#------------------------------------------------------------------------------ #$Date: 2026-06-29 23:18:23 +0100 (Mon, 29 Jun 2026) $ #$Revision: 306677 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577457.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_1577457 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 'C36 H35 Bi Te2' _chemical_formula_weight 931.82 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/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 105.548(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.964(4) _cell_length_b 11.074(2) _cell_length_c 28.781(6) _cell_measurement_reflns_used 9993 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.03 _cell_measurement_theta_min 2.40 _cell_volume 6437(2) _computing_cell_refinement 'BRUKER APEX3(v2019.1-0)' _computing_data_collection 'BRUKER APEX3(v2019.1-0)' _computing_data_reduction 'BRUKER APEX3(v2019.1-0)' _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(v2019.1-0)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 512 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 KAPPA II (APEX II detector)' _diffrn_measurement_method 'Data collection strategy APEX 3/Queen' _diffrn_radiation_monochromator 'Triumph Goebel mirror' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0930 _diffrn_reflns_av_unetI/netI 0.0453 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 8080 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.434 _diffrn_reflns_theta_min 2.712 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 7.277 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_correction_T_min 0.45 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'TWINABS, Blessing, Acta Cryst 1995 A51 33-38' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.923 _exptl_crystal_description needle _exptl_crystal_F_000 3504 _exptl_crystal_size_max 0.149 _exptl_crystal_size_mid 0.047 _exptl_crystal_size_min 0.034 _refine_diff_density_max 1.645 _refine_diff_density_min -2.136 _refine_diff_density_rms 0.185 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.476 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 413 _refine_ls_number_reflns 8080 _refine_ls_number_restraints 390 _refine_ls_restrained_S_all 1.442 _refine_ls_R_factor_all 0.0871 _refine_ls_R_factor_gt 0.0673 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+149.0844P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1166 _refine_ls_wR_factor_ref 0.1204 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6580 _reflns_number_total 8080 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02907h2.cif _cod_data_source_block cvh_sl12_tw4 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1577457 _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 0.410 _shelx_estimated_absorpt_t_max 0.790 _shelx_res_file ; TITL cvh_sl12_tw4 in C2/c cvh_sl12_tw4.res created by SHELXL-2017/1 at 13:45:20 on 08-Feb-2024 CELL 0.71073 20.96380 11.07450 28.78060 90.0000 105.5476 90.0000 ZERR 8.00 0.00440 0.00230 0.00570 0.0000 0.0039 0.0000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H Bi Te UNIT 288 280 8 16 