#------------------------------------------------------------------------------ #$Date: 2026-06-29 23:18:23 +0100 (Mon, 29 Jun 2026) $ #$Revision: 306677 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577463.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_1577463 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 'C48 H50 As2 Te' _chemical_formula_weight 904.32 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 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 111.0878(11) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.9665(5) _cell_length_b 19.9151(7) _cell_length_c 16.8682(6) _cell_measurement_reflns_used 9530 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 79.45 _cell_measurement_theta_min 3.58 _cell_volume 4064.1(3) _computing_cell_refinement 'Bruker APEX3(v2017.3-0)' _computing_data_collection 'Bruker APEX3(v2017.3-0)' _computing_data_reduction 'Bruker APEX3(v2017.3-0)' _computing_molecular_graphics 'ORTEP/PLATON (Spek)' _computing_publication_material 'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'Bruker APEX3(v2017.3-0)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.996 _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 0.0613 _diffrn_reflns_av_unetI/netI 0.0193 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 159006 _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 79.575 _diffrn_reflns_theta_min 3.579 _diffrn_source 'micro-focus sealed tube' _diffrn_source_type 'INCOATEC I\mS 3.0' _exptl_absorpt_coefficient_mu 7.817 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_correction_T_min 0.56 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Blessing, Acta Cryst 1995 A51 33-38' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.478 _exptl_crystal_description tablet _exptl_crystal_F_000 1824 _exptl_crystal_size_max 0.193 _exptl_crystal_size_mid 0.131 _exptl_crystal_size_min 0.034 _refine_diff_density_max 1.536 _refine_diff_density_min -0.900 _refine_diff_density_rms 0.075 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 472 _refine_ls_number_reflns 8816 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0298 _refine_ls_R_factor_gt 0.0283 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+4.5943P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0763 _refine_ls_wR_factor_ref 0.0777 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8446 _reflns_number_total 8816 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02907h2.cif _cod_data_source_block cvh_asneu_npm _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1577463 _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 0.314 _shelx_estimated_absorpt_t_max 0.777 _shelx_res_file ; TITL cvh_asneu_npm in P2(1)/n cvh_asneu_npm.res created by SHELXL-2017/1 at 10:00:25 on 01-Jul-2025 CELL 1.54178 12.96650 19.91510 16.86820 90.0000 111.0878 90.0000 ZERR 4.00000 0.00050 0.00070 0.00060 0.0000 0.0011 0.0000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H As Te UNIT 192 200 8 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 SIZE 0.034 0.131 0.193 L.S. 16 BOND $H ACTA FMAP 2 PLAN 20 WGHT 0.040500 4.594300 FVAR 0.07459 TE1 4 0.921996 0.178068 0.020792 11.00000 0.03629 0.04513 = 0.02611 -0.00344 0.01069 -0.01883 AS1 3 1.105553 0.215835 0.136152 11.00000 0.01989 0.01678 = 0.02655 0.00325 0.01190 0.00075 AS2 3 0.931589 0.243163 0.155609 11.00000 0.02442 0.01900 = 0.03858 0.00656 0.01894 0.00232 C1 1 1.134698 0.298697 0.081093 11.00000 0.01967 0.01797 = 0.02206 0.00155 0.00851 -0.00068 C2 1 1.119347 0.365480 0.102183 11.00000 0.02232 0.01831 = 0.02192 0.00180 0.00836 0.00054 C3 1 1.154527 0.418090 0.063113 11.00000 0.03195 0.01673 = 0.02906 0.00120 0.01291 -0.00019 AFIX 43 H3 2 1.144562 0.463171 0.077325 11.00000 -1.20000 AFIX 0 C4 1 1.203779 0.405484 0.003890 11.00000 0.03424 0.02062 = 0.03125 0.00461 0.01750 -0.00345 AFIX 43 H4 2 1.226316 0.441753 -0.022696 11.00000 -1.20000 AFIX 0 C5 1 1.219997 0.339738 -0.016363 11.00000 0.02763 0.02301 = 0.02710 0.00213 0.01510 -0.00105 AFIX 43 H5 2 1.253645 0.331117 -0.056915 11.00000 -1.20000 AFIX 0 C6 1 1.187158 0.286235 0.022505 11.00000 0.02075 0.01848 = 0.02327 0.00011 0.00889 -0.00100 C7 1 1.071024 0.384924 0.167298 11.00000 0.02588 0.01352 = 0.02599 0.00008 0.01200 -0.00241 C8 1 0.961711 0.408414 0.142180 11.00000 0.02804 0.01412 = 0.02837 0.00187 0.00995 0.00045 C9 1 0.922128 0.431445 0.203283 11.00000 0.02740 0.01751 = 0.03570 0.00149 0.01487 0.00270 AFIX 43 H9 2 0.848284 0.447453 0.185971 11.00000 -1.20000 AFIX 0 C10 1 0.987331 0.431853 0.289400 11.00000 0.03482 0.01834 = 0.03224 -0.00204 0.01900 -0.00231 C11 1 1.094755 0.407029 0.313473 11.00000 0.03289 0.02165 = 0.02593 -0.00177 0.01276 -0.00267 AFIX 43 H11 2 1.139704 0.405814 0.372062 11.00000 -1.20000 AFIX 0 C12 1 1.137924 0.383962 0.253907 11.00000 0.02555 0.01916 = 0.02566 0.00050 0.01008 -0.00152 C13 1 0.887044 0.407585 0.049712 11.00000 0.03129 0.02926 = 0.03013 0.00387 0.00737 0.00712 AFIX 137 H13A 2 0.913234 0.440663 0.018258 11.00000 -1.50000 H13B 2 0.811430 0.418789 0.044899 11.00000 -1.50000 H13C 2 0.888051 0.362766 0.026014 11.00000 -1.50000 AFIX 0 C14 1 0.942804 0.459861 0.353797 11.00000 0.04358 0.02829 = 0.04001 -0.00541 0.02504 0.00005 AFIX 137 H14A 2 0.963522 0.507271 0.364161 11.00000 -1.50000 H14B 2 0.973888 0.434691 0.407061 11.00000 -1.50000 H14C 2 0.862078 0.455817 0.332002 11.00000 -1.50000 AFIX 0 C15 1 1.255219 0.358490 0.282247 11.00000 0.02511 0.03746 = 0.02915 -0.00125 0.00835 0.00024 AFIX 137 H15A 2 1.254759 0.309408 0.277958 11.00000 -1.50000 H15B 2 1.295067 0.371874 0.341319 11.00000 -1.50000 H15C 2 1.292029 0.377640 0.245875 11.00000 -1.50000 AFIX 0 C16 1 1.210471 0.215440 0.003545 11.00000 0.02235 0.01875 = 0.02490 0.00090 0.01406 -0.00049 C17 1 1.142851 0.183893 -0.071915 11.00000 0.02319 0.02149 = 0.02591 0.00082 0.01277 -0.00126 C18 1 1.160119 0.116065 -0.083856 11.00000 0.02804 0.02163 = 0.02933 -0.00364 0.01352 -0.00509 AFIX 43 H18 2 1.113275 0.094221 -0.133933 11.00000 -1.20000 AFIX 0 C19 1 1.244190 0.079602 -0.024298 11.00000 0.03116 0.01864 = 0.03510 0.00136 0.02065 -0.00076 C20 1 1.313953 0.112798 0.047395 11.00000 0.02452 0.02311 = 0.03086 0.00399 0.01497 0.00430 AFIX 43 H20 2 1.373505 0.088819 0.087233 11.00000 -1.20000 AFIX 0 C21 1 1.299067 0.180448 0.062610 11.00000 0.02225 0.02262 = 0.02600 0.00087 0.01382 -0.00046 C22 1 1.053316 0.221642 -0.140059 11.00000 0.02679 0.02748 = 0.02692 0.00004 0.00907 0.00120 AFIX 137 H22A 2 1.087039 0.252963 -0.168453 11.00000 -1.50000 H22B 2 1.008400 0.246732 -0.114271 11.00000 -1.50000 H22C 2 1.006322 0.189762 -0.181739 11.00000 -1.50000 AFIX 0 C23 1 1.257893 0.005348 -0.037158 11.00000 0.04107 0.01917 = 0.04394 0.00191 0.02207 0.00155 AFIX 137 H23A 2 1.225685 -0.005310 -0.097868 11.00000 -1.50000 H23B 2 1.220167 -0.020653 -0.006351 11.00000 -1.50000 H23C 2 1.336694 -0.006048 -0.015579 11.00000 -1.50000 AFIX 0 C24 1 1.375620 0.213528 0.142522 11.00000 0.02242 0.02964 = 0.02812 0.00019 0.00876 0.00099 AFIX 137 H24A 