#------------------------------------------------------------------------------ #$Date: 2026-06-29 23:18:23 +0100 (Mon, 29 Jun 2026) $ #$Revision: 306677 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577462.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_1577462 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 H53 Bi2 Te' _chemical_formula_weight 1211.49 _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 113.038(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.2932(7) _cell_length_b 19.3058(10) _cell_length_c 17.5967(9) _cell_measurement_reflns_used 9713 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 80.09 _cell_measurement_theta_min 3.36 _cell_volume 4468.4(4) _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 0.0665 _diffrn_reflns_av_unetI/netI 0.0203 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 183595 _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 80.740 _diffrn_reflns_theta_min 3.360 _diffrn_source 'micro-focus sealed tube' _diffrn_source_type 'INCOATEC I\mS 3.0' _exptl_absorpt_coefficient_mu 20.564 _exptl_absorpt_correction_T_max 0.21 _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 'reddish orange' _exptl_crystal_density_diffrn 1.801 _exptl_crystal_description needle _exptl_crystal_F_000 2308 _exptl_crystal_size_max 0.281 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.037 _refine_diff_density_max 0.774 _refine_diff_density_min -1.236 _refine_diff_density_rms 0.112 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 499 _refine_ls_number_reflns 9762 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0246 _refine_ls_R_factor_gt 0.0220 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+11.5129P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0540 _refine_ls_wR_factor_ref 0.0560 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9066 _reflns_number_total 9762 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02907h2.cif _cod_data_source_block cvh_304m _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1577462 _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 0.069 _shelx_estimated_absorpt_t_max 0.517 _exptl_absorpt_special_details ; Crystal faces: H K L d(mm) 1.000 0.000 -1.000 0.09100 -1.000 0.000 1.000 0.09900 1.000 -1.000 0.000 0.02400 -1.000 1.000 0.000 0.01300 0.000 -1.000 0.000 0.02100 0.000 1.000 0.000 0.04000 0.000 -1.000 -1.000 0.08800 0.000 1.000 1.000 0.12500 -1.000 -1.000 0.000 0.00800 0.000 0.000 1.000 0.13200 0.000 0.000 -1.000 0.10100 1.000 0.000 0.000 0.01800 -1.000 0.000 0.000 0.00400 ; _shelx_res_file ; TITL cvh_304m in P2(1)/c cvh_304m.res created by SHELXL-2017/1 at 13:53:05 on 14-Aug-2025 CELL 1.54178 14.29320 19.30580 17.59670 90.0000 113.0380 90.0000 ZERR 4.00 0.00070 0.00100 0.00090 0.0000 0.0020 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H Bi Te UNIT 204 212 8 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 SIZE 0.037 0.08 0.281 L.S. 16 BOND $H ACTA FMAP 2 PLAN 20 WGHT 0.024300 11.512900 FVAR 0.04477 BI1 3 0.242746 0.720870 0.767383 11.00000 0.02237 0.02083 = 0.02584 0.00427 0.01061 0.00161 BI2 3 0.451968 0.741651 0.772550 11.00000 0.02168 0.01993 = 0.03211 0.00538 0.01050 0.00138 TE1 4 0.299546 0.671462 0.637212 11.00000 0.03286 0.03165 = 0.02607 -0.00150 0.01030 0.00413 C1 1 0.173865 0.825764 0.711041 11.00000 0.02561 0.02107 = 0.02477 0.00362 0.01259 0.00520 C2 1 0.225646 0.889372 0.722297 11.00000 0.02969 0.02185 = 0.02612 0.00106 0.01317 0.00221 C3 1 0.173022 0.947594 0.677748 11.00000 0.03817 0.01977 = 0.03398 0.00051 0.01444 0.00201 AFIX 43 H3 2 0.207775 0.990429 