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.140 SIZE 0.034 0.047 0.149 L.S. 16 ACTA FMAP 2 PLAN 50 SADI c31 c32 c32 c33 c33 c34 c34 c35 c35 c36 c36 c31 = C31' C32' C32' C33' C33' C34' C34' C35' C35' C36' C36' C31' SADI c31 c33 c33 c35 c35 c31 c32 c34 c34 c36 c36 c32 = C31' C33' C33' C35' C35' C31' C32' C34' C34' C36' C36' C32' FLAT c31 c32 c33 c34 c35 c36 FLAT c31' c32' c33' c34' c35' c36' RIGU c31 c32 c33 c34 c35 c36 c31' c32' c33' c34' c35' c36' SIMU c31 c32 c33 c34 c35 c36 c31' c32' c33' c34' c35' c36' OMIT 2 0 0 ! beamstop OMIT 1 1 0 ! beamstop OMIT 1 1 1 ! beamstop OMIT -1 1 1 ! beamstop OMIT 0 0 2 ! beamstop OMIT -1 1 2 ! beamstop WGHT 0.000000 149.084396 FVAR 0.02170 0.50712 BI1 3 0.196460 0.307849 0.112528 11.00000 0.03228 0.01894 = 0.02838 0.00032 -0.00437 -0.00092 TE1 4 0.227965 0.198134 0.205912 11.00000 0.03604 0.02806 = 0.02601 -0.00223 0.00008 0.00773 TE2 4 0.207019 0.552090 0.145778 11.00000 0.02382 0.01854 = 0.05945 -0.00296 0.00285 -0.00136 C1 1 0.085552 0.274819 0.083765 11.00000 0.03330 0.01903 = 0.03127 0.00654 -0.00556 -0.00704 C2 1 0.033626 0.339488 0.094430 11.00000 0.03504 0.02306 = 0.03344 0.01073 -0.01010 -0.00696 C3 1 -0.031856 0.311582 0.069589 11.00000 0.03308 0.03366 = 0.04032 0.00203 -0.00546 -0.00519 AFIX 43 H3 2 -0.067312 0.354440 0.076756 11.00000 -1.20000 AFIX 0 C4 1 -0.045315 0.222300 0.034767 11.00000 0.03964 0.02913 = 0.05562 0.01132 -0.02491 -0.01239 AFIX 43 H4 2 -0.089837 0.205794 0.017524 11.00000 -1.20000 AFIX 0 C5 1 0.005431 0.157216 0.024950 11.00000 0.05582 0.01745 = 0.03779 0.00137 -0.01975 -0.00843 AFIX 43 H5 2 -0.004388 0.095159 0.001310 11.00000 -1.20000 AFIX 0 C6 1 0.071163 0.181442 0.049363 11.00000 0.04245 0.01703 = 0.03628 0.00980 -0.01049 -0.00186 C7 1 0.043642 0.441272 0.129347 11.00000 0.01854 0.02793 = 0.03444 0.00474 -0.00160 -0.00126 C8 1 0.051938 0.420727 0.178816 11.00000 0.01506 0.02844 = 0.03817 0.01227 -0.00252 -0.00211 C9 1 0.060480 0.519116 0.210110 11.00000 0.01705 0.04399 = 0.02875 0.00904 -0.00026 0.00327 AFIX 43 H9 2 0.067429 0.505181 0.243669 11.00000 -1.20000 AFIX 0 C10 1 0.059075 0.637071 0.193393 11.00000 0.02115 0.03592 = 0.03687 0.00258 0.00377 -0.00453 C11 1 0.048836 0.655021 0.144265 11.00000 0.02144 0.02598 = 0.03747 0.00400 -0.00155 -0.00350 AFIX 43 H11 2 0.046990 0.735151 0.132191 11.00000 -1.20000 AFIX 0 C12 1 0.041239 0.559314 0.112374 11.00000 0.01258 0.03257 = 0.03091 0.00648 -0.00249 -0.00218 C13 1 0.049592 0.294110 0.198190 11.00000 0.02499 0.04031 = 0.03950 0.01698 0.00253 -0.00179 AFIX 137 H13A 2 0.004249 0.263002 0.187409 11.00000 -1.50000 H13B 2 0.063734 0.295826 0.233517 11.00000 -1.50000 H13C 2 0.079274 0.241582 0.186180 11.00000 -1.50000 AFIX 0 C14 1 0.072456 0.742587 0.227103 11.00000 0.03897 0.03084 = 0.05026 -0.00168 0.00174 0.00267 AFIX 137 H14A 2 0.117937 0.770767 0.231167 11.00000 -1.50000 H14B 2 0.066740 0.718127 0.258465 11.00000 -1.50000 H14C 2 0.041452 0.807964 0.213753 11.00000 -1.50000 AFIX 0 C15 1 0.032971 0.583713 0.058890 11.00000 0.04906 0.02846 = 0.03719 0.00614 0.00312 -0.00131 AFIX 137 H15A 2 0.065971 0.537270 0.047903 11.00000 -1.50000 