2 1.448456 0.192101 0.160127 11.00000 -1.50000 H24B 2 1.345347 0.208667 0.187730 11.00000 -1.50000 H24C 2 1.382813 0.261316 0.131647 11.00000 -1.50000 AFIX 0 C25 1 0.904641 0.167243 0.222451 11.00000 0.02609 0.02097 = 0.03118 0.00127 0.01417 -0.00413 C26 1 0.977918 0.116138 0.266415 11.00000 0.02831 0.02636 = 0.03514 0.00691 0.01350 -0.00376 C27 1 0.939634 0.066768 0.307556 11.00000 0.03325 0.03577 = 0.05416 0.01957 0.01501 -0.00261 AFIX 43 H27 2 0.988486 0.032042 0.337295 11.00000 -1.20000 AFIX 0 C28 1 0.831886 0.067038 0.306190 11.00000 0.03862 0.04070 = 0.05525 0.02043 0.02112 -0.00998 AFIX 43 H28 2 0.807150 0.032349 0.333697 11.00000 -1.20000 AFIX 0 C29 1 0.761058 0.118007 0.264630 11.00000 0.03054 0.03465 = 0.04419 0.00495 0.01979 -0.00890 AFIX 43 H29 2 0.687509 0.118492 0.264007 11.00000 -1.20000 AFIX 0 C30 1 0.796487 0.168963 0.223412 11.00000 0.02829 0.02390 = 0.03170 -0.00067 0.01506 -0.00608 C31 1 1.096730 0.112337 0.275080 11.00000 0.02598 0.02198 = 0.03203 0.01107 0.00998 -0.00108 C32 1 1.132599 0.063062 0.232018 11.00000 0.02947 0.01777 = 0.04300 0.00346 0.00729 -0.00096 C33 1 1.244918 0.057587 0.245384 11.00000 0.02932 0.01856 = 0.04511 0.00202 0.00945 0.00361 AFIX 43 H33 2 1.268754 0.023994 0.215830 11.00000 -1.20000 AFIX 0 C34 1 1.322797 0.100113 0.300917 11.00000 0.02436 0.02295 = 0.03387 0.00919 0.00609 0.00218 C35 1 1.285528 0.149745 0.342431 11.00000 0.02682 0.02947 = 0.02424 0.00496 0.00529 -0.00276 AFIX 43 H35 2 1.337508 0.179914 0.379463 11.00000 -1.20000 AFIX 0 C36 1 1.173818 0.156307 0.331042 11.00000 0.03025 0.02997 = 0.02319 0.00585 0.01023 -0.00126 C37 1 1.052935 0.014512 0.172342 11.00000 0.03384 0.02443 = 0.06856 -0.01073 0.00423 -0.00203 AFIX 137 H37A 2 0.986429 0.038665 0.137008 11.00000 -1.50000 H37B 2 1.032606 -0.020166 0.205273 11.00000 -1.50000 H37C 2 1.087919 -0.006562 0.135901 11.00000 -1.50000 AFIX 0 C38 1 1.444544 0.091302 0.317270 11.00000 0.02516 0.02982 = 0.04742 0.00561 0.00806 0.00374 AFIX 137 H38A 2 1.453972 0.074420 0.265727 11.00000 -1.50000 H38B 2 1.476352 0.059148 0.363666 11.00000 -1.50000 H38C 2 1.482228 0.134628 0.333017 11.00000 -1.50000 AFIX 0 C39 1 1.138705 0.210537 0.378741 11.00000 0.03646 0.04703 = 0.03240 -0.00594 0.01757 -0.00449 AFIX 137 H39A 2 1.108384 0.248692 0.340805 11.00000 -1.50000 H39B 2 1.202826 0.225352 0.427369 11.00000 -1.50000 H39C 2 1.082139 0.192728 0.398975 11.00000 -1.50000 AFIX 0 C40 1 0.721097 0.226495 0.184545 11.00000 0.02527 0.02307 = 0.03566 -0.00320 0.01998 -0.00455 C41 1 0.638957 0.221758 0.103518 11.00000 0.02518 0.02207 = 0.03592 -0.00522 0.01924 -0.00423 C42 1 0.573284 0.277536 0.069103 11.00000 0.02541 0.02614 = 0.03831 -0.00353 0.01787 -0.00246 AFIX 43 H42 2 0.517377 0.274197 0.014290 11.00000 -1.20000 AFIX 0 C43 1 0.587556 0.337973 0.113011 11.00000 0.02797 0.02338 = 0.05157 -0.00447 0.02212 -0.00145 C44 1 0.667862 0.341338 0.193690 11.00000 0.03051 0.02413 = 0.04950 -0.01200 0.02495 -0.00468 AFIX 43 H44 2 0.677288 0.382197 0.224566 11.00000 -1.20000 AFIX 0 C45 1 0.735300 0.286821 0.231105 11.00000 0.02710 0.02894 = 0.03773 -0.00872 0.02094 -0.00819 C46 1 0.620936 0.157414 0.052852 11.00000 0.03019 0.02510 = 0.04094 -0.00944 0.01633 -0.00353 AFIX 137 H46A 2 0.572342 0.166176 -0.005905 11.00000 -1.50000 H46B 2 0.586616 0.123928 0.078093 11.00000 -1.50000 H46C 2 0.692162 0.140409 0.053508 11.00000 -1.50000 AFIX 0 C47 1 0.516855 0.398101 0.073205 11.00000 0.03863 0.02736 = 0.07153 -0.00500 0.01742 0.00509 AFIX 137 H47A 2 0.474280 