#------------------------------------------------------------------------------ #$Date: 2026-06-29 23:18:23 +0100 (Mon, 29 Jun 2026) $ #$Revision: 306677 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577458.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_1577458 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 Sb Te2' _chemical_formula_weight 844.59 _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 105.9077(18) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.0985(8) _cell_length_b 11.1489(4) _cell_length_c 29.0540(12) _cell_measurement_reflns_used 9320 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 78.63 _cell_measurement_theta_min 3.16 _cell_volume 6572.5(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 200(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.996 _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 0.0637 _diffrn_reflns_av_unetI/netI 0.0192 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 150322 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 79.300 _diffrn_reflns_theta_min 3.163 _diffrn_source 'micro-focus sealed tube' _diffrn_source_type 'INCOATEC I\mS 3.0' _exptl_absorpt_coefficient_mu 20.541 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_correction_T_min 0.43 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Blessing, Acta Cryst 1995 A51 33-38' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.707 _exptl_crystal_description block _exptl_crystal_F_000 3248 _exptl_crystal_size_max 0.274 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.107 _refine_diff_density_max 1.576 _refine_diff_density_min -0.703 _refine_diff_density_rms 0.133 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 358 _refine_ls_number_reflns 7108 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.0443 _refine_ls_R_factor_gt 0.0409 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+22.6448P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1133 _refine_ls_wR_factor_ref 0.1175 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6521 _reflns_number_total 7108 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02907h2.cif _cod_data_source_block cvh_sbneuorangem _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1577458 _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 0.071 _shelx_estimated_absorpt_t_max 0.217 _shelx_res_file ; TITL cvh_sbneuorangem in C2/c cvh_sbneuorangem.res created by SHELXL-2017/1 at 10:59:28 on 17-Jun-2025 CELL 1.54178 21.09850 11.14890 29.05400 90.0000 105.9077 90.0000 ZERR 8.00000 0.00080 0.00040 0.00120 0.0000 0.0018 0.0000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H Sb Te UNIT 288 280 8 16 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -73.150 SIZE 0.107 0.17 0.274 L.S. 16 BOND $h ACTA FMAP 2 PLAN 10 WGHT 0.062800 22.644800 FVAR 0.02616 TE1 4 0.226814 0.195999 0.202013 11.00000 0.06046 0.06201 = 0.04678 -0.00016 0.01494 0.01549 TE2 4 0.206341 0.540589 0.147817 11.00000 0.05049 0.04425 = 0.09635 -0.00758 0.01593 -0.00044 SB1 3 0.194952 0.307198 0.113144 11.00000 0.04889 0.04511 = 0.04696 -0.00183 0.01076 0.00135 C1 1 0.089261 0.275928 0.085493 11.00000 0.05049 0.04297 = 0.04425 0.00234 0.00610 -0.00074 C2 1 0.036815 0.340428 0.095059 11.00000 0.05091 0.04521 = 0.04255 0.00485 0.00621 -0.00108 C3 1 -0.027782 0.312101 0.070387 11.00000 0.04849 0.06887 = 0.05772 0.00280 0.00352 0.00105 AFIX 43 H3 2 -0.062935 0.355537 0.077124 11.00000 -1.20000 AFIX 0 C4 1 -0.041997 0.222552 0.036413 11.00000 0.05732 0.06527 = 0.06480 0.00180 -0.00573 -0.00932 AFIX 43 H4 2 -0.086394 0.205254 0.019593 11.00000 -1.20000 AFIX 0 C5 1 0.008629 0.158788 0.027181 11.00000 0.07445 0.04450 = 0.05670 -0.00206 -0.00462 -0.00635 AFIX 43 H5 2 -0.001216 0.096869 0.003836 11.00000 -1.20000 AFIX 0 C6 1 0.074139 0.182413 0.051137 11.00000 0.06481 0.03968 = 0.04914 0.00247 0.00527 0.00225 C7 1 0.046590 0.443506 0.129439 11.00000 0.04161 0.05262 = 0.04458 0.00128 0.00918 0.00404 C8 1 0.053933 0.423635 0.178843 11.00000 0.03664 0.05992 = 0.04534 0.00661 0.01005 0.00235 C9 1 0.061347 0.522321 0.208925 11.00000 0.04756 0.07534 = 0.04426 -0.00085 0.01155 0.00714 AFIX 43 H9 2 0.067514 0.509494 0.242189 11.00000 -1.20000 AFIX 0 C10 1 0.060091 0.638262 0.192304 11.00000 0.04706 0.06832 = 0.06080 -0.00766 0.01032 0.00811 C11 1 0.049756 0.656595 0.143599 11.00000 0.05268 0.05112 = 0.06783 0.00253 0.01397 0.00685 AFIX 43 H11 2 0.046669 0.736220 0.131544 11.00000 -1.20000 AFIX 0 C12 1 0.043780 0.560214 0.111838 11.00000 0.04775 0.05457 = 0.05011 0.00649 0.00994 0.00594 C13 1 0.052155 0.299485 0.198207 11.00000 0.05385 0.06937 = 0.05352 0.01182 0.01527 0.00207 AFIX 137 H13A 2 0.006843 0.279360 0.197945 11.00000 -1.50000 H13B 2 0.080600 0.295779 0.231092 11.00000 -1.50000 H13C 2 0.067861 0.242121 0.178248 11.00000 -1.50000 AFIX 0 C14 1 0.072082 0.744805 0.225936 11.00000 0.07721 0.07958 = 0.08631 -0.02660 0.01175 0.01366 AFIX 137 H14A 2 0.118659 0.767744 0.233730 11.00000 -1.50000 H14B 2 0.060651 0.723270 0.255373 11.00000 -1.50000 H14C 2 0.044696 0.812335 0.210463 11.00000 -1.50000 AFIX 0 C15 1 0.035364 0.583558 0.059431 11.00000 0.08851 0.06017 = 0.05693 0.01793 0.01373 0.01125 AFIX 137 H15A 2 0.069881 0.541322 0.049156 11.00000 -1.50000 H15B 2 0.038707 0.669885 0.054184 11.00000 -1.50000 H15C 2 -0.007969 0.554655 0.040862 11.00000 -1.50000 AFIX 0 C16 1 0.127817 0.109194 0.041096 11.00000 0.06937 0.04435 = 0.05060 -0.00454 0.00380 0.00010 C17 1 0.149127 0.004664 0.067483 11.00000 0.06357 0.04693 = 0.05136 -0.00685 -0.00201 -0.00204 C18 1 0.202252 -0.059610 0.058999 11.00000 0.08085 0.05449 = 0.06395 -0.00724 -0.00509 0.01376 AFIX 43 H18 2 0.216805 -0.130772 0.076733 11.00000 -1.20000 AFIX 0 C19 1 0.233574 -0.022727 0.025989 11.00000 0.07651 0.07611 = 0.05921 -0.01747 0.00517 0.01501 C20 1 0.210608 0.077401 -0.000763 11.00000 0.08576 0.08695 = 0.05103 -0.00590 0.01462 0.01268 AFIX 43 H20 2 0.231325 0.101811 -0.024426 11.00000 -1.20000 AFIX 0 C21 1 0.158360 0.144115 0.005480 11.00000 0.08992 0.05765 = 0.05405 -0.00277 0.01284 0.00325 C22 1 0.116740 -0.039387 0.103818 11.00000 0.08114 0.04804 = 0.07026 0.00625 0.00375 -0.00428 AFIX 137 H22A 2 0.070868 -0.060668 0.087996 11.00000 -1.50000 H22B 2 0.117832 0.023765 0.127486 11.00000 -1.50000 H22C 2 0.140208 -0.110245 0.119883 11.00000 -1.50000 AFIX 0 C23 1 0.292669 -0.091046 0.019305 11.00000 0.10045 0.12373 = 0.08055 -0.01995 0.01148 0.03849 AFIX 137 H23A 2 0.288571 -0.099881 -0.014948 11.00000 -1.50000 H23B 2 0.294472 -0.170555 0.033992 11.00000 -1.50000 H23C 2 0.333108 -0.046800 0.034557 11.00000 -1.50000 AFIX 0 C24 1 0.132740 0.252043 -0.025936 11.00000 0.10711 0.08191 = 0.06550 0.02110 0.02667 0.01279 AFIX 137 H24A 2 0.163322 0.271638 -0.044851 11.00000 -1.50000 H24B 2 0.129063 0.320711 -0.005768 11.00000 -1.50000 H24C 2 0.089291 0.233480 -0.047478 11.00000 -1.50000 AFIX 0 C25 1 0.287278 0.064620 0.182552 11.00000 0.04857 0.05076 = 0.04161 0.00394 0.00848 0.01121 C26 1 0.279264 -0.054988 0.192941 11.00000 0.06284 0.05552 = 0.05430 0.00328 0.01208 0.00641 AFIX 43 H26 2 0.245896 -0.076948 0.207632 11.00000 -1.20000 AFIX 0 C27 1 0.319230 -0.142277 0.182161 11.00000 0.07909 0.05164 = 0.06032 0.00046 0.00012 0.01322 AFIX 43 H27 2 0.314320 -0.223729 0.190155 11.00000 -1.20000 AFIX 0 C28 1 0.366504 -0.110168 0.159616 11.00000 0.07431 0.08037 = 0.05900 -0.00894 0.00607 0.03299 AFIX 43 H28 2 0.393319 -0.170394 0.151376 11.00000 -1.20000 AFIX 0 C29 1 0.375184 0.007050 0.149020 11.00000 0.05810 0.09539 = 0.05173 -0.00174 0.01357 0.01863 AFIX 43 H29 2 0.408097 0.027781 0.133719 11.00000 -1.20000 AFIX 0 C30 1 0.336013 0.096053 0.160559 11.00000 0.05422 0.06211 = 0.05118 0.00439 0.01299 0.00879 AFIX 43 H30 2 0.342359 0.177664 0.153531 11.00000 -1.20000 AFIX 0 C31 1 0.309031 0.528422 0.154162 11.00000 