H15B 2 0.039196 0.670039 0.054025 11.00000 -1.50000 H15C 2 -0.011564 0.559497 0.040400 11.00000 -1.50000 AFIX 0 C16 1 0.126134 0.108347 0.039969 11.00000 0.04371 0.02177 = 0.02443 -0.00020 -0.00798 -0.00610 C17 1 0.148152 0.003775 0.067659 11.00000 0.04064 0.02458 = 0.02401 -0.00136 -0.00994 -0.01169 C18 1 0.202997 -0.059078 0.059571 11.00000 0.03275 0.02711 = 0.04332 -0.00508 -0.01352 0.00338 AFIX 43 H18 2 0.218421 -0.129393 0.078086 11.00000 -1.20000 AFIX 0 C19 1 0.234518 -0.022754 0.026312 11.00000 0.05393 0.03477 = 0.02729 -0.00631 -0.00827 -0.00311 C20 1 0.210585 0.079068 -0.001114 11.00000 0.05594 0.04517 = 0.02459 0.00224 -0.00230 -0.00523 AFIX 43 H20 2 0.232214 0.105987 -0.024311 11.00000 -1.20000 AFIX 0 C21 1 0.155276 0.143313 0.004514 11.00000 0.06250 0.02300 = 0.02764 -0.00417 -0.01262 -0.00400 C22 1 0.115472 -0.037815 0.105026 11.00000 0.04297 0.02572 = 0.03639 0.00473 -0.00492 -0.00484 AFIX 137 H22A 2 0.121291 0.023438 0.130396 11.00000 -1.50000 H22B 2 0.135573 -0.113911 0.119104 11.00000 -1.50000 H22C 2 0.068122 -0.050246 0.090084 11.00000 -1.50000 AFIX 0 C23 1 0.293576 -0.091315 0.019473 11.00000 0.06756 0.05178 = 0.03849 -0.00532 -0.00126 0.00793 AFIX 137 H23A 2 0.284987 -0.116519 -0.014283 11.00000 -1.50000 H23B 2 0.301321 -0.162767 0.040324 11.00000 -1.50000 H23C 2 0.332762 -0.039169 0.027938 11.00000 -1.50000 AFIX 0 C24 1 0.132296 0.252198 -0.027420 11.00000 0.05513 0.04433 = 0.04014 0.01432 -0.00055 0.00419 AFIX 137 H24A 2 0.163850 0.268700 -0.046335 11.00000 -1.50000 H24B 2 0.129637 0.322468 -0.007327 11.00000 -1.50000 H24C 2 0.088531 0.235886 -0.049261 11.00000 -1.50000 AFIX 0 C25 1 0.287699 0.066487 0.184596 11.00000 0.02515 0.02233 = 0.02615 0.00093 -0.00090 0.00039 C26 1 0.337117 0.098240 0.162336 11.00000 0.02327 0.02534 = 0.02810 0.00367 -0.00273 0.00422 AFIX 43 H26 2 0.344345 0.180665 0.156138 11.00000 -1.20000 AFIX 0 C27 1 0.375469 0.008877 0.149374 11.00000 0.03471 0.03777 = 0.02898 -0.00076 0.00345 0.00861 AFIX 43 H27 2 0.408753 0.029846 0.133990 11.00000 -1.20000 AFIX 0 C28 1 0.365146 -0.109817 0.158854 11.00000 0.02819 0.03473 = 0.03611 -0.00589 -0.00552 0.00975 AFIX 43 H28 2 0.390763 -0.170928 0.149247 11.00000 -1.20000 AFIX 0 C29 1 0.318415 -0.141430 0.181979 11.00000 0.03574 0.02398 = 0.03153 0.00151 -0.00918 0.00033 AFIX 43 H29 2 0.313040 -0.223726 0.189447 11.00000 -1.20000 AFIX 0 C30 1 0.278833 -0.053372 0.194546 11.00000 0.02795 0.02266 = 0.02888 0.00384 -0.00183 0.00123 AFIX 43 H30 2 0.245755 -0.075577 0.209945 11.00000 -1.20000 AFIX 0 PART 1 21 C31 1 0.314900 0.534621 0.155188 21.00000 0.01490 0.01568 = 0.04423 0.00030 0.01181 0.00304 C32 1 0.342558 0.534383 0.116685 21.00000 0.02327 0.03449 = 0.03743 -0.00341 0.01007 0.00961 AFIX 43 H32 2 0.314875 0.537854 0.084628 21.00000 -1.20000 AFIX 0 C33 1 0.411088 0.529047 0.124913 21.00000 0.02419 0.03685 = 0.04027 0.00864 0.01587 0.00869 AFIX 43 H33 2 0.430316 0.530752 0.098550 21.00000 -1.20000 AFIX 0 C34 1 0.451064 0.521242 0.171725 21.00000 0.02135 0.03182 = 0.04692 0.01201 0.01086 0.00413 AFIX 43 H34 2 0.497546 0.511552 0.177386 21.00000 -1.20000 AFIX 0 C35 1 