0.683203 11.00000 -1.20000 AFIX 0 C4 1 0.070933 0.943108 0.625948 11.00000 0.03817 0.02566 = 0.03279 0.00731 0.01379 0.01085 AFIX 43 H4 2 0.036693 0.982530 0.595344 11.00000 -1.20000 AFIX 0 C5 1 0.018775 0.881320 0.618717 11.00000 0.02976 0.03391 = 0.02483 0.00307 0.00873 0.00704 AFIX 43 H5 2 -0.051550 0.878815 0.584369 11.00000 -1.20000 AFIX 0 C6 1 0.069156 0.823106 0.661590 11.00000 0.02533 0.02822 = 0.02532 0.00209 0.01125 0.00374 C7 1 0.332741 0.899676 0.782937 11.00000 0.03011 0.01881 = 0.02675 0.00053 0.01107 -0.00068 C8 1 0.354204 0.900020 0.868073 11.00000 0.03231 0.01980 = 0.02943 -0.00113 0.01369 0.00022 C9 1 0.452975 0.914297 0.923597 11.00000 0.03499 0.02787 = 0.03020 -0.00441 0.01151 -0.00087 AFIX 43 H9 2 0.467409 0.914265 0.981083 11.00000 -1.20000 AFIX 0 C10 1 0.531269 0.928628 0.897359 11.00000 0.03266 0.02440 = 0.03839 -0.00466 0.01160 -0.00290 C11 1 0.509253 0.926727 0.813180 11.00000 0.03341 0.02419 = 0.03864 -0.00087 0.01701 -0.00375 AFIX 43 H11 2 0.562103 0.935217 0.794380 11.00000 -1.20000 AFIX 0 C12 1 0.411263 0.912633 0.755447 11.00000 0.03323 0.01748 = 0.03229 0.00187 0.01483 0.00030 C13 1 0.273791 0.884534 0.901249 11.00000 0.03861 0.03553 = 0.02915 -0.00379 0.01677 -0.00308 AFIX 137 H13A 2 0.209418 0.905921 0.865433 11.00000 -1.50000 H13B 2 0.294960 0.903327 0.957234 11.00000 -1.50000 H13C 2 0.264764 0.834295 0.902630 11.00000 -1.50000 AFIX 0 C14 1 0.636671 0.946153 0.959409 11.00000 0.03098 0.04387 = 0.04978 -0.01577 0.01046 -0.00436 AFIX 137 H14A 2 0.675838 0.967875 0.930914 11.00000 -1.50000 H14B 2 0.671001 0.903677 0.986796 11.00000 -1.50000 H14C 2 0.631449 0.978258 1.000710 11.00000 -1.50000 AFIX 0 C15 1 0.392300 0.909634 0.664974 11.00000 0.04085 0.03396 = 0.03268 0.00499 0.01913 -0.00023 AFIX 137 H15A 2 0.337872 0.876338 0.637088 11.00000 -1.50000 H15B 2 0.454589 0.895042 0.658745 11.00000 -1.50000 H15C 2 0.372115 0.955573 0.640289 11.00000 -1.50000 AFIX 0 C16 1 0.011907 0.757483 0.659299 11.00000 0.02035 0.02760 = 0.02929 0.00540 0.00907 0.00435 C17 1 -0.013070 0.740708 0.727281 11.00000 0.02515 0.03512 = 0.02626 0.00351 0.01242 0.00419 C18 1 -0.061555 0.678405 0.726872 11.00000 0.02435 0.03739 = 0.02884 0.00620 0.01096 0.00024 AFIX 43 H18 2 -0.078483 0.667383 0.772563 11.00000 -1.20000 AFIX 0 C19 1 -0.086141 0.631751 0.662334 11.00000 0.02145 0.03382 = 0.03313 0.00568 0.00975 0.00395 C20 1 -0.062896 0.649522 0.595066 11.00000 0.02528 0.03066 = 0.02875 0.00415 0.00935 0.00281 AFIX 43 H20 2 -0.079823 0.618250 0.549969 11.00000 -1.20000 AFIX 0 C21 1 -0.015405 0.712016 0.592041 11.00000 0.02193 0.03199 = 0.02259 0.00250 0.00539 0.00437 C22 1 0.012249 0.789020 0.800138 11.00000 0.03192 0.04563 = 0.02978 -0.00167 0.01570 -0.00019 AFIX 137 H22A 2 0.005474 0.837113 0.780898 11.00000 -1.50000 H22B 2 0.082231 0.780691 0.839169 11.00000 -1.50000 H22C 2 -0.034530 0.780601 0.827620 11.00000 -1.50000 AFIX 0 C23 1 -0.136229 0.563311 0.665452 11.00000 0.03628 0.03652 = 0.04039 0.00762 0.01623 -0.00289 AFIX 137 H23A 2 -0.159755 0.541080 0.611095 11.00000 -1.50000 H23B 2 -0.194331 0.571449 0.680683 11.00000 -1.50000 H23C 2 -0.087025 0.533101 0.706595 11.00000 -1.50000 AFIX 0 C24 1 0.007316 0.729341 0.517439 11.00000 0.03139 0.03338 = 0.02852 0.00149 0.01374 -0.00275 AFIX 137 H24A 2 -0.008947 0.689398 0.480123 11.00000 -1.50000 H24B 2 0.079565 0.740751 0.535079 11.00000 -1.50000 H24C 2 -0.033906 0.769131 0.488638 11.00000 -1.50000 AFIX 0 C25 1 0.541983 0.652663 0.855340 11.00000 0.02414 0.01708 = 0.02208 0.00314 0.00781 0.00349 C26 1 0.515233 0.611605 0.909302 11.00000 0.02480 0.02117 = 0.02360 -0.00336 0.00889 -0.00043 C27 1 0.588042 0.565925 0.963067 11.00000 0.03222 0.02030 = 0.02433 0.00027 0.01094 -0.00005 AFIX 43 H27 2 0.570146 0.537451 0.999328 11.00000 -1.20000 AFIX 0 C28 1 0.685314 0.561777 0.964013 11.00000 0.02903 0.02302 = 0.02802 0.00159 0.00751 0.00522 AFIX 43 H28 2 0.733762 0.531203 1.001277 11.00000 -1.20000 AFIX 0 C29 1 0.711899 0.602542 0.910198 11.00000 0.02390 0.02437 = 0.02868 -0.00049 0.00969 0.00342 AFIX 43 H29 2 0.778350 0.599536 0.910428 11.00000 -1.20000 AFIX 0 C30 1 0.640850 0.647741 0.856024 11.00000 0.02197 0.02065 = 0.02404 -0.00230 0.00635 -0.00055 C31 1 0.411717 0.612714 0.912607 11.00000 0.02636 0.01985 = 0.02313 0.00332 0.01190 0.00135 C32 1 0.390046 0.661095 0.963383 11.00000 0.02820 0.02649 = 0.02386 -0.00109 0.01143 0.00081 C33 1 0.294987 0.659335 0.968424 11.00000 0.03385 0.02866 = 0.02886 0.00185 0.01640 0.00421 AFIX 43 H33 2 0.280605 0.691886 1.002887 11.00000 -1.20000 AFIX 0 C34 1 0.220903 0.611657 0.924802 11.00000 0.02779 0.03000 = 0.03007 0.00843 0.01562 0.00331 C35 1 0.243597 0.564635 0.873948 11.00000 0.02822 0.02327 = 0.03285 0.00436 0.01191 -0.00204 AFIX 43 H35 2 0.193625 0.531756 0.843292 11.00000 -1.20000 AFIX 0 C36 1 0.337219 0.564654 0.866997 11.00000 0.03017 0.02116 = 0.02506 0.00232 0.01219 -0.00041 C37 1 0.467244 0.714185 1.012261 11.00000 0.03431 0.03602 = 0.03387 -0.01073 0.01421 -0.00215 AFIX 137 H37A 2 0.482024 0.745282 0.974350 11.00000 -1.50000 H37B 2 0.529857 0.690747 1.047973 11.00000 -1.50000 H37C 2 0.440120 0.741096 1.046287 11.00000 -1.50000 AFIX 0 C38 1 0.119755 0.609649 0.932950 11.00000 0.03207 0.04190 = 0.04651 0.00643 0.02216 0.00181 AFIX 137 H38A 2 0.094853 0.657014 0.932432 11.00000 -1.50000 H38B 2 0.127873 0.587072 0.985041 11.00000 -1.50000 H38C 2 0.070812 0.583556 0.886672 11.00000 -1.50000 AFIX 0 C39 1 0.358270 0.512560 0.811476 11.00000 0.03340 0.02536 = 0.03509 -0.00431 0.01451 -0.00210 AFIX 137 H39A 2 0.296174 0.486346 0.780777 11.00000 -1.50000 H39B 2 0.411816 0.480678 0.845112 11.00000 -1.50000 H39C 2 0.380461 0.536895 0.772555 11.00000 -1.50000 AFIX 0 C40 1 0.671347 0.691175 0.798768 11.00000 0.01595 0.02452 = 0.02818 0.00166 0.00808 0.00209 C41 1 0.715667 0.756317 0.825223 11.00000 0.02167 0.02564 = 0.03682 0.00233 0.00970 0.00192 C42 1 0.740679 0.797195 0.770529 11.00000 0.02476 0.02705 = 0.05216 0.00702 0.01585 -0.00002 AFIX 43 H42 2 0.770136 0.841516 0.787976 11.00000 -1.20000 AFIX 0 C43 1 0.723573 0.774693 0.691083 11.00000 0.02350 0.03914 = 0.04818 0.01886 0.01651 0.00755 C44 1 0.679473 0.710174 0.666616 11.00000 0.03085 0.03508 = 0.03443 0.01031 0.01574 0.00866 AFIX 43 H44 2 0.667096 0.694499 0.612350 11.00000 -1.20000 AFIX 0 C45 1 0.652798 0.667735 0.718360 11.00000 0.02403 0.02743 = 0.03183 0.00358 0.01077 0.00425 C46 1 0.733842 0.782994 0.910327 11.00000 0.03205 0.03308 = 0.04562 -0.01002 0.01083 -0.00614 AFIX 137 H46A 2 0.769765 0.827405 0.919211 11.00000 -1.50000 H46B 2 0.775085 0.749511 0.951752 11.00000 -1.50000 H46C 2 0.668494 0.789414 0.915362 11.00000 -1.50000 AFIX 0 C47 1 0.752235 0.819708 0.632888 11.00000 0.03663 0.05133 = 0.06047 0.02873 0.02401 0.00500 AFIX 137 H47A 2 0.791160 0.792195 0.608602 11.00000 -1.50000 H47B 2 0.793682 0.858751 0.663584 11.00000 -1.50000 H47C 2 0.690384 0.837266 0.588874 11.00000 -1.50000 AFIX 0 C48 1 0.601323 0.598995 0.688395 11.00000 0.03235 0.03026 = 0.03176 -0.00183 0.01355 0.00376 AFIX 137 H48A 2 0.530137 0.601846 0.681906 11.00000 -1.50000 H48B 2 0.636072 0.562868 0.728697 11.00000 -1.50000 H48C 2 0.604330 0.587626 0.635120 11.00000 -1.50000 AFIX 0 RESI 1 SOLV C1 1 0.021954 0.467027 0.574459 11.00000 0.07031 0.04260 = 0.06675 -0.00285 0.04090 0.00354 AFIX 43 H1 2 0.037020 0.443904 0.625553 11.00000 -1.20000 AFIX 0 C2 1 0.092627 0.511910 0.565096 11.00000 0.04719 0.04975 = 0.06869 -0.01749 0.02299 -0.00508 AFIX 43 H2 2 0.155679 0.520254 0.609829 11.00000 -1.20000 AFIX 0 C3 1 0.070358 0.544048 0.490539 11.00000 0.05385 0.03985 = 0.08673 -0.01363 0.04519 -0.01181 AFIX 43 H3 2 0.118826 0.574227 0.483456 11.00000 -1.20000 RESI 0 AFIX 0 HKLF 4 REM cvh_304m in P2(1)/c REM R1 = 0.0220 for 9066 Fo > 4sig(Fo) and 0.0246 for all 9762 data REM 499 parameters refined using 0 restraints END WGHT 0.0243 11.5124 REM Highest difference peak 0.774, deepest hole -1.236, 1-sigma level 0.112 Q1 1 0.2712 0.7486 0.8125 11.00000 0.05 0.77 Q2 1 0.3104 0.7232 0.7973 11.00000 0.05 0.75 Q3 1 0.3876 0.7417 0.7395 11.00000 0.05 0.69 Q4 1 0.3345 0.6421 0.6196 11.00000 0.05 0.66 Q5 1 0.3711 0.6734 0.6686 11.00000 0.05 0.60 Q6 1 0.2242 0.6785 0.5978 11.00000 0.05 0.56 Q7 1 0.1733 0.7212 0.7373 11.00000 0.05 0.55 Q8 1 0.0085 0.7222 0.6355 11.00000 0.05 0.55 Q9 1 0.2304 0.6431 0.6103 11.00000 0.05 0.54 Q10 1 0.4015 0.7459 0.7930 11.00000 0.05 0.54 Q11 1 0.2088 0.7533 0.6412 11.00000 0.05 0.54 Q12 1 0.1518 0.7488 0.6401 11.00000 0.05 0.53 Q13 1 0.3555 0.7167 0.6438 11.00000 0.05 0.51 Q14 1 0.3652 0.6472 0.7739 11.00000 0.05 0.51 Q15 1 0.3576 0.8210 0.6808 11.00000 0.05 0.48 Q16 1 0.2352 0.7150 0.6436 11.00000 0.05 0.46 Q17 1 0.2922 0.7173 0.7465 11.00000 0.05 0.46 Q18 1 0.1652 0.6383 0.6743 11.00000 0.05 0.44 Q19 1 0.4634 0.6904 0.6657 11.00000 0.05 0.44 Q20 1 0.5549 0.5924 0.9353 11.00000 0.05 0.44 ; _shelx_res_checksum 84996 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 Bi1 Bi 0.24275(2) 0.72087(2) 0.76738(2) 0.02265(4) Uani 1 1 d . . . . . Bi2 Bi 0.45197(2) 0.74165(2) 0.77255(2) 0.02458(4) Uani 1 1 d . . . . . Te1 Te 0.29955(2) 0.67146(2) 0.63721(2) 0.03057(5) Uani 1 1 d . . . . . C1 C 0.1739(2) 0.82576(16) 0.7110(2) 0.0230(6) Uani 1 1 d . . . . . C2 C 0.2256(3) 0.88937(17) 0.7223(2) 0.0252(6) Uani 1 1 d . . . . . C3 C 0.1730(3) 0.94759(17) 0.6777(2) 0.0305(7) Uani 1 1 d . . . . . H3 H 0.207775 0.990429 0.683203 0.037 Uiso 1 1 calc R U . . . C4 C 0.0709(3) 0.94311(18) 0.6259(2) 0.0322(7) Uani 1 1 d . . . . . H4 H 0.036693 0.982530 0.595344 0.039 Uiso 1 1 calc R U . . . C5 C 0.0188(3) 0.88132(19) 0.6187(2) 0.0301(7) Uani 1 1 d . . . . . H5 H -0.051550 0.878815 0.584369 0.036 Uiso 1 1 calc R U . . . C6 C 0.0692(3) 0.82311(17) 0.6616(2) 0.0259(6) Uani 1 1 d . . . . . C7 C 0.3327(3) 0.89968(16) 0.7829(2) 0.0252(6) Uani 1 1 d . . . . . C8 C 0.3542(3) 0.90002(17) 0.8681(2) 0.0267(7) Uani 1 1 d . . . . . C9 C 0.4530(3) 0.91430(18) 0.9236(2) 0.0314(7) Uani 1 1 d . . . . . H9 H 0.467409 0.914265 0.981083 0.038 Uiso 1 1 calc R U . . . C10 C 0.5313(3) 0.92863(18) 0.8974(2) 0.0325(7) Uani 1 1 d . . . . . C11 C 0.5093(3) 0.92673(18) 0.8132(2) 0.0312(7) Uani 1 1 d . . . . . H11 H 0.562103 0.935217 0.794380 0.037 Uiso 1 1 calc R U . . . C12 C 0.4113(3) 0.91263(16) 0.7554(2) 0.0270(7) Uani 1 1 d . . . . . C13 C 0.2738(3) 0.8845(2) 0.9012(2) 0.0334(8) Uani 1 1 d . . . . . H13A H 0.209418 0.905921 0.865433 0.050 Uiso 1 1 calc R U . . . H13B H 0.294960 0.903327 0.957234 0.050 Uiso 1 1 calc R U . . . H13C H 0.264764 0.834295 0.902630 0.050 Uiso 1 1 calc R U . . . C14 C 0.6367(3) 0.9462(2) 0.9594(3) 0.0432(9) Uani 1 1 d . . . . . H14A H 0.675838 0.967875 0.930914 0.065 Uiso 1 1 calc R U . . . H14B H 0.671001 0.903677 0.986796 0.065 Uiso 1 1 calc R U . . . H14C H 0.631449 0.978258 1.000710 0.065 Uiso 1 1 calc R U . . . C15 C 0.3923(3) 0.9096(2) 0.6650(2) 0.0344(8) Uani 1 1 d . . . . . H15A H 0.337872 0.876338 0.637088 0.052 Uiso 1 1 calc R U . . . H15B H 0.454589 0.895042 0.658745 0.052 Uiso 1 1 calc R U . . . H15C H 0.372115 0.955573 0.640289 0.052 Uiso 1 1 calc R U . . . C16 C 0.0119(2) 0.75748(17) 0.6593(2) 0.0259(7) Uani 1 1 d . . . . . C17 C -0.0131(3) 0.74071(19) 0.7273(2) 0.0281(7) Uani 1 1 d . . . . . C18 C -0.0616(3) 0.67840(19) 0.7269(2) 0.0300(7) Uani 1 1 d . . . . . H18 H -0.078483 0.667383 0.772563 0.036 Uiso 1 1 calc R U . . . C19 C -0.0861(3) 0.63175(19) 0.6623(2) 0.0298(7) Uani 1 1 d . . . . . C20 C -0.0629(3) 0.64952(18) 0.5951(2) 0.0286(7) Uani 1 1 d . . . . . H20 H -0.079823 0.618250 0.549969 0.034 Uiso 1 1 calc R U . . . C21 C -0.0154(2) 0.71202(18) 0.5920(2) 0.0265(7) Uani 1 1 d . . . . . C22 C 0.0122(3) 0.7890(2) 0.8001(2) 0.0347(8) Uani 1 1 d . . . . . H22A H 0.005474 0.837113 0.780898 0.052 Uiso 1 1 calc R U . . . H22B H 0.082231 0.780691 0.839169 0.052 Uiso 1 1 calc R U . . . H22C H -0.034530 0.780601 0.827620 0.052 Uiso 1 1 calc R U . . . C23 C -0.1362(3) 0.5633(2) 0.6655(3) 0.0374(8) Uani 1 1 d . . . . . H23A H -0.159755 0.541080 0.611095 0.056 Uiso 1 1 calc R U . . . H23B H -0.194331 0.571449 0.680683 0.056 Uiso 1 1 calc R U . . . H23C H -0.087025 0.533101 0.706595 0.056 Uiso 1 1 calc R U . . . C24 C 0.0073(3) 0.72934(19) 0.5174(2) 0.0305(7) Uani 1 1 d . . . . . H24A H -0.008947 0.689398 0.480123 0.046 Uiso 1 1 calc R U . . . H24B H 0.079565 0.740751 0.535079 0.046 Uiso 1 1 calc R U . . . H24C H -0.033906 0.769131 0.488638 0.046 Uiso 1 1 calc R U . . . C25 C 0.5420(2) 0.65266(15) 0.85534(19) 0.0215(6) Uani 1 1 d . . . . . C26 C 0.5152(2) 0.61161(16) 0.9093(2) 0.0234(6) Uani 1 1 d . . . . . C27 C 0.5880(3) 0.56592(17) 0.9631(2) 0.0257(6) Uani 1 1 d . . . . . H27 H 0.570146 0.537451 0.999328 0.031 Uiso 1 1 calc R U . . . C28 C 0.6853(3) 0.56178(17) 0.9640(2) 0.0278(7) Uani 1 1 d . . . . . H28 H 0.733762 0.531203 1.001277 0.033 Uiso 1 1 calc R U . . . C29 C 0.7119(3) 0.60254(17) 0.9102(2) 0.0258(6) Uani 1 1 d . . . . . H29 H 0.778350 0.599536 0.910428 0.031 Uiso 1 1 calc R U . . . C30 C 0.6409(2) 0.64774(16) 0.8560(2) 0.0230(6) Uani 1 1 d . . . . . C31 C 0.4117(2) 0.61271(16) 0.91261(19) 0.0224(6) Uani 1 1 d . . . . . C32 C 0.3900(3) 0.66110(17) 0.9634(2) 0.0258(6) Uani 1 1 d . . . . . C33 C 0.2950(3) 0.65933(18) 0.9684(2) 0.0292(7) Uani 1 1 d . . . . . H33 H 0.280605 0.691886 1.002887 0.035 Uiso 1 1 calc R U . . . C34 C 0.2209(3) 0.61166(18) 0.9248(2) 0.0280(7) Uani 1 1 d . . . . . C35 C 0.2436(3) 0.56464(17) 0.8739(2) 0.0281(7) Uani 1 1 d . . . . . H35 H 0.193625 0.531756 0.843292 0.034 Uiso 1 1 calc R U . . . C36 C 0.3372(3) 0.56465(17) 0.8670(2) 0.0250(6) Uani 1 1 d . . . . . C37 C 0.4672(3) 0.7142(2) 1.0123(2) 0.0345(8) Uani 1 1 d . . . . . H37A H 0.482024 0.745282 0.974350 0.052 Uiso 1 1 calc R U . . . H37B H 0.529857 0.690747 1.047973 0.052 Uiso 1 1 calc R U . . . H37C H 0.440120 0.741096 1.046287 0.052 Uiso 1 1 calc R U . . . C38 C 0.1198(3) 0.6096(2) 0.9329(3) 0.0381(8) Uani 1 1 d . . . . . H38A H 0.094853 0.657014 0.932432 0.057 Uiso 1 1 calc R U . . . H38B H 0.127873 0.587072 0.985041 0.057 Uiso 1 1 calc R U . . . H38C H 0.070812 0.583556 0.886672 0.057 Uiso 1 1 calc R U . . . C39 C 0.3583(3) 0.51256(18) 0.8115(2) 0.0309(7) Uani 1 1 d . . . . . H39A H 0.296174 0.486346 0.780777 0.046 Uiso 1 1 calc R U . . . H39B H 0.411816 0.480678 0.845112 0.046 Uiso 1 1 calc R U . . . H39C H 0.380461 0.536895 0.772555 0.046 Uiso 1 1 calc R U . . . C40 C 0.6713(2) 0.69117(17) 0.7988(2) 0.0231(6) Uani 1 1 d . . . . . C41 C 0.7157(3) 0.75632(18) 0.8252(2) 0.0286(7) Uani 1 1 d . . . . . C42 C 0.7407(3) 0.7972(2) 0.7705(3) 0.0344(8) Uani 1 1 d . . . . . H42 H 0.770136 0.841516 0.787976 0.041 Uiso 1 1 calc R U . . . C43 C 0.7236(3) 0.7747(2) 0.6911(3) 0.0362(8) Uani 1 1 d . . . . . C44 C 0.6795(3) 0.7102(2) 0.6666(2) 0.0325(7) Uani 1 1 d . . . . . H44 H 0.667096 0.694499 0.612350 0.039 Uiso 1 1 calc R U . . . C45 C 0.6528(3) 0.66773(18) 0.7184(2) 0.0278(7) Uani 1 1 d . . . . . C46 C 0.7338(3) 0.7830(2) 0.9103(3) 0.0383(9) Uani 1 1 d . . . . . H46A H 0.769765 0.827405 0.919211 0.057 Uiso 1 1 calc R U . . . H46B H 0.775085 0.749511 0.951752 0.057 Uiso 1 1 calc R U . . . H46C H 0.668494 0.789414 0.915362 0.057 Uiso 1 1 calc R U . . . C47 C 0.7522(3) 0.8197(2) 0.6329(3) 0.0479(11) Uani 1 1 d . . . . . H47A H 0.791160 0.792195 0.608602 0.072 Uiso 1 1 calc R U . . . H47B H 0.793682 0.858751 0.663584 0.072 Uiso 1 1 calc R U . . . H47C H 0.690384 0.837266 0.588874 0.072 Uiso 1 1 calc R U . . . C48 C 0.6013(3) 0.59899(19) 0.6884(2) 0.0311(7) Uani 1 1 d . . . . . H48A H 0.530137 0.601846 0.681906 0.047 Uiso 1 1 calc R U . . . H48B H 0.636072 0.562868 0.728697 0.047 Uiso 1 1 calc R U . . . H48C H 0.604330 0.587626 0.635120 0.047 Uiso 1 1 calc R U . . . C1_1 C 0.0220(4) 0.4670(3) 0.5745(3) 0.0555(12) Uani 1 1 d . . . . . H1_1 H 0.037020 0.443904 0.625553 0.067 Uiso 1 1 calc R U . . . C2_1 C 0.0926(4) 0.5119(3) 0.5651(4) 0.0551(12) Uani 1 1 d . . . . . H2_1 H 0.155679 0.520254 0.609829 0.066 Uiso 1 1 calc R U . . . C3_1 C 0.0704(4) 0.5440(2) 0.4905(4) 0.0547(12) Uani 1 1 d . . . . . H3_1 H 0.118826 0.574227 0.483456 0.066 Uiso 1 1 calc R U . . . 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 Bi1 0.02237(6) 0.02083(6) 0.02584(7) 0.00427(4) 0.01061(5) 0.00161(4) Bi2 0.02168(7) 0.01993(6) 0.03211(7) 0.00538(4) 0.01050(5) 0.00138(4) Te1 0.03286(12) 0.03165(11) 0.02607(11) -0.00150(8) 0.01030(9) 0.00413(9) C1 0.0256(16) 0.0211(14) 0.0248(15) 0.0036(11) 0.0126(13) 0.0052(12) C2 0.0297(17) 0.0218(15) 0.0261(15) 0.0011(12) 0.0132(13) 0.0022(13) C3 0.0382(19) 0.0198(15) 0.0340(18) 0.0005(13) 0.0144(15) 0.0020(13) C4 0.0382(19) 0.0257(16) 0.0328(18) 0.0073(14) 0.0138(15) 0.0108(14) C5 0.0298(17) 0.0339(18) 0.0248(16) 0.0031(13) 0.0087(14) 0.0070(14) C6 0.0253(16) 0.0282(16) 0.0253(16) 0.0021(12) 0.0112(13) 0.0037(13) C7 0.0301(17) 0.0188(14) 0.0267(16) 0.0005(12) 0.0111(13) -0.0007(12) C8 0.0323(17) 0.0198(15) 0.0294(17) -0.0011(12) 0.0137(14) 0.0002(12) C9 0.0350(19) 0.0279(17) 0.0302(17) -0.0044(13) 0.0115(15) -0.0009(14) C10 0.0327(18) 0.0244(16) 0.0384(19) -0.0047(14) 0.0116(15) -0.0029(14) C11 0.0334(18) 0.0242(16) 0.0386(19) -0.0009(14) 0.0170(15) -0.0038(14) C12 0.0332(18) 0.0175(14) 0.0323(17) 0.0019(12) 0.0148(14) 0.0003(12) C13 0.039(2) 0.0355(19) 0.0292(17) -0.0038(14) 0.0168(15) -0.0031(15) C14 0.031(2) 0.044(2) 0.050(2) -0.0158(18) 0.0105(18) -0.0044(17) C15 0.041(2) 0.0340(19) 0.0327(18) 0.0050(15) 0.0191(16) -0.0002(15) C16 0.0203(15) 0.0276(16) 0.0293(17) 0.0054(13) 0.0091(13) 0.0043(12) C17 0.0252(16) 0.0351(18) 0.0263(17) 0.0035(13) 0.0124(14) 0.0042(13) C18 0.0243(16) 0.0374(19) 0.0288(17) 0.0062(14) 0.0110(13) 0.0002(14) C19 0.0215(15) 0.0338(18) 0.0331(17) 0.0057(14) 0.0098(13) 0.0040(13) C20 0.0253(16) 0.0307(17) 0.0287(17) 0.0041(13) 0.0093(13) 0.0028(13) C21 0.0219(15) 0.0320(17) 0.0226(15) 0.0025(13) 0.0054(12) 0.0044(13) C22 0.0319(18) 0.046(2) 0.0298(18) -0.0017(15) 0.0157(15) -0.0002(16) C23 0.036(2) 0.037(2) 0.040(2) 0.0076(16) 0.0162(17) -0.0029(16) C24 0.0314(18) 0.0334(18) 0.0285(17) 0.0015(14) 0.0137(15) -0.0028(14) C25 0.0241(15) 0.0171(13) 0.0221(14) 0.0031(11) 0.0078(12) 0.0035(11) C26 0.0248(15) 0.0212(14) 0.0236(15) -0.0034(12) 0.0089(12) -0.0004(12) C27 0.0322(17) 0.0203(14) 0.0243(15) 0.0003(12) 0.0109(13) 0.0000(12) C28 0.0290(17) 0.0230(15) 0.0280(16) 0.0016(13) 0.0075(13) 0.0052(13) C29 0.0239(15) 0.0244(15) 0.0287(16) -0.0005(12) 0.0097(13) 0.0034(12) C30 0.0220(15) 0.0207(14) 0.0240(15) -0.0023(12) 0.0063(12) -0.0005(12) C31 0.0264(16) 0.0198(14) 0.0231(15) 0.0033(11) 0.0119(12) 0.0013(12) C32 0.0282(16) 0.0265(16) 0.0239(15) -0.0011(12) 0.0114(13) 0.0008(13) C33 0.0338(18) 0.0287(16) 0.0289(17) 0.0018(13) 0.0164(14) 0.0042(14) C34 0.0278(16) 0.0300(17) 0.0301(17) 0.0084(13) 0.0156(14) 0.0033(13) C35 0.0282(17) 0.0233(15) 0.0329(17) 0.0044(13) 0.0119(14) -0.0020(13) C36 0.0302(16) 0.0212(15) 0.0251(15) 0.0023(12) 0.0122(13) -0.0004(12) C37 0.0343(19) 0.0360(19) 0.0339(19) -0.0107(15) 0.0142(16) -0.0021(15) C38 0.0321(19) 0.042(2) 0.047(2) 0.0064(17) 0.0222(17) 0.0018(16) C39 0.0334(18) 0.0254(16) 0.0351(18) -0.0043(14) 0.0145(15) -0.0021(14) C40 0.0160(13) 0.0245(15) 0.0282(16) 0.0017(12) 0.0081(12) 0.0021(11) C41 0.0217(16) 0.0256(16) 0.0368(19) 0.0023(14) 0.0097(14) 0.0019(12) C42 0.0248(17) 0.0271(17) 0.052(2) 0.0070(15) 0.0158(16) 0.0000(13) C43 0.0235(17) 0.039(2) 0.048(2) 0.0189(17) 0.0165(16) 0.0076(14) C44 0.0308(18) 0.0351(18) 0.0344(18) 0.0103(15) 0.0157(15) 0.0087(15) C45 0.0240(16) 0.0274(16) 0.0318(17) 0.0036(13) 0.0108(13) 0.0042(13) C46 0.0320(19) 0.0331(19) 0.046(2) -0.0100(16) 0.0108(17) -0.0061(15) C47 0.037(2) 0.051(2) 0.060(3) 0.029(2) 0.024(2) 0.0050(18) C48 0.0323(18) 0.0303(17) 0.0318(18) -0.0018(14) 0.0135(15) 0.0038(14) C1_1 0.070(3) 0.043(2) 0.067(3) -0.003(2) 0.041(3) 0.004(2) C2_1 0.047(3) 0.050(3) 0.069(3) -0.017(2) 0.023(2) -0.005(2) C3_1 0.054(3) 0.040(2) 0.087(4) -0.014(2) 0.045(3) -0.012(2) 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' Bi Bi -4.0111 8.9310 '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 C1 Bi1 Te1 98.94(8) . . ? C1 Bi1 Bi2 98.61(8) . . ? Te1 Bi1 Bi2 58.454(6) . . ? C25 Bi2 Te1 103.24(8) . . ? C25 Bi2 Bi1 103.01(8) . . ? Te1 Bi2 Bi1 58.900(6) . . ? Bi2 Te1 Bi1 62.646(6) . . ? C2 C1 C6 119.5(3) . . ? C2 C1 Bi1 126.5(2) . . ? C6 C1 Bi1 114.0(2) . . ? C1 C2 C3 118.8(3) . . ? C1 C2 C7 123.4(3) . . ? C3 C2 C7 117.7(3) . . ? C4 C3 C2 120.7(3) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C5 C4 C3 120.2(3) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C4 C5 C6 120.1(3) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.4(3) . . ? C5 C6 C16 120.5(3) . . ? C1 C6 C16 119.0(3) . . ? C8 C7 C12 119.6(3) . . ? C8 C7 C2 119.7(3) . . ? C12 C7 C2 120.6(3) . . ? C9 C8 C7 119.1(3) . . ? C9 C8 C13 118.9(3) . . ? C7 C8 C13 122.0(3) . . ? C8 C9 C10 122.0(3) . . ? C8 C9 H9 119.0 . . ? C10 C9 H9 119.0 . . ? C11 C10 C9 118.1(3) . . ? C11 C10 C14 121.4(4) . . ? C9 C10 C14 120.4(4) . . ? C10 C11 C12 121.6(3) . . ? C10 C11 H11 119.2 . . ? C12 C11 H11 119.2 . . ? C11 C12 C7 119.5(3) . . ? C11 C12 C15 119.3(3) . . ? C7 C12 C15 121.2(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 119.5(3) . . ? C21 C16 C6 121.4(3) . . ? C17 C16 C6 119.1(3) . . ? C18 C17 C16 119.1(3) . . ? C18 C17 C22 119.6(3) . . ? C16 C17 C22 121.4(3) . . ? C19 C18 C17 122.3(3) . . ? C19 C18 H18 118.8 . . ? C17 C18 H18 118.8 . . ? C18 C19 C20 118.0(3) . . ? C18 C19 C23 120.7(3) . . ? C20 C19 C23 121.3(3) . . ? C19 C20 C21 121.8(3) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C20 C21 C16 119.2(3) . . ? C20 C21 C24 119.9(3) . . ? C16 C21 C24 