0.388683 0.013271 11.00000 -1.50000 H47B 2 0.564339 0.437249 0.077437 11.00000 -1.50000 H47C 2 0.466080 0.407375 0.103086 11.00000 -1.50000 AFIX 0 C48 1 0.823592 0.293050 0.318116 11.00000 0.03364 0.03847 = 0.03901 -0.01127 0.01976 -0.00773 AFIX 137 H48A 2 0.895783 0.298635 0.312567 11.00000 -1.50000 H48B 2 0.824318 0.252409 0.351070 11.00000 -1.50000 H48C 2 0.808091 0.332158 0.347294 11.00000 -1.50000 AFIX 0 HKLF 4 REM cvh_asneu_npm in P2(1)/n REM R1 = 0.0283 for 8446 Fo > 4sig(Fo) and 0.0298 for all 8816 data REM 472 parameters refined using 0 restraints END WGHT 0.0405 4.5942 REM Highest difference peak 1.536, deepest hole -0.900, 1-sigma level 0.075 Q1 1 0.9363 0.2181 0.1177 11.00000 0.05 1.54 Q2 1 1.1193 0.2371 0.1779 11.00000 0.05 1.42 Q3 1 0.9819 0.2460 0.2017 11.00000 0.05 0.76 Q4 1 0.8943 0.2120 0.0412 11.00000 0.05 0.66 Q5 1 0.9817 0.1264 0.0378 11.00000 0.05 0.61 Q6 1 1.1554 0.2922 0.0435 11.00000 0.05 0.41 Q7 1 1.2040 0.2522 0.0133 11.00000 0.05 0.40 Q8 1 0.8623 0.1697 0.2311 11.00000 0.05 0.38 Q9 1 1.0981 0.3727 0.1383 11.00000 0.05 0.38 Q10 1 1.1140 0.3875 0.2197 11.00000 0.05 0.38 Q11 1 1.1812 0.4101 0.0352 11.00000 0.05 0.37 Q12 1 1.1484 0.1199 0.3143 11.00000 0.05 0.35 Q13 1 0.9393 0.1471 0.2457 11.00000 0.05 0.35 Q14 1 1.1377 0.3920 0.0802 11.00000 0.05 0.34 Q15 1 1.0522 0.0312 0.1179 11.00000 0.05 0.34 Q16 1 0.7263 0.2504 0.2061 11.00000 0.05 0.33 Q17 1 1.1049 0.0882 0.2464 11.00000 0.05 0.33 Q18 1 0.9753 0.4457 0.3206 11.00000 0.05 0.33 Q19 1 1.0402 0.4258 0.3010 11.00000 0.05 0.33 Q20 1 1.3011 0.1153 0.3350 11.00000 0.05 0.33 ; _shelx_res_checksum 88213 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.92200(2) 0.17807(2) 0.02079(2) 0.03599(6) Uani 1 1 d . . . . . As1 As 1.10555(2) 0.21583(2) 0.13615(2) 0.02010(6) Uani 1 1 d . . . . . As2 As 0.93159(2) 0.24316(2) 0.15561(2) 0.02524(7) Uani 1 1 d . . . . . C1 C 1.13470(17) 0.29870(10) 0.08109(13) 0.0196(4) Uani 1 1 d . . . . . C2 C 1.11935(17) 0.36548(10) 0.10218(13) 0.0207(4) Uani 1 1 d . . . . . C3 C 1.15453(19) 0.41809(11) 0.06311(15) 0.0254(4) Uani 1 1 d . . . . . H3 H 1.144562 0.463171 0.077325 0.030 Uiso 1 1 calc R U . . . C4 C 1.2038(2) 0.40548(11) 0.00389(15) 0.0271(4) Uani 1 1 d . . . . . H4 H 1.226316 0.441753 -0.022696 0.033 Uiso 1 1 calc R U . . . C5 C 1.22000(19) 0.33974(11) -0.01636(14) 0.0245(4) Uani 1 1 d . . . . . H5 H 1.253645 0.331117 -0.056915 0.029 Uiso 1 1 calc R U . . . C6 C 1.18716(17) 0.28624(10) 0.02251(13) 0.0206(4) Uani 1 1 d . . . . . C7 C 1.07102(18) 0.38492(10) 0.16730(14) 0.0211(4) Uani 1 1 d . . . . . C8 C 0.96171(18) 0.40841(10) 0.14218(14) 0.0236(4) Uani 1 1 d . . . . . C9 C 0.92213(19) 0.43145(11) 0.20328(16) 0.0259(4) Uani 1 1 d . . . . . H9 H 0.848284 0.447453 0.185971 0.031 Uiso 1 1 calc R U . . . C10 C 0.9873(2) 0.43185(11) 0.28940(15) 0.0266(4) Uani 1 1 d . . . . . C11 C 1.0948(2) 0.40703(11) 0.31347(15) 0.0262(4) Uani 1 1 d . . . . . H11 H 1.139704 0.405814 0.372062 0.031 Uiso 1 1 calc R U . . . C12 C 1.13792(18) 0.38396(11) 0.25391(14) 0.0232(4) Uani 1 1 d . . . . . C13 C 0.8870(2) 0.40759(13) 0.04971(16) 0.0312(5) Uani 1 1 d . . . . . H13A H 0.913234 0.440663 0.018258 0.047 Uiso 1 1 calc R U . . . H13B H 0.811430 0.418789 0.044899 0.047 Uiso 1 1 calc R U . . . H13C H 0.888051 0.362766 0.026014 0.047 Uiso 1 1 calc R U . . . C14 C 0.9428(2) 0.45986(13) 0.35380(17) 0.0345(5) Uani 1 1 d . . . . . H14A H 0.963522 0.507271 0.364161 0.052 Uiso 1 1 calc R U . . . H14B H 0.973888 0.434691 0.407061 0.052 Uiso 