#------------------------------------------------------------------------------ #$Date: 2026-06-29 23:18:23 +0100 (Mon, 29 Jun 2026) $ #$Revision: 306677 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577460.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_1577460 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 'C72 H70.92 Bi2 F13.08 Sb2 Te2' _chemical_formula_weight 2101.47 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 74.823(3) _cell_angle_beta 81.902(3) _cell_angle_gamma 77.265(3) _cell_formula_units_Z 2 _cell_length_a 12.3004(8) _cell_length_b 13.4246(8) _cell_length_c 22.7656(15) _cell_measurement_reflns_used 9464 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 80.50 _cell_measurement_theta_min 3.48 _cell_volume 3525.0(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 0.999 _diffrn_measured_fraction_theta_max 0.984 _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 0.0663 _diffrn_reflns_av_unetI/netI 0.0245 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 197805 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 81.029 _diffrn_reflns_theta_min 3.476 _diffrn_source 'micro-focus sealed tube' _diffrn_source_type 'INCOATEC I\mS 3.0' _exptl_absorpt_coefficient_mu 22.674 _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 1.980 _exptl_crystal_description tablet _exptl_crystal_F_000 1985 _exptl_crystal_size_max 0.146 _exptl_crystal_size_mid 0.128 _exptl_crystal_size_min 0.062 _refine_diff_density_max 2.602 _refine_diff_density_min -2.103 _refine_diff_density_rms 0.149 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1096 _refine_ls_number_reflns 15285 _refine_ls_number_restraints 1236 _refine_ls_restrained_S_all 1.016 _refine_ls_R_factor_all 0.0409 _refine_ls_R_factor_gt 0.0354 _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^)+(0.0337P)^2^+25.7849P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0848 _refine_ls_wR_factor_ref 0.0896 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13661 _reflns_number_total 15285 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02907h2.cif _cod_data_source_block cvh_257m _cod_database_code 1577460 _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 0.136 _shelx_estimated_absorpt_t_max 0.334 _shelx_res_file ; TITL cvh_257m in P-1 cvh_257m.res created by SHELXL-2017/1 at 12:25:58 on 29-May-2024 CELL 1.54178 12.30040 13.42460 22.76560 74.8228 81.9017 77.2651 ZERR 2.00000 0.00080 0.00080 0.00150 0.0028 0.0030 0.0029 LATT 1 SFAC C H Bi F Sb Te UNIT 144 141.831 4 26.1693 4 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 SIZE 0.062 0.128 0.146 L.S. 16 ACTA FMAP 2 PLAN 20 DFIX_SOLV 1.39 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 DFIX_SOLV 1.35 c1 f1 c2 f2 c3 f3 c4 f4 FLAT_SOLV c1 c2 c3 c4 c5 c6 RIGU_SOLV SIMU_SOLV REM EADP c1_4 c2_4 c3_4 c4_4 c5_4 c6_4 c1_5 c2_5 c3_5 c4_5 c5_5 c6_5 SADI_AN sb1 f1 sb1 f2 sb1 f3 sb1 f4 sb1 f5 sb1 f6 RIGU_AN RIGU c55 c56 c57 c58 c59 c60 c55' c56' c57' c58' c59' c60' SIMU c55 c56 c57 c58 c59 c60 c55' c56' c57' c58' c59' c60' OMIT 0 0 1 OMIT -1 -1 1 WGHT 0.033700 25.784901 FVAR 0.05728 0.50685 0.34411 0.19822 BI1 3 0.311642 0.400378 0.259085 11.00000 0.03177 0.02096 = 0.02076 -0.00327 -0.00472 -0.01302 BI2 3 0.128765 0.187282 0.302484 11.00000 0.04098 0.02433 = 0.03035 -0.00612 -0.00052 -0.01835 TE1 6 0.085329 0.406607 0.226266 11.00000 0.02962 0.02280 = 0.02714 -0.00852 -0.00329 -0.01176 TE2 6 0.339833 0.196174 0.224077 11.00000 0.04085 0.02328 = 0.03290 -0.00997 -0.00087 -0.01306 C1 1 0.384306 0.503554 0.174976 11.00000 0.02493 0.02112 = 0.02205 -0.00199 -0.00292 -0.00916 C2 1 0.436648 0.481766 0.119125 11.00000 0.02601 0.02743 = 0.02511 -0.00903 -0.00283 -0.01087 C3 1 0.489773 0.557340 0.079127 11.00000 0.03613 0.03804 = 0.02805 -0.01229 0.00585 -0.02046 AFIX 43 H3 2 0.525794 0.544082 0.041432 11.00000 -1.20000 AFIX 0 C4 1 0.491619 0.652115 0.092845 11.00000 0.04648 0.04231 = 0.03488 -0.00611 0.00516 -0.02951 AFIX 43 H4 2 0.529733 0.701960 0.064965 11.00000 -1.20000 AFIX 0 C5 1 0.437682 0.673931 0.147368 11.00000 0.03915 0.02788 = 0.03067 -0.00662 -0.00227 -0.01799 AFIX 43 H5 2 0.437676 0.739128 0.156398 11.00000 -1.20000 AFIX 0 C6 1 0.383706 0.599675 0.188629 11.00000 0.02970 0.01977 = 0.02521 -0.00481 -0.00249 -0.01191 C7 1 0.434274 0.382802 0.100944 11.00000 0.02994 0.02840 = 0.02222 -0.00954 0.00042 -0.01348 C8 1 0.342648 0.376411 0.073476 11.00000 0.03032 0.02997 = 0.02122 -0.00870 0.00013 -0.01389 C9 1 0.343084 0.283925 0.055877 11.00000 0.03418 0.03372 = 0.02441 -0.01017 -0.00498 -0.01372 AFIX 43 H9 2 0.280438 0.279273 0.037337 11.00000 -1.20000 AFIX 0 C10 1 0.431720 0.198698 0.064518 11.00000 0.04231 0.02787 = 0.02332 -0.00996 0.00046 -0.01492 C11 1 0.523574 0.207783 0.090936 11.00000 0.03108 0.03181 = 0.03877 -0.01279 -0.00423 -0.00468 AFIX 43 H11 2 0.585783 0.151002 0.096669 11.00000 -1.20000 AFIX 0 C12 1 0.525765 0.299551 0.109255 11.00000 0.03038 0.03290 = 0.03447 -0.01330 -0.00614 -0.00962 C13 1 0.430335 0.100823 0.044716 11.00000 0.06033 0.03453 = 0.04037 -0.01858 -0.00798 -0.01348 AFIX 137 H13A 2 0.507100 0.061945 0.039733 11.00000 -1.50000 H13B 2 0.396792 0.120010 0.005743 11.00000 -1.50000 H13C 2 0.386211 0.056599 0.075741 11.00000 -1.50000 AFIX 0 C14 1 0.627187 0.304637 0.138177 11.00000 0.03659 0.04772 = 0.06448 -0.01794 -0.01788 -0.01071 AFIX 137 H14A 2 0.679502 0.237032 0.142810 11.00000 -1.50000 H14B 2 0.603730 0.319768 0.178406 11.00000 -1.50000 H14C 2 0.664054 0.360408 0.112055 11.00000 -1.50000 AFIX 0 C15 1 0.245383 0.467403 0.060285 11.00000 0.03061 0.03690 = 0.03725 -0.01216 -0.00761 -0.00719 AFIX 137 H15A 2 0.232268 0.505283 0.092814 11.00000 -1.50000 H15B 2 0.178209 0.440776 0.058415 11.00000 -1.50000 H15C 2 0.262523 0.515224 0.021062 11.00000 -1.50000 AFIX 0 C16 1 0.325011 0.617570 0.248326 11.00000 0.03860 0.01871 = 0.02259 -0.00485 0.00187 -0.01450 C17 1 0.207353 0.649991 0.252897 11.00000 0.03447 0.01666 = 0.03150 -0.00552 -0.00101 -0.01274 C18 1 0.152518 0.654430 0.310156 11.00000 0.04014 0.01821 = 0.03840 -0.00786 0.00218 -0.01185 AFIX 43 H18 2 0.073163 0.672848 0.314096 11.00000 -1.20000 AFIX 0 C19 1 0.209235 0.633084 0.361189 11.00000 0.05273 0.03444 = 0.03061 -0.01502 0.00601 -0.02248 C20 1 0.325443 0.605108 0.355162 11.00000 0.04949 0.04482 = 0.02863 -0.01097 -0.00310 -0.02167 AFIX 43 H20 2 0.365256 0.591160 0.390198 11.00000 -1.20000 AFIX 0 C21 1 0.385120 0.596939 0.299379 11.00000 0.03823 0.02828 = 