#------------------------------------------------------------------------------ #$Date: 2026-06-29 23:18:23 +0100 (Mon, 29 Jun 2026) $ #$Revision: 306677 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577461.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1577461 loop_ _publ_author_name 'van Halteren, Charlotte E. R.' 'W\"olper, Christoph' 'Kapp, Leon' 'Schulz, Stephan' _publ_section_title ; Bistelluridopnictanes as Gateways to Telluradipnictiranes and a cyclic [Bi2Te2]2+ Dication ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC02907H _journal_year 2026 _chemical_formula_sum 'C51.5 H54 Sb2 Te' _chemical_formula_weight 1044.04 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2026-03-24 deposited with the CCDC. 2026-06-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 112.2555(16) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.1262(5) _cell_length_b 19.3526(7) _cell_length_c 17.6493(6) _cell_measurement_reflns_used 9211 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 78.99 _cell_measurement_theta_min 3.38 _cell_volume 4465.5(3) _computing_cell_refinement 'Bruker APEX3(v2017.3-0)' _computing_data_collection 'Bruker APEX3(v2017.3-0)' _computing_data_reduction 'Bruker APEX3(v2017.3-0)' _computing_molecular_graphics 'ORTEP/PLATON (Spek)' _computing_publication_material 'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'Bruker APEX3(v2017.3-0)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker D8 Venture (Photon II detector)' _diffrn_measurement_method 'Data collection strategy APEX 3/Queen' _diffrn_radiation_monochromator 'multilayer mirror' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0809 _diffrn_reflns_av_unetI/netI 0.0219 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 227750 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 79.371 _diffrn_reflns_theta_min 3.380 _diffrn_source 'micro-focus sealed tube' _diffrn_source_type 'INCOATEC I\mS 3.0' _exptl_absorpt_coefficient_mu 14.884 _exptl_absorpt_correction_T_max 0.17 _exptl_absorpt_correction_T_min 0.02 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS, Blessing, Acta Cryst 1995 A51 33-38' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.553 _exptl_crystal_description plate _exptl_crystal_F_000 2068 _exptl_crystal_size_max 0.309 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.018 _refine_diff_density_max 1.613 _refine_diff_density_min -0.667 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 536 _refine_ls_number_reflns 9627 _refine_ls_number_restraints 30 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.0366 _refine_ls_R_factor_gt 0.0301 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+9.6684P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0716 _refine_ls_wR_factor_ref 0.0772 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8544 _reflns_number_total 9627 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02907h2.cif _cod_data_source_block cvh_307m _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C51.50 H54 Sb2 Te' _cod_database_code 1577461 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.091 _shelx_estimated_absorpt_t_max 0.775 _exptl_absorpt_special_details ; Crystal faces: H K L d(mm) -1.000 0.000 1.000 0.11300 1.000 0.000 -1.000 0.11400 -1.000 0.000 0.000 0.00800 1.000 0.000 0.000 0.00900 -1.000 0.000 -1.000 0.06700 1.000 0.000 1.000 0.07600 -1.000 1.000 0.000 0.01300 0.000 -1.000 0.000 0.05400 1.000 1.000 0.000 0.02500 0.000 1.000 2.000 0.11500 -1.000 -2.000 0.000 0.04100 ; _shelx_res_file ; TITL cvh_307m in P2(1)/c cvh_307m.res created by SHELXL-2017/1 at 16:31:29 on 21-Aug-2025 CELL 1.54178 14.12620 19.35260 17.64930 90.0000 112.2555 90.0000 ZERR 4.00 0.00050 0.00070 0.00060 0.0000 0.0016 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H Sb Te UNIT 206 216 8 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 SIZE 0.018 0.110 0.309 L.S. 16 BOND $H ACTA FMAP 2 PLAN 20 SADI_SOLV c1 c2 c2 c3 c3 c4 c4 c5 c5 c6 c6 c1 SADI_SOLV c1 c3 c3 c5 c5 c1 c2 c4 c4 c6 c6 c2 WGHT 0.029500 9.668404 FVAR 0.06031 TE1 4 0.302522 0.328476 0.644253 11.00000 0.04379 0.04040 = 0.03138 0.00105 0.01372 -0.00724 SB1 3 0.448487 0.261690 0.775920 11.00000 0.03086 0.02806 = 0.03914 -0.00593 0.01498 -0.00198 SB2 3 0.246531 0.279386 0.769450 11.00000 0.03048 0.02830 = 0.03110 -0.00368 0.01317 -0.00129 C1 1 0.535370 0.346223 0.853188 11.00000 0.03200 0.02513 = 0.02894 -0.00057 0.01069 -0.00229 C2 1 0.634458 0.351748 0.851943 11.00000 0.03214 0.02791 = 0.03257 0.00073 0.01286 -0.00105 C3 1 0.706276 0.396986 0.905080 11.00000 0.03199 0.03246 = 0.03563 0.00087 0.01231 -0.00381 AFIX 43 H3 2 0.772583 0.400544 0.903510 11.00000 -1.20000 AFIX 0 C4 1 0.680943 0.436689 0.960090 11.00000 0.03442 0.03095 = 0.03307 -0.00228 0.00801 -0.00399 AFIX 43 H4 2 0.730091 0.466810 0.996920 11.00000 -1.20000 AFIX 0 C5 1 0.583422 0.432116 0.960961 11.00000 0.04160 0.02807 = 0.03235 -0.00302 0.01489 -0.00082 AFIX 43 H5 2 0.566110 0.460107 0.998031 11.00000 -1.20000 AFIX 0 C6 1 0.510067 0.387455 0.908785 11.00000 0.03525 0.02887 = 0.02960 0.00174 0.01348 0.00075 C7 1 0.664438 0.310127 0.792734 11.00000 0.02946 0.03220 = 0.03689 -0.00191 0.01486 -0.00062 C8 1 0.711412 0.245469 0.816251 11.00000 0.02771 0.03490 = 0.04377 0.00021 0.01081 -0.00100 C9 1 0.736819 0.207534 0.759284 11.00000 0.03360 0.03525 = 0.05948 -0.00811 0.01773 0.00026 AFIX 43 H9 2 0.767638 0.163414 0.774595 11.00000 -1.20000 AFIX 0 C10 1 0.718734 0.231884 0.681657 11.00000 0.03380 0.04416 = 0.05057 -0.01715 0.01926 -0.00578 C11 1 0.672113 0.296299 0.659256 11.00000 0.03660 0.04552 = 0.04130 -0.01127 0.01984 -0.01094 AFIX 43 H11 2 0.659089 0.313689 0.605906 11.00000 -1.20000 AFIX 0 C12 1 0.644215 0.335718 0.713874 11.00000 0.02860 0.03345 = 0.03672 -0.00399 0.01261 -0.00459 C13 1 0.731608 0.216313 0.900043 11.00000 0.04403 0.03967 = 0.05112 0.00915 0.01589 0.00593 AFIX 137 H13A 2 0.666415 0.207172 0.905787 11.00000 -1.50000 H13B 2 0.771282 0.249652 0.941787 11.00000 -1.50000 H13C 2 0.770270 0.173139 0.907092 11.00000 -1.50000 AFIX 0 C14 1 0.749147 0.190560 0.621115 11.00000 0.04062 0.07005 = 0.06599 -0.03404 0.02318 -0.00635 AFIX 137 H14A 2 0.690413 0.186827 0.569053 11.00000 -1.50000 H14B 2 0.771127 0.144226 0.643169 11.00000 -1.50000 H14C 2 0.805495 0.214001 0.612115 11.00000 -1.50000 AFIX 0 C15 1 0.592942 0.405121 0.687479 11.00000 0.04124 0.03797 = 0.03976 0.00359 0.01813 -0.00212 AFIX 137 H15A 2 0.590951 0.416431 0.632772 11.00000 -1.50000 H15B 2 0.631641 0.440719 0.726371 11.00000 -1.50000 H15C 2 0.523031 0.403157 0.686200 11.00000 -1.50000 AFIX 0 C16 1 0.406430 0.386916 0.913482 11.00000 0.03228 0.03118 = 0.02849 -0.00272 0.01202 -0.00168 C17 1 0.383887 0.339391 0.964683 11.00000 0.03658 0.03239 = 0.02865 -0.00026 0.01309 -0.00081 C18 1 0.288048 0.341940 0.970388 11.00000 0.04162 0.03648 = 0.03193 -0.00169 0.01757 -0.00346 AFIX 43 H18 2 0.272637 0.309595 1.004564 11.00000 -1.20000 AFIX 0 C19 1 0.214532 0.390260 0.927688 11.00000 0.03658 0.03897 = 0.03386 -0.00765 0.01677 -0.00224 C20 1 0.238398 0.436803 0.877306 11.00000 0.03510 0.03068 = 0.03787 -0.00365 0.01318 0.00349 AFIX 43 H20 2 0.188772 0.469973 0.847327 11.00000 -1.20000 AFIX 0 C21 1 0.333209 0.436019 0.869686 11.00000 0.03751 0.02828 = 0.03151 -0.00261 0.01383 -0.00182 C22 1 0.460397 0.285700 1.012431 11.00000 0.04253 0.04203 = 0.03779 0.01021 0.01505 0.00096 AFIX 137 H22A 2 0.477686 0.256061 0.974511 11.00000 -1.50000 H22B 2 0.430897 0.257498 1.044101 11.00000 -1.50000 H22C 2 0.522396 0.308604 1.049754 11.00000 -1.50000 AFIX 0 C23 1 0.112161 0.393099 0.936266 11.00000 0.04112 0.05129 = 0.05031 -0.00534 0.02406 -0.00171 AFIX 137 H23A 2 0.061237 0.413602 0.886847 11.00000 -1.50000 H23B 2 0.118030 0.421327 0.983939 11.00000 -1.50000 H23C 2 0.090819 0.346211 0.943575 11.00000 -1.50000 AFIX 0 C24 1 0.355548 0.488054 0.814784 11.00000 0.04344 0.03166 = 0.04001 0.00437 0.01712 0.00291 AFIX 137 H24A 2 0.374015 0.463707 0.773656 11.00000 -1.50000 H24B 2 0.412433 0.517748 0.847757 11.00000 -1.50000 H24C 2 0.294680 0.516447 0.787339 11.00000 -1.50000 AFIX 0 C25 1 0.179737 0.180004 0.714918 11.00000 0.03690 0.02749 = 0.02850 -0.00395 0.01521 -0.00481 C26 1 0.230934 0.115707 0.726682 11.00000 0.03617 0.02921 = 0.03097 -0.00045 0.01484 -0.00151 C27 1 0.176915 0.058037 0.683582 11.00000 0.04805 0.02707 = 0.04120 -0.00065 0.01930 -0.00186 AFIX 43 H27 2 0.211007 0.014869 0.689565 11.00000 -1.20000 AFIX 0 C28 1 0.074872 0.062852 0.632499 11.00000 0.04811 0.03230 = 0.04168 -0.00535 0.01482 -0.01054 AFIX 43 H28 2 0.040221 0.023470 0.602663 11.00000 -1.20000 AFIX 0 C29 1 0.022954 0.124982 0.624682 11.00000 0.03805 0.03986 = 0.03821 -0.00168 0.01403 -0.00598 AFIX 43 H29 2 -0.047676 0.127789 0.591003 11.00000 -1.20000 AFIX 0 C30 1 0.074872 0.183279 0.666460 11.00000 0.03630 0.03249 = 0.03084 -0.00020 0.01524 -0.00252 C31 1 0.337521 0.104053 0.786244 11.00000 0.03856 0.02460 = 0.03351 0.00143 0.01283 0.00107 C32 1 0.358402 0.103681 0.870742 11.00000 0.04040 0.02725 = 0.03637 0.00217 0.01619 0.00054 C33 1 0.456522 0.088132 0.925398 11.00000 0.04446 0.03225 = 0.03651 0.00502 0.01375 0.00221 AFIX 43 H33 2 0.470257 0.088579 0.982416 11.00000 -1.20000 AFIX 0 C34 1 0.535360 0.071924 0.899406 11.00000 0.04302 0.03034 = 0.04574 0.00356 0.01497 0.00328 C35 1 0.513679 0.073734 0.815661 11.00000 0.04140 0.02918 = 0.05109 0.00184 0.02331 0.00408 AFIX 43 H35 2 0.566952 0.064000 0.796795 11.00000 -1.20000 AFIX 0 C36 1 0.417019 0.089252 0.758759 11.00000 0.04580 0.02493 = 0.04018 -0.00197 0.02102 -0.00006 C37 1 0.276593 0.120506 0.903823 11.00000 0.04386 0.04371 = 0.03479 0.00260 0.01720 0.00209 AFIX 137 H37A 2 0.268337 0.170737 0.904800 11.00000 -1.50000 H37B 2 0.296812 0.102152 0.959488 11.00000 -1.50000 H37C 2 0.211691 0.099517 0.868588 11.00000 -1.50000 AFIX 0 C38 1 0.640641 0.053117 0.960289 11.00000 0.04475 0.05090 = 0.05158 0.01338 0.01145 0.00548 AFIX 137 H38A 2 0.676947 0.026241 0.932676 11.00000 -1.50000 H38B 2 0.634082 0.025532 1.004611 11.00000 -1.50000 H38C 2 0.679097 0.095395 0.983021 11.00000 -1.50000 AFIX 0 C39 1 0.398516 0.092172 0.669061 11.00000 0.04619 0.04072 = 0.03737 -0.00437 0.01912 0.00444 AFIX 137 H39A 2 0.380507 0.046009 0.645082 11.00000 -1.50000 H39B 2 0.460674 0.108165 0.662300 11.00000 -1.50000 H39C 2 0.342315 0.124244 0.641383 11.00000 -1.50000 AFIX 0 C40 1 0.016362 0.248517 0.662391 11.00000 0.02909 0.03652 = 0.03244 -0.00149 0.01086 -0.00191 C41 1 -0.011966 0.266140 0.728725 11.00000 0.03205 0.03934 = 0.02996 -0.00235 0.01016 -0.00341 C42 1 -0.063995 0.326828 0.726700 11.00000 0.03199 0.04462 = 0.03383 -0.00423 0.01498 -0.00112 AFIX 43 H42 2 -0.082709 0.338028 0.771568 11.00000 -1.20000 AFIX 0 C43 1 -0.089912 0.372259 0.660476 11.00000 0.03084 0.03619 = 0.03944 -0.00546 0.01201 -0.00149 C44 1 -0.064786 0.353620 0.594283 11.00000 0.03294 0.03650 = 0.03660 0.00122 0.01146 -0.00086 AFIX 43 H44 2 -0.083495 0.383366 0.548098 11.00000 -1.20000 AFIX 0 C45 1 -0.012702 0.292232 0.593949 11.00000 0.03043 0.03899 = 0.03090 -0.00201 0.01115 -0.00208 C46 1 0.013977 0.218506 0.802391 11.00000 0.04342 0.05040 = 0.03566 0.00537 0.01814 0.00478 AFIX 137 H46A 2 0.007268 0.170301 0.784093 11.00000 -1.50000 H46B 2 -0.033018 0.227397 0.830291 11.00000 -1.50000 H46C 2 0.084396 0.227131 0.840251 11.00000 -1.50000 AFIX 0 C47 1 -0.144077 0.439150 0.661337 11.00000 0.04352 0.03886 = 0.05206 -0.00530 0.02202 0.00228 AFIX 137 H47A 2 -0.161126 0.462703 0.608664 11.00000 -1.50000 H47B 2 -0.099341 0.468779 0.705385 11.00000 -1.50000 H47C 2 -0.206995 0.429474 0.670520 11.00000 -1.50000 AFIX 0 C48 1 0.011676 0.273406 0.520417 11.00000 0.04427 0.04405 = 0.03275 0.00107 0.01600 0.00444 AFIX 137 H48A 2 -0.028893 0.233071 0.493152 11.00000 -1.50000 H48B 2 0.084625 0.262479 0.538103 11.00000 -1.50000 H48C 2 -0.004860 0.312433 0.482211 11.00000 -1.50000 AFIX 0 RESI 1 SOLV PART -1 10.5 C1 1 -0.022685 0.489264 0.453212 10.50000 0.07285 0.04639 = 0.05198 -0.00408 0.02820 -0.01756 C2 1 0.077247 0.471792 0.502943 10.50000 0.05529 0.02192 = 0.06783 0.02022 0.04185 -0.00157 AFIX 43 H2 2 0.118674 0.446940 0.480674 10.50000 -1.20000 AFIX 0 C3 1 0.116512 0.490571 0.584936 10.50000 0.05212 0.05761 = 0.06592 0.01385 0.01915 -0.00620 AFIX 43 