1 1 calc R U . . . H14C H 0.862078 0.455817 0.332002 0.052 Uiso 1 1 calc R U . . . C15 C 1.25522(19) 0.35849(13) 0.28225(16) 0.0310(5) Uani 1 1 d . . . . . H15A H 1.254759 0.309408 0.277958 0.046 Uiso 1 1 calc R U . . . H15B H 1.295067 0.371874 0.341319 0.046 Uiso 1 1 calc R U . . . H15C H 1.292029 0.377640 0.245875 0.046 Uiso 1 1 calc R U . . . C16 C 1.21047(17) 0.21544(10) 0.00355(14) 0.0205(4) Uani 1 1 d . . . . . C17 C 1.14285(18) 0.18389(11) -0.07192(14) 0.0224(4) Uani 1 1 d . . . . . C18 C 1.16012(19) 0.11607(11) -0.08386(15) 0.0255(4) Uani 1 1 d . . . . . H18 H 1.113275 0.094221 -0.133933 0.031 Uiso 1 1 calc R U . . . C19 C 1.24419(19) 0.07960(11) -0.02430(15) 0.0259(4) Uani 1 1 d . . . . . C20 C 1.31395(18) 0.11280(11) 0.04739(15) 0.0248(4) Uani 1 1 d . . . . . H20 H 1.373505 0.088819 0.087233 0.030 Uiso 1 1 calc R U . . . C21 C 1.29907(18) 0.18045(11) 0.06261(14) 0.0222(4) Uani 1 1 d . . . . . C22 C 1.05332(19) 0.22164(12) -0.14006(15) 0.0272(4) Uani 1 1 d . . . . . H22A H 1.087039 0.252963 -0.168453 0.041 Uiso 1 1 calc R U . . . H22B H 1.008400 0.246732 -0.114271 0.041 Uiso 1 1 calc R U . . . H22C H 1.006322 0.189762 -0.181739 0.041 Uiso 1 1 calc R U . . . C23 C 1.2579(2) 0.00535(12) -0.03716(18) 0.0329(5) Uani 1 1 d . . . . . H23A H 1.225685 -0.005310 -0.097868 0.049 Uiso 1 1 calc R U . . . H23B H 1.220167 -0.020653 -0.006351 0.049 Uiso 1 1 calc R U . . . H23C H 1.336694 -0.006048 -0.015579 0.049 Uiso 1 1 calc R U . . . C24 C 1.37562(18) 0.21353(12) 0.14252(15) 0.0268(4) Uani 1 1 d . . . . . H24A H 1.448456 0.192101 0.160127 0.040 Uiso 1 1 calc R U . . . H24B H 1.345347 0.208667 0.187730 0.040 Uiso 1 1 calc R U . . . H24C H 1.382813 0.261316 0.131647 0.040 Uiso 1 1 calc R U . . . C25 C 0.90464(19) 0.16724(11) 0.22245(15) 0.0250(4) Uani 1 1 d . . . . . C26 C 0.9779(2) 0.11614(12) 0.26641(16) 0.0294(5) Uani 1 1 d . . . . . C27 C 0.9396(2) 0.06677(14) 0.3076(2) 0.0413(6) Uani 1 1 d . . . . . H27 H 0.988486 0.032042 0.337295 0.050 Uiso 1 1 calc R U . . . C28 C 0.8319(2) 0.06704(15) 0.3062(2) 0.0437(7) Uani 1 1 d . . . . . H28 H 0.807150 0.032349 0.333697 0.052 Uiso 1 1 calc R U . . . C29 C 0.7611(2) 0.11801(13) 0.26463(18) 0.0347(5) Uani 1 1 d . . . . . H29 H 0.687509 0.118492 0.264007 0.042 Uiso 1 1 calc R U . . . C30 C 0.7965(2) 0.16896(11) 0.22341(16) 0.0268(5) Uani 1 1 d . . . . . C31 C 1.09673(19) 0.11234(11) 0.27508(15) 0.0268(5) Uani 1 1 d . . . . . C32 C 1.1326(2) 0.06306(11) 0.23202(17) 0.0317(5) Uani 1 1 d . . . . . C33 C 1.2449(2) 0.05759(12) 0.24538(18) 0.0321(5) Uani 1 1 d . . . . . H33 H 1.268754 0.023994 0.215830 0.038 Uiso 1 1 calc R U . . . C34 C 1.32280(19) 0.10011(12) 0.30092(16) 0.0283(5) Uani 1 1 d . . . . . C35 C 1.28553(19) 0.14974(12) 0.34243(15) 0.0279(5) Uani 1 1 d . . . . . H35 H 1.337508 0.179914 0.379463 0.034 Uiso 1 1 calc R U . . . C36 C 1.1738(2) 0.15631(12) 0.33104(14) 0.0276(5) Uani 1 1 d . . . . . C37 C 1.0529(2) 0.01451(14) 0.1723(2) 0.0462(7) Uani 1 1 d . . . . . H37A H 0.986429 0.038665 0.137008 0.069 Uiso 1 1 calc R U . . . H37B H 1.032606 -0.020166 0.205273 0.069 Uiso 1 1 calc R U . . . H37C H 1.087919 -0.006562 0.135901 0.069 Uiso 1 1 calc R U . . . C38 C 1.4445(2) 0.09130(13) 0.31727(19) 0.0355(5) Uani 1 1 d . . . . . H38A H 1.453972 0.074420 0.265727 0.053 Uiso 1 1 calc R U . . . H38B H 1.476352 0.059148 0.363666 0.053 Uiso 1 1 calc R U . . . H38C H 1.482228 0.134628 0.333017 0.053 Uiso 1 1 calc R U . . . C39 C 1.1387(2) 0.21054(15) 0.37874(17) 0.0372(6) Uani 1 1 d . . . . . H39A H 1.108384 0.248692 0.340805 0.056 Uiso 1 1 calc R U . . . H39B H 1.202826 0.225352 0.427369 0.056 Uiso 1 1 calc R U . . . H39C H 1.082139 0.192728 0.398975 0.056 Uiso 1 1 calc R U . . . C40 C 0.72110(19) 0.22649(11) 0.18454(16) 0.0255(4) Uani 1 1 d . . . . . C41 C 0.63896(19) 0.22176(11) 0.10352(16) 0.0255(4) Uani 1 1 d . . . . . C42 C 0.57328(19) 0.27754(12) 0.06910(16) 0.0282(5) Uani 1 1 d . . . . . H42 H 0.517377 0.274197 0.014290 0.034 Uiso 1 1 calc R U . . . C43 C 0.5876(2) 0.33797(12) 0.11301(19) 0.0322(5) Uani 1 1 d . . . . . C44 C 0.6679(2) 0.34134(12) 0.19369(18) 0.0318(5) Uani 1 1 d . . . . . H44 H 0.677288 0.382197 0.224566 0.038 Uiso 1 1 calc R U . . . C45 C 0.73530(19) 0.28682(12) 0.23110(16) 0.0287(5) Uani 1 1 d . . . . . C46 C 0.6209(2) 0.15741(12) 0.05285(17) 0.0311(5) Uani 1 1 d . . . . . H46A H 0.572342 0.166176 -0.005905 0.047 Uiso 1 1 calc R U . . . H46B H 0.586616 0.123928 0.078093 0.047 Uiso 1 1 calc R U . . . H46C H 0.692162 0.140409 0.053508 0.047 Uiso 1 1 calc R U . . . C47 C 0.5169(2) 0.39810(14) 0.0732(2) 0.0465(7) Uani 1 1 d . . . . . H47A H 0.474280 0.388683 0.013271 0.070 Uiso 1 1 calc R U . . . H47B H 0.564339 0.437249 0.077437 0.070 Uiso 1 1 calc R U . . . H47C H 0.466080 0.407375 0.103086 0.070 Uiso 1 1 calc R U . . . C48 C 0.8236(2) 0.29305(14) 0.31812(17) 0.0352(5) Uani 1 1 d . . . . . H48A H 0.895783 0.298635 0.312567 0.053 Uiso 1 1 calc R U . . . H48B H 0.824318 0.252409 0.351070 0.053 Uiso 1 1 calc R U . . . H48C H 0.808091 0.332158 0.347294 0.053 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 0.03629(10) 0.04513(11) 0.02611(9) -0.00344(6) 0.01069(7) -0.01883(7) As1 0.01989(11) 0.01678(11) 0.02655(12) 0.00325(8) 0.01190(9) 0.00075(8) As2 0.02442(12) 0.01900(12) 0.03858(14) 0.00656(9) 0.01894(11) 0.00232(8) C1 0.0197(9) 0.0180(9) 0.0221(9) 0.0016(7) 0.0085(8) -0.0007(7) C2 0.0223(9) 0.0183(9) 0.0219(9) 0.0018(7) 0.0084(8) 0.0005(7) C3 0.0319(11) 0.0167(9) 0.0291(11) 0.0012(8) 0.0129(9) -0.0002(8) C4 0.0342(11) 0.0206(10) 0.0312(11) 0.0046(9) 0.0175(9) -0.0035(9) C5 0.0276(10) 0.0230(10) 0.0271(10) 0.0021(8) 0.0151(9) -0.0010(8) C6 0.0207(9) 0.0185(10) 0.0233(10) 0.0001(7) 0.0089(8) -0.0010(7) C7 0.0259(10) 0.0135(9) 0.0260(10) 0.0001(7) 0.0120(8) -0.0024(7) C8 0.0280(10) 0.0141(9) 0.0284(11) 0.0019(8) 0.0099(9) 0.0004(8) C9 0.0274(10) 0.0175(9) 0.0357(12) 0.0015(8) 0.0149(9) 0.0027(8) C10 0.0348(12) 0.0183(10) 0.0322(11) -0.0020(8) 0.0190(10) -0.0023(8) C11 0.0329(11) 0.0216(10) 0.0259(10) -0.0018(8) 0.0128(9) -0.0027(9) C12 0.0256(10) 0.0192(9) 0.0257(10) 0.0005(8) 0.0101(8) -0.0015(8) C13 0.0313(11) 0.0293(12) 0.0301(12) 0.0039(9) 0.0074(10) 0.0071(9) C14 0.0436(14) 0.0283(12) 0.0400(13) -0.0054(10) 0.0250(11) 0.0001(10) C15 0.0251(11) 0.0375(13) 0.0292(11) -0.0013(10) 0.0084(9) 0.0002(9) C16 0.0224(9) 0.0187(9) 0.0249(10) 0.0009(8) 0.0141(8) -0.0005(7) C17 0.0232(10) 0.0215(10) 0.0259(10) 0.0008(8) 0.0128(8) -0.0013(8) C18 0.0280(10) 0.0216(10) 0.0293(11) -0.0036(8) 0.0135(9) -0.0051(8) C19 0.0312(11) 0.0186(10) 0.0351(12) 0.0014(8) 0.0207(10) -0.0008(8) C20 0.0245(10) 0.0231(10) 0.0309(11) 0.0040(8) 0.0150(9) 0.0043(8) C21 0.0222(10) 0.0226(10) 0.0260(10) 0.0009(8) 0.0138(9) -0.0005(8) C22 0.0268(11) 0.0275(11) 0.0269(11) 0.0000(9) 0.0091(9) 0.0012(9) C23 0.0411(13) 0.0192(11) 0.0439(14) 0.0019(9) 0.0221(11) 0.0015(9) C24 0.0224(10) 0.0296(11) 0.0281(11) 0.0002(9) 0.0088(9) 0.0010(8) C25 0.0261(11) 0.0210(10) 0.0312(11) 0.0013(8) 0.0142(9) -0.0041(8) C26 0.0283(11) 0.0264(11) 0.0351(12) 0.0069(9) 0.0135(9) -0.0038(9) C27 0.0332(13) 0.0358(14) 0.0542(16) 0.0196(12) 0.0150(12) -0.0026(11) C28 0.0386(14) 0.0407(15) 0.0552(17) 0.0204(13) 0.0211(13) -0.0100(12) C29 0.0305(12) 0.0347(13) 0.0442(14) 0.0050(11) 0.0198(11) -0.0089(10) C30 0.0283(11) 0.0239(11) 0.0317(12) -0.0007(9) 0.0151(9) -0.0061(9) C31 0.0260(10) 0.0220(10) 0.0320(11) 0.0111(9) 0.0100(9) -0.0011(8) C32 0.0295(11) 0.0178(10) 0.0430(13) 0.0035(9) 0.0073(10) -0.0010(9) C33 0.0293(11) 0.0186(10) 0.0451(14) 0.0020(9) 0.0095(10) 0.0036(9) C34 0.0244(10) 0.0230(10) 0.0339(12) 0.0092(9) 0.0061(9) 0.0022(8) C35 0.0268(11) 0.0295(11) 0.0242(10) 0.0050(9) 0.0053(9) -0.0028(9) C36 0.0302(11) 0.0300(11) 0.0232(10) 0.0058(9) 0.0102(9) -0.0013(9) C37 0.0338(13) 0.0244(12) 0.069(2) -0.0107(12) 0.0042(13) -0.0020(10) C38 0.0252(11) 0.0298(12) 0.0474(15) 0.0056(11) 0.0081(10) 0.0037(9) C39 0.0365(13) 0.0470(15) 0.0324(13) -0.0059(11) 0.0176(11) -0.0045(11) C40 0.0253(10) 0.0231(10) 0.0357(12) -0.0032(9) 0.0200(9) -0.0045(8) C41 0.0252(10) 0.0221(10) 0.0359(12) -0.0052(9) 0.0192(9) -0.0042(8) C42 0.0254(10) 0.0261(11) 0.0383(12) -0.0035(9) 0.0179(10) -0.0025(9) C43 0.0280(11) 0.0234(11) 0.0516(15) -0.0045(10) 0.0221(11) -0.0015(9) C44 0.0305(11) 0.0241(11) 0.0495(15) -0.0120(10) 0.0250(11) -0.0047(9) C45 0.0271(11) 0.0289(11) 0.0377(13) -0.0087(9) 0.0209(10) -0.0082(9) C46 0.0302(11) 0.0251(11) 0.0409(13) -0.0094(10) 0.0163(10) -0.0035(9) C47 0.0386(14) 0.0274(13) 0.072(2) -0.0050(13) 0.0174(14) 0.0051(11) C48 0.0336(12) 0.0385(14) 0.0390(13) -0.0113(11) 0.0198(11) -0.0077(10) 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' As As -0.9300 1.0051 '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 As2 Te1 As1 56.726(8) . . ? C1 As1 As2 102.47(6) . . ? C1 As1 Te1 99.64(6) . . ? As2 As1 Te1 61.557(10) . . ? C25 As2 As1 105.33(7) . . ? C25 As2 Te1 98.91(7) . . ? As1 As2 Te1 61.717(9) . . ? C6 C1 C2 119.41(19) . . ? C6 C1 As1 113.64(15) . . ? C2 C1 As1 126.54(15) . . ? C3 C2 C1 119.2(2) . . ? C3 C2 C7 116.43(19) . . ? C1 C2 C7 124.29(18) . . ? C4 C3 C2 121.1(2) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C5 C4 C3 119.8(2) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 C6 120.4(2) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C5 C6 C1 120.07(19) . . ? C5 C6 C16 119.90(19) . . ? C1 C6 C16 120.02(18) . . ? C8 C7 C12 119.8(2) . . ? C8 C7 C2 120.50(19) . . ? C12 C7 C2 119.61(19) . . ? C9 C8 C7 119.3(2) . . ? C9 C8 C13 120.0(2) . . ? C7 C8 C13 120.6(2) . . ? C8 C9 C10 122.0(2) . . ? C8 C9 H9 119.0 . . ? C10 C9 H9 119.0 . . ? C9 C10 C11 118.0(2) . . ? C9 C10 C14 120.5(2) . . ? C11 C10 C14 121.5(2) . . ? C12 C11 C10 121.7(2) . . ? C12 C11 H11 119.1 . . ? C10 C11 H11 119.1 . . ? C11 C12 C7 119.2(2) . . ? C11 C12 C15 120.2(2) . . ? C7 C12 C15 120.6(2) . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C21 C16 C17 120.28(19) . . ? C21 C16 C6 119.40(19) . . ? C17 C16 C6 120.30(19) . . ? C18 C17 C16 118.8(2) . . ? C18 C17 C22 119.5(2) . . ? C16 C17 C22 121.68(19) . . ? C19 C18 C17 121.7(2) . . ? C19 C18 H18 119.1 . . ? C17 C18 H18 119.1 . . ? C20 C19 C18 118.4(2) . . ? C20 C19 C23 121.1(2) . . ? C18 C19 C23 120.5(2) . . ? C19 C20 C21 121.9(2) . . ? C19 C20 H20 119.0 . . ? C21 C20 H20 119.0 . . ? C20 C21 C16 118.7(2) . . ? C20 C21 C24 119.7(2) . . ? C16 C21 C24 121.64(19) . . ? 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 119.8(2) . . ? C26 C25 As2 128.66(17) . . ? C30 C25 As2 111.49(17) . . ? C27 C26 C25 118.6(2) . . ? C27 C26 C31 117.0(2) . . ? C25 C26 C31 124.3(2) . . ? C28 C27 C26 121.7(2) . . ? C28 C27 H27 119.2 . . ? C26 C27 H27 119.2 . . ? C29 C28 C27 119.5(2) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C28 C29 C30 120.6(2) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C25 119.7(2) . . ? C29 C30 C40 119.6(2) . . ? C25 C30 C40 120.7(2) . . ? C32 C31 C36 119.8(2) . . ? C32 C31 C26 120.6(2) . . ? C36 C31 C26 119.5(2) . . ? C33 C32 C31 119.6(2) . . ? C33 C32 C37 118.9(2) . . ? C31 C32 C37 121.5(2) . . ? C34 C33 C32 121.6(2) . . ? C34 C33 H33 119.2 . . ? C32 C33 H33 119.2 . . ? C33 C34 C35 118.1(2) . . ? C33 C34 C38 120.6(2) . . ? C35 C34 C38 121.2(2) . . ? C34 C35 C36 121.8(2) . . ? C34 C35 H35 119.1 . . ? C36 C35 H35 119.1 . . ? C35 C36 C31 119.0(2) . . ? C35 C36 C39 119.3(2) . . ? C31 C36 C39 121.6(2) . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C34 C38 H38A 109.5 . . ? C34 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C34 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C36 C39 H39A 109.5 . . ? C36 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C36 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 C45 120.1(2) . . ? C41 C40 C30 121.6(2) . . ? C45 C40 C30 118.3(2) . . ? C42 C41 C40 119.3(2) . . ? C42 C41 C46 119.6(2) . . ? C40 C41 C46 121.2(2) . . ? C43 C42 C41 121.6(2) . . ? C43 C42 H42 119.2 . . ? C41 C42 H42 119.2 . . ? C44 C43 C42 118.3(2) . . ? C44 C43 C47 121.3(2) . . ? C42 C43 C47 120.4(3) . . ? C43 C44 C45 122.3(2) . . ? C43 C44 H44 118.9 . . ? C45 C44 H44 118.9 . . ? C44 C45 C40 118.4(2) . . ? C44 C45 C48 120.6(2) . . ? C40 C45 C48 120.9(2) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C43 C47 H47A 109.5 . . ? C43 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C43 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? 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 As2 2.5815(3) . ? Te1 As1 2.5854(3) . ? As1 C1 1.995(2) . ? As1 As2 2.4546(3) . ? As2 C25 1.991(2) . ? C1 C6 1.409(3) . ? C1 C2 1.409(3) . ? C2 C3 1.399(3) . ? C2 C7 1.498(3) . ? C3 C4 1.388(3) . ? C3 H3 0.9500 . ? C4 C5 1.388(3) . ? C4 H4 0.9500 . ? C5 C6 1.395(3) . ? C5 H5 0.9500 . ? C6 C16 1.500(3) . ? C7 C8 1.405(3) . ? C7 C12 1.405(3) . ? C8 C9 1.384(3) . ? C8 C13 1.511(3) . ? C9 C10 1.393(3) . ? C9 H9 0.9500 . ? C10 C11 1.394(3) . ? C10 C14 1.509(3) . ? C11 C12 1.392(3) . ? C11 H11 0.9500 . ? C12 C15 1.509(3) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C21 1.405(3) . ? C16 C17 1.407(3) . ? C17 C18 1.396(3) . ? C17 C22 1.508(3) . ? C18 C19 1.392(3) . ? C18 H18 0.9500 . ? C19 C20 1.389(3) . ? C19 C23 1.514(3) . ? C20 C21 1.398(3) . ? C20 H20 0.9500 . ? C21 C24 1.508(3) . ? 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 1.408(3) . ? C25 C30 1.409(3) . ? C26 C27 1.394(3) . ? C26 C31 1.496(3) . ? C27 C28 1.389(4) . ? C27 H27 0.9500 . ? C28 C29 1.379(4) . ? C28 H28 0.9500 . ? C29 C30 1.398(3) . ? C29 H29 0.9500 . ? C30 C40 1.496(3) . ? C31 C32 1.396(4) . ? C31 C36 1.406(3) . ? C32 C33 1.396(3) . ? C32 C37 1.506(3) . ? C33 C34 1.391(3) . ? C33 H33 0.9500 . ? C34 C35 1.394(4) . ? C34 C38 1.512(3) . ? C35 C36 1.397(3) . ? C35 H35 0.9500 . ? C36 C39 1.512(4) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.401(3) . ? C40 C45 1.411(3) . ? C41 C42 1.393(3) . ? C41 C46 1.511(3) . ? C42 C43 1.390(3) . ? C42 H42 0.9500 . ? C43 C44 1.386(4) . ? C43 C47 1.511(4) . ? C44 C45 1.394(4) . ? C44 H44 0.9500 . ? C45 C48 1.507(4) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ?