7 P1 123.9(11) . . ? C8 C7 P1 117.4(11) . . ? C1 C2 C3 119.9(16) . . ? C1 C2 H2 120.1 . . ? C3 C2 H2 120.1 . . ? C14 C15 C16 122.4(14) . . ? C14 C15 H15 118.8 . . ? C16 C15 H15 118.8 . . ? C15 C16 C17 117.2(13) . . ? C15 C16 H16 121.4 . . ? C17 C16 H16 121.4 . . ? C5 C6 C1 122.7(15) . . ? C5 C6 H6 118.7 . . ? C1 C6 H6 118.7 . . ? C18 C17 C16 121.7(14) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C20 C21 C22 120.8(15) . . ? C20 C21 H21 119.6 . . ? C22 C21 H21 119.6 . . ? C20 C24 H24A 109.5 . . ? C20 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C20 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N1 C23 C22 120.8(14) . . ? N1 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C23 C22 C21 118.4(15) . . ? C23 C22 H22 120.8 . . ? C21 C22 H22 120.8 . . ? C4 C3 C2 120.2(17) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 121.0(16) . . ? C3 C4 H4 119.5 . . ? C5 C4 H4 119.5 . . ? C28 C27 C26 118.3(16) . . ? C28 C27 H27 120.8 . . ? C26 C27 H27 120.8 . . ? C7 C12 C11 122.2(16) . . ? C7 C12 H12 118.9 . . ? C11 C12 H12 118.9 . . ? C25 C26 C27 117.1(16) . . ? C25 C26 C30 123.4(15) . . ? C27 C26 C30 119.4(15) . . ? C12 C11 C10 118.8(17) . . ? C12 C11 H11 120.6 . . ? C10 C11 H11 120.6 . . ? C27 C28 C29 121.8(19) . . ? C27 C28 H28 119.1 . . ? C29 C28 H28 119.1 . . ? C10 C9 C8 119.8(15) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? N2 C25 C26 121.6(14) . . ? N2 C25 Te2 117.6(10) . . ? C26 C25 Te2 120.8(14) . . ? C9 C10 C11 120.2(15) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C6 C5 C4 119.1(17) . . ? C6 C5 H5 120.5 . . ? C4 C5 H5 120.5 . . ? C26 C30 H30A 109.5 . . ? C26 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C26 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N2 C29 C28 120.4(19) . . ? N2 C29 H29 119.8 . . ? C28 C29 H29 119.8 . . ? C2S C1S C4S 121(2) . . ? C2S C1S H1S 119.3 . . ? C4S C1S H1S 119.3 . . ? C1S C2S C3S 120(3) . . ? C1S C2S H2S 119.9 . . ? C3S C2S H2S 119.9 . . ? C2S C3S C6S 120(2) . . ? C2S C3S H3S 119.9 . . ? C6S C3S H3S 119.9 . . ? C5S C4S C1S 120(2) . . ? C5S C4S H4S 119.9 . . ? C1S C4S H4S 119.9 . . ? C4S C5S C6S 121(2) . . ? C4S C5S H5S 119.5 . . ? C6S C5S H5S 119.5 . . ? C3S C6S C5S 117(2) . . ? C3S C6S H6S 121.6 . . ? C5S C6S H6S 121.6 . . ? P1 Pt1 Te3 175.56(9) . . ? P1 Pt1 Te1 90.40(10) . . ? Te3 Pt1 Te1 91.59(6) . . ? P1 Pt1 Te2 86.99(10) . . ? Te3 Pt1 Te2 91.40(7) . . ? Te1 Pt1 Te2 173.99(4) . . ? N2 Te3 N1 165.4(4) . . ? N2 Te3 Pt1 97.1(3) . . ? N1 Te3 Pt1 97.5(3) . . ? C19 Te1 Pt1 106.4(4) . . ? C25 Te2 Pt1 104.8(5) . . ? C1 P1 C13 100.5(6) . . ? C1 P1 C7 103.6(6) . . ? C13 P1 C7 104.6(6) . . ? C1 P1 Pt1 119.7(5) . . ? C13 P1 Pt1 113.6(4) . . ? C7 P1 Pt1 113.0(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C23 N1 C19 C20 -1(2) . . . . ? Te3 N1 C19 C20 -177.7(9) . . . . ? C23 N1 C19 Te1 179.7(10) . . . . ? Te3 N1 C19 Te1 2.6(14) . . . . ? N1 C19 C20 C21 -2(2) . . . . ? Te1 C19 C20 C21 177.4(10) . . . . ? N1 C19 C20 C24 178.1(12) . . . . ? Te1 C19 C20 C24 -2.1(18) . . . . ? C14 C13 C18 C17 3(2) . . . . ? P1 C13 C18 C17 -177.7(12) . . . . ? C18 C13 C14 C15 -3(2) . . . . ? P1 C13 C14 C15 177.5(10) . . . . ? C9 C8 C7 C12 -1(2) . . . . ? C9 C8 C7 P1 -177.6(11) . . . . ? C6 C1 C2 