0.423430 0.527530 0.210214 21.00000 0.02623 0.03075 = 0.03900 0.00856 0.00748 -0.00143 AFIX 43 H35 2 0.451212 0.529086 0.242267 21.00000 -1.20000 AFIX 0 C36 1 0.355164 0.531571 0.202078 21.00000 0.02681 0.02291 = 0.04103 0.00969 0.01573 0.00429 AFIX 43 H36 2 0.336075 0.532246 0.228517 21.00000 -1.20000 AFIX 0 PART 0 PART 2 -21 C31' 1 0.305937 0.532628 0.151509 -21.00000 0.02324 0.01519 = 0.03455 0.00175 0.00805 -0.00754 C32' 1 0.327892 0.564491 0.111913 -21.00000 0.02590 0.02316 = 0.02991 0.00608 0.00903 0.01050 AFIX 43 H32' 2 0.297685 0.596085 0.083825 -21.00000 -1.20000 AFIX 0 C35' 1 0.416286 0.473110 0.194040 -21.00000 0.02460 0.04134 = 0.04909 0.01307 0.01133 -0.00842 AFIX 43 H35' 2 0.446536 0.442171 0.222244 -21.00000 -1.20000 AFIX 0 C34' 1 0.438334 0.504876 0.154382 -21.00000 0.01477 0.04268 = 0.04662 0.01164 0.00987 -0.00217 AFIX 43 H34' 2 0.483717 0.495600 0.155334 -21.00000 -1.20000 AFIX 0 C33' 1 0.394045 0.550167 0.113370 -21.00000 0.02971 0.04375 = 0.03825 0.00560 0.01429 0.01348 AFIX 43 H33' 2 0.409103 0.571488 0.086134 -21.00000 -1.20000 AFIX 0 C36' 1 0.349780 0.486665 0.192415 -21.00000 0.02562 0.03095 = 0.03811 0.01636 0.01493 -0.00493 AFIX 43 H36' 2 0.334478 0.464322 0.219432 -21.00000 -1.20000 PART 0 AFIX 0 HKLF 4 REM cvh_sl12_tw4 in C2/c REM R1 = 0.0673 for 6580 Fo > 4sig(Fo) and 0.0871 for all 8080 data REM 413 parameters refined using 390 restraints END WGHT 0.0000 149.0851 REM Highest difference peak 1.645, deepest hole -2.136, 1-sigma level 0.185 Q1 1 0.1605 0.4209 0.0170 11.00000 0.05 1.64 Q2 1 0.3255 -0.1631 -0.0505 11.00000 0.05 1.32 Q3 1 0.1887 0.0717 0.0831 11.00000 0.05 1.27 Q4 1 0.2354 0.5498 0.1301 11.00000 0.05 1.23 Q5 1 0.1923 0.2388 0.1118 11.00000 0.05 1.22 Q6 1 0.2327 -0.1440 0.1413 11.00000 0.05 1.20 Q7 1 0.1898 -0.1534 0.1579 11.00000 0.05 1.17 Q8 1 0.1824 0.5426 0.1073 11.00000 0.05 1.12 Q9 1 0.2194 0.0415 0.1317 11.00000 0.05 1.03 Q10 1 0.2247 0.3001 0.1046 11.00000 0.05 1.00 Q11 1 0.2695 -0.0638 0.2699 11.00000 0.05 1.00 Q12 1 0.4082 0.1752 0.1368 11.00000 0.05 1.00 Q13 1 0.1570 -0.0558 0.0620 11.00000 0.05 1.00 Q14 1 0.1896 0.3815 0.1045 11.00000 0.05 0.99 Q15 1 0.3796 0.4451 0.1366 11.00000 0.05 0.95 Q16 1 0.2098 0.5490 0.0759 11.00000 0.05 0.94 Q17 1 0.2085 0.2473 0.1370 11.00000 0.05 0.92 Q18 1 0.2240 0.1419 0.1731 11.00000 0.05 0.91 Q19 1 0.1955 0.2574 0.0779 11.00000 0.05 0.88 Q20 1 0.2101 -0.0730 0.2369 11.00000 0.05 0.88 Q21 1 0.1590 0.3070 0.0894 11.00000 0.05 0.87 Q22 1 0.1696 0.0932 0.1156 11.00000 0.05 0.86 Q23 1 0.4076 -0.0729 0.1618 11.00000 0.05 0.85 Q24 1 0.2211 0.0823 0.1131 11.00000 0.05 0.79 Q25 1 0.1948 0.1521 0.1949 11.00000 0.05 0.78 Q26 1 0.1830 0.0911 0.1482 11.00000 0.05 0.77 Q27 1 0.1908 0.3119 0.1243 11.00000 0.05 0.75 Q28 1 0.4485 0.5399 0.1956 11.00000 0.05 0.73 Q29 1 0.1904 -0.0623 0.0383 11.00000 0.05 0.73 Q30 1 0.2094 -0.0427 0.1653 11.00000 0.05 0.72 Q31 1 0.2291 0.0604 0.0696 11.00000 0.05 0.71 Q32 1 0.2010 0.3042 0.1353 11.00000 0.05 0.71 Q33 1 0.2215 0.4733 0.1535 11.00000 0.05 0.71 Q34 1 0.3794 0.0217 0.0447 11.00000 0.05 0.70 Q35 1 0.2491 0.5858 0.1658 11.00000 0.05 0.70 Q36 