120.8(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 . . ? C26 C25 C30 119.6(3) . . ? C26 C25 Bi2 128.4(2) . . ? C30 C25 Bi2 111.5(2) . . ? C25 C26 C27 118.9(3) . . ? C25 C26 C31 123.5(3) . . ? C27 C26 C31 117.5(3) . . ? C28 C27 C26 121.2(3) . . ? C28 C27 H27 119.4 . . ? C26 C27 H27 119.4 . . ? C27 C28 C29 119.9(3) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C28 C29 C30 119.9(3) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C25 120.5(3) . . ? C29 C30 C40 118.9(3) . . ? C25 C30 C40 120.6(3) . . ? C36 C31 C32 119.7(3) . . ? C36 C31 C26 120.4(3) . . ? C32 C31 C26 119.9(3) . . ? C33 C32 C31 119.0(3) . . ? C33 C32 C37 119.6(3) . . ? C31 C32 C37 121.3(3) . . ? C34 C33 C32 122.2(3) . . ? C34 C33 H33 118.9 . . ? C32 C33 H33 118.9 . . ? C33 C34 C35 117.8(3) . . ? C33 C34 C38 121.2(3) . . ? C35 C34 C38 121.0(3) . . ? C36 C35 C34 121.9(3) . . ? C36 C35 H35 119.1 . . ? C34 C35 H35 119.1 . . ? C35 C36 C31 119.4(3) . . ? C35 C36 C39 119.9(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 . . ? C41 C40 C45 120.3(3) . . ? C41 C40 C30 119.3(3) . . ? C45 C40 C30 120.3(3) . . ? C42 C41 C40 118.8(3) . . ? C42 C41 C46 120.1(3) . . ? C40 C41 C46 121.1(3) . . ? C43 C42 C41 121.7(4) . . ? C43 C42 H42 119.2 . . ? C41 C42 H42 119.2 . . ? C44 C43 C42 118.2(3) . . ? C44 C43 C47 121.0(4) . . ? C42 C43 C47 120.8(4) . . ? C45 C44 C43 122.4(4) . . ? C45 C44 H44 118.8 . . ? C43 C44 H44 118.8 . . ? C44 C45 C40 118.6(3) . . ? C44 C45 C48 120.8(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 . . ? C3_1 C1_1 C2_1 120.1(5) 3_566 . ? C3_1 C1_1 H1_1 120.0 3_566 . ? C2_1 C1_1 H1_1 120.0 . . ? C3_1 C2_1 C1_1 119.2(5) . . ? C3_1 C2_1 H2_1 120.4 . . ? C1_1 C2_1 H2_1 120.4 . . ? C2_1 C3_1 C1_1 120.7(5) . 3_566 ? C2_1 C3_1 H3_1 119.7 . . ? C1_1 C3_1 H3_1 119.7 3_566 . ? 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 Bi1 C1 2.300(3) . ? Bi1 Te1 2.8760(3) . ? Bi1 Bi2 2.9832(2) . ? Bi2 C25 2.294(3) . ? Bi2 Te1 2.8624(3) . ? C1 C2 1.407(5) . ? C1 C6 1.407(5) . ? C2 C3 1.408(5) . ? C2 C7 1.498(5) . ? C3 C4 1.388(5) . ? C3 H3 0.9500 . ? C4 C5 1.386(5) . ? C4 H4 0.9500 . ? C5 C6 1.388(5) . ? C5 H5 0.9500 . ? C6 C16 1.500(5) . ? C7 C8 1.407(5) . ? C7 C12 1.408(5) . ? C8 C9 1.394(5) . ? C8 C13 1.509(5) . ? C9 C10 1.395(5) . ? C9 H9 0.9500 . ? C10 C11 1.389(5) . ? C10 C14 1.513(5) . ? C11 C12 1.398(5) . ? C11 H11 0.9500 . ? C12 C15 1.508(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 1.401(5) . ? C16 C17 1.413(5) . ? C17 C18 1.387(5) . ? C17 C22 1.510(5) . ? C18 C19 1.383(5) . ? C18 H18 0.9500 . ? C19 C20 1.392(5) . ? C19 C23 1.514(5) . ? C20 C21 1.396(5) . ? C20 H20 0.9500 . ? C21 C24 1.508(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 C26 1.400(4) . ? C25 C30 1.412(4) . ? C26 C27 1.409(5) . ? C26 C31 1.503(4) . ? C27 C28 1.386(5) . ? C27 H27 0.9500 . ? C28 C29 1.394(5) . ? C28 H28 0.9500 . ? C29 C30 1.394(4) . ? C29 H29 0.9500 . ? C30 C40 1.501(4) . ? C31 C36 1.404(5) . ? C31 C32 1.408(4) . ? C32 C33 1.396(5) . ? C32 C37 1.505(5) . ? C33 C34 1.386(5) . ? C33 H33 0.9500 . ? C34 C35 1.399(5) . ? C34 C38 1.508(5) . ? C35 C36 1.391(5) . ? C35 H35 0.9500 . ? C36 C39 1.512(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 C41 1.403(5) . ? C40 C45 1.408(5) . ? C41 C42 1.395(5) . ? C41 C46 1.507(5) . ? C42 C43 1.391(6) . ? C42 H42 0.9500 . ? C43 C44 1.386(6) . ? C43 C47 1.517(5) . ? C44 C45 1.385(5) . ? C44 H44 0.9500 . ? C45 C48 1.509(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 C3_1 1.383(8) 3_566 ? C1_1 C2_1 1.389(7) . ? C1_1 H1_1 0.9500 . ? C2_1 C3_1 1.371(8) . ? C2_1 H2_1 0.9500 . ? C3_1 H3_1 0.9500 . ?