0.05259 0.03895 = 0.07444 0.00016 0.02138 -0.00392 C32 1 0.333546 0.545534 0.115688 11.00000 0.08851 0.11718 = 0.07259 -0.00895 0.03178 -0.01956 AFIX 43 H32 2 0.304195 0.562986 0.085267 11.00000 -1.20000 AFIX 0 C33 1 0.399634 0.537888 0.120381 11.00000 0.10337 0.12191 = 0.11701 -0.00893 0.07077 -0.02638 AFIX 43 H33 2 0.415507 0.548490 0.093049 11.00000 -1.20000 AFIX 0 C34 1 0.442816 0.515427 0.163407 11.00000 0.06676 0.08391 = 0.18711 0.04218 0.06445 0.00673 AFIX 43 H34 2 0.488627 0.508068 0.166393 11.00000 -1.20000 AFIX 0 C35 1 0.419202 0.503613 0.202290 11.00000 0.05834 0.19747 = 0.15099 0.10505 0.02046 0.02310 AFIX 43 H35 2 0.449192 0.491481 0.232933 11.00000 -1.20000 AFIX 0 C36 1 0.351909 0.508968 0.198021 11.00000 0.05760 0.12746 = 0.10076 0.05828 0.02684 0.01118 AFIX 43 H36 2 0.336044 0.499164 0.225396 11.00000 -1.20000 AFIX 0 HKLF 4 REM cvh_sbneuorangem in C2/c REM R1 = 0.0409 for 6521 Fo > 4sig(Fo) and 0.0443 for all 7108 data REM 358 parameters refined using 0 restraints END WGHT 0.0628 22.6448 REM Highest difference peak 1.576, deepest hole -0.703, 1-sigma level 0.133 Q1 1 0.2264 0.5041 0.1718 11.00000 0.05 1.58 Q2 1 0.2348 0.3037 0.1248 11.00000 0.05 1.45 Q3 1 0.2035 0.1427 0.1884 11.00000 0.05 1.30 Q4 1 0.2491 0.5452 0.1673 11.00000 0.05 1.30 Q5 1 0.1702 0.2567 0.1029 11.00000 0.05 1.27 Q6 1 0.1766 0.3590 0.0994 11.00000 0.05 1.24 Q7 1 0.1452 0.2982 0.0983 11.00000 0.05 1.21 Q8 1 0.1883 0.2933 0.1380 11.00000 0.05 1.04 Q9 1 0.2743 0.1950 0.2223 11.00000 0.05 0.96 Q10 1 0.1936 0.4869 0.1278 11.00000 0.05 0.76 ; _shelx_res_checksum 81995 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 Te1 Te 0.22681(2) 0.19600(3) 0.20201(2) 0.05637(11) Uani 1 1 d . . . . . Te2 Te 0.20634(2) 0.54059(3) 0.14782(2) 0.06452(12) Uani 1 1 d . . . . . Sb1 Sb 0.19495(2) 0.30720(3) 0.11314(2) 0.04746(10) Uani 1 1 d . . . . . C1 C 0.0893(2) 0.2759(4) 0.08549(15) 0.0473(9) Uani 1 1 d . . . . . C2 C 0.0368(2) 0.3404(4) 0.09506(14) 0.0475(9) Uani 1 1 d . . . . . C3 C -0.0278(3) 0.3121(5) 0.07039(19) 0.0605(12) Uani 1 1 d . . . . . H3 H -0.062935 0.355537 0.077124 0.073 Uiso 1 1 calc R U . . . C4 C -0.0420(3) 0.2226(5) 0.0364(2) 0.0669(14) Uani 1 1 d . . . . . H4 H -0.086394 0.205254 0.019593 0.080 Uiso 1 1 calc R U . . . C5 C 0.0086(3) 0.1588(5) 0.02718(19) 0.0630(13) Uani 1 1 d . . . . . H5 H -0.001216 0.096869 0.003836 0.076 Uiso 1 1 calc R U . . . C6 C 0.0741(3) 0.1824(4) 0.05114(17) 0.0533(10) Uani 1 1 d . . . . . C7 C 0.0466(2) 0.4435(4) 0.12944(15) 0.0468(9) Uani 1 1 d . . . . . C8 C 0.0539(2) 0.4236(4) 0.17884(15) 0.0475(9) Uani 1 1 d . . . . . C9 C 0.0613(2) 0.5223(5) 0.20892(17) 0.0559(11) Uani 1 1 d . . . . . H9 H 0.067514 0.509494 0.242189 0.067 Uiso 1 1 calc R U . . . C10 C 0.0601(2) 0.6383(5) 0.19230(19) 0.0596(12) Uani 1 1 d . . . . . C11 C 0.0498(2) 0.6566(5) 0.14360(19) 0.0577(11) Uani 1 1 d . . . . . H11 H 0.046669 0.736220 0.131544 0.069 Uiso 1 1 calc R U . . . C12 C 0.0438(2) 0.5602(4) 0.11184(16) 0.0515(10) Uani 1 1 d . . . . . C13 C 0.0522(3) 0.2995(5) 0.19821(19) 0.0588(12) Uani 1 1 d . . . . . H13A H 0.006843 0.279360 0.197945 0.088 Uiso 1 1 calc R U . . . H13B H 0.080600 0.295779 0.231092 0.088 Uiso 1 1 calc R U . . . H13C H 0.067861 0.242121 0.178248 0.088 Uiso 1 1 calc R U . . . C14 C 0.0721(3) 0.7448(7) 0.2259(3) 0.0831(19) Uani 1 1 d . . . . . H14A H 0.118659 0.767744 0.233730 0.125 Uiso 1 1 calc R U . . . H14B H 0.060651 0.723270 0.255373 0.125 Uiso 1 1 calc R U . . . H14C H 0.044696 0.812335 0.210463 0.125 Uiso 1 1 calc R U . . . C15 C 0.0354(3) 0.5836(5) 0.05943(19) 0.0698(14) Uani 1 1 d . . . . . H15A H 0.069881 0.541322 0.049156 0.105 Uiso 1 1 calc R U . . . H15B H 0.038707 0.669885 0.054184 0.105 Uiso 1 1 calc R U . . . H15C H -0.007969 0.554655 0.040862 0.105 Uiso 1 1 calc R U . . . C16 C 0.1278(3) 0.1092(4) 0.04110(17) 0.0573(11) Uani 1 1 d . . . . . C17 C 0.1491(3) 0.0047(4) 0.06748(17) 0.0575(11) Uani 1 1 d . . . . . C18 C 0.2023(3) -0.0596(5) 0.0590(2) 0.0714(16) Uani 1 1 d . . . . . H18 H 0.216805 -0.130772 0.076733 0.086 Uiso 1 1 calc R U . . . C19 C 0.2336(3) -0.0227(6) 0.0260(2) 0.0733(16) Uani 1 1 d . . . . . C20 C 0.2106(3) 0.0774(6) -0.0008(2) 0.0754(16) Uani 1 1 d . . . . . H20 H 0.231325 0.101811 -0.024426 0.090 Uiso 1 1 calc R U . . . C21 C 0.1584(3) 0.1441(5) 0.00548(19) 0.0686(14) Uani 1 1 d . . . . . C22 C 0.1167(3) -0.0394(5) 0.1038(2) 0.0698(14) Uani 1 1 d . . . . . H22A H 0.070868 -0.060668 0.087996 0.105 Uiso 1 1 calc R U . . . H22B H 0.117832 0.023765 0.127486 0.105 Uiso 1 1 calc R U . . . H22C H 0.140208 -0.110245 0.119883 0.105 Uiso 1 1 calc R U . . . C23 C 0.2927(4) -0.0910(9) 0.0193(3) 0.104(3) Uani 1 1 d . . . . . H23A H 0.288571 -0.099881 -0.014948 0.156 Uiso 1 1 calc R U . . . H23B H 0.294472 -0.170555 0.033992 0.156 Uiso 1 1 calc R U . . . H23C H 0.333108 -0.046800 0.034557 0.156 Uiso 1 1 calc R U . . . C24 C 0.1327(4) 0.2520(7) -0.0259(2) 0.0842(18) Uani 1 1 d . . . . . H24A H 0.163322 0.271638 -0.044851 0.126 Uiso 1 1 calc R U . . . H24B H 0.129063 0.320711 -0.005768 0.126 Uiso 1 1 calc R U . . . H24C H 0.089291 0.233480 -0.047478 0.126 Uiso 1 1 calc R U . . . C25 C 0.2873(2) 0.0646(4) 0.18255(15) 0.0477(9) Uani 1 1 d . . . . . C26 C 0.2793(3) -0.0550(5) 0.19294(18) 0.0583(11) Uani 1 1 d . . . . . H26 H 0.245896 -0.076948 0.207632 0.070 Uiso 1 1 calc R U . . . C27 C 0.3192(3) -0.1423(5) 0.1822(2) 0.0674(14) Uani 1 1 d . . . . . H27 H 0.314320 -0.223729 0.190155 0.081 Uiso 1 1 calc R U . . . C28 C 0.3665(3) -0.1102(6) 0.1596(2) 0.0736(16) Uani 1 1 d . . . . . H28 H 0.393319 -0.170394 0.151376 0.088 Uiso 1 1 calc R U . . . C29 C 0.3752(3) 0.0071(6) 0.14902(19) 0.0687(14) Uani 1 1 d . . . . . H29 H 0.408097 0.027781 0.133719 0.082 Uiso 1 1 calc R U . . . C30 C 0.3360(2) 0.0961(5) 0.16056(17) 0.0561(11) Uani 1 1 d . . . . . H30 H 0.342359 0.177664 0.153531 0.067 Uiso 1 1 calc R U . . . C31 C 0.3090(2) 0.5284(4) 0.15416(19) 0.0545(10) Uani 1 1 d . . . . . C32 C 0.3335(4) 0.5455(8) 0.1157(3) 0.091(2) Uani 1 1 d . . . . . H32 H 0.304195 0.562986 0.085267 0.109 Uiso 1 1 calc R U . . . C33 C 0.3996(5) 0.5379(9) 0.1204(4) 0.106(3) Uani 1 1 d . . . . . H33 H 0.415507 0.548490 0.093049 0.127 Uiso 1 1 calc R U . . . C34 C 0.4428(4) 0.5154(7) 0.1634(4) 0.107(3) Uani 1 1 d . . . . . H34 H 0.488627 0.508068 0.166393 0.128 Uiso 1 1 calc R U . . . C35 C 0.4192(4) 0.5036(12) 0.2023(4) 0.137(5) Uani 1 1 d . . . . . H35 H 0.449192 0.491481 0.232933 0.165 Uiso 1 1 calc R U . . . C36 C 0.3519(3) 0.5090(8) 0.1980(3) 0.094(2) Uani 1 1 d . . . . . H36 H 0.336044 0.499164 0.225396 0.113 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 Te1 0.06046(19) 0.0620(2) 0.04678(17) -0.00016(12) 0.01494(13) 0.01549(13) Te2 0.05049(18) 0.04425(17) 0.0963(3) -0.00758(15) 0.01593(16) -0.00044(12) Sb1 0.04889(16) 0.04511(16) 0.04696(16) -0.00183(10) 0.01076(12) 0.00135(10) C1 0.050(2) 0.043(2) 0.044(2) 0.0023(17) 0.0061(17) -0.0007(17) C2 0.051(2) 0.045(2) 0.043(2) 0.0049(16) 0.0062(17) -0.0011(17) C3 0.048(2) 0.069(3) 0.058(3) 0.003(2) 0.004(2) 0.001(2) C4 0.057(3) 0.065(3) 0.065(3) 0.002(2) -0.006(2) -0.009(2) C5 0.074(3) 0.045(2) 0.057(3) -0.002(2) -0.005(2) -0.006(2) C6 0.065(3) 0.040(2) 0.049(2) 0.0025(17) 0.005(2) 0.0022(19) C7 0.042(2) 0.053(2) 0.045(2) 0.0013(17) 0.0092(16) 0.0040(17) C8 0.0366(18) 0.060(3) 0.045(2) 0.0066(19) 0.0100(15) 0.0024(18) C9 0.048(2) 0.075(3) 0.044(2) -0.001(2) 0.0115(18) 0.007(2) C10 0.047(2) 0.068(3) 0.061(3) -0.008(2) 0.010(2) 0.008(2) C11 0.053(2) 0.051(3) 0.068(3) 0.003(2) 0.014(2) 0.007(2) C12 0.048(2) 0.055(3) 0.050(2) 0.0065(19) 0.0099(17) 0.0059(19) C13 0.054(3) 0.069(3) 0.054(3) 0.012(2) 0.015(2) 0.002(2) C14 0.077(4) 0.080(4) 0.086(4) -0.027(3) 0.012(3) 0.014(3) C15 0.089(4) 0.060(3) 0.057(3) 0.018(2) 0.014(3) 0.011(3) C16 0.069(3) 0.044(2) 