0.03766 -0.00768 -0.00619 -0.01574 C22 1 0.143721 0.683637 0.197068 11.00000 0.03896 0.02793 = 0.03723 -0.00529 -0.00555 -0.01492 AFIX 137 H22A 2 0.063265 0.697776 0.209325 11.00000 -1.50000 H22B 2 0.160873 0.627510 0.175082 11.00000 -1.50000 H22C 2 0.165505 0.747578 0.170369 11.00000 -1.50000 AFIX 0 C23 1 0.147676 0.638696 0.423088 11.00000 0.06336 0.06225 = 0.03141 -0.01996 0.01199 -0.02893 AFIX 137 H23A 2 0.182601 0.679787 0.442180 11.00000 -1.50000 H23B 2 0.151325 0.567443 0.449148 11.00000 -1.50000 H23C 2 0.069276 0.672490 0.417980 11.00000 -1.50000 AFIX 0 C24 1 0.511721 0.565952 0.294690 11.00000 0.03933 0.06671 = 0.04062 -0.01412 -0.00573 -0.01547 AFIX 137 H24A 2 0.537650 0.544233 0.335740 11.00000 -1.50000 H24B 2 0.544163 0.626157 0.270701 11.00000 -1.50000 H24C 2 0.535153 0.507444 0.274598 11.00000 -1.50000 AFIX 0 C25 1 0.040466 0.105452 0.254489 11.00000 0.03412 0.02198 = 0.04821 -0.01352 -0.00337 -0.01275 C26 1 -0.045854 0.147188 0.215800 11.00000 0.02943 0.02471 = 0.06071 -0.01665 -0.00384 -0.00861 C27 1 -0.099591 0.076392 0.200728 11.00000 0.03974 0.03444 = 0.10493 -0.02465 -0.02779 -0.01031 AFIX 43 H27 2 -0.157485 0.102634 0.173936 11.00000 -1.20000 AFIX 0 C28 1 -0.069860 -0.030711 0.224125 11.00000 0.05451 0.03314 = 0.13418 -0.03501 -0.02916 -0.01139 AFIX 43 H28 2 -0.107630 -0.077431 0.213724 11.00000 -1.20000 AFIX 0 C29 1 0.014949 -0.069824 0.262704 11.00000 0.04964 0.02111 = 0.12889 -0.01367 -0.03338 -0.00711 AFIX 43 H29 2 0.033825 -0.143450 0.279429 11.00000 -1.20000 AFIX 0 C30 1 0.072899 -0.003241 0.277370 11.00000 0.03509 0.02890 = 0.08100 -0.01055 -0.01186 -0.01640 C31 1 -0.075797 0.260189 0.184463 11.00000 0.02554 0.03040 = 0.04076 -0.01576 -0.00538 -0.01212 C32 1 -0.155187 0.331932 0.210339 11.00000 0.02981 0.02813 = 0.03930 -0.01132 -0.00667 -0.00963 C33 1 -0.181393 0.435270 0.177030 11.00000 0.03483 0.03001 = 0.04304 -0.01431 -0.01404 -0.00688 AFIX 43 H33 2 -0.234704 0.484372 0.194800 11.00000 -1.20000 AFIX 0 C34 1 -0.131949 0.469101 0.118412 11.00000 0.05060 0.03956 = 0.03647 -0.00521 -0.02201 -0.01953 C35 1 -0.055987 0.396860 0.092748 11.00000 0.04912 0.04686 = 0.03593 -0.01269 -0.00687 -0.02204 AFIX 43 H35 2 -0.023110 0.419005 0.052358 11.00000 -1.20000 AFIX 0 C36 1 -0.026122 0.292806 0.124133 11.00000 0.03125 0.04268 = 0.04432 -0.01883 -0.00742 -0.01420 C37 1 -0.210634 0.298569 0.273508 11.00000 0.04639 0.03415 = 0.04346 -0.01083 0.00069 -0.00621 AFIX 137 H37A 2 -0.265214 0.358248 0.283551 11.00000 -1.50000 H37B 2 -0.153959 0.274689 0.303008 11.00000 -1.50000 H37C 2 -0.248913 0.240996 0.275191 11.00000 -1.50000 AFIX 0 C38 1 -0.159529 0.582558 0.083364 11.00000 0.08034 0.04401 = 0.04469 0.00159 -0.02617 -0.02241 AFIX 137 H38A 2 -0.119711 0.624989 0.098656 11.00000 -1.50000 H38B 2 -0.240321 0.608661 0.088851 11.00000 -1.50000 H38C 2 -0.136440 0.587601 0.039856 11.00000 -1.50000 AFIX 0 C39 1 0.058139 0.217507 0.094060 11.00000 0.04425 0.06595 = 0.06105 -0.03218 0.00204 -0.01659 AFIX 137 H39A 2 0.021484 0.164348 0.087019 11.00000 -1.50000 H39B 2 0.118461 0.182951 0.120668 11.00000 -1.50000 H39C 2 0.089337 0.256194 0.054913 11.00000 -1.50000 AFIX 0 C40 1 0.178024 -0.050045 0.310518 11.00000 0.06062 0.02507 = 0.07150 0.00209 -0.01847 -0.02380 C41 1 0.280651 -0.079417 0.272975 11.00000 0.04132 0.02006 = 0.08274 -0.00366 -0.01652 -0.01422 C42 1 0.375983 -0.127037 0.302560 11.00000 0.05340 0.03402 = 0.10281 0.00224 -0.02437 -0.01541 AFIX 43 H42 2 0.444037 -0.145694 0.279001 11.00000 -1.20000 AFIX 0 C43 1 0.375670 -0.148274 0.364785 11.00000 0.08666 0.05913 = 0.09296 0.02439 -0.04618 -0.03371 C44 1 0.278415 -0.118961 0.399896 11.00000 0.10463 0.04890 = 0.08319 0.02748 -0.03564 -0.03850 AFIX 43 H44 2 0.279654 -0.131285 0.442857 11.00000 -1.20000 AFIX 0 C45 1 0.176009 -0.070392 0.372565 11.00000 0.09052 0.04899 = 0.07916 0.00834 -0.00792 -0.04195 C46 1 0.281798 -0.061986 0.206149 11.00000 0.06539 0.03908 = 0.08407 -0.02613 -0.00538 -0.01197 AFIX 137 H46A 2 0.245085 -0.113280 0.196990 11.00000 -1.50000 H46B 2 0.359337 -0.070422 0.187904 11.00000 -1.50000 H46C 2 0.241734 0.009319 0.189183 11.00000 -1.50000 AFIX 0 C47 1 0.482294 -0.206783 0.395423 11.00000 0.12779 0.08606 = 0.19213 0.04952 -0.10359 -0.02312 AFIX 137 H47A 2 0.478855 -0.191356 0.435480 11.00000 -1.50000 H47B 2 0.547448 -0.183850 0.369797 11.00000 -1.50000 H47C 2 0.488885 -0.282623 0.400621 11.00000 -1.50000 AFIX 0 C48 1 0.070376 -0.042365 0.410861 11.00000 0.12399 0.07608 = 0.09097 -0.01664 0.02995 -0.05786 AFIX 137 H48A 2 0.088448 -0.032024 0.449158 11.00000 -1.50000 H48B 2 0.028103 -0.099335 0.419905 11.00000 -1.50000 H48C 2 0.025210 0.022668 0.388669 11.00000 -1.50000 AFIX 0 C49 1 -0.013483 0.484161 0.291212 11.00000 0.02993 0.02592 = 0.03299 -0.01229 -0.00004 -0.01287 C50 1 -0.097943 0.567882 0.268979 11.00000 0.03684 0.03328 = 0.03730 -0.01218 -0.01132 -0.00720 AFIX 43 H50 2 -0.109523 0.587782 0.226767 11.00000 -1.20000 AFIX 0 C51 1 -0.165527 0.622294 0.309697 11.00000 0.04152 0.03782 = 0.04768 -0.01759 -0.01018 -0.00250 AFIX 43 H51 2 -0.223930 0.679231 0.295140 11.00000 -1.20000 AFIX 0 C52 1 -0.147964 0.593851 0.370872 11.00000 0.05382 0.04042 = 0.04104 -0.02175 0.00770 -0.01374 AFIX 43 H52 2 -0.193597 0.631860 0.398151 11.00000 -1.20000 AFIX 0 C53 1 -0.063870 0.509911 0.392697 11.00000 0.05828 0.04145 = 0.02917 -0.00935 0.00536 -0.01636 AFIX 43 H53 2 -0.052681 0.489773 0.434961 11.00000 -1.20000 AFIX 0 C54 1 0.004138 0.455202 0.352538 11.00000 0.03959 0.02977 = 0.03071 -0.00593 0.00262 -0.00902 AFIX 43 H54 2 0.062396 0.398217 0.367233 11.00000 -1.20000 AFIX 0 PART 1 10.5 C55 1 0.447850 0.118843 0.283530 10.50000 0.03165 0.02395 = 0.04681 0.00501 -0.02436 0.00672 C56 1 0.425744 0.092413 0.347295 10.50000 0.04698 0.03980 = 0.04660 -0.01192 -0.02335 -0.00398 AFIX 43 H56 2 0.352971 0.115399 0.365114 10.50000 -1.20000 AFIX 0 C57 1 0.508701 0.033043 0.384904 10.50000 0.06578 0.04821 = 0.04044 -0.01084 -0.02656 0.00175 AFIX 43 H57 2 0.493121 0.020264 0.428010 10.50000 -1.20000 AFIX 0 C58 1 0.613953 -0.007813 0.360353 10.50000 0.06108 0.04710 = 0.04731 -0.00851 -0.02683 0.00839 AFIX 43 H58 2 0.669079 -0.049219 0.386706 10.50000 -1.20000 AFIX 0 C59 1 0.638619 0.011553 0.297882 10.50000 0.04638 0.04294 = 0.05119 -0.00017 -0.01388 0.00728 AFIX 43 H59 2 0.711392 -0.013178 0.280720 10.50000 -1.20000 AFIX 0 C60 1 0.552691 0.069293 0.259878 10.50000 0.04781 0.02661 = 0.05111 -0.00252 -0.01844 0.00267 AFIX 43 H60 2 0.565857 