data_a (qc_3_12e) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H58 Mn4 N14 Sn2 Te8' _chemical_formula_weight 1972.74 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.4563(2) _cell_length_b 14.4726(2) _cell_length_c 24.0551(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5032.81(13) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.604 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3568 _exptl_absorpt_coefficient_mu 6.527 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 300(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45866 _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_av_sigmaI/netI 0.0452 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 27.81 _reflns_number_total 9214 _reflns_number_gt 7952 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0396P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(4) _refine_ls_number_reflns 9214 _refine_ls_number_parameters 433 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0390 _refine_ls_R_factor_gt 0.0305 _refine_ls_wR_factor_ref 0.0712 _refine_ls_wR_factor_gt 0.0680 _refine_ls_goodness_of_fit_ref 0.950 _refine_ls_restrained_S_all 0.950 _refine_ls_shift/su_max 2.525 _refine_ls_shift/su_mean 0.284 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 Te1 Te 0.32199(4) 0.47169(4) 0.96000(2) 0.04712(13) Uani 1 1 d . . . Te2 Te 0.12202(4) 0.50925(4) 0.83626(2) 0.04230(12) Uani 1 1 d . . . Te3 Te 0.35373(4) 0.30172(4) 0.78105(3) 0.04480(13) Uani 1 1 d . . . Te4 Te 0.19175(4) 0.20386(4) 0.90806(2) 0.03919(12) Uani 1 1 d . . . Te5 Te 0.26396(4) 0.76701(4) 0.91501(2) 0.04239(12) Uani 1 1 d . . . Te6 Te 0.04334(4) 0.61620(4) 1.00213(2) 0.04147(12) Uani 1 1 d . . . Te7 Te 0.43369(4) 0.02339(4) 0.86058(2) 0.04342(13) Uani 1 1 d . . . Te8 Te 0.18849(5) 0.04259(4) 0.74512(2) 0.05599(16) Uani 1 1 d . . . Sn1 Sn 0.29344(4) 0.13169(3) 0.820976(19) 0.03256(11) Uani 1 1 d . . . Sn2 Sn 0.18722(4) 0.59528(3) 0.93052(2) 0.03291(11) Uani 1 1 d . . . Mn1 Mn 0.25025(9) 0.37318(8) 0.86972(5) 0.0390(3) Uani 1 1 d . . . Mn2 Mn 0.39118(10) 0.73588(10) 0.83228(5) 0.0488(3) Uani 1 1 d . . . Mn3 Mn -0.04138(8) 0.43623(8) 1.02209(5) 0.0380(3) Uani 1 1 d . . . Mn4 Mn -0.04349(9) 0.83506(8) 0.83818(5) 0.0402(3) Uani 1 1 d . . . N1 N 0.0998(6) 0.3707(6) 1.0391(5) 0.070(3) Uani 1 1 d . . . H1 H 0.1332 0.3690 1.0075 0.083 Uiso 1 1 calc R . . H2 H 0.1309 0.4047 1.0642 0.083 Uiso 1 1 calc R . . N2 N -0.0702(6) 0.2805(5) 1.0248(3) 0.0521(19) Uani 1 1 d . . . H3 H -0.1094 0.2688 1.0536 0.063 Uiso 1 1 calc R . . N3 N -0.0723(6) 0.3983(6) 0.9303(3) 0.0539(19) Uani 1 1 d . . . H4 H -0.0219 0.4133 0.9095 0.065 Uiso 1 1 calc R . . N4 N -0.1891(5) 0.4859(5) 1.0073(4) 0.0550(18) Uani 1 1 d . . . H5 H -0.2257 0.4614 1.0338 0.066 Uiso 1 1 calc R . . H6 H -0.1904 0.5476 1.0115 0.066 Uiso 1 1 calc R . . N5 N 0.5321(7) 0.7633(7) 0.8634(4) 0.069(2) Uani 1 1 d . . . H7 H 0.5703 0.7771 0.8351 0.083 Uiso 1 1 calc R . . H8 H 0.5316 0.8111 0.8874 0.083 Uiso 1 1 calc R . . N6 N 0.4487(6) 0.5937(6) 0.8465(5) 0.082(3) Uani 1 1 d . . . H9 H 0.4074 0.5608 0.8671 0.098 Uiso 1 1 calc R . . N7 N 0.3338(10) 0.6533(8) 0.7578(5) 0.101(4) Uani 1 1 d . . . H10 H 0.2715 0.6475 0.7623 0.121 Uiso 1 1 calc R . . N8 N 0.3813(8) 0.8394(6) 0.7647(4) 0.072(3) Uani 1 1 d . . . H11 H 0.3438 0.8855 0.7756 0.087 Uiso 1 1 calc R . . H12 H 0.4377 0.8636 0.7586 0.087 Uiso 1 1 calc R . . N9 N -0.0899(7) 0.7013(5) 0.8760(3) 0.057(2) Uani 1 1 d . . . H13 H -0.0864 0.6560 0.8504 0.069 Uiso 1 1 calc R . . H14 H -0.0524 0.6864 0.9045 0.069 Uiso 1 1 calc R . . N10 N -0.1967(6) 0.8622(6) 0.8579(3) 0.0534(18) Uani 1 1 d . . . H15 H -0.2323 0.8429 0.8289 0.064 Uiso 1 1 calc R . . N11 N -0.0540(7) 0.9930(5) 0.8375(3) 0.059(2) Uani 1 1 d . . . H16 H -0.0228 1.0145 0.8073 0.071 Uiso 1 1 calc R . . N12 N 0.0276(7) 0.8774(6) 0.9212(4) 0.070(2) Uani 1 1 d . . . H17 H -0.0132 0.8755 0.9495 0.084 Uiso 1 1 calc R . . H18 H 0.0748 0.8391 0.9290 0.084 Uiso 1 1 calc R . . N13 N 0.0939(6) 0.8057(7) 0.7970(3) 0.062(2) Uani 1 1 d . . . H19 H 0.1261 0.8585 0.7931 0.074 Uiso 1 1 calc R . . H20 H 0.1273 0.7668 0.8182 0.074 Uiso 1 1 calc R . . N14 N -0.0848(5) 0.7885(5) 0.7517(3) 0.0487(17) Uani 1 1 d . . . H21 H -0.1162 0.7349 0.7541 0.058 Uiso 1 1 calc R . . H22 H -0.1224 0.8310 0.7364 0.058 Uiso 1 1 calc R . . C1 C 0.0864(11) 0.2765(9) 1.0604(5) 0.087(4) Uani 1 1 d . . . H23 H 0.0722 0.2797 1.0998 0.104 Uiso 1 1 calc R . . H24 H 0.1438 0.2425 1.0563 0.104 Uiso 1 1 calc R . . C2 C 0.0067(10) 0.2222(12) 1.0297(8) 0.106(6) Uani 1 1 d . . . H25 H 0.0273 0.2029 0.9932 0.128 Uiso 1 1 calc R . . H26 H -0.0098 0.1675 1.0508 0.128 Uiso 1 1 calc R . . C3 C -0.117(2) 0.2540(10) 0.9720(5) 0.165(11) Uani 1 1 d . . . H27 H -0.1831 0.2620 0.9772 0.198 Uiso 1 1 calc R . . H28 H -0.1062 0.1887 0.9659 0.198 Uiso 1 1 calc R . . C4 C -0.0914(10) 0.3019(7) 0.9225(5) 0.073(3) Uani 1 1 d . . . H29 H -0.0369 0.2725 0.9070 0.087 Uiso 1 1 calc R . . H30 H -0.1410 0.2957 0.8956 0.087 Uiso 1 1 calc R . . C5 C -0.1524(10) 0.4581(8) 0.9117(5) 0.074(3) Uani 1 1 d . . . H31 H -0.1299 0.5198 0.9036 0.089 Uiso 1 1 calc R . . H32 H -0.1783 0.4328 0.8778 0.089 Uiso 1 1 calc R . . C6 C -0.2265(8) 0.4638(8) 0.9551(5) 0.067(3) Uani 1 1 d . . . H33 H -0.2713 0.5106 0.9445 0.081 Uiso 1 1 calc R . . H34 H -0.2585 0.4050 0.9574 0.081 Uiso 1 1 calc R . . C7 C 0.5610(16) 0.6843(12) 0.8897(13) 0.203(17) Uani 1 1 d . . . H35 H 0.6016 0.6919 0.9193 0.243 Uiso 1 1 calc R . . C8 C 0.5375(13) 0.5989(14) 0.8775(9) 0.146(9) Uani 1 1 d . . . H36 H 0.5725 0.5474 0.8871 0.176 Uiso 1 1 calc R . . C9 C 0.4627(9) 0.5473(9) 0.7948(8) 0.098(5) Uani 1 1 d . . . H37 H 0.4757 0.4824 0.8011 0.118 Uiso 1 1 calc R . . H38 H 0.5147 0.5744 0.7751 0.118 Uiso 1 1 calc R . . C10 C 0.3763(10) 0.5579(7) 0.7615(5) 0.076(4) Uani 1 1 d . . . H39 H 0.3495 0.5077 0.7436 0.092 Uiso 1 1 calc R . . C11 C 0.3496(8) 0.7028(7) 0.7089(4) 0.060(2) Uani 1 1 d . . . H40 H 0.4099 0.6853 0.6946 0.072 Uiso 1 1 calc R . . H41 H 0.3040 0.6837 0.6817 0.072 Uiso 1 1 calc R . . C12 C 0.3466(8) 0.8014(7) 0.7133(5) 0.063(3) Uani 1 1 d . . . H42 H 0.2830 0.8212 0.7086 0.075 Uiso 1 1 calc R . . H43 H 0.3821 0.8274 0.6828 0.075 Uiso 1 1 calc R . . C13 C -0.1861(12) 0.7093(8) 0.8962(6) 0.088(4) Uani 1 1 d . . . H44 H -0.2274 0.6825 0.8688 0.105 Uiso 1 1 calc R . . H45 H -0.1924 0.6737 0.9302 0.105 Uiso 1 1 calc R . . C14 C -0.2141(9) 0.8026(8) 0.9069(5) 0.074(3) Uani 1 1 d . . . H46 H -0.1802 0.8264 0.9386 0.088 Uiso 1 1 calc R . . H47 H -0.2795 0.8039 0.9159 0.088 Uiso 1 1 calc R . . C15 C -0.2121(7) 0.9632(7) 0.8673(5) 0.059(2) Uani 1 1 d . . . H48 H -0.1994 0.9781 0.9059 0.070 Uiso 1 1 calc R . . H49 H -0.2763 0.9783 0.8598 0.070 Uiso 1 1 calc R . . C16 C -0.1522(9) 1.0180(8) 0.8314(4) 0.067(3) Uani 1 1 d . . . H50 H -0.1707 1.0090 0.7930 0.081 Uiso 1 1 calc R . . H51 H -0.1599 1.0829 0.8402 0.081 Uiso 1 1 calc R . . C17 C -0.0155(9) 1.0332(8) 0.8853(7) 0.085(4) Uani 1 1 d . . . H52 H -0.0643 1.0445 0.9121 0.102 Uiso 1 1 calc R . . H53 H 0.0115 1.0923 0.8754 0.102 Uiso 1 1 calc R . . C18 C 0.0608(9) 0.9708(9) 0.9128(8) 0.097(5) Uani 1 1 d . . . H54 H 0.1151 0.9694 0.8891 0.116 Uiso 1 1 calc R . . H55 H 0.0787 0.9971 0.9483 0.116 Uiso 1 1 calc R . . C19 C 0.0769(9) 0.7635(15) 0.7415(7) 0.123(7) Uani 1 1 d . . . H56 H 0.1229 0.7285 0.7246 0.147 Uiso 1 1 calc R . . C20 C -0.0035(9) 0.7757(13) 0.7161(6) 0.099(5) Uani 1 1 d . . . H57 H -0.0146 0.7226 0.6924 0.118 Uiso 1 1 calc R . . H58 H 0.0019 0.8293 0.6921 0.118 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 Te1 0.0527(3) 0.0452(3) 0.0436(3) 0.0018(2) -0.0106(3) 0.0122(2) Te2 0.0477(3) 0.0467(3) 0.0325(3) -0.0031(2) -0.0045(2) 0.0092(2) Te3 0.0493(3) 0.0380(3) 0.0471(3) 0.0047(2) 0.0176(3) 0.0013(2) Te4 0.0374(2) 0.0445(3) 0.0356(2) 0.0030(2) 0.0085(2) 0.0012(2) Te5 0.0452(3) 0.0372(3) 0.0448(3) -0.0020(2) 0.0065(2) -0.0041(2) Te6 0.0443(3) 0.0453(3) 0.0347(3) -0.0048(2) 0.0098(2) -0.0072(2) Te7 0.0459(3) 0.0487(3) 0.0356(3) -0.0058(2) -0.0050(2) 0.0123(2) Te8 0.0762(4) 0.0466(3) 0.0451(3) -0.0023(2) -0.0249(3) -0.0069(3) Sn1 0.0352(2) 0.0354(3) 0.0270(2) 0.00043(19) -0.0006(2) 0.00027(19) Sn2 0.0349(2) 0.0345(3) 0.0293(2) 0.00237(18) 0.0024(2) 0.0013(2) Mn1 0.0443(7) 0.0369(6) 0.0356(6) 0.0005(4) 0.0041(5) 0.0056(5) Mn2 0.0567(8) 0.0524(7) 0.0372(6) -0.0075(6) 0.0043(6) -0.0018(6) Mn3 0.0375(6) 0.0409(6) 0.0354(6) 0.0000(5) 0.0016(5) -0.0024(5) Mn4 0.0461(6) 0.0389(6) 0.0356(6) -0.0026(5) -0.0022(5) 0.0024(5) N1 0.047(5) 0.068(6) 0.093(7) 0.029(5) 0.016(5) -0.003(4) N2 0.060(5) 0.039(4) 0.057(5) 0.000(3) 0.031(4) 0.003(3) N3 0.060(5) 0.063(5) 0.039(4) -0.003(3) 0.005(4) -0.020(4) N4 0.044(4) 0.053(4) 0.068(5) 0.016(4) -0.007(4) 0.004(3) N5 0.065(5) 0.078(6) 0.065(5) -0.038(5) 0.005(5) 0.005(5) N6 0.050(5) 0.057(5) 0.138(10) 0.016(6) 0.000(6) -0.010(4) N7 0.120(10) 0.083(8) 0.100(9) -0.033(6) -0.010(8) -0.008(6) N8 0.114(8) 0.044(5) 0.059(5) 0.003(4) 0.008(5) -0.018(5) N9 0.081(6) 0.046(4) 0.045(4) 0.006(3) 0.005(4) 0.008(4) N10 0.047(4) 0.065(5) 0.049(4) -0.016(4) 0.005(4) -0.005(4) N11 0.081(6) 0.052(5) 0.043(4) 0.001(3) 0.012(4) 0.000(4) N12 0.060(5) 0.072(6) 0.079(7) -0.004(5) -0.012(5) -0.004(4) N13 0.037(4) 0.098(6) 0.050(5) -0.011(4) -0.011(4) 0.001(4) N14 0.040(4) 0.065(5) 0.041(4) -0.002(3) -0.002(3) 0.003(3) C1 0.127(12) 0.072(7) 0.061(7) -0.002(5) -0.040(8) 0.043(8) C2 0.073(8) 0.116(12) 0.130(13) 0.063(10) 0.013(9) -0.004(8) C3 0.37(3) 0.068(9) 0.058(8) -0.026(6) 0.052(12) -0.097(13) C4 0.091(8) 0.047(6) 0.079(8) -0.016(5) -0.020(7) 0.007(5) C5 0.100(9) 0.066(7) 0.057(7) -0.003(5) -0.028(7) -0.001(6) C6 0.061(6) 0.058(6) 0.083(7) 0.002(5) -0.022(6) -0.001(5) C7 0.17(2) 0.082(12) 0.35(4) -0.040(17) -0.20(3) 0.023(12) C8 0.105(12) 0.128(14) 0.21(2) 0.078(14) -0.100(14) -0.047(11) C9 0.055(6) 0.055(7) 0.183(16) -0.042(9) 0.037(9) -0.005(5) C10 0.116(11) 0.041(5) 0.072(7) -0.015(5) 0.046(8) -0.015(6) C11 0.070(6) 0.065(6) 0.045(5) 0.004(4) -0.010(5) -0.001(5) C12 0.058(6) 0.068(7) 0.062(6) 0.015(5) -0.010(5) -0.007(5) C13 0.123(12) 0.061(7) 0.079(9) -0.004(6) 0.037(9) -0.005(7) C14 0.064(7) 0.091(8) 0.066(7) -0.010(6) 0.026(6) -0.010(6) C15 0.046(5) 0.059(6) 0.071(6) -0.010(5) 0.003(5) 0.008(4) C16 0.084(7) 0.079(7) 0.039(5) 0.006(4) 0.017(5) 0.031(6) C17 0.074(8) 0.057(7) 0.124(12) -0.027(7) 0.009(8) -0.017(6) C18 0.058(7) 0.092(9) 0.139(14) -0.053(9) -0.035(9) 0.003(6) C19 0.049(6) 0.23(2) 0.089(10) -0.095(12) -0.006(7) 0.028(9) C20 0.065(7) 0.164(15) 0.066(8) -0.045(8) 0.007(7) 0.014(8) _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 Te1 Sn2 2.7382(7) . ? Te1 Mn1 2.7972(14) . ? Te2 Sn2 2.7532(7) . ? Te2 Mn1 2.8218(13) . ? Te3 Sn1 2.7817(7) . ? Te3 Mn1 2.8028(13) . ? Te4 Mn1 2.7515(13) . ? Te4 Sn1 2.7640(7) . ? Te5 Mn2 2.7470(15) . ? Te5 Sn2 2.7473(7) . ? Te6 Sn2 2.7175(7) . ? Te6 Mn3 2.9180(13) . ? Te7 Sn1 2.7341(7) . ? Te7 Mn3 2.9047(13) 4_557 ? Te8 Sn1 2.7007(7) . ? Mn2 N8 2.216(9) . ? Mn2 N5 2.207(10) . ? Mn2 N6 2.246(10) . ? Mn2 N7 2.308(11) . ? Mn3 N4 2.280(8) . ? Mn3 N1 2.287(9) . ? Mn3 N2 2.294(7) . ? Mn3 N3 2.318(8) . ? Mn3 Te7 2.9047(13) 4_457 ? Mn4 N9 2.242(8) . ? Mn4 N13 2.260(8) . ? Mn4 N14 2.266(8) . ? Mn4 N10 2.299(8) . ? Mn4 N11 2.290(8) . ? Mn4 N12 2.329(10) . ? N1 C1 1.468(16) . ? N1 H1 0.9000 . ? N1 H2 0.9000 . ? N2 C2 1.400(17) . ? N2 C3 1.490(19) . ? N2 H3 0.9100 . ? N3 C4 1.435(13) . ? N3 C5 1.514(15) . ? N3 H4 0.9100 . ? N4 C6 1.405(14) . ? N4 H5 0.9000 . ? N4 H6 0.9000 . ? N5 C7 1.37(2) . ? N5 H7 0.9000 . ? N5 H8 0.9000 . ? N6 C9 1.429(19) . ? N6 C8 1.485(18) . ? N6 H9 0.9100 . ? N7 C11 1.396(18) . ? N7 C10 1.514(18) . ? N7 H10 0.9100 . ? N8 C12 1.443(14) . ? N8 H11 0.9000 . ? N8 H12 0.9000 . ? N9 C13 1.478(18) . ? N9 H13 0.9000 . ? N9 H14 0.9000 . ? N10 C15 1.495(12) . ? N10 C14 1.481(15) . ? N10 H15 0.9100 . ? N11 C17 1.403(16) . ? N11 C16 1.472(15) . ? N11 H16 0.9100 . ? N12 C18 1.449(18) . ? N12 H17 0.9000 . ? N12 H18 0.9000 . ? N13 C19 1.489(15) . ? N13 H19 0.9000 . ? N13 H20 0.9000 . ? N14 C20 1.467(15) . ? N14 H21 0.9000 . ? N14 H22 0.9000 . ? C1 C2 1.58(2) . ? C1 H23 0.9700 . ? C1 H24 0.9700 . ? C2 H25 0.9700 . ? C2 H26 0.9700 . ? C3 C4 1.427(19) . ? C3 H27 0.9700 . ? C3 H28 0.9700 . ? C4 H29 0.9700 . ? C4 H30 0.9700 . ? C5 C6 1.499(19) . ? C5 H31 0.9700 . ? C5 H32 0.9700 . ? C6 H33 0.9700 . ? C6 H34 0.9700 . ? C7 C8 1.32(2) . ? C7 H35 0.9300 . ? C8 H36 0.9300 . ? C9 C10 1.49(2) . ? C9 H37 0.9700 . ? C9 H38 0.9700 . ? C10 H39 0.9300 . ? C11 C12 1.432(15) . ? C11 H40 0.9700 . ? C11 H41 0.9700 . ? C12 H42 0.9700 . ? C12 H43 0.9700 . ? C13 C14 1.433(16) . ? C13 H44 0.9700 . ? C13 H45 0.9700 . ? C14 H46 0.9700 . ? C14 H47 0.9700 . ? C15 C16 1.459(16) . ? C15 H48 0.9700 . ? C15 H49 0.9700 . ? C16 H50 0.9700 . ? C16 H51 0.9700 . ? C17 C18 1.57(2) . ? C17 H52 0.9700 . ? C17 H53 0.9700 . ? C18 H54 0.9700 . ? C18 H55 0.9700 . ? C19 C20 1.32(2) . ? C19 H56 0.9300 . ? C20 H57 0.9700 . ? C20 H58 0.9700 . ? 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 Sn2 Te1 Mn1 82.42(3) . . ? Sn2 Te2 Mn1 81.71(3) . . ? Sn1 Te3 Mn1 84.06(3) . . ? Mn1 Te4 Sn1 85.36(3) . . ? Mn2 Te5 Sn2 102.73(4) . . ? Sn2 Te6 Mn3 109.03(3) . . ? Sn1 Te7 Mn3 108.37(3) . 4_557 ? Te8 Sn1 Te7 112.23(2) . . ? Te8 Sn1 Te4 113.18(3) . . ? Te7 Sn1 Te4 110.30(2) . . ? Te8 Sn1 Te3 111.42(3) . . ? Te7 Sn1 Te3 113.27(3) . . ? Te4 Sn1 Te3 95.39(2) . . ? Te6 Sn2 Te1 116.95(2) . . ? Te6 Sn2 Te5 107.12(2) . . ? Te1 Sn2 Te5 109.80(3) . . ? Te6 Sn2 Te2 108.09(2) . . ? Te1 Sn2 Te2 99.29(2) . . ? Te5 Sn2 Te2 115.81(2) . . ? Te4 Mn1 Te1 107.92(4) . . ? Te4 Mn1 Te3 95.19(4) . . ? Te1 Mn1 Te3 125.52(5) . . ? Te4 Mn1 Te2 121.01(5) . . ? Te1 Mn1 Te2 96.28(4) . . ? Te3 Mn1 Te2 113.02(4) . . ? N8 Mn2 N5 100.8(4) . . ? N8 Mn2 N6 139.1(4) . . ? N5 Mn2 N6 76.8(3) . . ? N8 Mn2 N7 75.9(4) . . ? N5 Mn2 N7 133.5(4) . . ? N6 Mn2 N7 77.1(5) . . ? N8 Mn2 Te5 112.2(3) . . ? N5 Mn2 Te5 110.0(2) . . ? N6 Mn2 Te5 106.7(3) . . ? N7 Mn2 Te5 114.0(4) . . ? N4 Mn3 N1 173.6(3) . . ? N4 Mn3 N2 98.3(3) . . ? N1 Mn3 N2 75.5(3) . . ? N4 Mn3 N3 75.3(3) . . ? N1 Mn3 N3 104.1(4) . . ? N2 Mn3 N3 76.1(3) . . ? N4 Mn3 Te7 88.4(2) . 4_457 ? N1 Mn3 Te7 91.2(3) . 4_457 ? N2 Mn3 Te7 98.5(2) . 4_457 ? N3 Mn3 Te7 161.6(2) . 4_457 ? N4 Mn3 Te6 94.9(2) . . ? N1 Mn3 Te6 91.4(2) . . ? N2 Mn3 Te6 163.42(19) . . ? N3 Mn3 Te6 97.79(19) . . ? Te7 Mn3 Te6 91.85(4) 4_457 . ? N9 Mn4 N13 106.2(3) . . ? N9 Mn4 N14 92.1(3) . . ? N13 Mn4 N14 76.9(3) . . ? N9 Mn4 N10 77.0(3) . . ? N13 Mn4 N10 165.8(3) . . ? N14 Mn4 N10 89.2(3) . . ? N9 Mn4 N11 147.6(3) . . ? N13 Mn4 N11 104.1(4) . . ? N14 Mn4 N11 105.8(3) . . ? N10 Mn4 N11 76.5(3) . . ? N9 Mn4 N12 90.6(3) . . ? N13 Mn4 N12 92.2(3) . . ? N14 Mn4 N12 169.1(3) . . ? N10 Mn4 N12 101.7(3) . . ? N11 Mn4 N12 76.9(3) . . ? C1 N1 Mn3 109.3(8) . . ? C1 N1 H1 109.7 . . ? Mn3 N1 H1 109.4 . . ? C1 N1 H2 110.1 . . ? Mn3 N1 H2 110.1 . . ? H1 N1 H2 108.3 . . ? C2 N2 C3 106.1(14) . . ? C2 N2 Mn3 116.7(8) . . ? C3 N2 Mn3 108.1(7) . . ? C2 N2 H3 107.8 . . ? C3 N2 H3 109.2 . . ? Mn3 N2 H3 108.7 . . ? C4 N3 C5 111.7(9) . . ? C4 N3 Mn3 113.1(7) . . ? C5 N3 Mn3 107.1(6) . . ? C4 N3 H4 108.3 . . ? C5 N3 H4 108.3 . . ? Mn3 N3 H4 108.2 . . ? C6 N4 Mn3 115.4(7) . . ? C6 N4 H5 108.9 . . ? Mn3 N4 H5 108.4 . . ? C6 N4 H6 108.1 . . ? Mn3 N4 H6 108.4 . . ? H5 N4 H6 107.4 . . ? C7 N5 Mn2 106.7(10) . . ? C7 N5 H7 111.8 . . ? Mn2 N5 H7 110.1 . . ? C7 N5 H8 109.2 . . ? Mn2 N5 H8 110.4 . . ? H7 N5 H8 108.6 . . ? C9 N6 C8 109.7(14) . . ? C9 N6 Mn2 110.5(9) . . ? C8 N6 Mn2 110.5(10) . . ? C9 N6 H9 109.6 . . ? C8 N6 H9 107.7 . . ? Mn2 N6 H9 108.9 . . ? C11 N7 C10 116.8(11) . . ? C11 N7 Mn2 109.2(8) . . ? C10 N7 Mn2 106.3(9) . . ? C11 N7 H10 108.3 . . ? C10 N7 H10 107.9 . . ? Mn2 N7 H10 108.1 . . ? C12 N8 Mn2 113.2(6) . . ? C12 N8 H11 108.7 . . ? Mn2 N8 H11 108.8 . . ? C12 N8 H12 109.5 . . ? Mn2 N8 H12 108.8 . . ? H11 N8 H12 107.7 . . ? C13 N9 Mn4 110.4(6) . . ? C13 N9 H13 109.8 . . ? Mn4 N9 H13 109.4 . . ? C13 N9 H14 109.2 . . ? Mn4 N9 H14 109.8 . . ? H13 N9 H14 108.1 . . ? C15 N10 C14 115.0(8) . . ? C15 N10 Mn4 110.0(6) . . ? C14 N10 Mn4 103.2(7) . . ? C15 N10 H15 109.6 . . ? C14 N10 H15 109.5 . . ? Mn4 N10 H15 109.3 . . ? C17 N11 C16 111.2(9) . . ? C17 N11 Mn4 112.5(8) . . ? C16 N11 Mn4 108.1(7) . . ? C17 N11 H16 109.0 . . ? C16 N11 H16 108.1 . . ? Mn4 N11 H16 107.9 . . ? C18 N12 Mn4 105.7(9) . . ? C18 N12 H17 110.3 . . ? Mn4 N12 H17 110.5 . . ? C18 N12 H18 110.8 . . ? Mn4 N12 H18 110.8 . . ? H17 N12 H18 108.8 . . ? C19 N13 Mn4 108.9(7) . . ? C19 N13 H19 110.9 . . ? Mn4 N13 H19 110.0 . . ? C19 N13 H20 109.0 . . ? Mn4 N13 H20 109.7 . . ? H19 N13 H20 108.3 . . ? C20 N14 Mn4 111.3(7) . . ? C20 N14 H21 108.7 . . ? Mn4 N14 H21 109.2 . . ? C20 N14 H22 110.4 . . ? Mn4 N14 H22 109.2 . . ? H21 N14 H22 107.9 . . ? N1 C1 C2 113.3(9) . . ? N1 C1 H23 108.8 . . ? C2 C1 H23 108.3 . . ? N1 C1 H24 108.9 . . ? C2 C1 H24 109.6 . . ? H23 C1 H24 107.8 . . ? N2 C2 C1 108.6(14) . . ? N2 C2 H25 108.9 . . ? C1 C2 H25 109.5 . . ? N2 C2 H26 110.5 . . ? C1 C2 H26 110.6 . . ? H25 C2 H26 108.6 . . ? N2 C3 C4 118.0(13) . . ? N2 C3 H27 107.7 . . ? C4 C3 H27 108.2 . . ? N2 C3 H28 107.4 . . ? C4 C3 H28 107.9 . . ? H27 C3 H28 107.2 . . ? N3 C4 C3 114.4(10) . . ? N3 C4 H29 108.7 . . ? C3 C4 H29 108.9 . . ? N3 C4 H30 108.6 . . ? C3 C4 H30 108.4 . . ? H29 C4 H30 107.6 . . ? C6 C5 N3 111.9(9) . . ? C6 C5 H31 109.4 . . ? N3 C5 H31 109.4 . . ? C6 C5 H32 108.7 . . ? N3 C5 H32 109.3 . . ? H31 C5 H32 108.0 . . ? N4 C6 C5 111.1(9) . . ? N4 C6 H33 109.3 . . ? C5 C6 H33 110.0 . . ? N4 C6 H34 108.9 . . ? C5 C6 H34 109.5 . . ? H33 C6 H34 108.0 . . ? C8 C7 N5 127.0(17) . . ? C8 C7 H35 116.2 . . ? N5 C7 H35 116.8 . . ? C7 C8 N6 112.5(15) . . ? C7 C8 H36 124.1 . . ? N6 C8 H36 123.4 . . ? N6 C9 C10 107.5(9) . . ? N6 C9 H37 108.6 . . ? C10 C9 H37 109.9 . . ? N6 C9 H38 110.7 . . ? C10 C9 H38 111.6 . . ? H37 C9 H38 108.6 . . ? N7 C10 C9 117.8(10) . . ? N7 C10 H39 121.2 . . ? C9 C10 H39 121.1 . . ? C12 C11 N7 116.4(10) . . ? C12 C11 H40 108.5 . . ? N7 C11 H40 108.0 . . ? C12 C11 H41 108.2 . . ? N7 C11 H41 108.1 . . ? H40 C11 H41 107.4 . . ? C11 C12 N8 115.6(9) . . ? C11 C12 H42 108.6 . . ? N8 C12 H42 108.8 . . ? C11 C12 H43 108.3 . . ? N8 C12 H43 107.8 . . ? H42 C12 H43 107.5 . . ? C14 C13 N9 113.4(11) . . ? C14 C13 H44 108.3 . . ? N9 C13 H44 108.6 . . ? C14 C13 H45 109.4 . . ? N9 C13 H45 109.2 . . ? H44 C13 H45 107.7 . . ? C13 C14 N10 111.1(10) . . ? C13 C14 H46 108.9 . . ? N10 C14 H46 109.5 . . ? C13 C14 H47 109.6 . . ? N10 C14 H47 109.5 . . ? H46 C14 H47 108.1 . . ? N10 C15 C16 110.7(8) . . ? N10 C15 H48 109.5 . . ? C16 C15 H48 109.8 . . ? N10 C15 H49 109.4 . . ? C16 C15 H49 109.5 . . ? H48 C15 H49 108.0 . . ? N11 C16 C15 112.3(8) . . ? N11 C16 H50 109.2 . . ? C15 C16 H50 109.7 . . ? N11 C16 H51 109.1 . . ? C15 C16 H51 108.6 . . ? H50 C16 H51 107.9 . . ? N11 C17 C18 112.6(10) . . ? N11 C17 H52 109.6 . . ? C18 C17 H52 110.4 . . ? N11 C17 H53 107.8 . . ? C18 C17 H53 108.5 . . ? H52 C17 H53 107.8 . . ? N12 C18 C17 111.2(9) . . ? N12 C18 H54 109.0 . . ? C17 C18 H54 110.6 . . ? N12 C18 H55 109.6 . . ? C17 C18 H55 108.4 . . ? H54 C18 H55 108.0 . . ? C20 C19 N13 120.3(11) . . ? C20 C19 H56 120.0 . . ? N13 C19 H56 119.7 . . ? C19 C20 N14 116.7(12) . . ? C19 C20 H57 108.1 . . ? N14 C20 H57 108.6 . . ? C19 C20 H58 108.2 . . ? N14 C20 H58 107.4 . . ? H57 C20 H58 107.5 . . ? _diffrn_measured_fraction_theta_max 0.776 _diffrn_reflns_theta_full 27.81 _diffrn_measured_fraction_theta_full 0.776 _refine_diff_density_max 1.300 _refine_diff_density_min -0.829 _refine_diff_density_rms 0.144