0.051(2) -0.0045(19) 0.004(2) 0.000(2) C17 0.064(3) 0.047(2) 0.051(2) -0.0068(19) -0.002(2) -0.002(2) C18 0.081(4) 0.054(3) 0.064(3) -0.007(2) -0.005(3) 0.014(3) C19 0.077(4) 0.076(4) 0.059(3) -0.017(3) 0.005(3) 0.015(3) C20 0.086(4) 0.087(4) 0.051(3) -0.006(3) 0.015(3) 0.013(3) C21 0.090(4) 0.058(3) 0.054(3) -0.003(2) 0.013(3) 0.003(3) C22 0.081(4) 0.048(3) 0.070(3) 0.006(2) 0.004(3) -0.004(2) C23 0.100(5) 0.124(7) 0.081(4) -0.020(4) 0.011(4) 0.038(5) C24 0.107(5) 0.082(4) 0.065(3) 0.021(3) 0.027(3) 0.013(4) C25 0.049(2) 0.051(2) 0.0416(19) 0.0039(17) 0.0085(16) 0.0112(18) C26 0.063(3) 0.056(3) 0.054(2) 0.003(2) 0.012(2) 0.006(2) C27 0.079(4) 0.052(3) 0.060(3) 0.000(2) 0.000(3) 0.013(3) C28 0.074(3) 0.080(4) 0.059(3) -0.009(3) 0.006(3) 0.033(3) C29 0.058(3) 0.095(4) 0.052(3) -0.002(3) 0.014(2) 0.019(3) C30 0.054(2) 0.062(3) 0.051(2) 0.004(2) 0.0130(19) 0.009(2) C31 0.053(2) 0.039(2) 0.074(3) 0.000(2) 0.021(2) -0.0039(18) C32 0.089(5) 0.117(6) 0.073(4) -0.009(4) 0.032(3) -0.020(4) C33 0.103(6) 0.122(7) 0.117(6) -0.009(5) 0.071(5) -0.026(5) C34 0.067(4) 0.084(5) 0.187(10) 0.042(5) 0.064(5) 0.007(3) C35 0.058(4) 0.197(11) 0.151(8) 0.105(8) 0.020(5) 0.023(5) C36 0.058(3) 0.127(6) 0.101(5) 0.058(5) 0.027(3) 0.011(4) 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 C25 Te1 Sb1 94.05(11) . . ? C31 Te2 Sb1 87.51(13) . . ? C1 Sb1 Te1 103.52(11) . . ? C1 Sb1 Te2 105.16(12) . . ? Te1 Sb1 Te2 96.100(14) . . ? C2 C1 C6 118.5(4) . . ? C2 C1 Sb1 128.6(3) . . ? C6 C1 Sb1 112.8(3) . . ? C3 C2 C1 119.6(4) . . ? C3 C2 C7 117.0(4) . . ? C1 C2 C7 123.4(4) . . ? C4 C3 C2 121.6(5) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C5 C4 C3 119.2(5) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? C4 C5 C6 121.7(5) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C5 C6 C1 119.5(5) . . ? C5 C6 C16 120.2(4) . . ? C1 C6 C16 120.3(4) . . ? C12 C7 C8 119.9(4) . . ? C12 C7 C2 119.1(4) . . ? C8 C7 C2 120.8(4) . . ? C9 C8 C7 118.4(4) . . ? C9 C8 C13 120.4(4) . . ? C7 C8 C13 121.1(4) . . ? C10 C9 C8 122.4(4) . . ? C10 C9 H9 118.8 . . ? C8 C9 H9 118.8 . . ? C9 C10 C11 118.6(5) . . ? C9 C10 C14 121.7(5) . . ? C11 C10 C14 119.6(6) . . ? C10 C11 C12 121.4(5) . . ? C10 C11 H11 119.3 . . ? C12 C11 H11 119.3 . . ? C7 C12 C11 119.2(4) . . ? C7 C12 C15 120.9(4) . . ? C11 C12 C15 119.9(5) . . ? 