C3 3(2) . . . . ? P1 C1 C2 C3 177.8(12) . . . . ? C13 C14 C15 C16 4(2) . . . . ? C14 C15 C16 C17 -4(2) . . . . ? C2 C1 C6 C5 -3(2) . . . . ? P1 C1 C6 C5 -177.3(12) . . . . ? C13 C18 C17 C16 -3(3) . . . . ? C15 C16 C17 C18 4(2) . . . . ? C19 C20 C21 C22 3(2) . . . . ? C24 C20 C21 C22 -177.7(14) . . . . ? C19 N1 C23 C22 3(2) . . . . ? Te3 N1 C23 C22 -179.3(12) . . . . ? N1 C23 C22 C21 -3(2) . . . . ? C20 C21 C22 C23 0(2) . . . . ? C1 C2 C3 C4 -3(3) . . . . ? C2 C3 C4 C5 1(3) . . . . ? C8 C7 C12 C11 -1(2) . . . . ? P1 C7 C12 C11 175.5(11) . . . . ? C28 C27 C26 C25 0(3) . . . . ? C28 C27 C26 C30 -178.5(18) . . . . ? C7 C12 C11 C10 2(2) . . . . ? C26 C27 C28 C29 0(3) . . . . ? C7 C8 C9 C10 2(2) . . . . ? C29 N2 C25 C26 -2(2) . . . . ? Te3 N2 C25 C26 176.1(11) . . . . ? C29 N2 C25 Te2 178.0(12) . . . . ? Te3 N2 C25 Te2 -3.7(17) . . . . ? C27 C26 C25 N2 1(2) . . . . ? C30 C26 C25 N2 179.3(16) . . . . ? C27 C26 C25 Te2 -179.3(12) . . . . ? C30 C26 C25 Te2 -1(2) . . . . ? C8 C9 C10 C11 -1(2) . . . . ? C12 C11 C10 C9 -1(3) . . . . ? C1 C6 C5 C4 2(2) . . . . ? C3 C4 C5 C6 -1(3) . . . . ? C25 N2 C29 C28 3(3) . . . . ? Te3 N2 C29 C28 -175.9(14) . . . . ? C27 C28 C29 N2 -2(3) . . . . ? C4S C1S C2S C3S 0(4) . . . . ? C1S C2S C3S C6S -2(4) . . . . ? C2S C1S C4S C5S 4(4) . . . . ? C1S C4S C5S C6S -5(4) . . . . ? C2S C3S C6S C5S 1(4) . . . . ? C4S C5S C6S C3S 3(4) . . . . ? C25 N2 Te3 N1 175.5(13) . . . . ? C29 N2 Te3 N1 -6(2) . . . . ? C25 N2 Te3 Pt1 -6.9(13) . . . . ? C29 N2 Te3 Pt1 171.5(11) . . . . ? C19 N1 Te3 N2 171.8(14) . . . . ? C23 N1 Te3 N2 -5(2) . . . . ? C19 N1 Te3 Pt1 -5.7(10) . . . . ? C23 N1 Te3 Pt1 177.0(9) . . . . ? P1 Pt1 Te3 N2 -58.2(12) . . . . ? Te1 Pt1 Te3 N2 -174.7(3) . . . . ? Te2 Pt1 Te3 N2 10.5(3) . . . . ? P1 Pt1 Te3 N1 121.2(12) . . . . ? Te1 Pt1 Te3 N1 4.7(3) . . . . ? Te2 Pt1 Te3 N1 -170.1(3) . . . . ? N1 C19 Te1 Pt1 2.0(10) . . . . ? C20 C19 Te1 Pt1 -177.7(9) . . . . ? P1 Pt1 Te1 C19 179.5(3) . . . . ? Te3 Pt1 Te1 C19 -4.5(3) . . . . ? Te2 Pt1 Te1 C19 115.3(5) . . . . ? N2 C25 Te2 Pt1 12.3(12) . . . . ? C26 C25 Te2 Pt1 -167.4(11) . . . . ? P1 Pt1 Te2 C25 162.7(4) . . . . ? Te3 Pt1 Te2 C25 -13.1(4) . . . . ? Te1 Pt1 Te2 C25 -132.9(5) . . . . ? C6 C1 P1 C13 -56.9(13) . . . . ? C2 C1 P1 C13 128.9(12) . . . . ? C6 C1 P1 C7 -164.9(12) . . . . ? C2 C1 P1 C7 20.9(14) . . . . ? C6 C1 P1 Pt1 68.2(12) . . . . ? C2 C1 P1 Pt1 -106.0(12) . . . . ? C14 C13 P1 C1 148.3(11) . . . . ? C18 C13 P1 C1 -30.7(13) . . . . ? C14 C13 P1 C7 -104.5(11) . . . . ? C18 C13 P1 C7 76.5(12) . . . . ? C14 C13 P1 Pt1 19.2(12) . . . . ? C18 C13 P1 Pt1 -159.8(10) . . . . ? C12 C7 P1 C1 100.0(11) . . . . ? C8 C7 P1 C1 -83.5(11) . . . . ? C12 C7 P1 C13 -4.9(12) . . . . ? C8 C7 P1 C13 171.6(10) . . . . ? C12 C7 P1 Pt1 -129.0(10) . . . . ? C8 C7 P1 Pt1 47.5(11) . . . . ? Te3 Pt1 P1 C1 -129.8(12) . . . . ? Te1 Pt1 P1 C1 -13.2(6) . . . . ? Te2 Pt1 P1 C1 161.4(6) . . . . ? Te3 Pt1 P1 C13 -11.2(13) . . . . ? Te1 Pt1 P1 C13 105.4(4) . . . . ? Te2 Pt1 P1 C13 -80.0(4) . . . . ? Te3 Pt1 P1 C7 107.8(12) . . . . ? Te1 Pt1 P1 C7 -135.6(5) . . . . ? Te2 Pt1 P1 C7 39.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.603 _refine_diff_density_min -1.829 _refine_diff_density_rms 0.238