0.074950 0.217104 10.50000 -1.20000 AFIX 0 PART 0 RESI 1 AN PART 1 10.5 SB1 5 0.697490 0.838245 0.151869 10.50000 0.02726 0.01917 = 0.05880 -0.00759 -0.00480 -0.00191 F1 4 0.846846 0.790241 0.170788 10.50000 0.02872 0.02872 = 0.05058 0.00519 -0.01017 -0.01376 F2 4 0.678430 0.697563 0.173567 10.50000 0.02825 0.02157 = 0.07704 -0.00526 0.00880 -0.01424 F3 4 0.741426 0.830900 0.071364 10.50000 0.05079 0.04388 = 0.04846 -0.00248 -0.01740 -0.02275 F4 4 0.650134 0.842239 0.232496 10.50000 0.07417 0.06935 = 0.07293 -0.03256 0.02079 0.00761 F5 4 0.715886 0.977696 0.136826 10.50000 0.05429 0.02360 = 0.11603 -0.02257 -0.00739 -0.00907 F6 4 0.548560 0.882309 0.133213 10.50000 0.02714 0.03038 = 0.13079 0.01186 -0.01710 -0.00805 PART 0 RESI 2 AN PART 2 10.5 SB1 5 0.177049 0.232235 0.490560 10.50000 0.06665 0.03743 = 0.04396 -0.00616 -0.01328 -0.01498 F1 4 0.123745 0.186228 0.571470 10.50000 0.10410 0.06162 = 0.04909 0.00938 -0.00188 -0.02086 F2 4 0.130095 0.371172 0.492208 10.50000 0.22250 0.03292 = 0.05897 -0.01736 0.02159 -0.03604 F3 4 0.040302 0.233206 0.465701 10.50000 0.07082 0.09334 = 0.09422 0.03849 -0.03095 -0.03754 F4 4 0.315402 0.227618 0.512812 10.50000 0.10443 0.14663 = 0.10759 0.04722 -0.06169 -0.07898 F5 4 0.226351 0.094459 0.482497 10.50000 0.14411 0.03489 = 0.09383 -0.00912 -0.02070 0.01032 F6 4 0.230626 0.276774 0.408084 10.50000 0.05044 0.06555 = 0.04672 -0.01300 -0.01080 0.00582 PART 0 RESI 0 RESI 3 SOLV PART 3 31 F1 4 0.067748 0.683877 0.034165 31.00000 0.06405 0.05098 = 0.08042 -0.01563 -0.01585 -0.02066 F2 4 0.277914 0.714718 -0.003917 31.00000 0.10876 0.07526 = 0.16782 -0.07249 0.07253 -0.04052 PART 0 PART 5 41 F1' 4 0.341469 0.884228 0.036169 41.00000 0.05371 0.04911 = 0.14228 -0.01174 -0.00705 -0.01804 F2' 4 0.168518 1.008536 0.072671 41.00000 0.07848 0.05356 = 0.10466 -0.04090 -0.01734 -0.00628 PART 0 C1 1 0.114904 0.762379 0.029040 11.00000 0.06760 0.05127 = 0.06606 0.00300 -0.03381 -0.02153 PART 4 -31 AFIX 43 H1 2 0.099442 0.702200 0.019731 -31.00000 -1.20000 AFIX 0 PART 0 C2 1 0.222521 0.780165 0.019632 11.00000 0.07138 0.05428 = 0.06416 -0.02629 0.01201 -0.01885 PART 4 -31 AFIX 43 H2 2 0.281350 0.732319 0.004134 -31.00000 -1.20000 AFIX 0 PART 0 C3 1 0.244325 0.867002 0.032698 11.00000 0.04954 0.05567 = 0.09755 -0.03047 0.01592 -0.02135 PART 6 -41 AFIX 43 H3 2 0.318581 0.879674 0.026341 -41.00000 -1.20000 AFIX 0 PART 0 C4 1 0.158812 0.936380 0.055105 11.00000 0.05825 0.05821 = 0.08363 -0.03602 -0.00816 -0.00898 PART 6 -41 AFIX 43 H4 2 0.174016 0.997197 0.063770 -41.00000 -1.20000 AFIX 0 PART 0 C5 1 0.051514 0.917560 0.064915 11.00000 0.05184 0.06776 = 0.04939 -0.00587 -0.00272 0.00052 AFIX 43 H5 2 -0.007438 0.964786 0.080825 11.00000 -1.20000 AFIX 0 C6 1 0.030078 0.830341 0.051623 11.00000 0.05128 0.06187 = 0.07735 0.01113 -0.01951 -0.01928 AFIX 43 H6 2 -0.043988 0.817167 0.058144 11.00000 -1.20000 AFIX 0 RESI 0 RESI 4 SOLV PART -2 10.5 C1 1 0.620129 0.315800 0.416018 10.50000 0.12473 0.11080 = 0.08777 -0.03159 0.02590 -0.07389 AFIX 43 H1 2 0.652482 0.260471 0.396412 10.50000 -1.20000 AFIX 0 C2 1 0.686987 0.379770 0.426709 10.50000 0.10157 0.10827 = 0.09807 -0.02719 0.01207 -0.05704 AFIX 43 H2 2 0.764397 0.369769 0.413148 10.50000 -1.20000 AFIX 0 C3 1 0.640334 0.456901 0.456822 10.50000 0.10807 0.07639 = 0.05713 0.00360 -0.02341 -0.04644 AFIX 43 H3 2 0.685501 0.500462 0.464347 10.50000 -1.20000 AFIX 0 C4 1 0.527596 0.471616 0.476334 10.50000 0.10755 0.05956 = 0.04846 0.01199 -0.02790 -0.01715 AFIX 43 H4 2 0.495445 0.525487 0.497076 10.50000 -1.20000 AFIX 0 C5 1 0.462021 0.408748 0.465859 10.50000 0.09746 0.08234 = 0.07634 0.01112 -0.00951 -0.03731 AFIX 43 H5 2 0.385159 0.417304 0.480595 10.50000 -1.20000 AFIX 0 C6 1 0.508107 0.332901 0.433797 10.50000 0.11413 0.10277 = 0.09021 -0.01662 0.00604 -0.07085 AFIX 43 H6 2 0.461765 0.292509 0.424081 10.50000 -1.20000 AFIX 0 PART 0 RESI 0 RESI 5 SOLV PART 1 10.5 C1 1 0.627582 0.206718 0.433176 10.50000 0.34080 0.13791 = 0.12210 -0.02166 -0.07152 -0.15457 AFIX 43 H1 2 0.563941 0.178814 0.431258 10.50000 -1.20000 AFIX 0 C2 1 0.732275 0.141851 0.435631 10.50000 0.35974 0.13281 = 0.09915 -0.03131 -0.06405 -0.13326 AFIX 43 H2 2 0.740328 0.069780 0.435737 10.50000 -1.20000 AFIX 0 C3 1 0.824230 0.182484 0.437906 10.50000 0.32121 0.11716 = 0.04527 -0.02854 -0.01545 -0.11557 AFIX 43 H3 2 0.896251 0.138458 0.439701 10.50000 -1.20000 AFIX 0 C4 1 0.812046 0.287839 0.437587 10.50000 0.29877 0.11244 = 0.04484 -0.01846 0.02966 -0.12252 AFIX 43 H4 2 0.875961 0.315849 0.438836 10.50000 -1.20000 AFIX 0 C5 1 0.708145 0.351903 0.435475 10.50000 0.29574 0.10977 = 0.04645 -0.02903 0.01348 -0.12970 AFIX 43 H5 2 0.699944 0.423988 0.435374 10.50000 -1.20000 AFIX 0 C6 1 0.614750 0.310214 0.433481 10.50000 0.32604 0.13202 = 0.05565 -0.00921 -0.03433 -0.14484 AFIX 43 H6 2 0.542439 0.353725 0.432337 10.50000 -1.20000 AFIX 0 RESI 0 RESI 6 AN PART 1 10.5 SB1 5 0.211298 0.234497 0.483327 10.50000 0.07951 0.04591 = 0.02284 -0.00596 -0.01371 0.01148 F2 4 0.169854 0.178881 0.564783 10.50000 0.08291 0.08301 = 0.03215 0.00192 0.00075 0.01774 F3 4 0.100553 0.353147 0.485572 10.50000 0.07811 0.08736 = 0.07168 0.01898 0.00897 0.03409 F4 4 0.326307 0.120423 0.483644 10.50000 0.18748 0.08500 = 0.04591 0.00226 0.02172 0.06009 F5 4 0.243506 0.288951 0.399840 10.50000 0.12341 0.04371 = 0.02682 0.00833 -0.00179 -0.00883 F6 4 0.307987 0.303737 0.505519 10.50000 0.09560 0.14580 = 0.09486 -0.04463 -0.00212 -0.04158 F1 4 0.109235 0.175807 0.457986 10.50000 0.22279 0.19003 = 0.05625 -0.02053 -0.00701 -0.14997 PART 0 RESI 0 RESI 7 AN PART 2 10.5 SB1 5 0.694885 0.844930 0.160123 10.50000 0.04936 0.07810 = 0.08366 0.02084 -0.02872 -0.03167 F2 4 0.544686 0.900264 0.152161 10.50000 0.04971 0.15329 = 0.17776 0.04430 -0.03572 -0.01816 F3 4 0.675835 0.847462 0.241731 10.50000 0.06777 0.10320 = 0.09635 0.00505 -0.01617 0.03300 F4 4 0.716876 0.844937 0.078465 10.50000 0.10879 0.09331 = 0.09750 0.02715 -0.05237 -0.02740 F6 4 0.670087 0.707711 0.179953 10.50000 0.11973 0.10257 = 0.12186 0.04071 -0.06519 -0.06390 F5 4 0.845663 0.789135 0.168008 10.50000 0.06311 0.04844 = 0.08818 -0.02628 -0.02692 0.00005 F1 4 0.725395 0.980262 0.137483 10.50000 0.06500 0.05634 = 0.14623 0.01970 -0.04722 -0.00114 PART 0 RESI 0 PART 2 10.5 C56' 1 0.433234 0.124968 0.355446 10.50000 0.05868 0.06075 = 0.05519 -0.01617 -0.02253 0.00298 AFIX 43 H56' 2 0.364091 0.166976 0.366121 10.50000 -1.20000 AFIX 0 C55' 1 0.462060 0.111588 0.295810 10.50000 0.04527 0.02088 = 0.04583 0.00383 -0.01429 -0.00132 C57' 1 0.508426 0.075261 0.397569 10.50000 0.09299 0.06718 = 0.06615 -0.02170 -0.04271 0.01541 AFIX 43 H57' 2 0.487243 0.072806 0.439622 10.50000 -1.20000 AFIX 0 C58' 1 0.614628 0.028733 0.379485 10.50000 0.07851 0.05865 = 0.08210 -0.00338 -0.04887 0.01577 AFIX 43 H58' 2 0.669684 0.000543 0.407899 10.50000 -1.20000 AFIX 0 C59' 1 0.638584 0.024053 0.321405 10.50000 0.06961 0.07228 = 0.08039 0.00544 -0.02886 0.02104 AFIX 43 H59' 2 0.710517 -0.013395 0.310681 10.50000 -1.20000 AFIX 0 C60' 1 0.568754 0.068474 0.275367 10.50000 0.04778 0.04833 = 0.06316 0.00362 -0.01155 0.00643 AFIX 43 H60' 2 0.591657 0.069407 0.233624 10.50000 -1.20000 PART 0 AFIX 0 HKLF 4 REM cvh_257m in P-1 REM R1 = 0.0354 for 13661 Fo > 4sig(Fo) and 0.0409 for all 15285 data REM 1096 parameters refined using 1236 restraints END WGHT 0.0337 25.7846 REM Highest difference peak 2.602, deepest hole -2.103, 1-sigma level 0.149 Q1 1 0.1765 0.1636 0.3226 11.00000 0.05 2.60 Q2 1 0.0848 0.2335 0.3092 11.00000 0.05 2.36 Q3 1 0.3758 0.3700 0.2715 11.00000 0.05 2.24 Q4 1 0.5217 0.3119 0.3014 11.00000 0.05 1.75 Q5 1 0.9630 0.2116 0.3812 11.00000 0.05 1.60 Q6 1 0.4056 0.1717 0.2419 11.00000 0.05 1.55 Q7 1 0.2706 0.4606 0.2535 11.00000 0.05 1.41 Q8 1 0.1364 0.3669 0.2476 11.00000 0.05 1.39 Q9 1 0.0394 0.2097 0.2943 11.00000 0.05 1.37 Q10 1 0.4215 0.1873 0.2331 11.00000 0.05 1.36 Q11 1 0.1810 0.1182 0.2928 11.00000 0.05 1.31 Q12 1 0.2815 0.4357 0.2760 11.00000 0.05 1.18 Q13 1 0.2809 0.2802 0.4655 11.00000 0.05 1.16 Q14 1 0.1523 0.1680 0.2684 11.00000 0.05 1.11 Q15 1 0.2132 0.3908 0.2691 11.00000 0.05 1.10 Q16 1 0.6799 0.8840 0.1186 11.00000 0.05 1.10 Q17 1 0.2904 0.4063 0.2881 11.00000 0.05 1.09 Q18 1 0.2185 0.4136 0.2544 11.00000 0.05 1.05 Q19 1 0.8345 0.0640 0.3973 11.00000 0.05 1.04 Q20 1 0.2986 0.2704 0.2202 11.00000 0.05 0.97 ; _shelx_res_checksum 46689 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.31164(2) 0.40038(2) 0.25909(2) 0.02331(5) Uani 1 1 d . . . . . Bi2 Bi 0.12876(2) 0.18728(2) 0.30248(2) 0.03030(6) Uani 1 1 d . . . . . Te1 Te 0.08533(3) 0.40661(2) 0.22627(2) 0.02488(7) Uani 1 1 d . . . . . Te2 Te 0.33983(3) 0.19617(3) 0.22408(2) 0.03086(8) Uani 1 1 d . . . . . C1 C 0.3843(4) 0.5036(4) 0.1750(2) 0.0225(9) Uani 1 1 d . . . . . C2 C 0.4366(4) 0.4818(4) 0.1191(2) 0.0247(10) Uani 1 1 d . . . . . C3 C 0.4898(5) 0.5573(5) 0.0791(3) 0.0320(12) Uani 1 1 d . . . . . H3 H 0.525794 0.544082 0.041432 0.038 Uiso 1 1 calc R U . . . C4 C 0.4916(5) 0.6521(5) 0.0928(3) 0.0393(14) Uani 1 1 d . . . . . H4 H 0.529733 0.701960 0.064965 0.047 Uiso 1 1 calc R U . . . C5 C 0.4377(5) 0.6739(4) 0.1474(3) 0.0309(11) Uani 1 1 d . . . . . H5 H 0.437676 0.739128 0.156398 0.037 Uiso 1 1 calc R U . . . C6 C 0.3837(4) 0.5997(4) 0.1886(2) 0.0238(10) Uani 1 1 d . . . . . C7 C 0.4343(4) 0.3828(4) 0.1009(2) 0.0252(10) Uani 1 1 d . . . . . C8 C 0.3426(4) 0.3764(4) 0.0735(2) 0.0256(10) Uani 1 1 d . . . . . C9 C 0.3431(5) 0.2839(4) 0.0559(2) 0.0288(11) Uani 1 1 d . . . . . H9 H 0.280438 0.279273 0.037337 0.035 Uiso 1 1 calc R U . . . C10 C 0.4317(5) 0.1987(4) 0.0645(2) 0.0295(11) Uani 1 1 d . . . . . C11 C 0.5236(5) 0.2078(5) 0.0909(3) 0.0332(12) Uani 1 1 d . . . . . H11 H 0.585783 0.151002 0.096669 0.040 Uiso 1 1 calc R U . . . C12 C 0.5258(5) 0.2996(4) 0.1093(3) 0.0307(11) Uani 1 1 d . . . . . C13 C 0.4303(6) 0.1008(5) 0.0447(3) 0.0422(14) Uani 1 1 d . . . . . H13A H 0.507100 0.061945 0.039733 0.063 Uiso 1 1 calc R U . . . H13B H 0.396792 0.120010 0.005743 0.063 Uiso 1 1 calc R U . . . H13C H 0.386211 0.056599 0.075741 0.063 Uiso 1 1 calc R U . . . C14 C 0.6272(6) 0.3046(6) 0.1382(4) 0.0470(16) Uani 1 1 d . . . . . H14A H 0.679502 0.237032 0.142810 0.070 Uiso 1 1 calc R U . . . H14B H 0.603730 0.319768 0.178406 0.070 Uiso 1 1 calc R U . . . H14C H 0.664054 0.360408 0.112055 0.070 Uiso 1 1 calc R U . . . C15 C 0.2454(5) 0.4674(5) 0.0603(3) 0.0337(12) Uani 1 1 d . . . . . H15A H 0.232268 0.505283 0.092814 0.051 Uiso 1 1 calc R U . . . H15B H 0.178209 0.440776 0.058415 0.051 Uiso 1 1 calc R U . . . H15C H 0.262523 0.515224 0.021062 0.051 Uiso 1 1 calc R U . . . C16 C 0.3250(5) 0.6176(4) 0.2483(2) 0.0257(10) Uani 1 1 d . . . . . C17 C 0.2074(5) 0.6500(4) 0.2529(2) 0.0265(10) Uani 1 1 d . . . . . C18 C 0.1525(5) 0.6544(4) 0.3102(3) 0.0316(12) Uani 1 1 d . . . . . H18 H 0.073163 0.672848 0.314096 0.038 Uiso 1 1 calc R U . . . C19 C 0.2092(6) 0.6331(5) 0.3612(3) 0.0366(13) Uani 1 1 d . . . . . C20 C 0.3254(6) 0.6051(5) 0.3552(3) 0.0386(13) Uani 1 1 d . . . . . H20 H 0.365256 0.591160 0.390198 0.046 Uiso 1 1 calc R U . . . C21 C 0.3851(5) 0.5969(4) 0.2994(3) 0.0330(12) Uani 1 1 d . . . . . C22 C 0.1437(5) 0.6836(4) 0.1971(3) 0.0336(12) Uani 1 1 d . . . . . H22A H 0.063265 0.697776 0.209325 0.050 Uiso 1 1 calc R U . . . H22B H 0.160873 0.627510 0.175082 0.050 Uiso 1 1 calc R U . . . H22C H 0.165505 0.747578 0.170369 0.050 Uiso 1 1 calc R U . . . C23 C 0.1477(7) 0.6387(6) 0.4231(3) 0.0496(17) Uani 1 1 d . . . . . H23A H 0.182601 0.679787 0.442180 0.074 Uiso 1 1 calc R U . . . H23B H 0.151325 0.567443 0.449148 0.074 Uiso 1 1 calc R U . . . H23C H 0.069276 0.672490 0.417980 0.074 Uiso 1 1 calc R U . . . C24 C 0.5117(6) 0.5660(6) 0.2947(3) 0.0476(16) Uani 1 1 d . . . . . H24A H 0.537650 0.544233 0.335740 0.071 Uiso 1 1 calc R U . . . H24B H 0.544163 0.626157 0.270701 0.071 Uiso 1 1 calc R U . . . H24C H 0.535153 0.507444 0.274598 0.071 Uiso 1 1 calc R U . . . C25 C 0.0405(5) 0.1055(4) 0.2545(3) 0.0326(12) Uani 1 1 d . . . . . C26 C -0.0459(5) 0.1472(4) 0.2158(3) 0.0365(13) Uani 1 1 d . . . . . C27 C -0.0996(6) 0.0764(5) 0.2007(4) 0.056(2) Uani 1 1 d . . . . . H27 H -0.157485 0.102634 0.173936 0.067 Uiso 1 1 calc R U . . . C28 C -0.0699(7) -0.0307(6) 0.2241(5) 0.068(3) Uani 1 1 d . . . . . H28 H -0.107630 -0.077431 0.213724 0.082 Uiso 1 1 calc R U . . . C29 C 0.0149(6) -0.0698(5) 0.2627(5) 0.065(3) Uani 1 1 d . . . . . H29 H 0.033825 -0.143450 0.279429 0.078 Uiso 1 1 calc R U . . . C30 C 0.0729(5) -0.0032(5) 0.2774(4) 0.0465(17) Uani 1 1 d . . . . . C31 C -0.0758(4) 0.2602(4) 0.1845(3) 0.0295(11) Uani 1 1 d . . . . . C32 C -0.1552(5) 0.3319(4) 0.2103(3) 0.0308(11) Uani 1 1 d . . . . . C33 C -0.1814(5) 0.4353(5) 0.1770(3) 0.0337(12) Uani 1 1 d . . . . . H33 H -0.234704 0.484372 0.194800 0.040 Uiso 1 1 calc R U . . . C34 C -0.1319(6) 0.4691(5) 0.1184(3) 0.0394(14) Uani 1 1 d . . . . . C35 C -0.0560(6) 0.3969(5) 0.0927(3) 0.0411(14) Uani 1 1 d . . . . . H35 H -0.023110 0.419005 0.052358 0.049 Uiso 1 1 calc R U . . . C36 C -0.0261(5) 0.2928(5) 0.1241(3) 0.0363(13) Uani 1 1 d . . . . . C37 C -0.2106(6) 0.2986(5) 0.2735(3) 0.0417(14) Uani 1 1 d . . . . . H37A H -0.265214 0.358248 0.283551 0.063 Uiso 1 1 calc R U . . . H37B H -0.153959 0.274689 0.303008 0.063 Uiso 1 1 calc R U . . . H37C H -0.248913 0.240996 0.275191 0.063 Uiso 1 1 calc R U . . . C38 C -0.1595(8) 0.5826(6) 0.0834(3) 0.0549(19) Uani 1 1 d . . . . . H38A H -0.119711 0.624989 0.098656 0.082 Uiso 1 1 calc R U . . . H38B H -0.240321 0.608661 0.088851 0.082 Uiso 1 1 calc R U . . . H38C H -0.136440 0.587601 0.039856 0.082 Uiso 1 1 calc R U . . . C39 C 0.0581(6) 0.2175(7) 0.0941(4) 0.0535(18) Uani 1 1 d . . . . . H39A H 0.021484 0.164348 0.087019 0.080 Uiso 1 1 calc R U . . . H39B H 0.118461 0.182951 0.120668 0.080 Uiso 1 1 calc R U . . . H39C H 0.089337 0.256194 0.054913 0.080 Uiso 1 1 calc R U . . . C40 C 0.1780(7) -0.0500(5) 0.3105(4) 0.0512(18) Uani 1 1 d . . . . . C41 C 0.2807(6) -0.0794(5) 0.2730(4) 0.0473(17) Uani 1 1 d . . . . . C42 C 0.3760(7) -0.1270(6) 0.3026(5) 0.064(2) Uani 1 1 d . . . . . H42 H 0.444037 -0.145694 0.279001 0.077 Uiso 1 1 calc R U . . . C43 C 0.3757(10) -0.1483(8) 0.3648(5) 0.081(3) Uani 1 1 d . . . . . C44 C 0.2784(10) -0.1190(7) 0.3999(5) 0.081(3) Uani 1 1 d . . . . . H44 H 0.279654 -0.131285 0.442857 0.097 Uiso 1 1 calc R U . . . C45 C 0.1760(9) -0.0704(7) 0.3726(5) 0.073(3) Uani 1 1 d . . . . . C46 C 0.2818(7) -0.0620(6) 0.2061(4) 0.060(2) Uani 1 1 d . . . . . H46A H 0.245085 -0.113280 0.196990 0.091 Uiso 1 1 calc R U . . . H46B H 0.359337 -0.070422 0.187904 0.091 Uiso 1 1 calc R U . . . H46C H 0.241734 0.009319 0.189183 0.091 Uiso 1 1 calc R U . . . C47 C 0.4823(13) -0.2068(10) 0.3954(8) 0.142(7) Uani 1 1 d . . . . . H47A H 0.478855 -0.191356 0.435480 0.213 Uiso 1 1 calc R U . . . H47B H 0.547448 -0.183850 0.369797 0.213 Uiso 1 1 calc R U . . . H47C H 0.488885 -0.282623 0.400621 0.213 Uiso 1 1 calc R U . . . C48 C 0.0704(11) -0.0424(9) 0.4109(5) 0.095(4) Uani 1 1 d . . . . . H48A H 0.088448 -0.032024 0.449158 0.143 Uiso 1 1 calc R U . . . H48B H 0.028103 -0.099335 0.419905 0.143 Uiso 1 1 calc R U . . . H48C H 0.025210 0.022668 0.388669 0.143 Uiso 1 1 calc R U . . . C49 C -0.0135(4) 0.4842(4) 0.2912(3) 0.0277(11) Uani 1 1 d . . . . . C50 C -0.0979(5) 0.5679(5) 0.2690(3) 0.0342(12) Uani 1 1 d . . . . . H50 H -0.109523 0.587782 0.226767 0.041 Uiso 1 1 calc R U . . . C51 C -0.1655(6) 0.6223(5) 0.3097(3) 0.0411(14) Uani 1 1 d . . . . . H51 H -0.223930 0.679231 0.295140 0.049 Uiso 1 1 calc R U . . . C52 C -0.1480(6) 0.5939(5) 0.3709(3) 0.0432(15) Uani 1 1 d . . . . . H52 H -0.193597 0.631860 0.398151 0.052 Uiso 1 1 calc R U . . . C53 C -0.0639(6) 0.5099(5) 0.3927(3) 0.0426(14) Uani 1 1 d . . . . . H53 H -0.052681 0.489773 0.434961 0.051 Uiso 1 1 calc R U . . . C54 C 0.0041(5) 0.4552(5) 0.3525(3) 0.0338(12) Uani 1 1 d . . . . . H54 H 0.062396 0.398217 0.367233 0.041 Uiso 1 1 calc R U . . . C55 C 0.448(2) 0.119(3) 0.2835(12) 0.037(4) Uani 0.5 1 d . U P A 1 C56 C 0.4257(18) 0.0924(14) 0.3473(10) 0.043(3) Uani 0.5 1 d . U P A 1 H56 H 0.352971 0.115399 0.365114 0.052 Uiso 0.5 1 calc R U P A 1 C57 C 0.5087(15) 0.0330(14) 0.3849(8) 0.051(3) Uani 0.5 1 d . U P A 1 H57 H 0.493121 0.020264 0.428010 0.062 Uiso 0.5 1 calc R U P A 1 C58 C 0.6140(16) -0.0078(15) 0.3604(9) 0.053(4) Uani 0.5 1 d . U P A 1 H58 H 0.669079 -0.049219 0.386706 0.064 Uiso 0.5 1 calc R U P A 1 C59 C 0.6386(18) 0.0116(17) 0.2979(9) 0.051(4) Uani 0.5 1 d . U P A 1 H59 H 0.711392 -0.013178 0.280720 0.061 Uiso 0.5 1 calc R U P A 1 C60 C 0.553(2) 0.069(2) 0.2599(11) 0.043(4) Uani 0.5 1 d . U P A 1 H60 H 0.565857 0.074950 0.217104 0.052 Uiso 0.5 1 calc R U P A 1 Sb1_1 Sb 0.6975(2) 0.83824(17) 0.15187(15) 0.0357(4) Uani 0.5 1 d D . P B 1 F1_1 F 0.8468(8) 0.7902(17) 0.1708(11) 0.037(4) Uani 0.5 1 d D . P B 1 F2_1 F 0.6784(11) 0.6976(7) 0.1736(9) 0.043(3) Uani 0.5 1 d D . P B 1 F3_1 F 0.7414(16) 0.8309(16) 0.0714(5) 0.046(3) Uani 0.5 1 d D . P B 1 F4_1 F 0.6501(19) 0.842(2) 0.2325(6) 0.075(5) Uani 0.5 1 d D . P B 1 F5_1 F 0.716(2) 0.9777(10) 0.1368(14) 0.063(5) Uani 0.5 1 d D . P B 1 F6_1 F 0.5486(8) 0.8823(10) 0.1332(10) 0.067(4) Uani 0.5 1 d D . P B 1 Sb1_2 Sb 0.1770(2) 0.2322(3) 0.49056(15) 0.0484(6) Uani 0.5 1 d D . P C 2 F1_2 F 0.1237(14) 0.1862(15) 0.5715(6) 0.076(5) Uani 0.5 1 d D . P C 2 F2_2 F 0.130(2) 0.3712(10) 0.4922(11) 0.105(7) Uani 0.5 1 d D . P C 2 F3_2 F 0.0403(10) 0.2332(11) 0.4657(7) 0.092(5) Uani 0.5 1 d D . P C 2 F4_2 F 0.3154(12) 0.2276(15) 0.5128(8) 0.120(6) Uani 0.5 1 d D . P C 2 F5_2 F 0.2264(15) 0.0945(7) 0.4825(6) 0.096(4) Uani 0.5 1 d D . P C 2 F6_2 F 0.2306(17) 0.277(2) 0.4081(6) 0.056(4) Uani 0.5 1 d D . P C 2 F1_3 F 0.0677(12) 0.6839(10) 0.0342(7) 0.063(4) Uani 0.344(12) 1 d . U P D 3 F2_3 F 0.2779(17) 0.7147(14) -0.0039(11) 0.114(9) Uani 0.344(12) 1 d . U P D 3 F1'_3 F 0.341(2) 0.8842(19) 0.0362(16) 0.083(9) Uani 0.198(11) 1 d . U P E 5 F2'_3 F 0.169(2) 1.0085(19) 0.0727(14) 0.075(8) Uani 0.198(11) 1 d . U P E 5 C1_3 C 0.1149(6) 0.7624(6) 0.0290(4) 0.0605(18) Uani 1 1 d D U . . . H1_3 H 0.099442 0.702200 0.019731 0.073 Uiso 0.656(12) 1 calc R U P D 4 C2_3 C 0.2225(7) 0.7802(6) 0.0196(4) 0.062(2) Uani 1 1 d D U . . . H2_3 H 0.281350 0.732319 0.004134 0.074 Uiso 0.656(12) 1 calc R U P D 4 C3_3 C 0.2443(6) 0.8670(6) 0.0327(4) 0.066(2) Uani 1 1 d D U . . . H3_3 H 0.318581 0.879674 0.026341 0.079 Uiso 0.802(11) 1 calc R U P E 6 C4_3 C 0.1588(6) 0.9364(6) 0.0551(4) 0.063(2) Uani 1 1 d D U . . . H4_3 H 0.174016 0.997197 0.063770 0.076 Uiso 0.802(11) 1 calc R U P E 6 C5_3 C 0.0515(6) 0.9176(6) 0.0649(4) 0.0600(18) Uani 1 1 d D U . . . H5_3 H -0.007438 0.964786 0.080825 0.072 Uiso 1 1 calc R U . . . C6_3 C 0.0301(6) 0.8303(6) 0.0516(4) 0.066(2) Uani 1 1 d D U . . . H6_3 H -0.043988 0.817167 0.058144 0.079 Uiso 1 1 calc R U . . . C1_4 C 0.6201(17) 0.3158(18) 0.4160(13) 0.102(8) Uani 0.5 1 d D U P F -2 H1_4 H 0.652482 0.260471 0.396412 0.122 Uiso 0.5 1 calc R U P F -2 C2_4 C 0.6870(14) 0.3798(17) 0.4267(11) 0.098(7) Uani 0.5 1 d D U P F -2 H2_4 H 0.764397 0.369769 0.413148 0.118 Uiso 0.5 1 calc R U P F -2 C3_4 C 0.6403(14) 0.4569(13) 0.4568(8) 0.078(4) Uani 0.5 1 d D U P F -2 H3_4 H 0.685501 0.500462 0.464347 0.094 Uiso 0.5 1 calc R U P F -2 C4_4 C 0.5276(15) 0.4716(12) 0.4763(7) 0.074(4) Uani 0.5 1 d D U P F -2 H4_4 H 0.495445 0.525487 0.497076 0.089 Uiso 0.5 1 calc R U P F -2 C5_4 C 0.4620(13) 0.4087(15) 0.4659(9) 0.088(5) Uani 0.5 1 d D U P F -2 H5_4 H 0.385159 0.417304 0.480595 0.105 Uiso 0.5 1 calc R U P F -2 C6_4 C 0.5081(16) 0.3329(16) 0.4338(10) 0.097(6) Uani 0.5 1 d D U P F -2 H6_4 H 0.461765 0.292509 0.424081 0.117 Uiso 0.5 1 calc R U P F -2 C1_5 C 0.628(2) 0.207(2) 0.4332(11) 0.180(12) Uani 0.5 1 d D U P G 1 H1_5 H 0.563941 0.178814 0.431258 0.216 Uiso 0.5 1 calc R U P G 1 C2_5 C 0.732(3) 0.1419(16) 0.4356(9) 0.178(11) Uani 0.5 1 d D U P G 1 H2_5 H 0.740328 0.069780 0.435737 0.214 Uiso 0.5 1 calc R U P G 1 C3_5 C 0.824(2) 0.1825(17) 0.4379(9) 0.148(9) Uani 0.5 1 d D U P G 1 H3_5 H 0.896251 0.138458 0.439701 0.177 Uiso 0.5 1 calc R U P G 1 C4_5 C 0.812(2) 0.2878(18) 0.4376(10) 0.143(10) Uani 0.5 1 d D U P G 1 H4_5 H 0.875961 0.315849 0.438836 0.172 Uiso 0.5 1 calc R U P G 1 C5_5 C 0.708(2) 0.3519(17) 0.4355(13) 0.137(10) Uani 0.5 1 d D U P G 1 H5_5 H 0.699944 0.423988 0.435374 0.164 Uiso 0.5 1 calc R U P G 1 C6_5 C 0.615(2) 0.310(2) 0.4335(15) 0.156(11) Uani 0.5 1 d D U P G 1 H6_5 H 0.542439 0.353725 0.432337 0.187 Uiso 0.5 1 calc R U P G 1 Sb1_6 Sb 0.2113(2) 0.2345(3) 0.48333(13) 0.0527(7) Uani 0.5 1 d D . P H 1 F2_6 F 0.1699(13) 0.1789(17) 0.5648(5) 0.075(5) Uani 0.5 1 d D . P H 1 F3_6 F 0.1006(14) 0.3531(12) 0.4856(11) 0.096(6) Uani 0.5 1 d D . P H 1 F4_6 F 0.3263(16) 0.1204(11) 0.4836(5) 0.127(6) Uani 0.5 1 d D . P H 1 F5_6 F 0.244(3) 0.289(2) 0.3998(6) 0.070(6) Uani 0.5 1 d D . P H 1 F6_6 F 0.3080(12) 0.3037(14) 0.5055(7) 0.107(4) Uani 0.5 1 d D . P H 1 F1_6 F 0.1092(19) 0.1758(18) 0.4580(7) 0.141(7) Uani 0.5 1 d D . P H 1 Sb1_7 Sb 0.6949(3) 0.8449(3) 0.1601(2) 0.0727(10) Uani 0.5 1 d D . P I 2 F2_7 F 0.5447(12) 0.900(2) 0.1522(15) 0.141(11) Uani 0.5 1 d D . P I 2 F3_7 F 0.676(2) 0.847(3) 0.2417(7) 0.102(8) Uani 0.5 1 d D . P I 2 F4_7 F 0.717(2) 0.845(2) 0.0785(7) 0.104(7) Uani 0.5 1 d D . P I 2 F6_7 F 0.670(2) 0.7077(12) 0.1800(14) 0.115(8) Uani 0.5 1 d D . P I 2 F5_7 F 0.8457(12) 0.789(2) 0.1680(16) 0.064(6) Uani 0.5 1 d D . P I 2 F1_7 F 0.725(3) 0.9803(12) 0.1375(17) 0.095(7) Uani 0.5 1 d D . P I 2 C56' C 0.433(2) 0.1250(18) 0.3554(11) 0.058(5) Uani 0.5 1 d . U P A 2 H56' H 0.364091 0.166976 0.366121 0.070 Uiso 0.5 1 calc R U P A 2 C55' C 0.462(3) 0.112(3) 0.2958(12) 0.039(4) Uani 0.5 1 d . U P A 2 C57' C 0.508(2) 0.0753(17) 0.3976(10) 0.076(5) Uani 0.5 1 d . U P A 2 H57' H 0.487243 0.072806 0.439622 0.091 Uiso 0.5 1 calc R U P A 2 C58' C 0.615(2) 0.0287(17) 0.3795(11) 0.076(5) Uani 0.5 1 d . U P A 2 H58' H 0.669684 0.000543 0.407899 0.091 Uiso 0.5 1 calc R U P A 2 C59' C 0.639(2) 0.024(2) 0.3214(14) 0.082(6) Uani 0.5 1 d . U P A 2 H59' H 0.710517 -0.013395 0.310681 0.098 Uiso 0.5 1 calc R U P A 2 C60' C 0.569(2) 0.068(3) 0.2754(12) 0.058(6) Uani 0.5 1 d . U P A 2 H60' H 0.591657 0.069407 0.233624 0.070 Uiso 0.5 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 0.03177(10) 0.02096(9) 0.02076(9) -0.00327(7) -0.00472(7) -0.01302(7) Bi2 0.04098(12) 0.02433(10) 0.03035(11) -0.00612(8) -0.00052(8) -0.01835(8) Te1 0.02962(16) 0.02280(15) 0.02714(16) -0.00852(12) -0.00329(12) -0.01176(12) Te2 0.04085(19) 0.02328(16) 0.03290(18) -0.00997(13) -0.00087(14) -0.01306(14) C1 0.025(2) 0.021(2) 0.022(2) -0.0020(18) -0.0029(18) -0.0092(18) C2 0.026(2) 0.027(3) 0.025(2) -0.009(2) -0.0028(19) -0.011(2) C3 0.036(3) 0.038(3) 0.028(3) -0.012(2) 0.006(2) -0.020(2) C4 0.046(3) 0.042(3) 0.035(3) -0.006(3) 0.005(3) -0.030(3) C5 0.039(3) 0.028(3) 0.031(3) -0.007(2) -0.002(2) -0.018(2) C6 0.030(2) 0.020(2) 0.025(2) -0.0048(19) -0.0025(19) -0.0119(19) C7 0.030(3) 0.028(3) 0.022(2) -0.010(2) 0.0004(19) -0.013(2) C8 0.030(3) 0.030(3) 0.021(2) -0.009(2) 0.0001(19) -0.014(2) C9 0.034(3) 0.034(3) 0.024(2) -0.010(2) -0.005(2) -0.014(2) C10 0.042(3) 0.028(3) 0.023(2) -0.010(2) 0.000(2) -0.015(2) C11 0.031(3) 0.032(3) 0.039(3) -0.013(2) -0.004(2) -0.005(2) C12 0.030(3) 0.033(3) 0.034(3) -0.013(2) -0.006(2) -0.010(2) C13 0.060(4) 0.035(3) 0.040(3) -0.019(3) -0.008(3) -0.013(3) C14 0.037(3) 0.048(4) 0.064(4) -0.018(3) -0.018(3) -0.011(3) C15 0.031(3) 0.037(3) 0.037(3) -0.012(2) -0.008(2) -0.007(2) C16 0.039(3) 0.019(2) 0.023(2) -0.0048(18) 0.002(2) -0.014(2) C17 0.034(3) 0.017(2) 0.031(3) -0.0055(19) -0.001(2) -0.013(2) C18 0.040(3) 0.018(2) 0.038(3) -0.008(2) 0.002(2) -0.012(2) C19 0.053(4) 0.034(3) 0.031(3) -0.015(2) 0.006(3) -0.022(3) C20 0.049(4) 0.045(3) 0.029(3) -0.011(3) -0.003(2) -0.022(3) C21 0.038(3) 0.028(3) 0.038(3) -0.008(2) -0.006(2) -0.016(2) C22 0.039(3) 0.028(3) 0.037(3) -0.005(2) -0.006(2) -0.015(2) C23 0.063(4) 0.062(4) 0.031(3) -0.020(3) 0.012(3) -0.029(4) C24 0.039(3) 0.067(5) 0.041(4) -0.014(3) -0.006(3) -0.015(3) C25 0.034(3) 0.022(3) 0.048(3) -0.014(2) -0.003(2) -0.013(2) C26 0.029(3) 0.025(3) 0.061(4) -0.017(3) -0.004(3) -0.009(2) C27 0.040(4) 0.034(3) 0.105(6) -0.025(4) -0.028(4) -0.010(3) C28 0.055(4) 0.033(4) 0.134(8) -0.035(5) -0.029(5) -0.011(3) C29 0.050(4) 0.021(3) 0.129(8) -0.014(4) -0.033(5) -0.007(3) C30 0.035(3) 0.029(3) 0.081(5) -0.011(3) -0.012(3) -0.016(3) C31 0.026(2) 0.030(3) 0.041(3) -0.016(2) -0.005(2) -0.012(2) C32 0.030(3) 0.028(3) 0.039(3) -0.011(2) -0.007(2) -0.010(2) C33 0.035(3) 0.030(3) 0.043(3) -0.014(2) -0.014(2) -0.007(2) C34 0.051(4) 0.040(3) 0.036(3) -0.005(3) -0.022(3) -0.020(3) C35 0.049(4) 0.047(4) 0.036(3) -0.013(3) -0.007(3) -0.022(3) C36 0.031(3) 0.043(3) 0.044(3) -0.019(3) -0.007(2) -0.014(2) C37 0.046(4) 0.034(3) 0.043(4) -0.011(3) 0.001(3) -0.006(3) C38 0.080(5) 0.044(4) 0.045(4) 0.002(3) -0.026(4) -0.022(4) C39 0.044(4) 0.066(5) 0.061(5) -0.032(4) 0.002(3) -0.017(3) C40 0.061(4) 0.025(3) 0.071(5) 0.002(3) -0.018(4) -0.024(3) C41 0.041(3) 0.020(3) 0.083(5) -0.004(3) -0.017(3) -0.014(2) C42 0.053(4) 0.034(4) 0.103(7) 0.002(4) -0.024(4) -0.015(3) C43 0.087(7) 0.059(5) 0.093(7) 0.024(5) -0.046(6) -0.034(5) C44 0.105(8) 0.049(5) 0.083(7) 0.027(5) -0.036(6) -0.039(5) C45 0.091(7) 0.049(5) 0.079(6) 0.008(4) -0.008(5) -0.042(5) C46 0.065(5) 0.039(4) 0.084(6) -0.026(4) -0.005(4) -0.012(3) C47 0.128(12) 0.086(9) 0.192(16) 0.050(10) -0.104(12) -0.023(8) C48 0.124(10) 0.076(7) 0.091(8) -0.017(6) 0.030(7) -0.058(7) C49 0.030(3) 0.026(3) 0.033(3) -0.012(2) 0.000(2) -0.013(2) C50 0.037(3) 0.033(3) 0.037(3) -0.012(2) -0.011(2) -0.007(2) C51 0.042(3) 0.038(3) 0.048(4) -0.018(3) -0.010(3) -0.002(3) C52 0.054(4) 0.040(3) 0.041(3) -0.022(3) 0.008(3) -0.014(3) C53 0.058(4) 0.041(3) 0.029(3) -0.009(3) 0.005(3) -0.016(3) C54 0.040(3) 0.030(3) 0.031(3) -0.006(2) 0.003(2) -0.009(2) C55 0.032(7) 0.024(8) 0.047(8) 0.005(8) -0.024(6) 0.007(5) C56 0.047(6) 0.040(9) 0.047(7) -0.012(6) -0.023(5) -0.004(6) C57 0.066(7) 0.048(8) 0.040(7) -0.011(6) -0.027(5) 0.002(6) C58 0.061(7) 0.047(9) 0.047(8) -0.009(6) -0.027(6) 0.008(6) C59 0.046(7) 0.043(8) 0.051(8) 0.000(7) -0.014(6) 0.007(6) C60 0.048(8) 0.027(7) 0.051(9) -0.003(7) -0.018(6) 0.003(6) Sb1_1 0.0273(8) 0.0192(6) 0.0588(9) -0.0076(6) -0.0048(6) -0.0019(5) F1_1 0.029(5) 0.029(9) 0.051(8) 0.005(7) -0.010(5) -0.014(5) F2_1 0.028(5) 0.022(4) 0.077(8) -0.005(5) 0.009(5) -0.014(3) F3_1 0.051(6) 0.044(6) 0.048(5) -0.002(4) -0.017(4) -0.023(5) F4_1 0.074(12) 0.069(9) 0.073(7) -0.033(8) 0.021(7) 0.008(9) F5_1 0.054(9) 0.024(5) 0.116(14) -0.023(7) -0.007(9) -0.009(6) F6_1 0.027(4) 0.030(4) 0.131(12) 0.012(6) -0.017(5) -0.008(3) Sb1_2 0.0667(14) 0.0374(7) 0.0440(11) -0.0062(6) -0.0133(9) -0.0150(10) F1_2 0.104(13) 0.062(8) 0.049(6) 0.009(5) -0.002(6) -0.021(9) F2_2 0.223(19) 0.033(5) 0.059(8) -0.017(5) 0.022(11) -0.036(7) F3_2 0.071(6) 0.093(9) 0.094(10) 0.038(7) -0.031(7) -0.038(6) F4_2 0.104(9) 0.147(13) 0.108(10) 0.047(10) -0.062(8) -0.079(10) F5_2 0.144(12) 0.035(5) 0.094(9) -0.009(5) -0.021(9) 0.010(6) F6_2 0.050(6) 0.066(12) 0.047(6) -0.013(6) -0.011(5) 0.006(6) F1_3 0.064(8) 0.051(6) 0.080(10) -0.016(6) -0.016(7) -0.021(5) F2_3 0.109(12) 0.075(10) 0.168(19) -0.072(12) 0.073(13) -0.041(9) F1'_3 0.054(8) 0.049(13) 0.14(3) -0.012(14) -0.007(11) -0.018(8) F2'_3 0.078(15) 0.054(12) 0.10(2) -0.041(12) -0.017(14) -0.006(10) C1_3 0.068(4) 0.051(4) 0.066(5) 0.003(3) -0.034(4) -0.022(3) C2_3 0.071(4) 0.054(4) 0.064(5) -0.026(4) 0.012(4) -0.019(4) C3_3 0.050(4) 0.056(4) 0.098(6) -0.030(4) 0.016(4) -0.021(3) C4_3 0.058(4) 0.058(4) 0.084(6) -0.036(4) -0.008(4) -0.009(3) C5_3 0.052(4) 0.068(5) 0.049(4) -0.006(4) -0.003(3) 0.001(3) C6_3 0.051(4) 0.062(4) 0.077(6) 0.011(4) -0.020(4) -0.019(3) C1_4 0.125(13) 0.111(15) 0.088(19) -0.032(13) 0.026(12) -0.074(11) C2_4 0.102(13) 0.108(14) 0.098(18) -0.027(12) 0.012(12) -0.057(11) C3_4 0.108(10) 0.076(10) 0.057(10) 0.004(7) -0.023(8) -0.046(9) C4_4 0.108(10) 0.060(9) 0.048(9) 0.012(7) -0.028(8) -0.017(8) C5_4 0.097(12) 0.082(11) 0.076(12) 0.011(8) -0.010(9) -0.037(9) C6_4 0.114(12) 0.103(13) 0.090(14) -0.017(10) 0.006(11) -0.071(11) C1_5 0.34(3) 0.138(18) 0.122(18) -0.022(16) -0.07(2) -0.155(19) C2_5 0.36(3) 0.133(18) 0.099(16) -0.031(16) -0.06(2) -0.133(17) C3_5 0.32(3) 0.117(14) 0.045(10) -0.029(11) -0.015(15) -0.116(16) C4_5 0.30(3) 0.112(15) 0.045(10) -0.018(12) 0.030(17) -0.123(17) C5_5 0.30(3) 0.110(16) 0.046(11) -0.029(13) 0.013(18) -0.130(15) C6_5 0.33(3) 0.132(17) 0.056(14) -0.009(13) -0.034(18) -0.145(17) Sb1_6 0.0795(17) 0.0459(10) 0.0228(6) -0.0060(6) -0.0137(10) 0.0115(11) F2_6 0.083(10) 0.083(8) 0.032(5) 0.002(5) 0.001(5) 0.018(8) F3_6 0.078(8) 0.087(10) 0.072(10) 0.019(8) 0.009(7) 0.034(8) F4_6 0.187(14) 0.085(8) 0.046(6) 0.002(6) 0.022(8) 0.060(9) F5_6 0.123(15) 0.044(7) 0.027(5) 0.008(5) -0.002(6) -0.009(8) F6_6 0.096(9) 0.146(13) 0.095(10) -0.045(10) -0.002(7) -0.042(9) F1_6 0.223(17) 0.190(18) 0.056(7) -0.021(11) -0.007(12) -0.150(14) Sb1_7 0.0494(15) 0.0781(18) 0.0837(18) 0.0208(12) -0.0287(12) -0.0317(12) F2_7 0.050(7) 0.153(19) 0.18(2) 0.044(16) -0.036(9) -0.018(8) F3_7 0.068(11) 0.103(16) 0.096(8) 0.005(8) -0.016(7) 0.033(10) F4_7 0.109(17) 0.093(14) 0.098(8) 0.027(9) -0.052(9) -0.027(11) F6_7 0.120(16) 0.103(10) 0.122(16) 0.041(11) -0.065(13) -0.064(11) F5_7 0.063(8) 0.048(13) 0.088(15) -0.026(11) -0.027(8) 0.000(8) F1_7 0.065(12) 0.056(8) 0.146(18) 0.020(9) -0.047(12) -0.001(8) C56' 0.059(8) 0.061(12) 0.055(8) -0.016(8) -0.023(6) 0.003(8) C55' 0.045(9) 0.021(9) 0.046(9) 0.004(8) -0.014(7) -0.001(7) C57' 0.093(9) 0.067(11) 0.066(9) -0.022(8) -0.043(7) 0.015(9) C58' 0.079(9) 0.059(11) 0.082(10) -0.003(9) -0.049(8) 0.016(8) C59' 0.070(9) 0.072(12) 0.080(11) 0.005(10) -0.029(9) 0.021(9) C60' 0.048(9) 0.048(9) 0.063(10) 0.004(10) -0.012(7) 0.006(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' F F 0.0727 0.0534 '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 C1 Bi1 Te1 102.41(12) . . ? C1 Bi1 Te2 102.94(13) . . ? Te1 Bi1 Te2 77.693(11) . . ? C25 Bi2 Te2 101.36(15) . . ? C25 Bi2 Te1 101.44(15) . . ? Te2 Bi2 Te1 78.126(11) . . ? C49 Te1 Bi1 99.93(14) . . ? C49 Te1 Bi2 99.96(15) . . ? Bi1 Te1 Bi2 81.279(11) . . ? C55 Te2 Bi2 100.4(10) . . ? C55' Te2 Bi2 99.0(8) . . ? C55 Te2 Bi1 95.0(14) . . ? C55' Te2 Bi1 92.6(11) . . ? Bi2 Te2 Bi1 81.405(11) . . ? C6 C1 C2 120.9(4) . . ? C6 C1 Bi1 107.4(3) . . ? C2 C1 Bi1 131.2(4) . . ? C3 C2 C1 117.8(5) . . ? C3 C2 C7 119.2(5) . . ? C1 C2 C7 122.9(4) . . ? C2 C3 C4 121.7(5) . . ? C5 C4 C3 120.1(5) . . ? C4 C5 C6 119.7(5) . . ? C5 C6 C1 119.8(5) . . ? C5 C6 C16 122.5(4) . . ? C1 C6 C16 117.7(4) . . ? C8 C7 C12 120.5(5) . . ? C8 C7 C2 119.6(5) . . ? C12 C7 C2 119.8(5) . . ? C7 C8 C9 118.7(5) . . ? C7 C8 C15 121.9(5) . . ? C9 C8 C15 119.4(5) . . ? C10 C9 C8 122.4(5) . . ? C9 C10 C11 117.9(5) . . ? C9 C10 C13 121.3(5) . . ? C11 C10 C13 120.8(6) . . ? C10 C11 C12 121.2(5) . . ? C7 C12 C11 119.4(5) . . ? C7 C12 C14 121.8(5) . . ? C11 C12 C14 118.9(5) . . ? C21 C16 C17 120.8(5) . . ? C21 C16 C6 120.4(5) . . ? C17 C16 C6 118.8(5) . . ? C18 C17 C16 118.2(5) . . ? C18 C17 C22 120.8(5) . . ? C16 C17 C22 121.0(5) . . ? C19 C18 C17 122.2(6) . . ? C18 C19 C20 118.6(5) . . ? C18 C19 C23 121.2(6) . . ? C20 C19 C23 120.2(6) . . ? C19 C20 C21 122.0(6) . . ? C20 C21 C16 118.1(6) . . ? C20 C21 C24 120.5(6) . . ? C16 C21 C24 121.4(5) . . ? C26 C25 C30 121.5(5) . . ? C26 C25 Bi2 129.7(4) . . ? C30 C25 Bi2 108.1(4) . . ? C25 C26 C27 117.7(6) . . ? C25 C26 C31 124.1(5) . . ? C27 C26 C31 117.8(6) . . ? C28 C27 C26 121.2(7) . . ? C27 C28 C29 119.9(6) . . ? C28 C29 C30 121.0(6) . . ? C29 C30 C25 118.6(6) . . ? C29 C30 C40 119.2(6) . . ? C25 C30 C40 121.7(5) . . ? C32 C31 C36 119.9(5) . . ? C32 C31 C26 122.6(5) . . ? C36 C31 C26 117.4(5) . . ? C33 C32 C31 119.0(6) . . ? C33 C32 C37 120.3(5) . . ? C31 C32 C37 120.8(5) . . ? C32 C33 C34 121.9(6) . . ? C35 C34 C33 118.5(6) . . ? C35 C34 C38 120.3(6) . . ? C33 C34 C38 121.2(6) . . ? C34 C35 C36 121.9(6) . . ? C35 C36 C31 118.7(6) . . ? C35 C36 C39 119.7(6) . . ? C31 C36 C39 121.6(6) . . ? C45 C40 C41 121.3(8) . . ? C45 C40 C30 122.1(8) . . ? C41 C40 C30 116.5(7) . . ? C42 C41 C40 117.5(8) . . ? C42 C41 C46 121.1(8) . . ? C40 C41 C46 121.4(6) . . ? C43 C42 C41 122.1(10) . . ? C42 C43 C44 120.0(9) . . ? C42 C43 C47 119.9(13) . . ? C44 C43 C47 120.1(12) . . ? C43 C44 C45 121.1(10) . . ? C40 C45 C44 118.0(10) . . ? C40 C45 C48 121.1(10) . . ? C44 C45 C48 120.9(10) . . ? C54 C49 C50 120.8(5) . . ? C54 C49 Te1 122.8(4) . . ? C50 C49 Te1 116.4(4) . . ? C49 C50 C51 119.0(6) . . ? C52 C51 C50 120.4(6) . . ? C51 C52 C53 120.2(6) . . ? C52 C53 C54 119.9(6) . . ? C49 C54 C53 119.7(6) . . ? C56 C55 C60 116.1(18) . . ? C56 C55 Te2 126.4(19) . . ? C60 C55 Te2 116.5(17) . . ? C57 C56 C55 121.1(19) . . ? C58 C57 C56 121.0(17) . . ? C59 C58 C57 120.2(16) . . ? C58 C59 C60 118.4(18) . . ? C55 C60 C59 122.3(19) . . ? F4_1 Sb1_1 F3_1 177.9(10) . . ? F4_1 Sb1_1 F6_1 89.0(9) . . ? F3_1 Sb1_1 F6_1 89.9(8) . . ? F4_1 Sb1_1 F5_1 88.6(12) . . ? F3_1 Sb1_1 F5_1 93.1(10) . . ? F6_1 Sb1_1 F5_1 91.2(9) . . ? F4_1 Sb1_1 F1_1 91.2(11) . . ? F3_1 Sb1_1 F1_1 89.9(11) . . ? F6_1 Sb1_1 F1_1 178.5(9) . . ? F5_1 Sb1_1 F1_1 90.3(11) . . ? F4_1 Sb1_1 F2_1 87.0(9) . . ? F3_1 Sb1_1 F2_1 91.2(8) . . ? F6_1 Sb1_1 F2_1 89.9(6) . . ? F5_1 Sb1_1 F2_1 175.5(11) . . ? F1_1 Sb1_1 F2_1 88.6(8) . . ? F4_2 Sb1_2 F2_2 92.7(10) . . ? F4_2 Sb1_2 F3_2 177.4(10) . . ? F2_2 Sb1_2 F3_2 89.3(9) . . ? F4_2 Sb1_2 F1_2 91.4(8) . . ? F2_2 Sb1_2 F1_2 92.6(10) . . ? F3_2 Sb1_2 F1_2 90.1(8) . . ? F4_2 Sb1_2 F5_2 88.2(9) . . ? F2_2 Sb1_2 F5_2 175.7(9) . . ? F3_2 Sb1_2 F5_2 89.7(7) . . ? F1_2 Sb1_2 F5_2 91.6(8) . . ? F4_2 Sb1_2 F6_2 89.1(9) . . ? F2_2 Sb1_2 F6_2 88.3(12) . . ? F3_2 Sb1_2 F6_2 89.3(8) . . ? F1_2 Sb1_2 F6_2 179.0(12) . . ? F5_2 Sb1_2 F6_2 87.5(10) . . ? F1_3 C1_3 C6_3 101.3(9) . . ? F1_3 C1_3 C2_3 136.4(10) . . ? C6_3 C1_3 C2_3 120.6(6) . . ? F2_3 C2_3 C3_3 133.0(12) . . ? F2_3 C2_3 C1_3 107.2(12) . . ? C3_3 C2_3 C1_3 119.6(7) . . ? F1'_3 C3_3 C2_3 126.0(14) . . ? F1'_3 C3_3 C4_3 112.8(15) . . ? C2_3 C3_3 C4_3 120.1(6) . . ? F2'_3 C4_3 C5_3 113.4(16) . . ? F2'_3 C4_3 C3_3 126.2(16) . . ? C5_3 C4_3 C3_3 120.0(6) . . ? C6_3 C5_3 C4_3 119.6(7) . . ? C1_3 C6_3 C5_3 120.1(6) . . ? C6_4 C1_4 C2_4 119.9(11) . . ? C3_4 C2_4 C1_4 119.6(11) . . ? C2_4 C3_4 C4_4 120.1(10) . . ? C5_4 C4_4 C3_4 120.2(11) . . ? C4_4 C5_4 C6_4 119.8(11) . . ? C1_4 C6_4 C5_4 120.2(11) . . ? C6_5 C1_5 C2_5 120.8(12) . . ? C3_5 C2_5 C1_5 119.5(11) . . ? C2_5 C3_5 C4_5 120.0(12) . . ? C5_5 C4_5 C3_5 120.4(12) . . ? C4_5 C5_5 C6_5 119.4(11) . . ? C1_5 C6_5 C5_5 119.8(12) . . ? F4_6 Sb1_6 F1_6 94.8(11) . . ? F4_6 Sb1_6 F2_6 90.0(6) . . ? F1_6 Sb1_6 F2_6 91.7(9) . . ? F4_6 Sb1_6 F6_6 89.1(9) . . ? F1_6 Sb1_6 F6_6 175.5(10) . . ? F2_6 Sb1_6 F6_6 90.6(9) . . ? F4_6 Sb1_6 F3_6 176.4(10) . . ? F1_6 Sb1_6 F3_6 88.8(11) . . ? F2_6 Sb1_6 F3_6 89.2(9) . . ? F6_6 Sb1_6 F3_6 87.3(8) . . ? F4_6 Sb1_6 F5_6 91.6(10) . . ? F1_6 Sb1_6 F5_6 84.4(11) . . ? F2_6 Sb1_6 F5_6 175.9(12) . . ? F6_6 Sb1_6 F5_6 93.2(12) . . ? F3_6 Sb1_6 F5_6 89.5(12) . . ? F4_7 Sb1_7 F3_7 178.3(14) . . ? F4_7 Sb1_7 F2_7 90.1(13) . . ? F3_7 Sb1_7 F2_7 90.8(12) . . ? F4_7 Sb1_7 F5_7 89.8(15) . . ? F3_7 Sb1_7 F5_7 89.3(14) . . ? F2_7 Sb1_7 F5_7 179.9(17) . . ? F4_7 Sb1_7 F1_7 87.2(15) . . ? F3_7 Sb1_7 F1_7 91.3(17) . . ? F2_7 Sb1_7 F1_7 89.8(13) . . ? F5_7 Sb1_7 F1_7 90.3(14) . . ? F4_7 Sb1_7 F6_7 90.6(13) . . ? F3_7 Sb1_7 F6_7 90.8(14) . . ? F2_7 Sb1_7 F6_7 92.0(12) . . ? F5_7 Sb1_7 F6_7 87.9(13) . . ? F1_7 Sb1_7 F6_7 177.2(15) . . ? C57' C56' C55' 117(2) . . ? C60' C55' C56' 123(2) . . ? C60' C55' Te2 117.3(17) . . ? C56' C55' Te2 118(2) . . ? C56' C57' C58' 120(2) . . ? C59' C58' C57' 118.5(19) . . ? C58' C59' C60' 126(2) . . ? C59' C60' C55' 113(2) . . ? 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 2.249(5) . ? Bi1 Te1 2.9606(4) . ? Bi1 Te2 2.9862(4) . ? Bi2 C25 2.251(5) . ? Bi2 Te2 2.9428(4) . ? Bi2 Te1 2.9762(4) . ? Te1 C49 2.119(5) . ? Te2 C55 1.959(19) . ? Te2 C55' 2.28(2) . ? C1 C6 1.402(7) . ? C1 C2 1.413(7) . ? C2 C3 1.388(7) . ? C2 C7 1.499(7) . ? C3 C4 1.393(8) . ? C4 C5 1.393(8) . ? C5 C6 1.394(7) . ? C6 C16 1.498(7) . ? C7 C8 1.392(7) . ? C7 C12 1.395(8) . ? C8 C9 1.400(7) . ? C8 C15 1.509(8) . ? C9 C10 1.389(8) . ? C10 C11 1.394(8) . ? C10 C13 1.501(7) . ? C11 C12 1.407(8) . ? C12 C14 1.512(8) . ? C16 C21 1.399(8) . ? C16 C17 1.414(8) . ? C17 C18 1.390(8) . ? C17 C22 1.502(8) . ? C18 C19 1.373(9) . ? C19 C20 1.392(9) . ? C19 C23 1.515(8) . ? C20 C21 1.392(8) . ? C21 C24 1.517(9) . ? C25 C26 1.400(9) . ? C25 C30 1.401(8) . ? C26 C27 1.403(8) . ? C26 C31 1.486(8) . ? C27 C28 1.381(10) . ? C28 C29 1.382(11) . ? C29 C30 1.387(9) . ? C30 C40 1.518(10) . ? C31 C32 1.396(8) . ? C31 C36 1.421(9) . ? C32 C33 1.387(8) . ? C32 C37 1.502(9) . ? C33 C34 1.390(9) . ? C34 C35 1.378(10) . ? C34 C38 1.511(9) . ? C35 C36 1.386(9) . ? C36 C39 1.505(9) . ? C40 C45 1.364(13) . ? C40 C41 1.460(11) . ? C41 C42 1.380(10) . ? C41 C46 1.476(12) . ? C42 C43 1.369(15) . ? C43 C44 1.383(16) . ? C43 C47 1.530(14) . ? C44 C45 1.430(14) . ? C45 C48 1.492(15) . ? C49 C54 1.382(8) . ? C49 C50 1.391(8) . ? C50 C51 1.398(9) . ? C51 C52 1.379(9) . ? C52 C53 1.387(10) . ? C53 C54 1.393(8) . ? C55 C56 1.40(3) . ? C55 C60 1.42(3) . ? C56 C57 1.39(2) . ? C57 C58 1.39(3) . ? C58 C59 1.38(3) . ? C59 C60 1.42(2) . ? Sb1_1 F4_1 1.857(10) . ? Sb1_1 F3_1 1.858(9) . ? Sb1_1 F6_1 1.870(9) . ? Sb1_1 F5_1 1.871(9) . ? Sb1_1 F1_1 1.879(9) . ? Sb1_1 F2_1 1.881(8) . ? Sb1_2 F4_2 1.827(10) . ? Sb1_2 F2_2 1.836(10) . ? Sb1_2 F3_2 1.845(9) . ? Sb1_2 F1_2 1.857(10) . ? Sb1_2 F5_2 1.864(9) . ? Sb1_2 F6_2 1.885(11) . ? F1_3 C1_3 1.283(14) . ? F2_3 C2_3 1.185(17) . ? F1'_3 C3_3 1.28(3) . ? F2'_3 C4_3 1.17(2) . ? C1_3 C6_3 1.364(10) . ? C1_3 C2_3 1.374(10) . ? C2_3 C3_3 1.364(9) . ? C3_3 C4_3 1.378(9) . ? C4_3 C5_3 1.375(10) . ? C5_3 C6_3 1.370(10) . ? C1_4 C6_4 1.366(15) . ? C1_4 C2_4 1.397(15) . ? C2_4 C3_4 1.368(15) . ? C3_4 C4_4 1.382(15) . ? C4_4 C5_4 1.371(14) . ? C5_4 C6_4 1.382(15) . ? C1_5 C6_5 1.365(16) . ? C1_5 C2_5 1.386(16) . ? C2_5 C3_5 1.372(16) . ? C3_5 C4_5 1.387(15) . ? C4_5 C5_5 1.373(16) . ? C5_5 C6_5 1.395(16) . ? Sb1_6 F4_6 1.841(10) . ? Sb1_6 F1_6 1.846(11) . ? Sb1_6 F2_6 1.853(10) . ? Sb1_6 F6_6 1.854(11) . ? Sb1_6 F3_6 1.861(10) . ? Sb1_6 F5_6 1.869(10) . ? Sb1_7 F4_7 1.840(13) . ? Sb1_7 F3_7 1.848(12) . ? Sb1_7 F2_7 1.848(12) . ? Sb1_7 F5_7 1.856(12) . ? Sb1_7 F1_7 1.861(12) . ? Sb1_7 F6_7 1.861(12) . ? C56' C57' 1.36(3) . ? C56' C55' 1.40(3) . ? C55' C60' 1.38(4) . ? C57' C58' 1.37(3) . ? C58' C59' 1.33(3) . ? C59' C60' 1.38(3) . ?