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 . . ? C17 C16 C21 119.2(5) . . ? C17 C16 C6 119.8(5) . . ? C21 C16 C6 121.1(5) . . ? C16 C17 C18 118.7(5) . . ? C16 C17 C22 121.5(5) . . ? C18 C17 C22 119.9(5) . . ? C19 C18 C17 122.0(5) . . ? C19 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? C18 C19 C20 118.6(6) . . ? C18 C19 C23 120.7(6) . . ? C20 C19 C23 120.7(7) . . ? C19 C20 C21 122.3(6) . . ? C19 C20 H20 118.8 . . ? C21 C20 H20 118.8 . . ? C20 C21 C16 119.2(5) . . ? C20 C21 C24 120.9(6) . . ? C16 C21 C24 120.0(6) . . ? 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 119.3(4) . . ? C26 C25 Te1 119.2(4) . . ? C30 C25 Te1 121.4(4) . . ? C27 C26 C25 120.7(5) . . ? C27 C26 H26 119.7 . . ? C25 C26 H26 119.7 . . ? C26 C27 C28 119.4(5) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C29 C28 C27 120.9(5) . . ? C29 C28 H28 119.6 . . ? C27 C28 H28 119.6 . . ? C28 C29 C30 120.2(6) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C29 C30 C25 119.5(5) . . ? C29 C30 H30 120.2 . . ? C25 C30 H30 120.2 . . ? C36 C31 C32 118.9(6) . . ? C36 C31 Te2 119.4(4) . . ? C32 C31 Te2 121.6(5) . . ? C33 C32 C31 120.9(8) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C34 C33 C32 120.9(7) . . ? C34 C33 H33 119.5 . . ? C32 C33 H33 119.5 . . ? C33 C34 C35 118.6(7) . . ? C33 C34 H34 120.7 . . ? C35 C34 H34 120.7 . . ? C34 C35 C36 121.2(9) . . ? C34 C35 H35 119.4 . . ? C36 C35 H35 119.4 . . ? C31 C36 C35 119.3(7) . . ? C31 C36 H36 120.3 . . ? C35 C36 H36 120.3 . . ? 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 C25 2.118(4) . ? Te1 Sb1 2.7756(4) . ? Te2 C31 2.128(5) . ? Te2 Sb1 2.7768(4) . ? Sb1 C1 2.181(4) . ? C1 C2 1.410(7) . ? C1 C6 1.418(6) . ? C2 C3 1.391(6) . ? C2 C7 1.499(6) . ? C3 C4 1.378(8) . ? C3 H3 0.9500 . ? C4 C5 1.369(9) . ? C4 H4 0.9500 . ? C5 C6 1.392(7) . ? C5 H5 0.9500 . ? C6 C16 1.488(7) . ? C7 C12 1.393(7) . ? C7 C8 1.418(6) . ? C8 C9 1.387(7) . ? C8 C13 1.498(7) . ? C9 C10 1.378(8) . ? C9 H9 0.9500 . ? C10 C11 1.387(8) . ? C10 C14 1.515(8) . ? C11 C12 1.399(7) . ? C11 H11 0.9500 . ? C12 C15 1.506(7) . ? 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 C17 1.400(7) . ? C16 C21 1.415(8) . ? C17 C18 1.408(8) . ? C17 C22 1.489(9) . ? C18 C19 1.369(10) . ? C18 H18 0.9500 . ? C19 C20 1.371(9) . ? C19 C23 1.518(10) . ? C20 C21 1.382(9) . ? C20 H20 0.9500 . ? C21 C24 1.517(8) . ? 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 1.388(7) . ? C25 C30 1.396(7) . ? C26 C27 1.379(8) . ? C26 H26 0.9500 . ? C27 C28 1.382(10) . ? C27 H27 0.9500 . ? C28 C29 1.366(10) . ? C28 H28 0.9500 . ? C29 C30 1.390(8) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.363(9) . ? C31 C32 1.368(9) . ? C32 C33 1.366(12) . ? C32 H32 0.9500 . ? C33 C34 1.353(13) . ? C33 H33 0.9500 . ? C34 C35 1.360(13) . ? C34 H34 0.9500 . ? C35 C36 1.392(10) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ?