data_test _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H12.25 N Te' _chemical_formula_sum 'C13 H12.25 N Te' _chemical_formula_weight 310.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Te' 'Te' -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 42/n m c' _symmetry_space_group_name_Hall '-P 4ac 2a' _symmetry_Int_Tables_number 137 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y, -z' '-x, y+1/2, -z' '-y, -x, -z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' '-y+1/2, x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x-1/2, y, z' 'x, -y-1/2, z' 'y, x, z-1/2' '-y-1/2, -x-1/2, z-1/2' '-y, x-1/2, -z-1/2' 'y-1/2, -x, -z-1/2' _cell_length_a 21.3517(6) _cell_length_b 21.3517(6) _cell_length_c 16.3004(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7431.3(4) _cell_formula_units_Z 16 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.109 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2388 _exptl_absorpt_coefficient_mu 12.455 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.1178 _exptl_absorpt_correction_T_max 0.3689 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Bruker TXS fine-focus rotating anode' _diffrn_radiation_monochromator 'Bruker Helios multilayer confocal mirror' _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44813 _diffrn_reflns_av_R_equivalents 0.0485 _diffrn_reflns_av_sigmaI/netI 0.0294 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 4.95 _diffrn_reflns_theta_max 69.05 _reflns_number_total 3572 _reflns_number_gt 3161 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009) ; _computing_publication_material ;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009) ; _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^)+(0.1350P)^2^+5.5530P] 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 3572 _refine_ls_number_parameters 233 _refine_ls_number_restraints 331 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0650 _refine_ls_wR_factor_ref 0.2118 _refine_ls_wR_factor_gt 0.2054 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.013 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.023 0.730 0.095 3265 343 ' ' _platon_squeeze_details ; ; 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 N1 N 0.7500 0.1588(3) 0.2513(4) 0.0901(16) Uani 1 2 d S . . H1 H 0.7500 0.1968 0.2302 0.108 Uiso 0.50 2 calc SPR . . C1 C 0.6977(2) 0.1242(2) 0.2705(3) 0.0847(12) Uani 1 1 d . . . C2 C 0.7171(2) 0.0676(2) 0.3117(3) 0.0849(12) Uani 1 1 d . . . C3 C 0.6832(3) 0.0219(3) 0.3525(3) 0.0960(16) Uani 1 1 d . . . C4 C 0.7178(3) -0.0246(3) 0.3906(4) 0.1008(16) Uani 1 1 d . . . H2 H 0.6964 -0.0576 0.4176 0.121 Uiso 1 1 calc R . . N2 N 0.63925(19) 0.13925(19) 0.2500 0.0913(16) Uani 1 2 d S . . Te1A Te 0.58452(3) 0.03064(3) 0.36419(5) 0.0591(8) Uani 0.401(8) 1 d PU A 1 Te1B Te 0.58592(12) 0.02710(18) 0.3570(3) 0.261(5) Uani 0.599(8) 1 d PDU A 2 C5A C 0.5789(3) -0.0349(4) 0.4618(6) 0.053(2) Uani 0.401(8) 1 d PDU A 1 C5B C 0.5778(5) -0.0363(11) 0.4548(15) 0.217(10) Uani 0.599(8) 1 d PDU A 2 C6A C 0.5834(3) -0.0126(5) 0.5429(6) 0.059(2) Uani 0.401(8) 1 d PDU A 1 C7A C 0.5774(4) -0.0536(5) 0.6074(6) 0.062(2) Uani 0.401(8) 1 d PDU A 1 H3 H 0.5812 -0.0382 0.6619 0.075 Uiso 0.401(8) 1 calc PR A 1 C8A C 0.5660(6) -0.1163(5) 0.5952(6) 0.069(3) Uani 0.401(8) 1 d PDU A 1 C9A C 0.5639(8) -0.1387(6) 0.5161(7) 0.084(4) Uani 0.401(8) 1 d PDU A 1 H4 H 0.5590 -0.1823 0.5070 0.101 Uiso 0.401(8) 1 calc PR A 1 C8B C 0.5659(14) -0.1229(12) 0.5800(15) 0.228(10) Uani 0.599(8) 1 d PDU A 2 C9B C 0.5579(15) -0.1392(12) 0.4990(15) 0.229(10) Uani 0.599(8) 1 d PDU A 2 H5 H 0.5466 -0.1812 0.4867 0.275 Uiso 0.599(8) 1 calc PR A 2 C10A C 0.5689(7) -0.0982(5) 0.4486(6) 0.075(3) Uani 0.401(8) 1 d PDU A 1 C10B C 0.5656(15) -0.0976(13) 0.4341(15) 0.242(10) Uani 0.599(8) 1 d PDU A 2 C11A C 0.5944(10) 0.0549(6) 0.5650(11) 0.098(5) Uani 0.401(8) 1 d PDU A 1 H6 H 0.5623 0.0811 0.5390 0.146 Uiso 0.401(8) 1 calc PR A 1 H7 H 0.6359 0.0678 0.5456 0.146 Uiso 0.401(8) 1 calc PR A 1 H8 H 0.5922 0.0599 0.6247 0.146 Uiso 0.401(8) 1 calc PR A 1 C11B C 0.6009(17) 0.0510(12) 0.555(3) 0.263(16) Uani 0.599(8) 1 d PDU A 2 H28 H 0.6021 0.0751 0.5040 0.395 Uiso 0.599(8) 1 calc PR A 2 H29 H 0.6418 0.0533 0.5823 0.395 Uiso 0.599(8) 1 calc PR A 2 H30 H 0.5687 0.0683 0.5915 0.395 Uiso 0.599(8) 1 calc PR A 2 C12A C 0.5592(9) -0.1601(8) 0.6678(9) 0.096(4) Uani 0.401(8) 1 d PDU A 1 H12 H 0.5798 -0.2000 0.6555 0.144 Uiso 0.401(8) 1 calc PR A 1 H13 H 0.5147 -0.1675 0.6787 0.144 Uiso 0.401(8) 1 calc PR A 1 H14 H 0.5787 -0.1411 0.7162 0.144 Uiso 0.401(8) 1 calc PR A 1 C13A C 0.5675(16) -0.1258(9) 0.3637(8) 0.141(10) Uani 0.401(8) 1 d PDU A 1 H15 H 0.5662 -0.1716 0.3675 0.212 Uiso 0.401(8) 1 calc PR A 1 H16 H 0.6052 -0.1131 0.3337 0.212 Uiso 0.401(8) 1 calc PR A 1 H17 H 0.5303 -0.1108 0.3345 0.212 Uiso 0.401(8) 1 calc PR A 1 C13B C 0.558(2) -0.1208(18) 0.3474(16) 0.295(19) Uani 0.599(8) 1 d PDU A 2 H25 H 0.5493 -0.1659 0.3480 0.442 Uiso 0.599(8) 1 calc PR A 2 H26 H 0.5960 -0.1125 0.3162 0.442 Uiso 0.599(8) 1 calc PR A 2 H27 H 0.5224 -0.0989 0.3216 0.442 Uiso 0.599(8) 1 calc PR A 2 C6B C 0.5856(9) -0.0164(11) 0.5363(17) 0.213(9) Uani 0.599(8) 1 d PDU A 2 C12B C 0.5596(18) -0.1728(15) 0.6461(17) 0.290(18) Uani 0.599(8) 1 d PDU A 2 H21 H 0.5696 -0.1545 0.6997 0.436 Uiso 0.599(8) 1 calc PR A 2 H22 H 0.5887 -0.2072 0.6345 0.436 Uiso 0.599(8) 1 calc PR A 2 H23 H 0.5166 -0.1888 0.6466 0.436 Uiso 0.599(8) 1 calc PR A 2 C7B C 0.5807(13) -0.0615(12) 0.5957(15) 0.223(10) Uani 0.599(8) 1 d PDU A 2 H24 H 0.5879 -0.0496 0.6511 0.267 Uiso 0.599(8) 1 calc PR A 2 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 N1 0.086(3) 0.088(3) 0.096(4) 0.014(3) 0.000 0.000 C1 0.083(3) 0.083(3) 0.088(3) 0.003(2) -0.007(2) -0.002(2) C2 0.084(3) 0.096(3) 0.075(3) 0.003(2) -0.003(2) -0.003(2) C3 0.094(3) 0.101(4) 0.093(4) 0.019(3) -0.002(3) -0.009(3) C4 0.101(3) 0.108(4) 0.094(4) 0.029(3) 0.003(3) -0.007(3) N2 0.089(2) 0.089(2) 0.095(4) 0.012(2) -0.012(2) -0.003(3) Te1A 0.0437(8) 0.0693(10) 0.0644(10) 0.0272(4) -0.0066(2) -0.0104(3) Te1B 0.182(3) 0.344(7) 0.258(5) 0.120(3) -0.0226(15) -0.0386(19) C5A 0.040(4) 0.064(4) 0.056(4) 0.017(3) 0.004(3) -0.019(4) C5B 0.25(2) 0.211(14) 0.186(12) 0.032(10) -0.039(18) -0.009(17) C6A 0.046(4) 0.072(5) 0.059(4) 0.007(4) -0.006(4) -0.004(4) C7A 0.055(5) 0.089(5) 0.042(4) 0.001(4) -0.003(4) -0.004(4) C8A 0.083(6) 0.079(5) 0.044(4) 0.016(4) 0.001(4) -0.010(5) C9A 0.133(10) 0.064(5) 0.055(5) 0.013(4) 0.003(6) -0.039(6) C8B 0.28(2) 0.225(17) 0.174(15) 0.011(12) 0.022(19) -0.069(19) C9B 0.30(2) 0.207(15) 0.180(16) 0.004(11) 0.00(2) -0.043(19) C10A 0.110(8) 0.071(5) 0.042(4) 0.019(4) 0.012(5) -0.029(6) C10B 0.30(2) 0.247(14) 0.179(15) 0.017(11) -0.05(2) -0.05(2) C11A 0.134(13) 0.081(7) 0.078(9) 0.000(6) -0.017(8) -0.015(9) C11B 0.32(4) 0.200(17) 0.27(3) -0.021(17) 0.03(3) 0.00(3) C12A 0.126(11) 0.101(8) 0.062(6) 0.026(6) 0.003(7) -0.028(8) C13A 0.28(3) 0.087(9) 0.054(6) 0.003(5) -0.006(10) -0.061(14) C13B 0.44(5) 0.26(3) 0.182(16) 0.005(18) -0.03(3) -0.07(4) C6B 0.24(2) 0.200(15) 0.198(11) 0.009(11) -0.007(18) -0.010(17) C12B 0.45(5) 0.24(2) 0.19(2) 0.023(19) 0.06(3) -0.02(3) C7B 0.28(2) 0.230(17) 0.163(13) -0.002(12) -0.012(18) -0.05(2) _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 N1 C1 1.375(6) . ? N1 C1 1.375(6) 11_755 ? C1 N2 1.331(5) . ? C1 C2 1.444(7) . ? C2 C3 1.385(7) . ? C2 C2 1.404(9) 11_755 ? C3 C4 1.384(8) . ? C3 Te1B 2.082(7) . ? C3 Te1A 2.124(6) . ? C4 C4 1.373(12) 11_755 ? N2 C1 1.331(5) 6_545 ? Te1A C5A 2.123(8) . ? Te1B C5B 2.10(2) . ? C5A C10A 1.385(11) . ? C5A C6A 1.408(11) . ? C5B C10B 1.378(16) . ? C5B C6B 1.405(16) . ? C6A C7A 1.375(11) . ? C6A C11A 1.504(13) . ? C7A C8A 1.376(12) . ? C8A C9A 1.375(12) . ? C8A C12A 1.516(11) . ? C9A C10A 1.403(11) . ? C8B C7B 1.372(16) . ? C8B C9B 1.377(16) . ? C8B C12B 1.521(16) . ? C9B C10B 1.390(16) . ? C10A C13A 1.504(13) . ? C10B C13B 1.506(16) . ? C11B C6B 1.506(16) . ? C6B C7B 1.371(16) . ? 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 C1 N1 C1 108.6(5) . 11_755 ? N2 C1 N1 125.1(5) . . ? N2 C1 C2 126.0(4) . . ? N1 C1 C2 108.8(4) . . ? C3 C2 C2 121.5(3) . 11_755 ? C3 C2 C1 131.5(5) . . ? C2 C2 C1 106.7(3) 11_755 . ? C4 C3 C2 116.1(5) . . ? C4 C3 Te1B 123.8(4) . . ? C2 C3 Te1B 120.1(4) . . ? C4 C3 Te1A 123.6(4) . . ? C2 C3 Te1A 120.0(4) . . ? Te1B C3 Te1A 3.71(15) . . ? C4 C4 C3 122.3(3) 11_755 . ? C1 N2 C1 121.0(6) . 6_545 ? C5A Te1A C3 93.7(2) . . ? C3 Te1B C5B 94.3(3) . . ? C10A C5A C6A 119.2(8) . . ? C10A C5A Te1A 122.3(6) . . ? C6A C5A Te1A 118.5(6) . . ? C10B C5B C6B 122.8(19) . . ? C10B C5B Te1B 116.3(16) . . ? C6B C5B Te1B 120.9(17) . . ? C7A C6A C5A 119.7(8) . . ? C7A C6A C11A 116.2(10) . . ? C5A C6A C11A 124.0(9) . . ? C6A C7A C8A 121.7(9) . . ? C9A C8A C7A 118.6(8) . . ? C9A C8A C12A 121.0(10) . . ? C7A C8A C12A 120.3(10) . . ? C8A C9A C10A 121.3(9) . . ? C7B C8B C9B 116.7(18) . . ? C7B C8B C12B 124(2) . . ? C9B C8B C12B 119(2) . . ? C8B C9B C10B 123.6(19) . . ? C5A C10A C9A 119.4(9) . . ? C5A C10A C13A 122.0(9) . . ? C9A C10A C13A 118.5(10) . . ? C5B C10B C9B 116.3(18) . . ? C5B C10B C13B 124(2) . . ? C9B C10B C13B 119(2) . . ? C7B C6B C5B 116.5(18) . . ? C7B C6B C11B 123(2) . . ? C5B C6B C11B 121(2) . . ? C6B C7B C8B 123.9(19) . . ? 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 C1 N1 C1 N2 -170.3(3) 11_755 . . . ? C1 N1 C1 C2 6.1(8) 11_755 . . . ? N2 C1 C2 C3 -13.3(9) . . . . ? N1 C1 C2 C3 170.3(6) . . . . ? N2 C1 C2 C2 172.7(4) . . . 11_755 ? N1 C1 C2 C2 -3.7(5) . . . 11_755 ? C2 C2 C3 C4 -2.1(7) 11_755 . . . ? C1 C2 C3 C4 -175.4(6) . . . . ? C2 C2 C3 Te1B 176.1(2) 11_755 . . . ? C1 C2 C3 Te1B 2.8(9) . . . . ? C2 C2 C3 Te1A 171.79(19) 11_755 . . . ? C1 C2 C3 Te1A -1.5(9) . . . . ? C2 C3 C4 C4 2.1(7) . . . 11_755 ? Te1B C3 C4 C4 -176.0(3) . . . 11_755 ? Te1A C3 C4 C4 -171.5(2) . . . 11_755 ? N1 C1 N2 C1 -19.6(4) . . . 6_545 ? C2 C1 N2 C1 164.6(6) . . . 6_545 ? C4 C3 Te1A C5A 11.6(6) . . . . ? C2 C3 Te1A C5A -161.9(5) . . . . ? Te1B C3 Te1A C5A 105.7(14) . . . . ? C4 C3 Te1B C5B 15.2(9) . . . . ? C2 C3 Te1B C5B -162.9(8) . . . . ? Te1A C3 Te1B C5B -73.2(15) . . . . ? C3 Te1A C5A C10A -91.3(9) . . . . ? C3 Te1A C5A C6A 91.0(5) . . . . ? C3 Te1B C5B C10B -96.2(15) . . . . ? C3 Te1B C5B C6B 82.8(9) . . . . ? C10A C5A C6A C7A -0.4(10) . . . . ? Te1A C5A C6A C7A 177.4(5) . . . . ? C10A C5A C6A C11A 179.8(13) . . . . ? Te1A C5A C6A C11A -2.5(12) . . . . ? C5A C6A C7A C8A -1.1(10) . . . . ? C11A C6A C7A C8A 178.7(12) . . . . ? C6A C7A C8A C9A 3.5(17) . . . . ? C6A C7A C8A C12A -179.6(11) . . . . ? C7A C8A C9A C10A -4(2) . . . . ? C12A C8A C9A C10A 178.7(15) . . . . ? C7B C8B C9B C10B 2(5) . . . . ? C12B C8B C9B C10B -177(3) . . . . ? C6A C5A C10A C9A -0.5(17) . . . . ? Te1A C5A C10A C9A -178.2(11) . . . . ? C6A C5A C10A C13A -176.2(16) . . . . ? Te1A C5A C10A C13A 6(2) . . . . ? C8A C9A C10A C5A 3(2) . . . . ? C8A C9A C10A C13A 178.8(19) . . . . ? C6B C5B C10B C9B 3(3) . . . . ? Te1B C5B C10B C9B -178(2) . . . . ? C6B C5B C10B C13B -179(2) . . . . ? Te1B C5B C10B C13B 0(3) . . . . ? C8B C9B C10B C5B -4(5) . . . . ? C8B C9B C10B C13B 178(3) . . . . ? C10B C5B C6B C7B 0(2) . . . . ? Te1B C5B C6B C7B -178.7(14) . . . . ? C10B C5B C6B C11B 178(2) . . . . ? Te1B C5B C6B C11B -0.9(15) . . . . ? C5B C6B C7B C8B -3(3) . . . . ? C11B C6B C7B C8B 179(2) . . . . ? C9B C8B C7B C6B 2(4) . . . . ? C12B C8B C7B C6B -179(2) . . . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 69.05 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 0.935 _refine_diff_density_min -0.356 _refine_diff_density_rms 0.090