H3 2 0.178411 0.470433 0.621230 10.50000 -1.20000 AFIX 0 C4 1 0.065740 0.538628 0.614114 10.50000 0.08800 0.05155 = 0.06988 0.01844 0.04125 -0.00265 AFIX 43 H4 2 0.097505 0.558185 0.667145 10.50000 -1.20000 AFIX 0 C5 1 -0.032256 0.557154 0.563799 10.50000 0.06396 0.04369 = 0.08778 -0.00365 0.04769 -0.00568 AFIX 43 H5 2 -0.073021 0.582881 0.585933 10.50000 -1.20000 AFIX 0 C6 1 -0.072393 0.539222 0.482206 10.50000 0.04929 0.02675 = 0.07368 0.02659 0.03551 -0.00079 AFIX 43 H6 2 -0.133248 0.560548 0.445918 10.50000 -1.20000 AFIX 0 C7 1 -0.067684 0.469560 0.366139 10.50000 0.09292 0.07126 = 0.06798 -0.00147 0.02480 -0.04652 AFIX 137 H7A 2 -0.040235 0.499473 0.334536 10.50000 -1.20000 H7B 2 -0.142180 0.474765 0.345884 10.50000 -1.20000 H7C 2 -0.050565 0.421337 0.360087 10.50000 -1.20000 PART 0 RESI 0 AFIX 0 HKLF 4 REM cvh_307m in P2(1)/c REM R1 = 0.0301 for 8544 Fo > 4sig(Fo) and 0.0366 for all 9627 data REM 536 parameters refined using 30 restraints END WGHT 0.0295 9.6732 REM Highest difference peak 1.613, deepest hole -0.667, 1-sigma level 0.091 Q1 1 0.1776 0.2793 0.7508 11.00000 0.05 1.61 Q2 1 0.5155 0.2604 0.7957 11.00000 0.05 1.44 Q3 1 0.3179 0.2805 0.7898 11.00000 0.05 1.24 Q4 1 0.2293 0.3290 0.6230 11.00000 0.05 1.16 Q5 1 0.3784 0.2634 0.7576 11.00000 0.05 1.15 Q6 1 0.3723 0.3253 0.6638 11.00000 0.05 1.14 Q7 1 0.2507 0.2543 0.8076 11.00000 0.05 0.68 Q8 1 0.4501 0.2523 0.8179 11.00000 0.05 0.60 Q9 1 0.4459 0.3027 0.7731 11.00000 0.05 0.54 Q10 1 0.2995 0.2156 0.6430 11.00000 0.05 0.52 Q11 1 0.4101 0.3780 0.6550 11.00000 0.05 0.52 Q12 1 0.2767 0.3823 0.6516 11.00000 0.05 0.50 Q13 1 0.4501 0.2002 0.7779 11.00000 0.05 0.49 Q14 1 0.5080 0.3135 0.6488 11.00000 0.05 0.45 Q15 1 0.0381 0.2613 0.7599 11.00000 0.05 0.44 Q16 1 0.3417 0.3694 0.6383 11.00000 0.05 0.44 Q17 1 0.3809 0.2815 0.8026 11.00000 0.05 0.44 Q18 1 0.5897 0.2596 0.8081 11.00000 0.05 0.43 Q19 1 0.1043 0.2761 0.7364 11.00000 0.05 0.42 Q20 1 0.1275 0.1697 0.6904 11.00000 0.05 0.39 ; _shelx_res_checksum 21504 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Te1 Te 0.30252(2) 0.32848(2) 0.64425(2) 0.03867(6) Uani 1 1 d . . . . . Sb1 Sb 0.44849(2) 0.26169(2) 0.77592(2) 0.03218(6) Uani 1 1 d . . . . . Sb2 Sb 0.24653(2) 0.27939(2) 0.76945(2) 0.02951(6) Uani 1 1 d . . . . . C1 C 0.5354(3) 0.34622(16) 0.85319(19) 0.0289(6) Uani 1 1 d . . . . . C2 C 0.6345(3) 0.35175(17) 0.8519(2) 0.0307(6) Uani 1 1 d . . . . . C3 C 0.7063(3) 0.39699(18) 0.9051(2) 0.0335(7) Uani 1 1 d . . . . . H3 H 0.772583 0.400544 0.903510 0.040 Uiso 1 1 calc R U . . . C4 C 0.6809(3) 0.43669(18) 0.9601(2) 0.0342(7) Uani 1 1 d . . . . . H4 H 0.730091 0.466810 0.996920 0.041 Uiso 1 1 calc R U . . . C5 C 0.5834(3) 0.43212(17) 0.9610(2) 0.0337(7) Uani 1 1 d . . . . . H5 H 0.566110 0.460107 0.998031 0.040 Uiso 1 1 calc R U . . . C6 C 0.5101(3) 0.38746(17) 0.9088(2) 0.0309(6) Uani 1 1 d . . . . . C7 C 0.6644(3) 0.31013(17) 0.7927(2) 0.0322(7) Uani 1 1 d . . . . . C8 C 0.7114(3) 0.24547(19) 0.8163(2) 0.0363(7) Uani 1 1 d . . . . . C9 C 0.7368(3) 0.2075(2) 0.7593(3) 0.0427(8) Uani 1 1 d . . . . . H9 H 0.767638 0.163414 0.774595 0.051 Uiso 1 1 calc R U . . . C10 C 0.7187(3) 0.2319(2) 0.6817(3) 0.0419(8) Uani 1 1 d . . . . . C11 C 0.6721(3) 0.2963(2) 0.6593(2) 0.0396(8) Uani 1 1 d . . . . . H11 H 0.659089 0.313689 0.605906 0.048 Uiso 1 1 calc R U . . . C12 C 0.6442(3) 0.33572(18) 0.7139(2) 0.0329(7) Uani 1 1 d . . . . . C13 C 0.7316(3) 0.2163(2) 0.9000(3) 0.0456(9) Uani 1 1 d . . . . . H13A H 0.666415 0.207172 0.905787 0.068 Uiso 1 1 calc R U . . . H13B H 0.771282 0.249652 0.941787 0.068 Uiso 1 1 calc R U . . . H13C H 0.770270 0.173139 0.907092 0.068 Uiso 1 1 calc R U . . . C14 C 0.7491(3) 0.1906(3) 0.6211(3) 0.0580(12) Uani 1 1 d . . . . . H14A H 0.690413 0.186827 0.569053 0.087 Uiso 1 1 calc R U . . . H14B H 0.771127 0.144226 0.643169 0.087 Uiso 1 1 calc R U . . . H14C H 0.805495 0.214001 0.612115 0.087 Uiso 1 1 calc R U . . . C15 C 0.5929(3) 0.40512(19) 0.6875(2) 0.0388(8) Uani 1 1 d . . . . . H15A H 0.590951 0.416431 0.632772 0.058 Uiso 1 1 calc R U . . . H15B H 0.631641 0.440719 0.726371 0.058 Uiso 1 1 calc R U . . . H15C H 0.523031 0.403157 0.686200 0.058 Uiso 1 1 calc R U . . . C16 C 0.4064(3) 0.38692(17) 0.91348(19) 0.0305(6) Uani 1 1 d . . . . . C17 C 0.3839(3) 0.33939(17) 0.9647(2) 0.0323(7) Uani 1 1 d . . . . . C18 C 0.2880(3) 0.34194(19) 0.9704(2) 0.0356(7) Uani 1 1 d . . . . . H18 H 0.272637 0.309595 1.004564 0.043 Uiso 1 1 calc R U . . . C19 C 0.2145(3) 0.39026(19) 0.9277(2) 0.0355(7) Uani 1 1 d . . . . . C20 C 0.2384(3) 0.43680(18) 0.8773(2) 0.0347(7) Uani 1 1 d . . . . . H20 H 0.188772 0.469973 0.847327 0.042 Uiso 1 1 calc R U . . . C21 C 0.3332(3) 0.43602(17) 0.8697(2) 0.0322(7) Uani 1 1 d . . . . . C22 C 0.4604(3) 0.2857(2) 1.0124(2) 0.0408(8) Uani 1 1 d . . . . . H22A H 0.477686 0.256061 0.974511 0.061 Uiso 1 1 calc R U . . . H22B H 0.430897 0.257498 1.044101 0.061 Uiso 1 1 calc R U . . . H22C H 0.522396 0.308604 1.049754 0.061 Uiso 1 1 calc R U . . . C23 C 0.1122(3) 0.3931(2) 0.9363(3) 0.0456(9) Uani 1 1 d . . . . . H23A H 0.061237 0.413602 0.886847 0.068 Uiso 1 1 calc R U . . . H23B H 0.118030 0.421327 0.983939 0.068 Uiso 1 1 calc R U . . . H23C H 0.090819 0.346211 0.943575 0.068 Uiso 1 1 calc R U . . . C24 C 0.3555(3) 0.48805(18) 0.8148(2) 0.0380(7) Uani 1 1 d . . . . . H24A H 0.374015 0.463707 0.773656 0.057 Uiso 1 1 calc R U . . . H24B H 0.412433 0.517748 0.847757 0.057 Uiso 1 1 calc R U . . . H24C H 0.294680 0.516447 0.787339 0.057 Uiso 1 1 calc R U . . . C25 C 0.1797(3) 0.18000(16) 0.71492(19) 0.0301(6) Uani 1 1 d . . . . . C26 C 0.2309(3) 0.11571(17) 0.7267(2) 0.0315(6) Uani 1 1 d . . . . . C27 C 0.1769(3) 0.05804(18) 0.6836(2) 0.0381(7) Uani 1 1 d . . . . . H27 H 0.211007 0.014869 0.689565 0.046 Uiso 1 1 calc R U . . . C28 C 0.0749(3) 0.06285(19) 0.6325(2) 0.0413(8) Uani 1 1 d . . . . . H28 H 0.040221 0.023470 0.602663 0.050 Uiso 1 1 calc R U . . . C29 C 0.0230(3) 0.12498(19) 0.6247(2) 0.0388(8) Uani 1 1 d . . . . . H29 H -0.047676 0.127789 0.591003 0.047 Uiso 1 1 calc R U . . . C30 C 0.0749(3) 0.18328(17) 0.6665(2) 0.0325(7) Uani 1 1 d . . . . . C31 C 0.3375(3) 0.10405(16) 0.7862(2) 0.0325(7) Uani 1 1 d . . . . . C32 C 0.3584(3) 0.10368(17) 0.8707(2) 0.0342(7) Uani 1 1 d . . . . . C33 C 0.4565(3) 0.08813(18) 0.9254(2) 0.0382(7) Uani 1 1 d . . . . . H33 H 0.470257 0.088579 0.982416 0.046 Uiso 1 1 calc R U . . . C34 C 0.5354(3) 0.07192(19) 0.8994(2) 0.0402(8) Uani 1 1 d . . . . . C35 C 0.5137(3) 0.07373(18) 0.8157(2) 0.0388(8) Uani 1 1 d . . . . . H35 H 0.566952 0.064000 0.796795 0.047 Uiso 1 1 calc R U . . . C36 C 0.4170(3) 0.08925(17) 0.7588(2) 0.0356(7) Uani 1 1 d . . . . . C37 C 0.2766(3) 0.1205(2) 0.9038(2) 0.0401(8) Uani 1 1 d . . . . . H37A H 0.268337 0.170737 0.904800 0.060 Uiso 1 1 calc R U . . . H37B H 0.296812 0.102152 0.959488 0.060 Uiso 1 1 calc R U . . . H37C H 0.211691 0.099517 0.868588 0.060 Uiso 1 1 calc R U . . . C38 C 0.6406(3) 0.0531(2) 0.9603(3) 0.0511(10) Uani 1 1 d . . . . . H38A H 0.676947 0.026241 0.932676 0.077 Uiso 1 1 calc R U . . . H38B H 0.634082 0.025532 1.004611 0.077 Uiso 1 1 calc R U . . . H38C H 0.679097 0.095395 0.983021 0.077 Uiso 1 1 calc R U . . . C39 C 0.3985(3) 0.0922(2) 0.6691(2) 0.0405(8) Uani 1 1 d . . . . . H39A H 0.380507 0.046009 0.645082 0.061 Uiso 1 1 calc R U . . . H39B H 0.460674 0.108165 0.662300 0.061 Uiso 1 1 calc R U . . . H39C H 0.342315 0.124244 0.641383 0.061 Uiso 1 1 calc R U . . . C40 C 0.0164(3) 0.24852(18) 0.6624(2) 0.0329(7) Uani 1 1 d . . . . . C41 C -0.0120(3) 0.26614(19) 0.7287(2) 0.0342(7) Uani 1 1 d . . . . . C42 C -0.0640(3) 0.32683(19) 0.7267(2) 0.0361(7) Uani 1 1 d . . . . . H42 H -0.082709 0.338028 0.771568 0.043 Uiso 1 1 calc R U . . . C43 C -0.0899(3) 0.37226(19) 0.6605(2) 0.0359(7) Uani 1 1 d . . . . . C44 C -0.0648(3) 0.35362(19) 0.5943(2) 0.0359(7) Uani 1 1 d . . . . . H44 H -0.083495 0.383366 0.548098 0.043 Uiso 1 1 calc R U . . . C45 C -0.0127(3) 0.29223(19) 0.5939(2) 0.0336(7) Uani 1 1 d . . . . . C46 C 0.0140(3) 0.2185(2) 0.8024(2) 0.0422(8) Uani 1 1 d . . . . . H46A H 0.007268 0.170301 0.784093 0.063 Uiso 1 1 calc R U . . . H46B H -0.033018 0.227397 0.830291 0.063 Uiso 1 1 calc R U . . . H46C H 0.084396 0.227131 0.840251 0.063 Uiso 1 1 calc R U . . . C47 C -0.1441(3) 0.4391(2) 0.6613(3) 0.0437(8) Uani 1 1 d . . . . . H47A H -0.161126 0.462703 0.608664 0.065 Uiso 1 1 calc R U . . . H47B H -0.099341 0.468779 0.705385 0.065 Uiso 1 1 calc R U . . . H47C H -0.206995 0.429474 0.670520 0.065 Uiso 1 1 calc R U . . . C48 C 0.0117(3) 0.2734(2) 0.5204(2) 0.0399(8) Uani 1 1 d . . . . . H48A H -0.028893 0.233071 0.493152 0.060 Uiso 1 1 calc R U . . . H48B H 0.084625 0.262479 0.538103 0.060 Uiso 1 1 calc R U . . . H48C H -0.004860 0.312433 0.482211 0.060 Uiso 1 1 calc R U . . . C1_1 C -0.0227(7) 0.4893(5) 0.4532(5) 0.056(2) Uani 0.5 1 d D . P A -1 C2_1 C 0.0772(11) 0.4718(8) 0.5029(7) 0.043(4) Uani 0.5 1 d D . P A -1 H2_1 H 0.118674 0.446940 0.480674 0.051 Uiso 0.5 1 calc R U P A -1 C3_1 C 0.1165(7) 0.4906(5) 0.5849(6) 0.059(2) Uani 0.5 1 d D . P A -1 H3_1 H 0.178411 0.470433 0.621230 0.071 Uiso 0.5 1 calc R U P A -1 C4_1 C 0.0657(12) 0.5386(11) 0.6141(9) 0.066(5) Uani 0.5 1 d D . P A -1 H4_1 H 0.097505 0.558185 0.667145 0.080 Uiso 0.5 1 calc R U P A -1 C5_1 C -0.0323(7) 0.5572(5) 0.5638(6) 0.060(2) Uani 0.5 1 d D . P A -1 H5_1 H -0.073021 0.582881 0.585933 0.071 Uiso 0.5 1 calc R U P A -1 C6_1 C -0.0724(11) 0.5392(8) 0.4822(7) 0.046(4) Uani 0.5 1 d D . P A -1 H6_1 H -0.133248 0.560548 0.445918 0.056 Uiso 0.5 1 calc R U P A -1 C7_1 C -0.0677(15) 0.4696(12) 0.3661(13) 0.079(7) Uani 0.5 1 d . . P A -1 H7A_1 H -0.040235 0.499473 0.334536 0.095 Uiso 0.5 1 calc R U P A -1 H7B_1 H -0.142180 0.474765 0.345884 0.095 Uiso 0.5 1 calc R U P A -1 H7C_1 H -0.050565 0.421337 0.360087 0.095 Uiso 0.5 1 calc R U P A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te1 0.04379(13) 0.04040(12) 0.03138(11) 0.00105(8) 0.01372(9) -0.00724(9) Sb1 0.03086(11) 0.02806(11) 0.03914(12) -0.00593(8) 0.01498(9) -0.00198(8) Sb2 0.03048(11) 0.02830(10) 0.03110(10) -0.00368(7) 0.01317(8) -0.00129(8) C1 0.0320(16) 0.0251(14) 0.0289(15) -0.0006(11) 0.0107(12) -0.0023(12) C2 0.0321(16) 0.0279(15) 0.0326(16) 0.0007(12) 0.0129(13) -0.0010(12) C3 0.0320(17) 0.0325(16) 0.0356(16) 0.0009(13) 0.0123(13) -0.0038(13) C4 0.0344(17) 0.0310(16) 0.0331(16) -0.0023(13) 0.0080(13) -0.0040(13) C5 0.0416(19) 0.0281(15) 0.0324(16) -0.0030(12) 0.0149(14) -0.0008(13) C6 0.0353(17) 0.0289(15) 0.0296(15) 0.0017(12) 0.0135(13) 0.0008(13) C7 0.0295(16) 0.0322(16) 0.0369(17) -0.0019(13) 0.0149(13) -0.0006(13) C8 0.0277(16) 0.0349(17) 0.0438(19) 0.0002(14) 0.0108(14) -0.0010(13) C9 0.0336(19) 0.0352(18) 0.059(2) -0.0081(16) 0.0177(17) 0.0003(15) C10 0.0338(19) 0.044(2) 0.051(2) -0.0171(16) 0.0193(16) -0.0058(15) C11 0.0366(19) 0.046(2) 0.0413(19) -0.0113(15) 0.0198(15) -0.0109(15) C12 0.0286(16) 0.0335(17) 0.0367(17) -0.0040(13) 0.0126(13) -0.0046(13) C13 0.044(2) 0.040(2) 0.051(2) 0.0092(16) 0.0159(18) 0.0059(16) C14 0.041(2) 0.070(3) 0.066(3) -0.034(2) 0.023(2) -0.006(2) C15 0.0412(19) 0.0380(18) 0.0398(18) 0.0036(14) 0.0181(15) -0.0021(15) C16 0.0323(16) 0.0312(16) 0.0285(15) -0.0027(12) 0.0120(13) -0.0017(13) C17 0.0366(18) 0.0324(16) 0.0286(15) -0.0003(12) 0.0131(13) -0.0008(13) C18 0.0416(19) 0.0365(17) 0.0319(16) -0.0017(13) 0.0176(14) -0.0035(14) C19 0.0366(18) 0.0390(18) 0.0339(16) -0.0076(13) 0.0168(14) -0.0022(14) C20 0.0351(18) 0.0307(16) 0.0379(17) -0.0036(13) 0.0132(14) 0.0035(13) C21 0.0375(18) 0.0283(15) 0.0315(16) -0.0026(12) 0.0138(13) -0.0018(13) C22 0.043(2) 0.042(2) 0.0378(18) 0.0102(15) 0.0150(16) 0.0010(16) C23 0.041(2) 0.051(2) 0.050(2) -0.0053(17) 0.0241(18) -0.0017(17) C24 0.043(2) 0.0317(17) 0.0400(18) 0.0044(14) 0.0171(15) 0.0029(14) C25 0.0369(17) 0.0275(15) 0.0285(15) -0.0039(12) 0.0152(13) -0.0048(13) C26 0.0362(17) 0.0292(16) 0.0310(15) -0.0005(12) 0.0148(13) -0.0015(13) C27 0.048(2) 0.0271(16) 0.0412(18) -0.0007(13) 0.0193(16) -0.0019(14) C28 0.048(2) 0.0323(18) 0.0417(19) -0.0054(14) 0.0148(16) -0.0105(15) C29 0.0380(19) 0.0399(19) 0.0382(18) -0.0017(14) 0.0140(15) -0.0060(15) C30 0.0363(18) 0.0325(16) 0.0308(15) -0.0002(12) 0.0152(13) -0.0025(13) C31 0.0386(18) 0.0246(15) 0.0335(16) 0.0014(12) 0.0128(14) 0.0011(13) C32 0.0404(19) 0.0272(15) 0.0364(17) 0.0022(13) 0.0162(14) 0.0005(13) C33 0.044(2) 0.0322(17) 0.0365(17) 0.0050(13) 0.0137(15) 0.0022(15) C34 0.043(2) 0.0303(17) 0.046(2) 0.0036(14) 0.0150(16) 0.0033(15) C35 0.041(2) 0.0292(16) 0.051(2) 0.0018(14) 0.0233(17) 0.0041(14) C36 0.046(2) 0.0249(15) 0.0402(18) -0.0020(13) 0.0210(15) -0.0001(14) C37 0.044(2) 0.044(2) 0.0348(17) 0.0026(14) 0.0172(15) 0.0021(16) C38 0.045(2) 0.051(2) 0.052(2) 0.0134(18) 0.0114(18) 0.0055(18) C39 0.046(2) 0.0407(19) 0.0374(18) -0.0044(15) 0.0191(16) 0.0044(16) C40 0.0291(16) 0.0365(17) 0.0324(16) -0.0015(13) 0.0109(13) -0.0019(13) C41 0.0320(17) 0.0393(18) 0.0300(16) -0.0023(13) 0.0102(13) -0.0034(14) C42 0.0320(17) 0.0446(19) 0.0338(17) -0.0042(14) 0.0150(14) -0.0011(14) C43 0.0308(17) 0.0362(18) 0.0394(18) -0.0055(14) 0.0120(14) -0.0015(14) C44 0.0329(17) 0.0365(18) 0.0366(17) 0.0012(14) 0.0115(14) -0.0009(14) C45 0.0304(16) 0.0390(18) 0.0309(16) -0.0020(13) 0.0111(13) -0.0021(14) C46 0.043(2) 0.050(2) 0.0357(18) 0.0054(15) 0.0181(16) 0.0048(17) C47 0.044(2) 0.0389(19) 0.052(2) -0.0053(16) 0.0220(17) 0.0023(16) C48 0.044(2) 0.044(2) 0.0328(17) 0.0011(14) 0.0160(15) 0.0044(16) C1_1 0.073(6) 0.046(5) 0.052(5) -0.004(4) 0.028(5) -0.018(4) C2_1 0.055(6) 0.022(6) 0.068(7) 0.020(5) 0.042(5) -0.002(4) C3_1 0.052(5) 0.058(6) 0.066(6) 0.014(5) 0.019(5) -0.006(4) C4_1 0.088(11) 0.052(7) 0.070(11) 0.018(7) 0.041(8) -0.003(7) C5_1 0.064(6) 0.044(5) 0.088(7) -0.004(5) 0.048(6) -0.006(4) C6_1 0.049(6) 0.027(6) 0.074(8) 0.027(5) 0.036(6) -0.001(4) C7_1 0.093(12) 0.071(12) 0.068(10) -0.001(10) 0.025(8) -0.047(9) 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' Sb Sb -0.0562 5.8946 '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' 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 Sb1 Te1 Sb2 61.316(8) . . ? C1 Sb1 Te1 103.75(8) . . ? C1 Sb1 Sb2 104.70(9) . . ? Te1 Sb1 Sb2 59.473(8) . . ? C25 Sb2 Te1 98.93(8) . . ? C25 Sb2 Sb1 99.83(9) . . ? Te1 Sb2 Sb1 59.212(8) . . ? C6 C1 C2 118.8(3) . . ? C6 C1 Sb1 128.8(2) . . ? C2 C1 Sb1 111.9(2) . . ? C3 C2 C1 120.6(3) . . ? C3 C2 C7 118.6(3) . . ? C1 C2 C7 120.8(3) . . ? C4 C3 C2 120.2(3) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C5 C4 C3 119.6(3) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C4 C5 C6 121.7(3) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C5 C6 C1 119.3(3) . . ? C5 C6 C16 117.7(3) . . ? C1 C6 C16 123.0(3) . . ? C12 C7 C8 120.3(3) . . ? C12 C7 C2 119.8(3) . . ? C8 C7 C2 119.9(3) . . ? C9 C8 C7 118.5(4) . . ? C9 C8 C13 120.3(3) . . ? C7 C8 C13 121.1(3) . . ? C10 C9 C8 122.3(4) . . ? C10 C9 H9 118.9 . . ? C8 C9 H9 118.9 . . ? C9 C10 C11 118.5(3) . . ? C9 C10 C14 121.6(4) . . ? C11 C10 C14 120.0(4) . . ? C10 C11 C12 121.2(4) . . ? C10 C11 H11 119.4 . . ? C12 C11 H11 119.4 . . ? C11 C12 C7 119.2(3) . . ? C11 C12 C15 119.9(3) . . ? C7 C12 C15 120.9(3) . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C21 C16 C17 119.9(3) . . ? C21 C16 C6 119.8(3) . . ? C17 C16 C6 120.2(3) . . ? C18 C17 C16 119.0(3) . . ? C18 C17 C22 119.6(3) . . ? C16 C17 C22 121.4(3) . . ? C19 C18 C17 122.1(3) . . ? C19 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? C18 C19 C20 118.0(3) . . ? C18 C19 C23 121.2(3) . . ? C20 C19 C23 120.8(3) . . ? C19 C20 C21 121.8(3) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C20 C21 C16 119.3(3) . . ? C20 C21 C24 119.7(3) . . ? C16 C21 C24 121.0(3) . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C26 119.5(3) . . ? C30 C25 Sb2 114.0(2) . . ? C26 C25 Sb2 126.5(2) . . ? C27 C26 C25 118.5(3) . . ? C27 C26 C31 117.3(3) . . ? C25 C26 C31 124.1(3) . . ? C28 C27 C26 121.2(3) . . ? C28 C27 H27 119.4 . . ? C26 C27 H27 119.4 . . ? C27 C28 C29 120.3(3) . . ? C27 C28 H28 119.9 . . ? C29 C28 H28 119.9 . . ? C28 C29 C30 119.7(4) . . ? C28 C29 H29 120.1 . . ? C30 C29 H29 120.1 . . ? C29 C30 C25 120.5(3) . . ? C29 C30 C40 119.1(3) . . ? C25 C30 C40 120.3(3) . . ? C32 C31 C36 119.3(3) . . ? C32 C31 C26 119.9(3) . . ? C36 C31 C26 120.7(3) . . ? C33 C32 C31 119.4(3) . . ? C33 C32 C37 119.0(3) . . ? C31 C32 C37 121.6(3) . . ? C32 C33 C34 122.2(3) . . ? C32 C33 H33 118.9 . . ? C34 C33 H33 118.9 . . ? C33 C34 C35 117.6(4) . . ? C33 C34 C38 121.0(4) . . ? C35 C34 C38 121.5(4) . . ? C36 C35 C34 122.3(3) . . ? C36 C35 H35 118.8 . . ? C34 C35 H35 118.8 . . ? C35 C36 C31 119.2(3) . . ? C35 C36 C39 120.1(3) . . ? C31 C36 C39 120.7(3) . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C34 C38 H38A 109.5 . . ? C34 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C34 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C36 C39 H39A 109.5 . . ? C36 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C36 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C45 C40 C41 119.0(3) . . ? C45 C40 C30 121.8(3) . . ? C41 C40 C30 119.2(3) . . ? C42 C41 C40 119.9(3) . . ? C42 C41 C46 119.5(3) . . ? C40 C41 C46 120.6(3) . . ? C41 C42 C43 121.8(3) . . ? C41 C42 H42 119.1 . . ? C43 C42 H42 119.1 . . ? C44 C43 C42 118.1(3) . . ? C44 C43 C47 121.6(3) . . ? C42 C43 C47 120.4(3) . . ? C43 C44 C45 121.7(3) . . ? C43 C44 H44 119.1 . . ? C45 C44 H44 119.1 . . ? C44 C45 C40 119.4(3) . . ? C44 C45 C48 120.1(3) . . ? C40 C45 C48 120.5(3) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C43 C47 H47A 109.5 . . ? C43 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C43 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C2_1 C1_1 C6_1 117.8(8) . . ? C2_1 C1_1 C7_1 121.9(11) . . ? C6_1 C1_1 C7_1 118.8(12) . . ? C3_1 C2_1 C1_1 120.2(9) . . ? C3_1 C2_1 H2_1 119.9 . . ? C1_1 C2_1 H2_1 119.9 . . ? C4_1 C3_1 C2_1 120.3(9) . . ? C4_1 C3_1 H3_1 119.9 . . ? C2_1 C3_1 H3_1 119.9 . . ? C5_1 C4_1 C3_1 118.0(10) . . ? C5_1 C4_1 H4_1 121.0 . . ? C3_1 C4_1 H4_1 121.0 . . ? C6_1 C5_1 C4_1 121.5(9) . . ? C6_1 C5_1 H5_1 119.2 . . ? C4_1 C5_1 H5_1 119.2 . . ? C5_1 C6_1 C1_1 119.4(9) . . ? C5_1 C6_1 H6_1 120.3 . . ? C1_1 C6_1 H6_1 120.3 . . ? C1_1 C7_1 H7A_1 109.5 . . ? C1_1 C7_1 H7B_1 109.5 . . ? H7A_1 C7_1 H7B_1 109.5 . . ? C1_1 C7_1 H7C_1 109.5 . . ? H7A_1 C7_1 H7C_1 109.5 . . ? H7B_1 C7_1 H7C_1 109.5 . . ? 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 Sb1 2.7736(3) . ? Te1 Sb2 2.7811(3) . ? Sb1 C1 2.185(3) . ? Sb1 Sb2 2.8324(3) . ? Sb2 C25 2.197(3) . ? C1 C6 1.412(4) . ? C1 C2 1.412(5) . ? C2 C3 1.398(5) . ? C2 C7 1.502(4) . ? C3 C4 1.387(5) . ? C3 H3 0.9500 . ? C4 C5 1.386(5) . ? C4 H4 0.9500 . ? C5 C6 1.395(5) . ? C5 H5 0.9500 . ? C6 C16 1.497(5) . ? C7 C12 1.401(5) . ? C7 C8 1.403(5) . ? C8 C9 1.397(5) . ? C8 C13 1.506(5) . ? C9 C10 1.378(6) . ? C9 H9 0.9500 . ? C10 C11 1.395(6) . ? C10 C14 1.521(5) . ? C11 C12 1.398(5) . ? C11 H11 0.9500 . ? C12 C15 1.513(5) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C21 1.402(5) . ? C16 C17 1.408(5) . ? C17 C18 1.396(5) . ? C17 C22 1.506(5) . ? C18 C19 1.389(5) . ? C18 H18 0.9500 . ? C19 C20 1.394(5) . ? C19 C23 1.511(5) . ? C20 C21 1.396(5) . ? C20 H20 0.9500 . ? C21 C24 1.511(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C30 1.404(5) . ? C25 C26 1.414(5) . ? C26 C27 1.402(5) . ? C26 C31 1.491(5) . ? C27 C28 1.384(6) . ? C27 H27 0.9500 . ? C28 C29 1.388(5) . ? C28 H28 0.9500 . ? C29 C30 1.395(5) . ? C29 H29 0.9500 . ? C30 C40 1.496(5) . ? C31 C32 1.406(5) . ? C31 C36 1.411(5) . ? C32 C33 1.389(5) . ? C32 C37 1.514(5) . ? C33 C34 1.391(5) . ? C33 H33 0.9500 . ? C34 C35 1.392(5) . ? C34 C38 1.513(6) . ? C35 C36 1.387(5) . ? C35 H35 0.9500 . ? C36 C39 1.505(5) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C45 1.403(5) . ? C40 C41 1.415(5) . ? C41 C42 1.379(5) . ? C41 C46 1.521(5) . ? C42 C43 1.396(5) . ? C42 H42 0.9500 . ? C43 C44 1.391(5) . ? C43 C47 1.507(5) . ? C44 C45 1.399(5) . ? C44 H44 0.9500 . ? C45 C48 1.508(5) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C1_1 C2_1 1.392(11) . ? C1_1 C6_1 1.401(11) . ? C1_1 C7_1 1.47(2) . ? C2_1 C3_1 1.388(11) . ? C2_1 H2_1 0.9500 . ? C3_1 C4_1 1.387(12) . ? C3_1 H3_1 0.9500 . ? C4_1 C5_1 1.379(12) . ? C4_1 H4_1 0.9500 . ? C5_1 C6_1 1.377(11) . ? C5_1 H5_1 0.9500 . ? C6_1 H6_1 0.9500 . ? C7_1 H7A_1 0.9800 . ? C7_1 H7B_1 0.9800 . ? C7_1 H7C_1 0.9800 . ?