1 0.2399 0.4133 0.1664 11.00000 0.05 0.68 Q37 1 0.1858 0.0424 0.1551 11.00000 0.05 0.68 Q38 1 0.2226 0.6023 0.1041 11.00000 0.05 0.67 Q39 1 0.2231 -0.1814 0.2020 11.00000 0.05 0.66 Q40 1 0.2122 0.6322 0.1414 11.00000 0.05 0.66 Q41 1 0.2313 0.1299 0.2288 11.00000 0.05 0.64 Q42 1 0.1711 0.6223 0.1556 11.00000 0.05 0.63 Q43 1 0.2112 0.0605 0.1751 11.00000 0.05 0.62 Q44 1 0.2810 0.4248 0.2259 11.00000 0.05 0.62 Q45 1 0.2393 0.3760 0.1183 11.00000 0.05 0.62 Q46 1 0.3001 0.1103 0.0011 11.00000 0.05 0.62 Q47 1 0.1773 0.2588 0.1536 11.00000 0.05 0.62 Q48 1 0.1775 0.1650 0.0560 11.00000 0.05 0.59 Q49 1 0.1692 0.6059 0.1128 11.00000 0.05 0.58 Q50 1 0.3498 0.5692 0.0394 11.00000 0.05 0.58 ; _shelx_res_checksum 34961 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.19646(2) 0.30785(3) 0.11253(2) 0.02894(10) Uani 1 1 d . . . . . Te1 Te 0.22797(3) 0.19813(6) 0.20591(2) 0.03162(16) Uani 1 1 d . . . . . Te2 Te 0.20702(3) 0.55209(6) 0.14578(3) 0.03554(18) Uani 1 1 d . . . . . C1 C 0.0856(5) 0.2748(9) 0.0838(3) 0.031(2) Uani 1 1 d . . . . . C2 C 0.0336(6) 0.3395(9) 0.0944(4) 0.034(3) Uani 1 1 d . . . . . C3 C -0.0319(5) 0.3116(10) 0.0696(4) 0.039(3) Uani 1 1 d . . . . . H3 H -0.067312 0.354440 0.076756 0.046 Uiso 1 1 calc R U . . . C4 C -0.0453(6) 0.2223(10) 0.0348(4) 0.049(3) Uani 1 1 d . . . . . H4 H -0.089837 0.205794 0.017524 0.058 Uiso 1 1 calc R U . . . C5 C 0.0054(6) 0.1572(9) 0.0249(4) 0.043(3) Uani 1 1 d . . . . . H5 H -0.004388 0.095159 0.001310 0.052 Uiso 1 1 calc R U . . . C6 C 0.0712(5) 0.1814(9) 0.0494(4) 0.036(3) Uani 1 1 d . . . . . C7 C 0.0436(5) 0.4413(9) 0.1293(3) 0.029(2) Uani 1 1 d . . . . . C8 C 0.0519(5) 0.4207(9) 0.1788(4) 0.029(2) Uani 1 1 d . . . . . C9 C 0.0605(5) 0.5191(10) 0.2101(4) 0.031(2) Uani 1 1 d . . . . . H9 H 0.067429 0.505181 0.243669 0.037 Uiso 1 1 calc R U . . . C10 C 0.0591(5) 0.6371(10) 0.1934(4) 0.032(2) Uani 1 1 d . . . . . C11 C 0.0488(5) 0.6550(9) 0.1443(4) 0.030(2) Uani 1 1 d . . . . . H11 H 0.046990 0.735151 0.132191 0.036 Uiso 1 1 calc R U . . . C12 C 0.0412(4) 0.5593(9) 0.1124(3) 0.027(2) Uani 1 1 d . . . . . C13 C 0.0496(5) 0.2941(10) 0.1982(4) 0.036(2) Uani 1 1 d . . . . . H13A H 0.004249 0.263002 0.187409 0.054 Uiso 1 1 calc R U . . . H13B H 0.063734 0.295826 0.233517 0.054 Uiso 1 1 calc R U . . . H13C H 0.079274 0.241582 0.186180 0.054 Uiso 1 1 calc R U . . . C14 C 0.0725(6) 0.7426(10) 0.2271(4) 0.042(3) Uani 1 1 d . . . . . H14A H 0.117937 0.770767 0.231167 0.063 Uiso 1 1 calc R U . . . H14B H 0.066740 0.718127 0.258465 0.063 Uiso 1 1 calc R U . . . H14C H 0.041452 0.807964 0.213753 0.063 Uiso 1 1 calc R U . . . C15 C 0.0330(6) 0.5837(10) 0.0589(4) 0.040(3) Uani 1 1 d . . . . . H15A H 0.065971 0.537270 0.047903 0.060 Uiso 1 1 calc R U . . . H15B H 0.039196 0.670039 0.054025 0.060 Uiso 1 1 calc R U . . . H15C H -0.011564 0.559497 0.040400 0.060 Uiso 1 1 calc R U . . . C16 C 0.1261(5) 0.1083(9) 0.0400(3) 0.033(2) Uani 1 1 d . . . . . C17 C 0.1482(6) 0.0038(9) 0.0677(3) 0.033(2) Uani 1 1 d . . . . . C18 C 0.2030(5) -0.0591(10) 0.0596(4) 0.039(3) Uani 1 1 d . . . . . H18 H 0.218421 -0.129393 0.078086 0.047 Uiso 1 1 calc R U . . . C19 C 0.2345(6) -0.0228(10) 0.0263(4) 0.042(3) Uani 1 1 d . . . . . C20 C 0.2106(6) 0.0791(11) -0.0011(4) 0.044(3) Uani 1 1 d . . . . . H20 H 0.232214 0.105987 -0.024311 0.053 Uiso 1 1 calc R U . . . C21 C 0.1553(6) 0.1433(10) 0.0045(4) 0.042(3) Uani 1 1 d . . . . . C22 C 0.1155(6) -0.0378(10) 0.1050(4) 0.038(3) Uani 1 1 d . . . . . H22A H 0.121291 0.023438 0.130396 0.057 Uiso 1 1 calc R U . . . H22B H 0.135573 -0.113911 0.119104 0.057 Uiso 1 1 calc R U . . . H22C H 0.068122 -0.050246 0.090084 0.057 Uiso 1 1 calc R U . . . C23 C 0.2936(7) -0.0913(12) 0.0195(4) 0.056(4) Uani 1 1 d . . . . . H23A H 0.284987 -0.116519 -0.014283 0.083 Uiso 1 1 calc R U . . . H23B H 0.301321 -0.162767 0.040324 0.083 Uiso 1 1 calc R U . . . H23C H 0.332762 -0.039169 0.027938 0.083 Uiso 1 1 calc R U . . . C24 C 0.1323(6) 0.2522(11) -0.0274(4) 0.049(3) Uani 1 1 d . . . . . H24A H 0.163850 0.268700 -0.046335 0.074 Uiso 1 1 calc R U . . . H24B H 0.129637 0.322468 -0.007327 0.074 Uiso 1 1 calc R U . . . H24C H 0.088531 0.235886 -0.049261 0.074 Uiso 1 1 calc R U . . . C25 C 0.2877(5) 0.0665(9) 0.1846(3) 0.026(2) Uani 1 1 d . . . . . C26 C 0.3371(5) 0.0982(9) 0.1623(3) 0.027(2) Uani 1 1 d . . . . . H26 H 0.344345 0.180665 0.156138 0.033 Uiso 1 1 calc R U . . . C27 C 0.3755(6) 0.0089(10) 0.1494(4) 0.035(2) Uani 1 1 d . . . . . H27 H 0.408753 0.029846 0.133990 0.042 Uiso 1 1 calc R U . . . C28 C 0.3651(5) -0.1098(10) 0.1589(4) 0.036(3) Uani 1 1 d . . . . . H28 H 0.390763 -0.170928 0.149247 0.043 Uiso 1 1 calc R U . . . C29 C 0.3184(5) -0.1414(9) 0.1820(4) 0.034(2) Uani 1 1 d . . . . . H29 H 0.313040 -0.223726 0.189447 0.041 Uiso 1 1 calc R U . . . C30 C 0.2788(5) -0.0534(9) 0.1945(3) 0.028(2) Uani 1 1 d . . . . . H30 H 0.245755 -0.075577 0.209945 0.034 Uiso 1 1 calc R U . . . C31 C 0.3149(10) 0.535(3) 0.1552(8) 0.024(5) Uani 0.51(4) 1 d D U P A 1 C32 C 0.3426(12) 0.534(3) 0.1167(8) 0.031(5) Uani 0.51(4) 1 d D U P A 1 H32 H 0.314875 0.537854 0.084628 0.038 Uiso 0.51(4) 1 calc R U P A 1 C33 C 0.4111(12) 0.529(3) 0.1249(8) 0.032(5) Uani 0.51(4) 1 d D U P A 1 H33 H 0.430316 0.530752 0.098550 0.039 Uiso 0.51(4) 1 calc R U P A 1 C34 C 0.4511(10) 0.521(2) 0.1717(9) 0.033(5) Uani 0.51(4) 1 d D U P A 1 H34 H 0.497546 0.511552 0.177386 0.040 Uiso 0.51(4) 1 calc R U P A 1 C35 C 0.4234(9) 0.528(3) 0.2102(8) 0.032(5) Uani 0.51(4) 1 d D U P A 1 H35 H 0.451212 0.529086 0.242267 0.039 Uiso 0.51(4) 1 calc R U P A 1 C36 C 0.3552(10) 0.532(2) 0.2021(8) 0.029(5) Uani 0.51(4) 1 d D U P A 1 H36 H 0.336075 0.532246 0.228517 0.035 Uiso 0.51(4) 1 calc R U P A 1 C31' C 0.3059(10) 0.533(3) 0.1515(9) 0.024(5) Uani 0.49(4) 1 d D U P A 2 C32' C 0.3279(12) 0.564(3) 0.1119(7) 0.026(5) Uani 0.49(4) 1 d D U P A 2 H32' H 0.297685 0.596085 0.083825 0.031 Uiso 0.49(4) 1 calc R U P A 2 C35' C 0.4163(9) 0.473(3) 0.1940(10) 0.038(5) Uani 0.49(4) 1 d D U P A 2 H35' H 0.446536 0.442171 0.222244 0.046 Uiso 0.49(4) 1 calc R U P A 2 C34' C 0.4383(10) 0.505(3) 0.1544(10) 0.034(5) Uani 0.49(4) 1 d D U P A 2 H34' H 0.483717 0.495600 0.155334 0.041 Uiso 0.49(4) 1 calc R U P A 2 C33' C 0.3940(13) 0.550(3) 0.1134(8) 0.036(5) Uani 0.49(4) 1 d D U P A 2 H33' H 0.409103 0.571488 0.086134 0.043 Uiso 0.49(4) 1 calc R U P A 2 C36' C 0.3498(10) 0.487(3) 0.1924(8) 0.030(5) Uani 0.49(4) 1 d D U P A 2 H36' H 0.334478 0.464322 0.219432 0.036 Uiso 0.49(4) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Bi1 0.0323(2) 0.01894(17) 0.02838(18) 0.00032(16) -0.00437(13) -0.00092(17) Te1 0.0360(4) 0.0281(3) 0.0260(3) -0.0022(3) 0.0001(3) 0.0077(3) Te2 0.0238(3) 0.0185(3) 0.0594(4) -0.0030(3) 0.0028(3) -0.0014(3) C1 0.033(6) 0.019(5) 0.031(5) 0.007(4) -0.006(4) -0.007(4) C2 0.035(6) 0.023(5) 0.033(5) 0.011(4) -0.010(4) -0.007(4) C3 0.033(6) 0.034(6) 0.040(6) 0.002(5) -0.005(4) -0.005(5) C4 0.040(7) 0.029(6) 0.056(7) 0.011(5) -0.025(5) -0.012(5) C5 0.056(8) 0.017(5) 0.038(6) 0.001(4) -0.020(5) -0.008(5) C6 0.042(6) 0.017(5) 0.036(5) 0.010(4) -0.010(4) -0.002(5) C7 0.019(5) 0.028(5) 0.034(5) 0.005(4) -0.002(4) -0.001(4) C8 0.015(5) 0.028(5) 0.038(5) 0.012(4) -0.003(4) -0.002(4) C9 0.017(5) 0.044(6) 0.029(5) 0.009(4) 0.000(4) 0.003(4) C10 0.021(5) 0.036(6) 0.037(6) 0.003(5) 0.004(4) -0.005(4) C11 0.021(5) 0.026(5) 0.037(5) 0.004(4) -0.002(4) -0.004(4) C12 0.013(5) 0.033(5) 0.031(5) 0.006(4) -0.002(4) -0.002(4) C13 0.025(5) 0.040(6) 0.039(6) 0.017(5) 0.003(4) -0.002(5) C14 0.039(7) 0.031(6) 0.050(7) -0.002(5) 0.002(5) 0.003(5) C15 0.049(7) 0.028(6) 0.037(6) 0.006(5) 0.003(5) -0.001(5) C16 0.044(7) 0.022(5) 0.024(5) 0.000(4) -0.008(4) -0.006(5) C17 0.041(6) 0.025(5) 0.024(5) -0.001(4) -0.010(4) -0.012(5) C18 0.033(6) 0.027(6) 0.043(6) -0.005(5) -0.014(5) 0.003(5) C19 0.054(8) 0.035(6) 0.027(5) -0.006(5) -0.008(5) -0.003(6) C20 0.056(8) 0.045(7) 0.025(5) 0.002(5) -0.002(5) -0.005(6) C21 0.062(8) 0.023(5) 0.028(5) -0.004(4) -0.013(5) -0.004(5) C22 0.043(7) 0.026(6) 0.036(6) 0.005(4) -0.005(5) -0.005(5) C23 0.068(9) 0.052(8) 0.038(7) -0.005(6) -0.001(6) 0.008(7) C24 0.055(8) 0.044(7) 0.040(6) 0.014(6) -0.001(6) 0.004(6) C25 0.025(5) 0.022(5) 0.026(5) 0.001(4) -0.001(4) 0.000(4) C26 0.023(5) 0.025(5) 0.028(5) 0.004(4) -0.003(4) 0.004(4) C27 0.035(6) 0.038(6) 0.029(5) -0.001(4) 0.003(4) 0.009(5) C28 0.028(6) 0.035(6) 0.036(6) -0.006(5) -0.006(4) 0.010(5) C29 0.036(6) 0.024(5) 0.032(5) 0.002(4) -0.009(4) 0.000(5) C30 0.028(5) 0.023(5) 0.029(5) 0.004(4) -0.002(4) 0.001(4) C31 0.015(8) 0.016(11) 0.044(8) 0.000(8) 0.012(6) 0.003(8) C32 0.023(9) 0.034(14) 0.037(8) -0.003(8) 0.010(7) 0.010(9) C33 0.024(10) 0.037(12) 0.040(9) 0.009(9) 0.016(8) 0.009(9) C34 0.021(9) 0.032(11) 0.047(10) 0.012(9) 0.011(7) 0.004(8) C35 0.026(7) 0.031(12) 0.039(9) 0.009(8) 0.007(7) -0.001(8) C36 0.027(7) 0.023(12) 0.041(8) 0.010(8) 0.016(6) 0.004(8) C31' 0.023(8) 0.015(11) 0.035(8) 0.002(7) 0.008(6) -0.008(8) C32' 0.026(9) 0.023(12) 0.030(8) 0.006(7) 0.009(7) 0.010(8) C35' 0.025(7) 0.041(13) 0.049(11) 0.013(10) 0.011(8) -0.008(9) C34' 0.015(9) 0.043(12) 0.047(11) 0.012(10) 0.010(8) -0.002(9) C33' 0.030(10) 0.044(13) 0.038(10) 0.006(9) 0.014(8) 0.013(9) C36' 0.026(8) 0.031(13) 0.038(9) 0.016(9) 0.015(7) -0.005(8) 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' Bi Bi -4.1077 10.2566 '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' 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 Te2 104.7(3) . . ? C1 Bi1 Te1 103.3(2) . . ? Te2 Bi1 Te1 96.30(3) . . ? C25 Te1 Bi1 91.5(2) . . ? C31' Te2 Bi1 85.0(9) . . ? C31 Te2 Bi1 86.7(8) . . ? C2 C1 C6 119.7(9) . . ? C2 C1 Bi1 127.9(7) . . ? C6 C1 Bi1 112.3(8) . . ? C3 C2 C1 119.1(10) . . ? C3 C2 C7 117.0(10) . . ? C1 C2 C7 123.9(9) . . ? C4 C3 C2 120.6(11) . . ? C5 C4 C3 120.3(10) . . ? C4 C5 C6 120.6(10) . . ? C5 C6 C1 119.5(11) . . ? C5 C6 C16 120.8(10) . . ? C1 C6 C16 119.7(9) . . ? C12 C7 C8 119.4(9) . . ? C12 C7 C2 119.3(9) . . ? C8 C7 C2 121.2(9) . . ? C9 C8 C7 119.2(9) . . ? C9 C8 C13 119.8(9) . . ? C7 C8 C13 121.0(9) . . ? C10 C9 C8 121.6(9) . . ? C11 C10 C9 118.1(10) . . ? C11 C10 C14 120.0(10) . . ? C9 C10 C14 121.8(9) . . ? C12 C11 C10 121.7(10) . . ? C11 C12 C7 120.0(9) . . ? C11 C12 C15 119.7(9) . . ? C7 C12 C15 120.3(9) . . ? C21 C16 C17 120.4(11) . . ? C21 C16 C6 120.0(9) . . ? C17 C16 C6 119.7(10) . . ? C16 C17 C18 117.9(11) . . ? C16 C17 C22 121.0(11) . . ? C18 C17 C22 121.1(10) . . ? C19 C18 C17 122.6(11) . . ? C18 C19 C20 118.0(12) . . ? C18 C19 C23 120.8(11) . . ? C20 C19 C23 121.2(12) . . ? C19 C20 C21 121.9(12) . . ? C16 C21 C20 119.1(10) . . ? C16 C21 C24 122.8(12) . . ? C20 C21 C24 118.1(12) . . ? C30 C25 C26 119.5(9) . . ? C30 C25 Te1 118.6(7) . . ? C26 C25 Te1 121.8(7) . . ? C27 C26 C25 119.8(10) . . ? C28 C27 C26 119.8(11) . . ? C29 C28 C27 120.9(10) . . ? C28 C29 C30 120.1(10) . . ? C25 C30 C29 119.8(10) . . ? C32 C31 C36 120.2(10) . . ? C32 C31 Te2 122.5(12) . . ? C36 C31 Te2 117.2(12) . . ? C31 C32 C33 119.9(9) . . ? C34 C33 C32 119.7(9) . . ? C35 C34 C33 120.1(10) . . ? C34 C35 C36 120.1(9) . . ? C31 C36 C35 119.7(9) . . ? C36' C31' C32' 120.2(10) . . ? C36' C31' Te2 122.4(13) . . ? C32' C31' Te2 117.4(13) . . ? C31' C32' C33' 119.8(10) . . ? C34' C35' C36' 119.8(10) . . ? C33' C34' C35' 119.9(10) . . ? C32' C33' C34' 120.3(10) . . ? C31' C36' C35' 120.0(9) . . ? 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 2.279(10) . ? Bi1 Te2 2.8579(9) . ? Bi1 Te1 2.8608(9) . ? Te1 C25 2.117(10) . ? Te2 C31' 2.047(19) . ? Te2 C31 2.213(19) . ? C1 C2 1.404(16) . ? C1 C6 1.407(14) . ? C2 C3 1.402(14) . ? C2 C7 1.487(14) . ? C3 C4 1.382(16) . ? C4 C5 1.376(18) . ? C5 C6 1.395(15) . ? C6 C16 1.491(16) . ? C7 C12 1.392(14) . ? C7 C8 1.406(13) . ? C8 C9 1.394(15) . ? C8 C13 1.515(14) . ? C9 C10 1.390(15) . ? C10 C11 1.386(14) . ? C10 C14 1.497(15) . ? C11 C12 1.383(14) . ? C12 C15 1.526(13) . ? C16 C21 1.378(16) . ? C16 C17 1.411(14) . ? C17 C18 1.416(16) . ? C17 C22 1.494(15) . ? C18 C19 1.362(17) . ? C19 C20 1.391(16) . ? C19 C23 1.510(18) . ? C20 C21 1.406(17) . ? C21 C24 1.514(15) . ? C25 C30 1.381(13) . ? C25 C26 1.401(14) . ? C26 C27 1.388(14) . ? C27 C28 1.371(15) . ? C28 C29 1.369(16) . ? C29 C30 1.390(14) . ? C31 C32 1.382(12) . ? C31 C36 1.387(12) . ? C32 C33 1.393(12) . ? C33 C34 1.386(12) . ? C34 C35 1.383(12) . ? C35 C36 1.388(12) . ? C31' C36' 1.382(12) . ? C31' C32' 1.384(12) . ? C32' C33' 1.385(12) . ? C35' C34' 1.387(12) . ? C35' C36' 1.391(12) . ? C34' C33' 1.385(12) . ?