#------------------------------------------------------------------------------ #$Date: 2026-06-29 23:18:23 +0100 (Mon, 29 Jun 2026) $ #$Revision: 306677 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577459.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_1577459 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 As Te2' _chemical_formula_weight 797.76 _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 96.9250(10) _cell_angle_beta 98.6414(9) _cell_angle_gamma 95.1077(9) _cell_formula_units_Z 8 _cell_length_a 11.9529(4) _cell_length_b 19.5673(6) _cell_length_c 28.2861(9) _cell_measurement_reflns_used 9702 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 79.03 _cell_measurement_theta_min 4.52 _cell_volume 6454.1(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 0.989 _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 0.0666 _diffrn_reflns_av_unetI/netI 0.0273 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 304481 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 79.417 _diffrn_reflns_theta_min 2.288 _diffrn_source 'micro-focus sealed tube' _diffrn_source_type 'INCOATEC I\mS 3.0' _exptl_absorpt_coefficient_mu 15.562 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_correction_T_min 0.38 _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 1.642 _exptl_crystal_description block _exptl_crystal_F_000 3104 _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.228 _exptl_crystal_size_min 0.211 _refine_diff_density_max 1.359 _refine_diff_density_min -1.536 _refine_diff_density_rms 0.129 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1429 _refine_ls_number_reflns 27702 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0391 _refine_ls_R_factor_gt 0.0375 _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^)+(0.0628P)^2^+7.3959P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1040 _refine_ls_wR_factor_ref 0.1057 _reflns_Friedel_coverage 0.000 _reflns_number_gt 26240 _reflns_number_total 27702 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02907h2.cif _cod_data_source_block cvh_asneum _cod_database_code 1577459 _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 0.082 _shelx_estimated_absorpt_t_max 0.138 _shelx_res_file ; TITL cvh_asneum in P-1 cvh_asneum.res created by SHELXL-2017/1 at 16:58:10 on 30-Jun-2025 CELL 1.54178 11.95290 19.56730 28.28610 96.9250 98.6414 95.1077 ZERR 8.00000 0.00040 0.00060 0.00090 0.0010 0.0009 0.0009 LATT 1 SFAC C H As Te UNIT 288 280 8 16 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -73.150 SIZE 0.211 0.228 0.32 L.S. 16 BOND $H ACTA FMAP 2 PLAN 50 WGHT 0.062800 7.395900 FVAR 0.03596 RESI 1 TE1 4 0.767667 0.015008 0.201302 11.00000 0.06426 0.03803 = 0.03582 0.00759 0.00915 0.01706 TE2 4 0.583605 -0.162740 0.153711 11.00000 0.04042 0.03537 = 0.07829 0.01955 0.02652 0.00566 AS1 3 0.679961 -0.059285 0.119324 11.00000 0.03569 0.02990 = 0.03912 0.00945 0.01268 0.00494 C1 1 0.813286 -0.092627 0.092930 11.00000 0.03668 0.02919 = 0.03205 0.00385 0.00994 -0.00011 C2 1 0.868629 -0.151238 0.101701 11.00000 0.03639 0.03419 = 0.02952 0.00268 0.00908 0.00298 C3 1 0.956865 -0.167949 0.076713 11.00000 0.04868 0.04833 = 0.04056 0.00454 0.01640 0.01346 AFIX 43 H3 2 0.994760 -0.207341 0.083049 11.00000 -1.20000 AFIX 0 C4 1 0.990207 -0.128334 0.042937 11.00000 0.05370 0.05558 = 0.05152 0.00405 0.02852 0.00581 AFIX 43 H4 2 1.050223 -0.140419 0.026118 11.00000 -1.20000 AFIX 0 C5 1 0.935392 -0.071178 0.033977 11.00000 0.06172 0.04345 = 0.05012 0.00968 0.02992 -0.00505 AFIX 43 H5 2 0.957585 -0.044248 0.010476 11.00000 -1.20000 AFIX 0 C6 1 0.847942 -0.051868 0.058626 11.00000 0.04695 0.02988 = 0.04091 0.00572 0.01598 -0.00249 C7 1 0.836488 -0.200885 0.135294 11.00000 0.03457 0.02989 = 0.03288 0.00256 0.00824 0.00834 C8 1 0.884843 -0.189571 0.184273 11.00000 0.03282 0.03530 = 0.03267 0.00054 0.00745 0.00873 C9 1 0.854167 -0.237392 0.214000 11.00000 0.04420 0.04219 = 0.03306 0.00706 0.00805 0.01455 AFIX 43 H9 2 0.885172 -0.229418 0.247386 11.00000 -1.20000 AFIX 0 C10 1 0.779490 -0.296393 0.196134 11.00000 0.05064 0.03432 = 0.05067 0.01638 0.01828 0.01603 C11 1 0.738575 -0.308607 0.147162 11.00000 0.04521 0.02804 = 0.05590 0.00366 0.01037 0.00399 AFIX 43 H11 2 0.690867 -0.350171 0.134319 11.00000 -1.20000 AFIX 0 C12 1 0.765228 -0.261784 0.116103 11.00000 0.04269 0.03201 = 0.03823 -0.00091 0.00540 0.00652 C13 1 0.970545 -0.128146 0.204602 11.00000 0.03986 0.04425 = 0.03779 -0.00333 0.00297 0.00384 AFIX 137 H13A 2 1.043337 -0.135403 0.193866 11.00000 -1.50000 H13B 2 0.981038 -0.122699 0.239938 11.00000 -1.50000 H13C 2 0.943107 -0.086310 0.193248 11.00000 -1.50000 AFIX 0 C14 1 0.738719 -0.345104 0.229237 11.00000 0.07941 0.04574 = 0.06771 0.02553 0.02947 0.01474 AFIX 137 H14A 2 0.664258 -0.334049 0.236543 11.00000 -1.50000 H14B 2 0.793448 -0.339827 0.259277 11.00000 -1.50000 H14C 2 0.732060 -0.392964 0.213318 11.00000 -1.50000 AFIX 0 C15 1 0.715182 -0.275910 0.063295 11.00000 0.07063 0.04299 = 0.04222 -0.00659 -0.00012 -0.00232 AFIX 137 H15A 2 0.775821 -0.284481 0.044263 11.00000 -1.50000 H15B 2 0.678557 -0.235745 0.053675 11.00000 -1.50000 H15C 2 0.658601 -0.316697 0.057582 11.00000 -1.50000 AFIX 0 C16 1 0.793478 0.011174 0.047259 11.00000 0.05929 0.03146 = 0.04263 0.01157 0.02117 0.00123 C17 1 0.842959 0.077029 0.070448 11.00000 0.06763 0.03728 = 0.04509 0.01115 0.03053 -0.00271 C18 1 0.788624 0.135398 0.059694 11.00000 0.08794 0.03074 = 0.05408 0.01247 0.03388 0.00249 AFIX 43 H18 2 0.821448 0.179875 0.075412 11.00000 -1.20000 AFIX 0 C19 1 0.689348 0.130169 0.027105 11.00000 0.10311 0.04382 = 0.04777 0.01955 0.03446 0.02181 C20 1 0.644274 0.064864 0.003523 11.00000 0.09607 0.05506 = 0.03845 0.01282 0.01233 0.02027 AFIX 43 H20 2 0.575955 0.060447 -0.019156 11.00000 -1.20000 AFIX 0 C21 1 0.696462 0.005716 0.012210 11.00000 0.07868 0.04099 = 0.04260 0.00792 0.01124 0.00607 C22 1 0.951427 0.085697 0.105301 11.00000 0.06293 0.04522 = 0.07071 0.00103 0.01907 -0.01211 AFIX 137 H22A 2 1.013915 0.073921 0.088103 11.00000 -1.50000 H22B 2 0.944873 0.054999 0.129911 11.00000 -1.50000 H22C 2 0.966868 0.133876 0.120821 11.00000 -1.50000 AFIX 0 C23 1 0.629297 0.192757 0.017933 11.00000 0.13578 0.05763 = 0.06838 0.02551 0.03258 0.04145 AFIX 137 H23A 2 0.605885 0.191824 -0.016882 11.00000 -1.50000 H23B 2 0.680908 0.234814 0.030824 11.00000 -1.50000 H23C 2 0.561948 0.192439 0.033878 11.00000 -1.50000 AFIX 0 C24 1 0.648567 -0.063613 -0.016713 11.00000 0.08992 0.05310 = 0.06902 -0.00688 -0.00757 0.01530 AFIX 137 H24A 2 0.575735 -0.058933 -0.036530 11.00000 -1.50000 H24B 2 0.636768 -0.097593 0.005329 11.00000 -1.50000 H24C 2 0.702186 -0.079203 -0.037665 11.00000 -1.50000 AFIX 0 C25 1 0.715030 0.108642 0.179599 11.00000 0.04863 0.03290 = 0.03158 0.00173 0.00820 0.01074 C26 1 0.793094 0.168446 0.190268 11.00000 0.05440 0.03875 = 0.04094 -0.00053 0.00811 0.00283 AFIX 43 H26 2 0.868538 0.166211 0.205901 11.00000 -1.20000 AFIX 0 C27 1 0.759686 0.230648 0.177917 11.00000 0.08305 0.03516 = 0.04959 -0.00067 0.01944 0.00166 AFIX 43 H27 2 0.812162 0.271332 0.185380 11.00000 -1.20000 AFIX 0 C28 1 0.650245 0.233965 0.154746 11.00000 0.09366 0.03892 = 0.04315 0.00754 0.01568 0.02755 AFIX 43 H28 2 0.628169 0.276762 0.145959 11.00000 -1.20000 AFIX 0 C29 1 0.573370 0.175587 0.144398 11.00000 0.06499 0.06092 = 0.04198 0.00544 0.00593 0.03142 AFIX 43 H29 2 0.498063 0.178341 0.128820 11.00000 -1.20000 AFIX 0 C30 1 0.605107 0.112388 0.156595 11.00000 0.05242 0.04172 = 0.03867 -0.00027 0.00574 0.01174 AFIX 43 H30 2 0.551829 0.072066 0.149213 11.00000 -1.20000 AFIX 0 C31 1 0.438370 -0.108010 0.157579 11.00000 0.03307 0.03751 = 0.05463 0.00947 0.01112 0.00143 C32 1 0.369998 -0.097368 0.116599 11.00000 0.06153 0.14109 = 0.05434 0.02489 0.01378 0.03520 AFIX 43 H32 2 0.389169 -0.112887 0.086000 11.00000 -1.20000 AFIX 0 C33 1 0.272650 -0.064117 0.119021 11.00000 0.05348 0.14554 = 0.08839 0.04206 -0.00087 0.03200 AFIX 43 H33 2 0.228130 -0.054960 0.090182 11.00000 -1.20000 AFIX 0 C34 1 0.240680 -0.044631 0.162213 11.00000 0.03709 0.05780 = 0.11172 0.01579 0.01293 0.00958 AFIX 43 H34 2 0.173514 -0.022462 0.163743 11.00000 -1.20000 AFIX 0 C35 1 0.307442 -0.057482 0.204356 11.00000 0.06000 0.04910 = 0.07768 -0.00552 0.02110 0.01113 AFIX 43 H35 2 0.284786 -0.045261 0.234769 11.00000 -1.20000 AFIX 0 C36 1 0.406692 -0.088046 0.201819 11.00000 0.05074 0.03920 = 0.05265 -0.00437 0.00304 0.00518 AFIX 43 H36 2 0.453406 -0.095376 0.230638 11.00000 -1.20000 AFIX 0 RESI 2 TE1 4 0.258024 0.508591 0.196826 11.00000 0.04675 0.03253 = 0.03248 0.00555 0.00355 0.00951 TE2 4 0.074917 0.333614 0.143934 11.00000 0.03736 0.02769 = 0.06559 0.00791 0.01977 0.00303 AS1 3 0.172109 0.439855 0.112459 11.00000 0.03013 0.02875 = 0.03330 0.00555 0.00651 0.00371 C1 1 0.305205 0.407320 0.085150 11.00000 0.03058 0.03119 = 0.03030 0.00112 0.00474 -0.00235 C2 1 0.361025 0.348885 0.093613 11.00000 0.02975 0.03655 = 0.02955 -0.00123 0.00545 0.00335 C3 1 0.447357 0.331931 0.067233 11.00000 0.03706 0.05086 = 0.03834 -0.00186 0.00945 0.01004 AFIX 43 H3 2 0.486085 0.292773 0.073364 11.00000 -1.20000 AFIX 0 C4 1 0.477395 0.370639 0.032659 11.00000 0.03834 0.05926 = 0.03978 -0.00547 0.01550 -0.00110 AFIX 43 H4 2 0.535357 0.357917 0.014807 11.00000 -1.20000 AFIX 0 C5 1 0.422321 0.428184 0.024211 11.00000 0.04618 0.04541 = 0.03617 0.00126 0.01394 -0.01107 AFIX 43 H5 2 0.442484 0.454763 0.000186 11.00000 -1.20000 AFIX 0 C6 1 0.337652 0.447962 0.050316 11.00000 0.03702 0.03262 = 0.03437 -0.00040 0.00632 -0.00640 C7 1 0.332784 0.300505 0.128343 11.00000 0.03256 0.03280 = 0.03319 0.00138 0.00754 0.01045 C8 1 0.263415 0.238213 0.110540 11.00000 0.03486 0.03488 = 0.04143 0.00003 0.00637 0.00941 C9 1 0.240162 0.192673 0.142839 11.00000 0.04319 0.03262 = 0.05595 0.00446 0.00972 0.00811 AFIX 43 H9 2 0.194660 0.150004 0.130947 11.00000 -1.20000 AFIX 0 C10 1 0.281370 0.207652 0.191868 11.00000 0.05250 0.04252 = 0.05326 0.01843 0.01490 0.01983 C11 1 0.352899 0.268121 0.208551 11.00000 0.04749 0.04683 = 0.03674 0.00952 0.00540 0.01827 AFIX 43 H11 2 0.383105 0.278236 0.241966 11.00000 -1.20000 AFIX 0 C12 1 0.381642 0.314559 0.177391 11.00000 0.03270 0.03749 = 0.03540 0.00158 0.00396 0.01149 C13 1 0.212367 0.221561 0.057956 11.00000 0.05720 0.04126 = 0.04314 -0.00734 0.00362 0.00128 AFIX 137 H13A 2 0.272546 0.211874 0.038890 11.00000 -1.50000 H13B 2 0.175439 0.261126 0.047396 11.00000 -1.50000 H13C 2 0.155881 0.180842 0.053349 11.00000 -1.50000 AFIX 0 C14 1 0.244731 0.160615 0.226750 11.00000 0.09079 0.05867 = 0.07125 0.03333 0.02446 0.01504 AFIX 137 H14A 2 0.237148 0.112297 0.211641 11.00000 -1.50000 H14B 2 0.171353 0.172059 0.235137 11.00000 -1.50000 H14C 2 0.301963 0.167023 0.256063 11.00000 -1.50000 AFIX 0 C15 1 0.466213 0.377006 0.196550 11.00000 0.03782 0.04571 = 0.03938 -0.00264 -0.00232 0.00722 AFIX 137 H15A 2 0.542277 0.366631 0.191010 11.00000 -1.50000 H15B 2 0.466695 0.388920 0.231245 11.00000 -1.50000 H15C 2 0.444744 0.416137 0.179872 11.00000 -1.50000 AFIX 0 C16 1 0.284137 0.511873 0.040620 11.00000 0.05030 0.03548 = 0.03445 0.00797 0.01266 -0.00587 C17 1 0.333385 0.576405 0.066393 11.00000 0.05850 0.03514 = 0.03899 0.00481 0.02500 -0.00785 C18 1 0.278692 0.635355 0.058123 11.00000 0.07767 0.03265 = 0.04741 0.00708 0.02976 -0.00015 AFIX 43 H18 2 0.310679 0.678922 0.075687 11.00000 -1.20000 AFIX 0 C19 1 0.179782 0.632109 0.025252 11.00000 0.08901 0.04515 = 0.04430 0.01602 0.02670 0.01875 C20 1 0.136496 0.568582 -0.001274 11.00000 0.07655 0.05848 = 0.04132 0.01147 0.00611 0.01676 AFIX 43 H20 2 0.069270 0.565810 -0.024408 11.00000 -1.20000 AFIX 0 C21 1 0.188327 0.508949 0.004926 11.00000 0.06811 0.04377 = 0.03836 0.00799 0.00535 0.00056 C22 1 0.441413 0.582643 0.101608 11.00000 0.05368 0.04747 = 0.05190 -0.00613 0.01510 -0.01420 AFIX 137 H22A 2 0.503298 0.569033 0.084608 11.00000 -1.50000 H22B 2 0.432032 0.552277 0.126192 11.00000 -1.50000 H22C 2 0.459795 0.630713 0.117131 11.00000 -1.50000 AFIX 0 C23 1 0.119089 0.695327 0.019321 11.00000 0.12972 0.06242 = 0.06242 0.02011 0.03114 0.04100 AFIX 137 H23A 2 0.091652 0.696223 -0.015012 11.00000 -1.50000 H23B 2 0.171697 0.736949 0.032257 11.00000 -1.50000 H23C 2 0.054334 0.694039 0.036849 11.00000 -1.50000 AFIX 0 C24 1 0.141511 0.441078 -0.026371 11.00000 0.07359 0.05607 = 0.06013 -0.00626 -0.01397 0.00238 AFIX 137 H24A 2 0.067901 0.446334 -0.045351 11.00000 -1.50000 H24B 2 0.131501 0.404836 -0.005819 11.00000 -1.50000 H24C 2 0.194850 0.428167 -0.048187 11.00000 -1.50000 AFIX 0 C25 1 0.216042 0.606245 0.179418 11.00000 0.04411 0.02781 = 0.03087 0.00233 0.00928 0.00628 C26 1 0.299627 0.662974 0.191097 11.00000 0.05592 0.03765 = 0.04059 -0.00085 0.01318 -0.00394 AFIX 43 H26 2 0.374567 0.657031 0.205520 11.00000 -1.20000 AFIX 0 C27 1 0.272855 0.727575 0.181598 11.00000 0.09894 0.03099 = 0.05061 -0.00123 0.02866 -0.00503 AFIX 43 H27 2 0.329330 0.766256 0.190020 11.00000 -1.20000 AFIX 0 C28 1 0.164895 0.736519 0.159995 11.00000 0.11514 0.03450 = 0.04666 0.01037 0.02563 0.02788 AFIX 43 H28 2 0.147994 0.781054 0.152857 11.00000 -1.20000 AFIX 0 C29 1 0.081091 0.681110 0.148656 11.00000 0.07746 0.05455 = 0.04146 0.00758 0.01110 0.03360 AFIX 43 H29 2 0.006331 0.687789 0.134458 11.00000 -1.20000 AFIX 0 C30 1 0.106317 0.615370 0.158065 11.00000 0.04867 0.03852 = 0.03721 0.00156 0.00437 0.01227 AFIX 43 H30 2 0.049146 0.577029 0.149987 11.00000 -1.20000 AFIX 0 C31 1 -0.067140 0.389950 0.150153 11.00000 0.03102 0.03097 = 0.04685 0.00138 0.01161 0.00026 C32 1 -0.155796 0.385445 0.112504 11.00000 0.04977 0.07356 = 0.04454 -0.00140 0.00468 0.00920 AFIX 43 H32 2 -0.153757 0.356691 0.083149 11.00000 -1.20000 AFIX 0 C33 1 -0.248361 0.422485 0.116913 11.00000 0.04650 0.09024 = 0.07092 0.01152 -0.00634 0.01440 AFIX 43 H33 2 -0.307616 0.420374 0.090152 11.00000 -1.20000 AFIX 0 C34 1 -0.254742 0.461636 0.159144 11.00000 0.03208 0.06674 = 0.10788 -0.00970 0.01109 0.01149 AFIX 43 H34 2 -0.318293 0.486795 0.162151 11.00000 -1.20000 AFIX 0 C35 1 -0.167330 0.464603 0.198023 11.00000 0.03805 0.10647 = 0.09389 -0.05240 0.00891 0.01124 AFIX 43 H35 2 -0.171723 0.491362 0.227896 11.00000 -1.20000 AFIX 0 C36 1 -0.073774 0.428702 0.193414 11.00000 0.03371 0.08127 = 0.05785 -0.02358 0.00382 0.00610 AFIX 43 H36 2 -0.014298 0.430848 0.220094 11.00000 -1.20000 AFIX 0 RESI 3 TE1 4 0.018678 0.289929 0.299521 11.00000 0.02748 0.05542 = 0.03622 0.00674 0.00465 -0.00272 TE2 4 -0.124763 0.134679 0.352168 11.00000 0.03021 0.02780 = 0.06503 0.00182 0.01444 0.00047 AS1 3 -0.006316 0.253907 0.383519 11.00000 0.02317 0.02921 = 0.03407 0.00054 0.00558 0.00282 C1 1 -0.113628 0.316748 0.408050 11.00000 0.02859 0.02752 = 0.03186 0.00157 0.00921 0.00305 C2 1 -0.233188 0.308454 0.398898 11.00000 0.02787 0.03229 = 0.02952 0.00127 0.00474 0.00579 C3 1 -0.292562 0.356629 0.422918 11.00000 0.03068 0.04687 = 0.03927 -0.00378 0.00791 0.00964 AFIX 43 H3 2 -0.373429 0.351064 0.416870 11.00000 -1.20000 AFIX 0 C4 1 -0.236051 0.412207 0.455295 11.00000 0.04137 0.04434 = 0.04857 -0.00938 0.01284 0.00996 AFIX 43 H4 2 -0.277714 0.444405 0.471213 11.00000 -1.20000 AFIX 0 C5 1 -0.118347 0.420269 0.464169 11.00000 0.04242 0.03764 = 0.04703 -0.00990 0.01087 -0.00014 AFIX 43 H5 2 -0.079264 0.458238 0.486384 11.00000 -1.20000 AFIX 0 C6 1 -0.056299 0.373503 0.440993 11.00000 0.02980 0.03264 = 0.03923 -0.00084 0.00791 -0.00099 C7 1 -0.304429 0.249825 0.365791 11.00000 0.02200 0.03728 = 0.03031 0.00215 0.00470 0.00644 C8 1 -0.331345 0.253798 0.316325 11.00000 0.02466 0.03865 = 0.03234 0.00148 0.00464 0.00871 C9 1 -0.398067 0.197901 0.286680 11.00000 0.02966 0.05436 = 0.03082 -0.00298 -0.00070 0.00832 AFIX 43 H9 2 -0.414810 0.199542 0.252951 11.00000 -1.20000 AFIX 0 C10 1 -0.440298 0.140410 0.305021 11.00000 0.02481 0.04821 = 0.05160 -0.01108 0.00251 0.00031 C11 1 -0.418824 0.139735 0.354497 11.00000 0.02965 0.04013 = 0.05495 0.00535 0.01192 -0.00217 AFIX 43 H11 2 -0.451328 0.101721 0.367689 11.00000 -1.20000 AFIX 0 C12 1 -0.350316 0.193773 0.385548 11.00000 0.02614 0.04180 = 0.03933 0.00331 0.00918 0.00357 C13 1 -0.293183 0.317057 0.295196 11.00000 0.04021 0.04896 = 0.03686 0.01253 0.00643 0.01045 AFIX 137 H13A 2 -0.297097 0.305211 0.260279 11.00000 -1.50000 H13B 2 -0.214630 0.334087 0.309993 11.00000 -1.50000 H13C 2 -0.342931 0.353137 0.301535 11.00000 -1.50000 AFIX 0 C14 1 -0.503818 0.078142 0.272086 11.00000 0.04393 0.06442 = 0.07300 -0.02204 0.00397 -0.01051 AFIX 137 H14A 2 -0.536473 0.092364 0.241370 11.00000 -1.50000 H14B 2 -0.565015 0.058033 0.287334 11.00000 -1.50000 H14C 2 -0.451208 0.043596 0.266169 11.00000 -1.50000 AFIX 0 C15 1 -0.325063 0.188966 0.438704 11.00000 0.05044 0.06680 = 0.03943 0.01601 0.01383 -0.00227 AFIX 137 H15A 2 -0.356418 0.143458 0.444813 11.00000 -1.50000 H15B 2 -0.359829 0.225255 0.456532 11.00000 -1.50000 H15C 2 -0.242492 0.195053 0.449391 11.00000 -1.50000 AFIX 0 C16 1 0.071472 0.384534 0.452320 11.00000 0.03229 0.03640 = 0.04484 -0.01289 0.00591 -0.00398 C17 1 0.132206 0.427553 0.427558 11.00000 0.04368 0.03242 = 0.05681 -0.01027 0.01649 -0.00456 C18 1 0.252344 0.434819 0.437406 11.00000 0.04414 0.04980 = 0.06673 -0.01788 0.02574 -0.01614 AFIX 43 H18 2 0.294256 0.464467 0.420524 11.00000 -1.20000 AFIX 0 C19 1 0.310205 0.399430 0.471290 11.00000 0.03364 0.07141 = 0.05493 -0.02605 0.00705 -0.00895 C20 1 0.247380 0.359552 0.496807 11.00000 0.03616 0.08197 = 0.04182 -0.01233 0.00070 -0.00076 AFIX 43 H20 2 0.286355 0.336231 0.520777 11.00000 -1.20000 AFIX 0 C21 1 0.128717 0.351967 0.488910 11.00000 0.03497 0.06211 = 0.03786 -0.00793 0.00592 0.00011 C22 1 0.072573 0.467189 0.390698 11.00000 0.06893 0.03700 = 0.08193 0.01085 0.02997 0.00215 AFIX 137 H22A 2 0.129033 0.491453 0.375043 11.00000 -1.50000 H22B 2 0.029797 0.500965 0.406689 11.00000 -1.50000 H22C 2 0.020073 0.434947 0.366370 11.00000 -1.50000 AFIX 0 C23 1 0.438402 0.404067 0.478944 11.00000 0.03306 0.11507 = 0.08486 -0.02149 0.00703 -0.01256 AFIX 137 H23A 2 0.462048 0.360766 0.464407 11.00000 -1.50000 H23B 2 0.467993 0.411762 0.513618 11.00000 -1.50000 H23C 2 0.468477 0.442687 0.463780 11.00000 -1.50000 AFIX 0 C24 1 0.065155 0.309673 0.519405 11.00000 0.04688 0.09312 = 0.05506 0.01963 0.01263 0.00915 AFIX 137 H24A 2 0.006785 0.276549 0.498465 11.00000 -1.50000 H24B 2 0.028831 0.340415 0.540980 11.00000 -1.50000 H24C 2 0.118442 0.284505 0.538633 11.00000 -1.50000 AFIX 0 C25 1 0.194663 0.323781 0.318554 11.00000 0.02596 0.04789 = 0.03351 0.00535 0.00839 0.00242 C26 1 0.235374 0.386967 0.306388 11.00000 0.03977 0.04987 = 0.04252 0.01046 0.00951 -0.00281 AFIX 43 H26 2 0.183819 0.414664 0.290835 11.00000 -1.20000 AFIX 0 C27 1 0.350194 0.409862 0.316715 11.00000 0.04573 0.06283 = 0.04829 0.00705 0.01718 -0.01322 AFIX 43 H27 2 0.377510 0.453049 0.308192 11.00000 -1.20000 AFIX 0 C28 1 0.425168 0.369708 0.339489 11.00000 0.02858 0.09505 = 0.04726 0.00097 0.00815 -0.00962 AFIX 43 H28 2 0.504101 0.385506 0.346803 11.00000 -1.20000 AFIX 0 C29 1 0.386238 0.307358 0.351536 11.00000 0.03321 0.08688 = 0.04619 0.00861 0.00490 0.01319 AFIX 43 H29 2 0.438423 0.280163 0.367245 11.00000 -1.20000 AFIX 0 C30 1 0.270701 0.283242 0.341009 11.00000 0.03352 0.05681 = 0.04295 0.01214 0.00883 0.00712 AFIX 43 H30 2 0.244210 0.239595 0.349087 11.00000 -1.20000 AFIX 0 C31 1 0.029960 0.089786 0.349863 11.00000 0.03936 0.02588 = 0.05330 0.00545 0.01505 0.00350 C32 1 0.085269 0.066533 0.389791 11.00000 0.06785 0.07998 = 0.05368 0.00440 0.00794 0.03091 AFIX 43 H32 2 0.054797 0.071480 0.419009 11.00000 -1.20000 AFIX 0 C33 1 0.184448 0.036065 0.388270 11.00000 0.07840 0.08777 = 0.08693 0.01045 -0.00536 0.04213 AFIX 43 H33 2 0.223142 0.021832 0.416681 11.00000 -1.20000 AFIX 0 C34 1 0.227545 0.026178 0.346178 11.00000 0.05967 0.05529 = 0.15432 0.03577 0.04562 0.03294 AFIX 43 H34 2 0.296673 0.006001 0.345065 11.00000 -1.20000 AFIX 0 C35 1 0.167773 0.046364 0.305006 11.00000 0.11507 0.09695 = 0.12581 0.05932 0.08870 0.06686 AFIX 43 H35 2 0.194575 0.037729 0.275117 11.00000 -1.20000 AFIX 0 C36 1 0.070003 0.078788 0.306795 11.00000 0.08338 0.07002 = 0.07464 0.03530 0.04903 0.04038 AFIX 43 H36 2 0.030940 0.093303 0.278567 11.00000 -1.20000 AFIX 0 RESI 4 TE1 4 0.443783 0.211092 0.698182 11.00000 0.03006 0.06373 = 0.03435 0.00266 0.00669 0.00500 TE2 4 0.595303 0.366620 0.648674 11.00000 0.03524 0.02923 = 0.07755 -0.00548 0.01480 0.00192 AS1 3 0.465066 0.251997 0.615550 11.00000 0.02736 0.02898 = 0.03858 -0.00032 0.00865 0.00423 C1 1 0.562300 0.186746 0.586778 11.00000 0.03055 0.02680 = 0.03036 0.00423 0.00975 0.00216 C2 1 0.681924 0.189144 0.594962 11.00000 0.03114 0.02899 = 0.03165 0.00489 0.01030 0.00316 C3 1 0.733485 0.139527 0.568647 11.00000 0.03424 0.04349 = 0.03936 0.00284 0.01006 0.00976 AFIX 43 H3 2 0.813966 0.140244 0.574738 11.00000 -1.20000 AFIX 0 C4 1 0.670208 0.089248 0.533860 11.00000 0.05469 0.03532 = 0.04148 0.00050 0.01620 0.01517 AFIX 43 H4 2 0.706838 0.056216 0.516010 11.00000 -1.20000 AFIX 0 C5 1 0.553229 0.087811 0.525495 11.00000 0.04667 0.02790 = 0.03817 -0.00126 0.00824 0.00205 AFIX 43 H5 2 0.509641 0.054141 0.501113 11.00000 -1.20000 AFIX 0 C6 1 0.497919 0.134621 0.552018 11.00000 0.03413 0.02682 = 0.03566 0.00505 0.00866 -0.00096 C7 1 0.759613 0.244022 0.628657 11.00000 0.02468 0.03497 = 0.03620 0.00138 0.00963 0.00492 C8 1 0.791759 0.236376 0.677575 11.00000 0.02772 0.03855 = 0.03470 0.00488 0.00859 0.00754 C9 1 0.866546 0.288544 0.707306 11.00000 0.03310 0.05351 = 0.03340 0.00009 0.00483 0.00724 AFIX 43 H9 2 0.886555 0.284564 0.740581 11.00000 -1.20000 AFIX 0 C10 1 0.912150 0.345717 0.689634 11.00000 0.03187 0.04603 = 0.04962 -0.00524 0.00722 0.00113 C11 1 0.884571 0.350056 0.640776 11.00000 0.03432 0.03815 = 0.04867 0.00420 0.01226 -0.00150 AFIX 43 H11 2 0.918727 0.388072 0.628111 11.00000 -1.20000 AFIX 0 C12 1 0.808432 0.300505 0.609661 11.00000 0.03036 0.03849 = 0.03767 0.00501 0.01155 0.00316 C13 1 0.750092 0.172849 0.697746 11.00000 0.03849 0.05121 = 0.04062 0.01474 0.01060 0.00767 AFIX 137 H13A 2 0.670159 0.158529 0.683718 11.00000 -1.50000 H13B 2 0.756985 0.183333 0.732892 11.00000 -1.50000 H13C 2 0.795999 0.135318 0.689763 11.00000 -1.50000 AFIX 0 C14 1 0.987866 0.403386 0.722900 11.00000 0.04845 0.06404 = 0.06574 -0.01212 0.00166 -0.01421 AFIX 137 H14A 2 1.048320 0.421306 0.706349 11.00000 -1.50000 H14B 2 1.021878 0.385506 0.752021 11.00000 -1.50000 H14C 2 0.942497 0.440743 0.731901 11.00000 -1.50000 AFIX 0 C15 1 0.777317 0.308872 0.557188 11.00000 0.04976 0.05790 = 0.03950 0.01260 0.01361 -0.00405 AFIX 137 H15A 2 0.808193 0.272987 0.537253 11.00000 -1.50000 H15B 2 0.809260 0.354670 0.551865 11.00000 -1.50000 H15C 2 0.694266 0.304399 0.548327 11.00000 -1.50000 AFIX 0 C16 1 0.370402 0.126273 0.542748 11.00000 0.03613 0.03366 = 0.03760 -0.00411 0.00635 -0.00200 C17 1 0.310436 0.080372 0.566159 11.00000 0.04256 0.03529 = 0.04037 -0.00666 0.00890 -0.00462 C18 1 0.192113 0.073236 0.557180 11.00000 0.04330 0.05493 = 0.04580 -0.01113 0.01662 -0.01535 AFIX 43 H18 2 0.151336 0.042062 0.573417 11.00000 -1.20000 AFIX 0 C19 1 0.132140 0.110376 0.525189 11.00000 0.03539 0.07874 = 0.04347 -0.01571 0.00497 -0.00482 C20 1 0.193404 0.153658 0.500594 11.00000 0.03664 0.07843 = 0.04480 0.00311 0.00257 0.00842 AFIX 43 H20 2 0.153459 0.178708 0.477991 11.00000 -1.20000 AFIX 0 C21 1 0.311645 0.161360 0.508127 11.00000 0.04005 0.05739 = 0.04335 0.00612 0.00611 0.00489 C22 1 0.371672 0.036808 0.600244 11.00000 0.05992 0.03607 = 0.05432 0.00873 0.01811 -0.00276 AFIX 137 H22A 2 0.414794 0.005341 0.582362 11.00000 -1.50000 H22B 2 0.315898 0.009770 0.614625 11.00000 -1.50000 H22C 2 0.423988 0.067096 0.625823 11.00000 -1.50000 AFIX 0 C23 1 0.003493 0.104504 0.517735 11.00000 0.03646 0.12816 = 0.06154 -0.01767 0.00856 -0.00344 AFIX 137 H23A 2 -0.026094 0.102602 0.483304 11.00000 -1.50000 H23B 2 -0.021071 0.144874 0.535802 11.00000 -1.50000 H23C 2 -0.025714 0.062232 0.529270 11.00000 -1.50000 AFIX 0 C24 1 0.375509 0.205126 0.478034 11.00000 0.04966 0.08389 = 0.07402 0.04168 0.01934 0.01914 AFIX 137 H24A 2 0.414769 0.175282 0.457111 11.00000 -1.50000 H24B 2 0.431445 0.239291 0.499385 11.00000 -1.50000 H24C 2 0.321623 0.229113 0.458141 11.00000 -1.50000 AFIX 0 C25 1 0.267257 0.178083 0.677966 11.00000 0.02730 0.04799 = 0.03130 0.00322 0.01022 0.00566 C26 1 0.224715 0.115049 0.689190 11.00000 0.04880 0.04738 = 0.03798 0.00584 0.01571 0.00129 AFIX 43 H26 2 0.274590 0.086621 0.704949 11.00000 -1.20000 AFIX 0 C27 1 0.108477 0.093280 0.677336 11.00000 0.05908 0.05942 = 0.04938 -0.00250 0.02681 -0.01498 AFIX 43 H27 2 0.078910 0.049914 0.684837 11.00000 -1.20000 AFIX 0 C28 1 0.036348 0.135245 0.654561 11.00000 0.03365 0.08847 = 0.04545 -0.00629 0.01298 -0.00522 AFIX 43 H28 2 -0.042788 0.120338 0.646279 11.00000 -1.20000 AFIX 0 C29 1 0.078073 0.197953 0.643893 11.00000 0.03502 0.08486 = 0.03900 0.00418 0.00784 0.01713 AFIX 43 H29 2 0.027762 0.226492 0.628513 11.00000 -1.20000 AFIX 0 C30 1 0.193552 0.220011 0.655449 11.00000 0.03487 0.05360 = 0.03792 0.00874 0.01213 0.01033 AFIX 43 H30 2 0.222337 0.263601 0.648031 11.00000 -1.20000 AFIX 0 C31 1 0.448034 0.416562 0.658083 11.00000 0.03616 0.02490 = 0.04877 0.00331 0.00645 0.00458 C32 1 0.436813 0.447908 0.703262 11.00000 0.03518 0.04910 = 0.04614 0.00711 0.00976 0.00243 AFIX 43 H32 2 0.491990 0.443949 0.730426 11.00000 -1.20000 AFIX 0 C33 1 0.345574 0.485053 0.709148 11.00000 0.05053 0.05671 = 0.06776 -0.00335 0.02704 0.00367 AFIX 43 H33 2 0.340234 0.508210 0.740106 11.00000 -1.20000 AFIX 0 C34 1 0.262297 0.488723 0.670409 11.00000 0.03945 0.04191 = 0.10818 0.01526 0.01476 0.01534 AFIX 43 H34 2 0.198049 0.512673 0.674702 11.00000 -1.20000 AFIX 0 C35 1 0.273472 0.457421 0.625742 11.00000 0.07209 0.08342 = 0.09089 0.01195 -0.02377 0.03552 AFIX 43 H35 2 0.216386 0.459529 0.598850 11.00000 -1.20000 AFIX 0 C36 1 0.366834 0.422797 0.619324 11.00000 0.08059 0.08523 = 0.05138 -0.00735 -0.00982 0.03776 AFIX 43 H36 2 0.375129 0.403070 0.587838 11.00000 -1.20000 RESI 0 AFIX 0 HKLF 4 REM cvh_asneum in P-1 REM R1 = 0.0375 for 26240 Fo > 4sig(Fo) and 0.0391 for all 27702 data REM 1429 parameters refined using 0 restraints END WGHT 0.0628 7.3958 REM Highest difference peak 1.359, deepest hole -1.536, 1-sigma level 0.129 Q1 1 0.2836 0.5373 0.1847 11.00000 0.05 1.36 Q2 1 -0.1031 0.1652 0.3360 11.00000 0.05 1.31 Q3 1 0.7979 0.0471 0.1898 11.00000 0.05 1.29 Q4 1 0.6035 -0.1343 0.1378 11.00000 0.05 1.20 Q5 1 0.0952 0.3619 0.1287 11.00000 0.05 1.10 Q6 1 0.4589 0.2387 0.6824 11.00000 0.05 1.09 Q7 1 0.0411 0.3256 0.2871 11.00000 0.05 0.99 Q8 1 -0.0050 0.2581 0.3139 11.00000 0.05 0.98 Q9 1 0.0173 0.2858 0.3699 11.00000 0.05 0.94 Q10 1 0.5766 0.3424 0.6679 11.00000 0.05 0.93 Q11 1 0.4820 0.2828 0.6009 11.00000 0.05 0.90 Q12 1 0.2321 0.4734 0.2098 11.00000 0.05 0.84 Q13 1 0.7058 -0.0252 0.1066 11.00000 0.05 0.84 Q14 1 0.0541 0.3027 0.1611 11.00000 0.05 0.83 Q15 1 0.1973 0.4715 0.0984 11.00000 0.05 0.77 Q16 1 -0.0301 0.2240 0.3987 11.00000 0.05 0.77 Q17 1 0.1489 0.4077 0.1209 11.00000 0.05 0.76 Q18 1 0.7467 -0.0152 0.2185 11.00000 0.05 0.76 Q19 1 0.6571 -0.0891 0.1317 11.00000 0.05 0.75 Q20 1 0.5604 -0.1945 0.1675 11.00000 0.05 0.74 Q21 1 0.1020 0.3495 0.1732 11.00000 0.05 0.72 Q22 1 0.4367 0.2196 0.6313 11.00000 0.05 0.70 Q23 1 0.4160 0.1755 0.7087 11.00000 0.05 0.66 Q24 1 0.2730 0.5178 0.2261 11.00000 0.05 0.50 Q25 1 0.6150 0.4003 0.6378 11.00000 0.05 0.49 Q26 1 0.4645 0.2166 0.7268 11.00000 0.05 0.49 Q27 1 -0.1494 0.1004 0.3649 11.00000 0.05 0.48 Q28 1 0.8200 -0.0745 0.0718 11.00000 0.05 0.45 Q29 1 0.3320 -0.0272 0.1890 11.00000 0.05 0.44 Q30 1 0.8485 -0.1733 0.1197 11.00000 0.05 0.42 Q31 1 0.3267 0.4272 0.0654 11.00000 0.05 0.37 Q32 1 1.0002 -0.1057 0.1797 11.00000 0.05 0.37 Q33 1 -0.0857 0.1458 0.3795 11.00000 0.05 0.37 Q34 1 -0.2244 0.3072 0.2812 11.00000 0.05 0.36 Q35 1 0.7816 0.2729 0.6202 11.00000 0.05 0.35 Q36 1 0.1303 0.1111 0.3328 11.00000 0.05 0.35 Q37 1 0.0185 0.3676 0.3288 11.00000 0.05 0.35 Q38 1 0.0258 0.6490 -0.0589 11.00000 0.05 0.34 Q39 1 0.3041 0.4500 0.6950 11.00000 0.05 0.34 Q40 1 0.0463 0.2747 0.1893 11.00000 0.05 0.33 Q41 1 0.4571 0.1736 0.6900 11.00000 0.05 0.33 Q42 1 -0.3243 0.2212 0.3767 11.00000 0.05 0.33 Q43 1 0.7691 0.2064 0.6888 11.00000 0.05 0.33 Q44 1 0.3426 0.3272 0.1130 11.00000 0.05 0.33 Q45 1 -0.0016 0.6425 -0.0707 11.00000 0.05 0.33 Q46 1 0.6496 -0.0713 0.0894 11.00000 0.05 0.32 Q47 1 0.5455 -0.2209 0.1988 11.00000 0.05 0.32 Q48 1 0.2774 0.4425 0.1723 11.00000 0.05 0.32 Q49 1 -0.0622 0.4573 0.1697 11.00000 0.05 0.32 Q50 1 -0.6748 0.0477 0.2322 11.00000 0.05 0.32 ; _shelx_res_checksum 39934 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 Te1_1 Te 0.76767(2) 0.01501(2) 0.20130(2) 0.04502(6) Uani 1 1 d . . . . . Te2_1 Te 0.58360(2) -0.16274(2) 0.15371(2) 0.04853(7) Uani 1 1 d . . . . . As1_1 As 0.67996(3) -0.05928(2) 0.11932(2) 0.03374(7) Uani 1 1 d . . . . . C1_1 C 0.8133(3) -0.09263(15) 0.09293(11) 0.0324(6) Uani 1 1 d . . . . . C2_1 C 0.8686(3) -0.15124(16) 0.10170(11) 0.0332(6) Uani 1 1 d . . . . . C3_1 C 0.9569(3) -0.1679(2) 0.07671(13) 0.0445(8) Uani 1 1 d . . . . . H3_1 H 0.994760 -0.207341 0.083049 0.053 Uiso 1 1 calc R U . . . C4_1 C 0.9902(4) -0.1283(2) 0.04294(14) 0.0518(9) Uani 1 1 d . . . . . H4_1 H 1.050223 -0.140419 0.026118 0.062 Uiso 1 1 calc R U . . . C5_1 C 0.9354(4) -0.07118(19) 0.03398(14) 0.0500(9) Uani 1 1 d . . . . . H5_1 H 0.957585 -0.044248 0.010476 0.060 Uiso 1 1 calc R U . . . C6_1 C 0.8479(3) -0.05187(16) 0.05863(12) 0.0387(7) Uani 1 1 d . . . . . C7_1 C 0.8365(3) -0.20089(15) 0.13529(11) 0.0320(6) Uani 1 1 d . . . . . C8_1 C 0.8848(3) -0.18957(16) 0.18427(11) 0.0334(6) Uani 1 1 d . . . . . C9_1 C 0.8542(3) -0.23739(18) 0.21400(12) 0.0389(7) Uani 1 1 d . . . . . H9_1 H 0.885172 -0.229418 0.247386 0.047 Uiso 1 1 calc R U . . . C10_1 C 0.7795(3) -0.29639(18) 0.19613(13) 0.0426(7) Uani 1 1 d . . . . . C11_1 C 0.7386(3) -0.30861(17) 0.14716(14) 0.0430(7) Uani 1 1 d . . . . . H11_1 H 0.690867 -0.350171 0.134319 0.052 Uiso 1 1 calc R U . . . C12_1 C 0.7652(3) -0.26178(17) 0.11610(12) 0.0381(7) Uani 1 1 d . . . . . C13_1 C 0.9705(3) -0.12815(19) 0.20460(12) 0.0418(7) Uani 1 1 d . . . . . H13A_1 H 1.043337 -0.135403 0.193866 0.063 Uiso 1 1 calc R U . . . H13B_1 H 0.981038 -0.122699 0.239938 0.063 Uiso 1 1 calc R U . . . H13C_1 H 0.943107 -0.086310 0.193248 0.063 Uiso 1 1 calc R U . . . C14_1 C 0.7387(5) -0.3451(2) 0.22924(17) 0.0605(11) Uani 1 1 d . . . . . H14A_1 H 0.664258 -0.334049 0.236543 0.091 Uiso 1 1 calc R U . . . H14B_1 H 0.793448 -0.339827 0.259277 0.091 Uiso 1 1 calc R U . . . H14C_1 H 0.732060 -0.392964 0.213318 0.091 Uiso 1 1 calc R U . . . C15_1 C 0.7152(4) -0.2759(2) 0.06330(14) 0.0545(10) Uani 1 1 d . . . . . H15A_1 H 0.775821 -0.284481 0.044263 0.082 Uiso 1 1 calc R U . . . H15B_1 H 0.678557 -0.235745 0.053675 0.082 Uiso 1 1 calc R U . . . H15C_1 H 0.658601 -0.316697 0.057582 0.082 Uiso 1 1 calc R U . . . C16_1 C 0.7935(3) 0.01117(17) 0.04726(13) 0.0428(8) Uani 1 1 d . . . . . C17_1 C 0.8430(4) 0.07703(19) 0.07045(13) 0.0478(9) Uani 1 1 d . . . . . C18_1 C 0.7886(4) 0.13540(19) 0.05969(15) 0.0550(10) Uani 1 1 d . . . . . H18_1 H 0.821448 0.179875 0.075412 0.066 Uiso 1 1 calc R U . . . C19_1 C 0.6893(5) 0.1302(2) 0.02710(15) 0.0606(12) Uani 1 1 d . . . . . C20_1 C 0.6443(5) 0.0649(2) 0.00352(14) 0.0618(12) Uani 1 1 d . . . . . H20_1 H 0.575955 0.060447 -0.019156 0.074 Uiso 1 1 calc R U . . . C21_1 C 0.6965(4) 0.0057(2) 0.01221(14) 0.0538(10) Uani 1 1 d . . . . . C22_1 C 0.9514(4) 0.0857(2) 0.10530(17) 0.0604(11) Uani 1 1 d . . . . . H22A_1 H 1.013915 0.073921 0.088103 0.091 Uiso 1 1 calc R U . . . H22B_1 H 0.944873 0.054999 0.129911 0.091 Uiso 1 1 calc R U . . . H22C_1 H 0.966868 0.133876 0.120821 0.091 Uiso 1 1 calc R U . . . C23_1 C 0.6293(6) 0.1928(3) 0.0179(2) 0.0823(18) Uani 1 1 d . . . . . H23A_1 H 0.605885 0.191824 -0.016882 0.123 Uiso 1 1 calc R U . . . H23B_1 H 0.680908 0.234814 0.030824 0.123 Uiso 1 1 calc R U . . . H23C_1 H 0.561948 0.192439 0.033878 0.123 Uiso 1 1 calc R U . . . C24_1 C 0.6486(5) -0.0636(2) -0.01671(19) 0.0736(14) Uani 1 1 d . . . . . H24A_1 H 0.575735 -0.058933 -0.036530 0.110 Uiso 1 1 calc R U . . . H24B_1 H 0.636768 -0.097593 0.005329 0.110 Uiso 1 1 calc R U . . . H24C_1 H 0.702186 -0.079203 -0.037665 0.110 Uiso 1 1 calc R U . . . C25_1 C 0.7150(3) 0.10864(17) 0.17960(11) 0.0374(7) Uani 1 1 d . . . . . C26_1 C 0.7931(4) 0.16845(19) 0.19027(13) 0.0453(8) Uani 1 1 d . . . . . H26_1 H 0.868538 0.166211 0.205901 0.054 Uiso 1 1 calc R U . . . C27_1 C 0.7597(4) 0.2306(2) 0.17792(15) 0.0559(10) Uani 1 1 d . . . . . H27_1 H 0.812162 0.271332 0.185380 0.067 Uiso 1 1 calc R U . . . C28_1 C 0.6502(5) 0.2340(2) 0.15475(14) 0.0567(11) Uani 1 1 d . . . . . H28_1 H 0.628169 0.276762 0.145959 0.068 Uiso 1 1 calc R U . . . C29_1 C 0.5734(4) 0.1756(2) 0.14440(14) 0.0549(10) Uani 1 1 d . . . . . H29_1 H 0.498063 0.178341 0.128820 0.066 Uiso 1 1 calc R U . . . C30_1 C 0.6051(3) 0.11239(19) 0.15659(13) 0.0445(8) Uani 1 1 d . . . . . H30_1 H 0.551829 0.072066 0.149213 0.053 Uiso 1 1 calc R U . . . C31_1 C 0.4384(3) -0.10801(18) 0.15758(14) 0.0412(7) Uani 1 1 d . . . . . C32_1 C 0.3700(5) -0.0974(4) 0.11660(19) 0.0828(17) Uani 1 1 d . . . . . H32_1 H 0.389169 -0.112887 0.086000 0.099 Uiso 1 1 calc R U . . . C33_1 C 0.2727(5) -0.0641(4) 0.1190(2) 0.094(2) Uani 1 1 d . . . . . H33_1 H 0.228130 -0.054960 0.090182 0.112 Uiso 1 1 calc R U . . . C34_1 C 0.2407(4) -0.0446(3) 0.1622(2) 0.0682(13) Uani 1 1 d . . . . . H34_1 H 0.173514 -0.022462 0.163743 0.082 Uiso 1 1 calc R U . . . C35_1 C 0.3074(4) -0.0575(2) 0.20436(19) 0.0621(11) Uani 1 1 d . . . . . H35_1 H 0.284786 -0.045261 0.234769 0.075 Uiso 1 1 calc R U . . . C36_1 C 0.4067(4) -0.08805(19) 0.20182(15) 0.0490(8) Uani 1 1 d . . . . . H36_1 H 0.453406 -0.095376 0.230638 0.059 Uiso 1 1 calc R U . . . Te1_2 Te 0.25802(2) 0.50859(2) 0.19683(2) 0.03715(5) Uani 1 1 d . . . . . Te2_2 Te 0.07492(2) 0.33361(2) 0.14393(2) 0.04226(6) Uani 1 1 d . . . . . As1_2 As 0.17211(3) 0.43986(2) 0.11246(2) 0.03044(7) Uani 1 1 d . . . . . C1_2 C 0.3052(3) 0.40732(15) 0.08515(10) 0.0313(6) Uani 1 1 d . . . . . C2_2 C 0.3610(3) 0.34888(16) 0.09361(11) 0.0324(6) Uani 1 1 d . . . . . C3_2 C 0.4474(3) 0.3319(2) 0.06723(12) 0.0421(7) Uani 1 1 d . . . . . H3_2 H 0.486085 0.292773 0.073364 0.050 Uiso 1 1 calc R U . . . C4_2 C 0.4774(3) 0.3706(2) 0.03266(13) 0.0463(8) Uani 1 1 d . . . . . H4_2 H 0.535357 0.357917 0.014807 0.056 Uiso 1 1 calc R U . . . C5_2 C 0.4223(3) 0.42818(19) 0.02421(12) 0.0432(8) Uani 1 1 d . . . . . H5_2 H 0.442484 0.454763 0.000186 0.052 Uiso 1 1 calc R U . . . C6_2 C 0.3377(3) 0.44796(16) 0.05032(11) 0.0357(6) Uani 1 1 d . . . . . C7_2 C 0.3328(3) 0.30051(16) 0.12834(11) 0.0325(6) Uani 1 1 d . . . . . C8_2 C 0.2634(3) 0.23821(17) 0.11054(12) 0.0371(6) Uani 1 1 d . . . . . C9_2 C 0.2402(3) 0.19267(18) 0.14284(14) 0.0436(7) Uani 1 1 d . . . . . H9_2 H 0.194660 0.150004 0.130947 0.052 Uiso 1 1 calc R U . . . C10_2 C 0.2814(3) 0.20765(19) 0.19187(14) 0.0469(8) Uani 1 1 d . . . . . C11_2 C 0.3529(3) 0.26812(19) 0.20855(12) 0.0427(7) Uani 1 1 d . . . . . H11_2 H 0.383105 0.278236 0.241966 0.051 Uiso 1 1 calc R U . . . C12_2 C 0.3816(3) 0.31456(17) 0.17739(11) 0.0352(6) Uani 1 1 d . . . . . C13_2 C 0.2124(4) 0.2216(2) 0.05796(13) 0.0490(8) Uani 1 1 d . . . . . H13A_2 H 0.272546 0.211874 0.038890 0.074 Uiso 1 1 calc R U . . . H13B_2 H 0.175439 0.261126 0.047396 0.074 Uiso 1 1 calc R U . . . H13C_2 H 0.155881 0.180842 0.053349 0.074 Uiso 1 1 calc R U . . . C14_2 C 0.2447(5) 0.1606(3) 0.22675(19) 0.0699(13) Uani 1 1 d . . . . . H14A_2 H 0.237148 0.112297 0.211641 0.105 Uiso 1 1 calc R U . . . H14B_2 H 0.171353 0.172059 0.235137 0.105 Uiso 1 1 calc R U . . . H14C_2 H 0.301963 0.167023 0.256063 0.105 Uiso 1 1 calc R U . . . C15_2 C 0.4662(3) 0.37701(19) 0.19655(12) 0.0424(7) Uani 1 1 d . . . . . H15A_2 H 0.542277 0.366631 0.191010 0.064 Uiso 1 1 calc R U . . . H15B_2 H 0.466695 0.388920 0.231245 0.064 Uiso 1 1 calc R U . . . H15C_2 H 0.444744 0.416137 0.179872 0.064 Uiso 1 1 calc R U . . . C16_2 C 0.2841(3) 0.51187(17) 0.04062(12) 0.0399(7) Uani 1 1 d . . . . . C17_2 C 0.3334(3) 0.57640(18) 0.06639(12) 0.0432(8) Uani 1 1 d . . . . . C18_2 C 0.2787(4) 0.63536(19) 0.05812(14) 0.0508(9) Uani 1 1 d . . . . . H18_2 H 0.310679 0.678922 0.075687 0.061 Uiso 1 1 calc R U . . . C19_2 C 0.1798(5) 0.6321(2) 0.02525(14) 0.0563(11) Uani 1 1 d . . . . . C20_2 C 0.1365(4) 0.5686(2) -0.00127(15) 0.0582(10) Uani 1 1 d . . . . . H20_2 H 0.069270 0.565810 -0.024408 0.070 Uiso 1 1 calc R U . . . C21_2 C 0.1883(4) 0.5089(2) 0.00493(13) 0.0506(9) Uani 1 1 d . . . . . C22_2 C 0.4414(4) 0.5826(2) 0.10161(15) 0.0526(9) Uani 1 1 d . . . . . H22A_2 H 0.503298 0.569033 0.084608 0.079 Uiso 1 1 calc R U . . . H22B_2 H 0.432032 0.552277 0.126192 0.079 Uiso 1 1 calc R U . . . H22C_2 H 0.459795 0.630713 0.117131 0.079 Uiso 1 1 calc R U . . . C23_2 C 0.1191(6) 0.6953(3) 0.01932(19) 0.0804(17) Uani 1 1 d . . . . . H23A_2 H 0.091652 0.696223 -0.015012 0.121 Uiso 1 1 calc R U . . . H23B_2 H 0.171697 0.736949 0.032257 0.121 Uiso 1 1 calc R U . . . H23C_2 H 0.054334 0.694039 0.036849 0.121 Uiso 1 1 calc R U . . . C24_2 C 0.1415(5) 0.4411(2) -0.02637(17) 0.0673(13) Uani 1 1 d . . . . . H24A_2 H 0.067901 0.446334 -0.045351 0.101 Uiso 1 1 calc R U . . . H24B_2 H 0.131501 0.404836 -0.005819 0.101 Uiso 1 1 calc R U . . . H24C_2 H 0.194850 0.428167 -0.048187 0.101 Uiso 1 1 calc R U . . . C25_2 C 0.2160(3) 0.60625(15) 0.17942(11) 0.0339(6) Uani 1 1 d . . . . . C26_2 C 0.2996(4) 0.66297(18) 0.19110(13) 0.0452(8) Uani 1 1 d . . . . . H26_2 H 0.374567 0.657031 0.205520 0.054 Uiso 1 1 calc R U . . . C27_2 C 0.2729(5) 0.7276(2) 0.18160(15) 0.0598(12) Uani 1 1 d . . . . . H27_2 H 0.329330 0.766256 0.190020 0.072 Uiso 1 1 calc R U . . . C28_2 C 0.1649(5) 0.7365(2) 0.16000(15) 0.0625(13) Uani 1 1 d . . . . . H28_2 H 0.147994 0.781054 0.152857 0.075 Uiso 1 1 calc R U . . . C29_2 C 0.0811(4) 0.6811(2) 0.14866(14) 0.0560(10) Uani 1 1 d . . . . . H29_2 H 0.006331 0.687789 0.134458 0.067 Uiso 1 1 calc R U . . . C30_2 C 0.1063(3) 0.61537(18) 0.15807(12) 0.0416(7) Uani 1 1 d . . . . . H30_2 H 0.049146 0.577029 0.149987 0.050 Uiso 1 1 calc R U . . . C31_2 C -0.0671(3) 0.38995(16) 0.15015(12) 0.0362(6) Uani 1 1 d . . . . . C32_2 C -0.1558(4) 0.3854(3) 0.11250(15) 0.0569(10) Uani 1 1 d . . . . . H32_2 H -0.153757 0.356691 0.083149 0.068 Uiso 1 1 calc R U . . . C33_2 C -0.2484(4) 0.4225(3) 0.11691(19) 0.0704(13) Uani 1 1 d . . . . . H33_2 H -0.307616 0.420374 0.090152 0.084 Uiso 1 1 calc R U . . . C34_2 C -0.2547(4) 0.4616(3) 0.1591(2) 0.0704(14) Uani 1 1 d . . . . . H34_2 H -0.318293 0.486795 0.162151 0.084 Uiso 1 1 calc R U . . . C35_2 C -0.1673(4) 0.4646(3) 0.1980(2) 0.0849(19) Uani 1 1 d . . . . . H35_2 H -0.171723 0.491362 0.227896 0.102 Uiso 1 1 calc R U . . . C36_2 C -0.0738(3) 0.4287(3) 0.19341(16) 0.0607(11) Uani 1 1 d . . . . . H36_2 H -0.014298 0.430848 0.220094 0.073 Uiso 1 1 calc R U . . . Te1_3 Te 0.01868(2) 0.28993(2) 0.29952(2) 0.04016(6) Uani 1 1 d . . . . . Te2_3 Te -0.12476(2) 0.13468(2) 0.35217(2) 0.04085(6) Uani 1 1 d . . . . . As1_3 As -0.00632(3) 0.25391(2) 0.38352(2) 0.02904(7) Uani 1 1 d . . . . . C1_3 C -0.1136(2) 0.31675(14) 0.40805(10) 0.0291(5) Uani 1 1 d . . . . . C2_3 C -0.2332(2) 0.30845(15) 0.39890(10) 0.0300(6) Uani 1 1 d . . . . . C3_3 C -0.2926(3) 0.35663(18) 0.42292(12) 0.0392(7) Uani 1 1 d . . . . . H3_3 H -0.373429 0.351064 0.416870 0.047 Uiso 1 1 calc R U . . . C4_3 C -0.2361(3) 0.41221(19) 0.45529(13) 0.0452(8) Uani 1 1 d . . . . . H4_3 H -0.277714 0.444405 0.471213 0.054 Uiso 1 1 calc R U . . . C5_3 C -0.1183(3) 0.42027(18) 0.46417(13) 0.0436(7) Uani 1 1 d . . . . . H5_3 H -0.079264 0.458238 0.486384 0.052 Uiso 1 1 calc R U . . . C6_3 C -0.0563(3) 0.37350(16) 0.44099(11) 0.0344(6) Uani 1 1 d . . . . . C7_3 C -0.3044(2) 0.24983(16) 0.36579(10) 0.0298(5) Uani 1 1 d . . . . . C8_3 C -0.3313(2) 0.25380(16) 0.31632(11) 0.0318(6) Uani 1 1 d . . . . . C9_3 C -0.3981(3) 0.19790(19) 0.28668(11) 0.0394(7) Uani 1 1 d . . . . . H9_3 H -0.414810 0.199542 0.252951 0.047 Uiso 1 1 calc R U . . . C10_3 C -0.4403(3) 0.14041(19) 0.30502(14) 0.0436(8) Uani 1 1 d . . . . . C11_3 C -0.4188(3) 0.13973(18) 0.35450(14) 0.0415(7) Uani 1 1 d . . . . . H11_3 H -0.451328 0.101721 0.367689 0.050 Uiso 1 1 calc R U . . . C12_3 C -0.3503(3) 0.19377(17) 0.38555(12) 0.0355(6) Uani 1 1 d . . . . . C13_3 C -0.2932(3) 0.31706(19) 0.29520(12) 0.0411(7) Uani 1 1 d . . . . . H13A_3 H -0.297097 0.305211 0.260279 0.062 Uiso 1 1 calc R U . . . H13B_3 H -0.214630 0.334087 0.309993 0.062 Uiso 1 1 calc R U . . . H13C_3 H -0.342931 0.353137 0.301535 0.062 Uiso 1 1 calc R U . . . C14_3 C -0.5038(4) 0.0781(2) 0.27209(18) 0.0646(12) Uani 1 1 d . . . . . H14A_3 H -0.536473 0.092364 0.241370 0.097 Uiso 1 1 calc R U . . . H14B_3 H -0.565015 0.058033 0.287334 0.097 Uiso 1 1 calc R U . . . H14C_3 H -0.451208 0.043596 0.266169 0.097 Uiso 1 1 calc R U . . . C15_3 C -0.3251(4) 0.1890(2) 0.43870(13) 0.0513(9) Uani 1 1 d . . . . . H15A_3 H -0.356418 0.143458 0.444813 0.077 Uiso 1 1 calc R U . . . H15B_3 H -0.359829 0.225255 0.456532 0.077 Uiso 1 1 calc R U . . . H15C_3 H -0.242492 0.195053 0.449391 0.077 Uiso 1 1 calc R U . . . C16_3 C 0.0715(3) 0.38453(17) 0.45232(12) 0.0399(7) Uani 1 1 d . . . . . C17_3 C 0.1322(3) 0.42755(17) 0.42756(14) 0.0453(8) Uani 1 1 d . . . . . C18_3 C 0.2523(3) 0.4348(2) 0.43741(16) 0.0553(10) Uani 1 1 d . . . . . H18_3 H 0.294256 0.464467 0.420524 0.066 Uiso 1 1 calc R U . . . C19_3 C 0.3102(3) 0.3994(2) 0.47129(15) 0.0571(11) Uani 1 1 d . . . . . C20_3 C 0.2474(3) 0.3596(3) 0.49681(14) 0.0561(10) Uani 1 1 d . . . . . H20_3 H 0.286355 0.336231 0.520777 0.067 Uiso 1 1 calc R U . . . C21_3 C 0.1287(3) 0.3520(2) 0.48891(13) 0.0465(8) Uani 1 1 d . . . . . C22_3 C 0.0726(4) 0.4672(2) 0.39070(18) 0.0608(11) Uani 1 1 d . . . . . H22A_3 H 0.129033 0.491453 0.375043 0.091 Uiso 1 1 calc R U . . . H22B_3 H 0.029797 0.500965 0.406689 0.091 Uiso 1 1 calc R U . . . H22C_3 H 0.020073 0.434947 0.366370 0.091 Uiso 1 1 calc R U . . . C23_3 C 0.4384(4) 0.4041(3) 0.4789(2) 0.0821(17) Uani 1 1 d . . . . . H23A_3 H 0.462048 0.360766 0.464407 0.123 Uiso 1 1 calc R U . . . H23B_3 H 0.467993 0.411762 0.513618 0.123 Uiso 1 1 calc R U . . . H23C_3 H 0.468477 0.442687 0.463780 0.123 Uiso 1 1 calc R U . . . C24_3 C 0.0652(4) 0.3097(3) 0.51940(16) 0.0637(11) Uani 1 1 d . . . . . H24A_3 H 0.006785 0.276549 0.498465 0.096 Uiso 1 1 calc R U . . . H24B_3 H 0.028831 0.340415 0.540980 0.096 Uiso 1 1 calc R U . . . H24C_3 H 0.118442 0.284505 0.538633 0.096 Uiso 1 1 calc R U . . . C25_3 C 0.1947(3) 0.32378(18) 0.31855(11) 0.0355(6) Uani 1 1 d . . . . . C26_3 C 0.2354(3) 0.3870(2) 0.30639(13) 0.0439(7) Uani 1 1 d . . . . . H26_3 H 0.183819 0.414664 0.290835 0.053 Uiso 1 1 calc R U . . . C27_3 C 0.3502(3) 0.4099(2) 0.31672(14) 0.0525(9) Uani 1 1 d . . . . . H27_3 H 0.377510 0.453049 0.308192 0.063 Uiso 1 1 calc R U . . . C28_3 C 0.4252(3) 0.3697(3) 0.33949(14) 0.0585(11) Uani 1 1 d . . . . . H28_3 H 0.504101 0.385506 0.346803 0.070 Uiso 1 1 calc R U . . . C29_3 C 0.3862(3) 0.3074(3) 0.35154(14) 0.0552(10) Uani 1 1 d . . . . . H29_3 H 0.438423 0.280163 0.367245 0.066 Uiso 1 1 calc R U . . . C30_3 C 0.2707(3) 0.2832(2) 0.34101(13) 0.0436(7) Uani 1 1 d . . . . . H30_3 H 0.244210 0.239595 0.349087 0.052 Uiso 1 1 calc R U . . . C31_3 C 0.0300(3) 0.08979(16) 0.34986(13) 0.0387(7) Uani 1 1 d . . . . . C32_3 C 0.0853(4) 0.0665(3) 0.38979(17) 0.0664(12) Uani 1 1 d . . . . . H32_3 H 0.054797 0.071480 0.419009 0.080 Uiso 1 1 calc R U . . . C33_3 C 0.1844(5) 0.0361(3) 0.3883(2) 0.0844(17) Uani 1 1 d . . . . . H33_3 H 0.223142 0.021832 0.416681 0.101 Uiso 1 1 calc R U . . . C34_3 C 0.2275(5) 0.0262(3) 0.3462(3) 0.0834(18) Uani 1 1 d . . . . . H34_3 H 0.296673 0.006001 0.345065 0.100 Uiso 1 1 calc R U . . . C35_3 C 0.1678(6) 0.0464(3) 0.3050(3) 0.098(2) Uani 1 1 d . . . . . H35_3 H 0.194575 0.037729 0.275117 0.118 Uiso 1 1 calc R U . . . C36_3 C 0.0700(5) 0.0788(2) 0.30680(18) 0.0682(14) Uani 1 1 d . . . . . H36_3 H 0.030940 0.093303 0.278567 0.082 Uiso 1 1 calc R U . . . Te1_4 Te 0.44378(2) 0.21109(2) 0.69818(2) 0.04291(6) Uani 1 1 d . . . . . Te2_4 Te 0.59530(2) 0.36662(2) 0.64867(2) 0.04791(7) Uani 1 1 d . . . . . As1_4 As 0.46507(3) 0.25200(2) 0.61555(2) 0.03164(7) Uani 1 1 d . . . . . C1_4 C 0.5623(2) 0.18675(14) 0.58678(10) 0.0288(5) Uani 1 1 d . . . . . C2_4 C 0.6819(3) 0.18914(15) 0.59496(10) 0.0300(6) Uani 1 1 d . . . . . C3_4 C 0.7335(3) 0.13953(17) 0.56865(12) 0.0385(7) Uani 1 1 d . . . . . H3_4 H 0.813966 0.140244 0.574738 0.046 Uiso 1 1 calc R U . . . C4_4 C 0.6702(3) 0.08925(17) 0.53386(13) 0.0427(7) Uani 1 1 d . . . . . H4_4 H 0.706838 0.056216 0.516010 0.051 Uiso 1 1 calc R U . . . C5_4 C 0.5532(3) 0.08781(16) 0.52550(12) 0.0380(7) Uani 1 1 d . . . . . H5_4 H 0.509641 0.054141 0.501113 0.046 Uiso 1 1 calc R U . . . C6_4 C 0.4979(3) 0.13462(15) 0.55202(11) 0.0321(6) Uani 1 1 d . . . . . C7_4 C 0.7596(2) 0.24402(16) 0.62866(11) 0.0316(6) Uani 1 1 d . . . . . C8_4 C 0.7918(3) 0.23638(16) 0.67757(11) 0.0331(6) Uani 1 1 d . . . . . C9_4 C 0.8665(3) 0.28854(19) 0.70731(12) 0.0404(7) Uani 1 1 d . . . . . H9_4 H 0.886555 0.284564 0.740581 0.048 Uiso 1 1 calc R U . . . C10_4 C 0.9122(3) 0.34572(19) 0.68963(14) 0.0436(7) Uani 1 1 d . . . . . C11_4 C 0.8846(3) 0.35006(18) 0.64078(13) 0.0403(7) Uani 1 1 d . . . . . H11_4 H 0.918727 0.388072 0.628111 0.048 Uiso 1 1 calc R U . . . C12_4 C 0.8084(3) 0.30050(17) 0.60966(11) 0.0349(6) Uani 1 1 d . . . . . C13_4 C 0.7501(3) 0.17285(19) 0.69775(13) 0.0421(7) Uani 1 1 d . . . . . H13A_4 H 0.670159 0.158529 0.683718 0.063 Uiso 1 1 calc R U . . . H13B_4 H 0.756985 0.183333 0.732892 0.063 Uiso 1 1 calc R U . . . H13C_4 H 0.795999 0.135318 0.689763 0.063 Uiso 1 1 calc R U . . . C14_4 C 0.9879(4) 0.4034(2) 0.72290(17) 0.0632(11) Uani 1 1 d . . . . . H14A_4 H 1.048320 0.421306 0.706349 0.095 Uiso 1 1 calc R U . . . H14B_4 H 1.021878 0.385506 0.752021 0.095 Uiso 1 1 calc R U . . . H14C_4 H 0.942497 0.440743 0.731901 0.095 Uiso 1 1 calc R U . . . C15_4 C 0.7773(3) 0.3089(2) 0.55719(13) 0.0485(8) Uani 1 1 d . . . . . H15A_4 H 0.808193 0.272987 0.537253 0.073 Uiso 1 1 calc R U . . . H15B_4 H 0.809260 0.354670 0.551865 0.073 Uiso 1 1 calc R U . . . H15C_4 H 0.694266 0.304399 0.548327 0.073 Uiso 1 1 calc R U . . . C16_4 C 0.3704(3) 0.12627(16) 0.54275(12) 0.0369(6) Uani 1 1 d . . . . . C17_4 C 0.3104(3) 0.08037(17) 0.56616(12) 0.0407(7) Uani 1 1 d . . . . . C18_4 C 0.1921(3) 0.0732(2) 0.55718(14) 0.0498(9) Uani 1 1 d . . . . . H18_4 H 0.151336 0.042062 0.573417 0.060 Uiso 1 1 calc R U . . . C19_4 C 0.1321(3) 0.1104(2) 0.52519(14) 0.0554(10) Uani 1 1 d . . . . . C20_4 C 0.1934(3) 0.1537(2) 0.50059(14) 0.0540(9) Uani 1 1 d . . . . . H20_4 H 0.153459 0.178708 0.477991 0.065 Uiso 1 1 calc R U . . . C21_4 C 0.3116(3) 0.1614(2) 0.50813(13) 0.0471(8) Uani 1 1 d . . . . . C22_4 C 0.3717(4) 0.03681(19) 0.60024(14) 0.0495(9) Uani 1 1 d . . . . . H22A_4 H 0.414794 0.005341 0.582362 0.074 Uiso 1 1 calc R U . . . H22B_4 H 0.315898 0.009770 0.614625 0.074 Uiso 1 1 calc R U . . . H22C_4 H 0.423988 0.067096 0.625823 0.074 Uiso 1 1 calc R U . . . C23_4 C 0.0035(4) 0.1045(3) 0.51774(18) 0.0786(16) Uani 1 1 d . . . . . H23A_4 H -0.026094 0.102602 0.483304 0.118 Uiso 1 1 calc R U . . . H23B_4 H -0.021071 0.144874 0.535802 0.118 Uiso 1 1 calc R U . . . H23C_4 H -0.025714 0.062232 0.529270 0.118 Uiso 1 1 calc R U . . . C24_4 C 0.3755(4) 0.2051(3) 0.47803(18) 0.0649(12) Uani 1 1 d . . . . . H24A_4 H 0.414769 0.175282 0.457111 0.097 Uiso 1 1 calc R U . . . H24B_4 H 0.431445 0.239291 0.499385 0.097 Uiso 1 1 calc R U . . . H24C_4 H 0.321623 0.229113 0.458141 0.097 Uiso 1 1 calc R U . . . C25_4 C 0.2673(3) 0.17808(18) 0.67797(11) 0.0350(6) Uani 1 1 d . . . . . C26_4 C 0.2247(3) 0.11505(19) 0.68919(12) 0.0441(8) Uani 1 1 d . . . . . H26_4 H 0.274590 0.086621 0.704949 0.053 Uiso 1 1 calc R U . . . C27_4 C 0.1085(4) 0.0933(2) 0.67734(15) 0.0562(10) Uani 1 1 d . . . . . H27_4 H 0.078910 0.049914 0.684837 0.067 Uiso 1 1 calc R U . . . C28_4 C 0.0363(3) 0.1352(3) 0.65456(14) 0.0572(11) Uani 1 1 d . . . . . H28_4 H -0.042788 0.120338 0.646279 0.069 Uiso 1 1 calc R U . . . C29_4 C 0.0781(3) 0.1980(3) 0.64389(13) 0.0525(9) Uani 1 1 d . . . . . H29_4 H 0.027762 0.226492 0.628513 0.063 Uiso 1 1 calc R U . . . C30_4 C 0.1936(3) 0.2200(2) 0.65545(12) 0.0409(7) Uani 1 1 d . . . . . H30_4 H 0.222337 0.263601 0.648031 0.049 Uiso 1 1 calc R U . . . C31_4 C 0.4480(3) 0.41656(15) 0.65808(13) 0.0367(6) Uani 1 1 d . . . . . C32_4 C 0.4368(3) 0.44791(19) 0.70326(13) 0.0432(7) Uani 1 1 d . . . . . H32_4 H 0.491990 0.443949 0.730426 0.052 Uiso 1 1 calc R U . . . C33_4 C 0.3456(4) 0.4851(2) 0.70915(17) 0.0576(10) Uani 1 1 d . . . . . H33_4 H 0.340234 0.508210 0.740106 0.069 Uiso 1 1 calc R U . . . C34_4 C 0.2623(4) 0.4887(2) 0.6704(2) 0.0618(12) Uani 1 1 d . . . . . H34_4 H 0.198049 0.512673 0.674702 0.074 Uiso 1 1 calc R U . . . C35_4 C 0.2735(5) 0.4574(3) 0.6257(2) 0.0843(18) Uani 1 1 d . . . . . H35_4 H 0.216386 0.459529 0.598850 0.101 Uiso 1 1 calc R U . . . C36_4 C 0.3668(5) 0.4228(3) 0.61932(17) 0.0742(15) Uani 1 1 d . . . . . H36_4 H 0.375129 0.403070 0.587838 0.089 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_1 0.06426(15) 0.03803(11) 0.03582(11) 0.00759(8) 0.00915(9) 0.01706(10) Te2_1 0.04042(12) 0.03537(11) 0.07829(16) 0.01955(10) 0.02652(11) 0.00566(9) As1_1 0.03569(17) 0.02990(15) 0.03912(17) 0.00945(13) 0.01268(13) 0.00494(13) C1_1 0.0367(15) 0.0292(13) 0.0321(14) 0.0039(11) 0.0099(12) -0.0001(11) C2_1 0.0364(15) 0.0342(14) 0.0295(13) 0.0027(11) 0.0091(11) 0.0030(12) C3_1 0.049(2) 0.0483(19) 0.0406(17) 0.0045(14) 0.0164(15) 0.0135(15) C4_1 0.054(2) 0.056(2) 0.052(2) 0.0040(17) 0.0285(18) 0.0058(17) C5_1 0.062(2) 0.0435(19) 0.0501(19) 0.0097(15) 0.0299(18) -0.0050(17) C6_1 0.0469(18) 0.0299(14) 0.0409(16) 0.0057(12) 0.0160(14) -0.0025(13) C7_1 0.0346(15) 0.0299(13) 0.0329(14) 0.0026(11) 0.0082(11) 0.0083(11) C8_1 0.0328(15) 0.0353(15) 0.0327(14) 0.0005(11) 0.0074(11) 0.0087(12) C9_1 0.0442(18) 0.0422(17) 0.0331(15) 0.0071(13) 0.0080(13) 0.0146(14) C10_1 0.051(2) 0.0343(16) 0.0507(19) 0.0164(14) 0.0183(15) 0.0160(14) C11_1 0.0452(19) 0.0280(14) 0.056(2) 0.0037(14) 0.0104(15) 0.0040(13) C12_1 0.0427(17) 0.0320(15) 0.0382(16) -0.0009(12) 0.0054(13) 0.0065(13) C13_1 0.0399(17) 0.0443(17) 0.0378(16) -0.0033(13) 0.0030(13) 0.0038(14) C14_1 0.079(3) 0.046(2) 0.068(3) 0.0255(19) 0.029(2) 0.015(2) C15_1 0.071(3) 0.0430(19) 0.0422(19) -0.0066(15) -0.0001(18) -0.0023(18) C16_1 0.059(2) 0.0315(15) 0.0426(17) 0.0116(13) 0.0212(15) 0.0012(14) C17_1 0.068(2) 0.0373(17) 0.0451(18) 0.0112(14) 0.0305(17) -0.0027(16) C18_1 0.088(3) 0.0307(16) 0.054(2) 0.0125(15) 0.034(2) 0.0025(18) C19_1 0.103(4) 0.044(2) 0.048(2) 0.0196(17) 0.034(2) 0.022(2) C20_1 0.096(4) 0.055(2) 0.0385(19) 0.0128(17) 0.012(2) 0.020(2) C21_1 0.079(3) 0.0410(19) 0.0426(19) 0.0079(15) 0.0112(18) 0.0061(18) C22_1 0.063(3) 0.045(2) 0.071(3) 0.0010(19) 0.019(2) -0.0121(18) C23_1 0.136(6) 0.058(3) 0.068(3) 0.026(2) 0.033(3) 0.041(3) C24_1 0.090(4) 0.053(2) 0.069(3) -0.007(2) -0.008(3) 0.015(2) C25_1 0.0486(18) 0.0329(15) 0.0316(14) 0.0017(12) 0.0082(13) 0.0107(13) C26_1 0.054(2) 0.0387(17) 0.0409(17) -0.0005(14) 0.0081(15) 0.0028(15) C27_1 0.083(3) 0.0352(17) 0.050(2) -0.0007(15) 0.019(2) 0.0017(18) C28_1 0.094(3) 0.0389(18) 0.0431(19) 0.0075(15) 0.016(2) 0.028(2) C29_1 0.065(3) 0.061(2) 0.0420(19) 0.0054(17) 0.0059(17) 0.031(2) C30_1 0.052(2) 0.0417(18) 0.0387(17) -0.0003(14) 0.0057(15) 0.0117(15) C31_1 0.0331(16) 0.0375(16) 0.0546(19) 0.0095(14) 0.0111(14) 0.0014(13) C32_1 0.062(3) 0.141(5) 0.054(3) 0.025(3) 0.014(2) 0.035(3) C33_1 0.053(3) 0.146(6) 0.088(4) 0.042(4) -0.001(3) 0.032(3) C34_1 0.037(2) 0.058(2) 0.112(4) 0.016(3) 0.013(2) 0.0096(18) C35_1 0.060(3) 0.049(2) 0.078(3) -0.006(2) 0.021(2) 0.0111(19) C36_1 0.051(2) 0.0392(17) 0.053(2) -0.0044(15) 0.0030(16) 0.0052(15) Te1_2 0.04675(12) 0.03253(10) 0.03248(10) 0.00555(7) 0.00355(8) 0.00951(8) Te2_2 0.03736(11) 0.02769(10) 0.06559(14) 0.00791(9) 0.01977(10) 0.00303(8) As1_2 0.03013(16) 0.02875(15) 0.03330(15) 0.00555(12) 0.00651(12) 0.00371(12) C1_2 0.0306(14) 0.0312(14) 0.0303(13) 0.0011(11) 0.0047(11) -0.0024(11) C2_2 0.0298(14) 0.0365(15) 0.0295(13) -0.0012(11) 0.0054(11) 0.0034(11) C3_2 0.0371(17) 0.0509(19) 0.0383(16) -0.0019(14) 0.0095(13) 0.0100(14) C4_2 0.0383(18) 0.059(2) 0.0398(17) -0.0055(15) 0.0155(14) -0.0011(15) C5_2 0.0462(19) 0.0454(18) 0.0362(16) 0.0013(13) 0.0139(14) -0.0111(15) C6_2 0.0370(16) 0.0326(14) 0.0344(15) -0.0004(12) 0.0063(12) -0.0064(12) C7_2 0.0326(15) 0.0328(14) 0.0332(14) 0.0014(11) 0.0075(11) 0.0104(11) C8_2 0.0349(16) 0.0349(15) 0.0414(16) 0.0000(12) 0.0064(13) 0.0094(12) C9_2 0.0432(18) 0.0326(15) 0.056(2) 0.0045(14) 0.0097(15) 0.0081(13) C10_2 0.052(2) 0.0425(18) 0.053(2) 0.0184(16) 0.0149(16) 0.0198(16) C11_2 0.0475(19) 0.0468(18) 0.0367(16) 0.0095(14) 0.0054(14) 0.0183(15) C12_2 0.0327(15) 0.0375(15) 0.0354(15) 0.0016(12) 0.0040(12) 0.0115(12) C13_2 0.057(2) 0.0413(18) 0.0431(18) -0.0073(14) 0.0036(16) 0.0013(16) C14_2 0.091(4) 0.059(3) 0.071(3) 0.033(2) 0.024(3) 0.015(2) C15_2 0.0378(17) 0.0457(18) 0.0394(16) -0.0026(14) -0.0023(13) 0.0072(14) C16_2 0.0503(19) 0.0355(16) 0.0345(15) 0.0080(12) 0.0127(14) -0.0059(14) C17_2 0.058(2) 0.0351(16) 0.0390(16) 0.0048(13) 0.0250(15) -0.0078(15) C18_2 0.078(3) 0.0326(16) 0.0474(19) 0.0071(14) 0.0298(19) -0.0002(17) C19_2 0.089(3) 0.045(2) 0.0443(19) 0.0160(16) 0.027(2) 0.019(2) C20_2 0.077(3) 0.058(2) 0.0413(19) 0.0115(17) 0.0061(19) 0.017(2) C21_2 0.068(3) 0.0438(19) 0.0384(17) 0.0080(14) 0.0054(16) 0.0006(17) C22_2 0.054(2) 0.047(2) 0.052(2) -0.0061(16) 0.0151(17) -0.0142(17) C23_2 0.130(5) 0.062(3) 0.062(3) 0.020(2) 0.031(3) 0.041(3) C24_2 0.074(3) 0.056(2) 0.060(3) -0.006(2) -0.014(2) 0.002(2) C25_2 0.0441(17) 0.0278(13) 0.0309(14) 0.0023(11) 0.0093(12) 0.0063(12) C26_2 0.056(2) 0.0377(17) 0.0406(17) -0.0008(13) 0.0132(15) -0.0039(15) C27_2 0.099(4) 0.0310(17) 0.051(2) -0.0012(15) 0.029(2) -0.0050(19) C28_2 0.115(4) 0.0345(18) 0.047(2) 0.0104(15) 0.026(2) 0.028(2) C29_2 0.077(3) 0.055(2) 0.0415(19) 0.0076(16) 0.0111(18) 0.034(2) C30_2 0.0487(19) 0.0385(16) 0.0372(16) 0.0016(13) 0.0044(14) 0.0123(14) C31_2 0.0310(15) 0.0310(14) 0.0469(17) 0.0014(12) 0.0116(13) 0.0003(11) C32_2 0.050(2) 0.074(3) 0.045(2) -0.0014(18) 0.0047(17) 0.009(2) C33_2 0.046(2) 0.090(3) 0.071(3) 0.012(3) -0.006(2) 0.014(2) C34_2 0.0321(19) 0.067(3) 0.108(4) -0.010(3) 0.011(2) 0.0115(18) C35_2 0.038(2) 0.106(4) 0.094(4) -0.052(3) 0.009(2) 0.011(2) C36_2 0.0337(18) 0.081(3) 0.058(2) -0.024(2) 0.0038(16) 0.0061(18) Te1_3 0.02748(10) 0.05542(13) 0.03622(10) 0.00674(9) 0.00465(7) -0.00272(8) Te2_3 0.03021(10) 0.02780(9) 0.06503(14) 0.00182(9) 0.01444(9) 0.00047(7) As1_3 0.02317(14) 0.02921(14) 0.03407(15) 0.00054(12) 0.00558(11) 0.00282(11) C1_3 0.0286(14) 0.0275(13) 0.0319(13) 0.0016(10) 0.0092(11) 0.0030(10) C2_3 0.0279(14) 0.0323(13) 0.0295(13) 0.0013(11) 0.0047(11) 0.0058(11) C3_3 0.0307(15) 0.0469(17) 0.0393(16) -0.0038(13) 0.0079(12) 0.0096(13) C4_3 0.0414(18) 0.0443(18) 0.0486(19) -0.0094(14) 0.0128(15) 0.0100(14) C5_3 0.0424(18) 0.0376(16) 0.0470(18) -0.0099(14) 0.0109(15) -0.0001(14) C6_3 0.0298(15) 0.0326(14) 0.0392(15) -0.0008(12) 0.0079(12) -0.0010(11) C7_3 0.0220(12) 0.0373(14) 0.0303(13) 0.0022(11) 0.0047(10) 0.0064(11) C8_3 0.0247(13) 0.0386(15) 0.0323(14) 0.0015(11) 0.0046(11) 0.0087(11) C9_3 0.0297(15) 0.0544(19) 0.0308(14) -0.0030(13) -0.0007(11) 0.0083(13) C10_3 0.0248(14) 0.0482(18) 0.0516(19) -0.0111(15) 0.0025(13) 0.0003(13) C11_3 0.0297(15) 0.0401(16) 0.0549(19) 0.0053(14) 0.0119(14) -0.0022(13) C12_3 0.0261(14) 0.0418(16) 0.0393(16) 0.0033(13) 0.0092(12) 0.0036(12) C13_3 0.0402(17) 0.0490(18) 0.0369(16) 0.0125(14) 0.0064(13) 0.0104(14) C14_3 0.044(2) 0.064(3) 0.073(3) -0.022(2) 0.0040(19) -0.0105(19) C15_3 0.050(2) 0.067(2) 0.0394(18) 0.0160(16) 0.0138(15) -0.0023(18) C16_3 0.0323(16) 0.0364(15) 0.0448(17) -0.0129(13) 0.0059(13) -0.0040(12) C17_3 0.0437(19) 0.0324(15) 0.057(2) -0.0103(14) 0.0165(16) -0.0046(13) C18_3 0.044(2) 0.050(2) 0.067(2) -0.0179(18) 0.0257(19) -0.0161(16) C19_3 0.0336(18) 0.071(3) 0.055(2) -0.0260(19) 0.0070(16) -0.0090(17) C20_3 0.0362(19) 0.082(3) 0.0418(18) -0.0123(18) 0.0007(15) -0.0008(18) C21_3 0.0350(17) 0.062(2) 0.0379(16) -0.0079(15) 0.0059(13) 0.0001(15) C22_3 0.069(3) 0.0370(18) 0.082(3) 0.0109(18) 0.030(2) 0.0021(18) C23_3 0.033(2) 0.115(4) 0.085(3) -0.021(3) 0.007(2) -0.013(2) C24_3 0.047(2) 0.093(3) 0.055(2) 0.020(2) 0.0126(18) 0.009(2) C25_3 0.0260(14) 0.0479(17) 0.0335(14) 0.0053(12) 0.0084(11) 0.0024(12) C26_3 0.0398(18) 0.0499(19) 0.0425(17) 0.0105(14) 0.0095(14) -0.0028(15) C27_3 0.046(2) 0.063(2) 0.048(2) 0.0071(17) 0.0172(16) -0.0132(17) C28_3 0.0286(17) 0.095(3) 0.047(2) 0.001(2) 0.0082(15) -0.0096(19) C29_3 0.0332(18) 0.087(3) 0.046(2) 0.0086(19) 0.0049(15) 0.0132(19) C30_3 0.0335(17) 0.057(2) 0.0429(17) 0.0121(15) 0.0088(13) 0.0071(15) C31_3 0.0394(17) 0.0259(13) 0.0533(19) 0.0055(13) 0.0150(14) 0.0035(12) C32_3 0.068(3) 0.080(3) 0.054(2) 0.004(2) 0.008(2) 0.031(2) C33_3 0.078(4) 0.088(4) 0.087(4) 0.010(3) -0.005(3) 0.042(3) C34_3 0.060(3) 0.055(3) 0.154(6) 0.036(3) 0.046(3) 0.033(2) C35_3 0.115(5) 0.097(4) 0.126(5) 0.059(4) 0.089(4) 0.067(4) C36_3 0.083(3) 0.070(3) 0.075(3) 0.035(2) 0.049(3) 0.040(3) Te1_4 0.03006(10) 0.06373(14) 0.03435(10) 0.00266(9) 0.00669(8) 0.00500(9) Te2_4 0.03524(11) 0.02923(10) 0.07755(16) -0.00548(10) 0.01480(10) 0.00192(8) As1_4 0.02736(15) 0.02898(15) 0.03858(16) -0.00032(12) 0.00865(12) 0.00423(12) C1_4 0.0305(14) 0.0268(12) 0.0304(13) 0.0042(10) 0.0098(11) 0.0022(10) C2_4 0.0311(14) 0.0290(13) 0.0316(13) 0.0049(11) 0.0103(11) 0.0032(11) C3_4 0.0342(16) 0.0435(17) 0.0394(16) 0.0028(13) 0.0101(13) 0.0098(13) C4_4 0.055(2) 0.0353(16) 0.0415(17) 0.0005(13) 0.0162(15) 0.0152(15) C5_4 0.0467(18) 0.0279(13) 0.0382(15) -0.0013(11) 0.0082(13) 0.0020(12) C6_4 0.0341(15) 0.0268(13) 0.0357(14) 0.0050(11) 0.0087(12) -0.0010(11) C7_4 0.0247(13) 0.0350(14) 0.0362(14) 0.0014(11) 0.0096(11) 0.0049(11) C8_4 0.0277(14) 0.0386(15) 0.0347(14) 0.0049(12) 0.0086(11) 0.0075(12) C9_4 0.0331(16) 0.0535(19) 0.0334(15) 0.0001(13) 0.0048(12) 0.0072(14) C10_4 0.0319(16) 0.0460(18) 0.0496(19) -0.0052(15) 0.0072(14) 0.0011(13) C11_4 0.0343(16) 0.0382(16) 0.0487(18) 0.0042(14) 0.0123(14) -0.0015(13) C12_4 0.0304(14) 0.0385(15) 0.0377(15) 0.0050(12) 0.0115(12) 0.0032(12) C13_4 0.0385(17) 0.0512(19) 0.0406(17) 0.0147(14) 0.0106(13) 0.0077(14) C14_4 0.048(2) 0.064(3) 0.066(3) -0.012(2) 0.0017(19) -0.0142(19) C15_4 0.050(2) 0.058(2) 0.0395(17) 0.0126(15) 0.0136(15) -0.0040(17) C16_4 0.0361(16) 0.0337(14) 0.0376(15) -0.0041(12) 0.0064(12) -0.0020(12) C17_4 0.0426(18) 0.0353(15) 0.0404(16) -0.0067(13) 0.0089(14) -0.0046(13) C18_4 0.0433(19) 0.055(2) 0.0458(19) -0.0111(16) 0.0166(15) -0.0153(16) C19_4 0.0354(18) 0.079(3) 0.0435(19) -0.0157(18) 0.0050(15) -0.0048(18) C20_4 0.0366(19) 0.078(3) 0.0448(19) 0.0031(18) 0.0026(15) 0.0084(18) C21_4 0.0400(18) 0.057(2) 0.0433(18) 0.0061(15) 0.0061(14) 0.0049(16) C22_4 0.060(2) 0.0361(17) 0.054(2) 0.0087(15) 0.0181(18) -0.0028(16) C23_4 0.036(2) 0.128(5) 0.062(3) -0.018(3) 0.0086(19) -0.003(2) C24_4 0.050(2) 0.084(3) 0.074(3) 0.042(2) 0.019(2) 0.019(2) C25_4 0.0273(14) 0.0480(17) 0.0313(14) 0.0032(12) 0.0102(11) 0.0057(12) C26_4 0.049(2) 0.0474(18) 0.0380(16) 0.0058(14) 0.0157(14) 0.0013(15) C27_4 0.059(2) 0.059(2) 0.049(2) -0.0025(17) 0.0268(18) -0.0150(19) C28_4 0.0337(18) 0.088(3) 0.0455(19) -0.0063(19) 0.0130(15) -0.0052(19) C29_4 0.0350(18) 0.085(3) 0.0390(17) 0.0042(18) 0.0078(14) 0.0171(18) C30_4 0.0349(16) 0.0536(19) 0.0379(16) 0.0087(14) 0.0121(13) 0.0103(14) C31_4 0.0362(16) 0.0249(13) 0.0488(17) 0.0033(12) 0.0065(13) 0.0046(11) C32_4 0.0352(17) 0.0491(19) 0.0461(18) 0.0071(15) 0.0098(14) 0.0024(14) C33_4 0.051(2) 0.057(2) 0.068(3) -0.0033(19) 0.027(2) 0.0037(18) C34_4 0.039(2) 0.0419(19) 0.108(4) 0.015(2) 0.015(2) 0.0153(16) C35_4 0.072(3) 0.083(4) 0.091(4) 0.012(3) -0.024(3) 0.036(3) C36_4 0.081(3) 0.085(3) 0.051(2) -0.007(2) -0.010(2) 0.038(3) 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 C25_1 Te1_1 As1_1 94.18(9) . . ? C31_1 Te2_1 As1_1 89.05(9) . . ? C1_1 As1_1 Te2_1 106.74(9) . . ? C1_1 As1_1 Te1_1 104.32(9) . . ? Te2_1 As1_1 Te1_1 97.752(14) . . ? C2_1 C1_1 C6_1 119.1(3) . . ? C2_1 C1_1 As1_1 128.9(2) . . ? C6_1 C1_1 As1_1 111.9(2) . . ? C3_1 C2_1 C1_1 119.6(3) . . ? C3_1 C2_1 C7_1 115.9(3) . . ? C1_1 C2_1 C7_1 124.5(3) . . ? C4_1 C3_1 C2_1 121.3(3) . . ? C4_1 C3_1 H3_1 119.3 . . ? C2_1 C3_1 H3_1 119.3 . . ? C5_1 C4_1 C3_1 119.2(3) . . ? C5_1 C4_1 H4_1 120.4 . . ? C3_1 C4_1 H4_1 120.4 . . ? C4_1 C5_1 C6_1 121.5(3) . . ? C4_1 C5_1 H5_1 119.3 . . ? C6_1 C5_1 H5_1 119.3 . . ? C5_1 C6_1 C1_1 119.3(3) . . ? C5_1 C6_1 C16_1 118.3(3) . . ? C1_1 C6_1 C16_1 122.3(3) . . ? C12_1 C7_1 C8_1 120.3(3) . . ? C12_1 C7_1 C2_1 118.9(3) . . ? C8_1 C7_1 C2_1 120.6(3) . . ? C9_1 C8_1 C7_1 118.7(3) . . ? C9_1 C8_1 C13_1 120.0(3) . . ? C7_1 C8_1 C13_1 121.2(3) . . ? C10_1 C9_1 C8_1 121.7(3) . . ? C10_1 C9_1 H9_1 119.1 . . ? C8_1 C9_1 H9_1 119.1 . . ? C11_1 C10_1 C9_1 118.4(3) . . ? C11_1 C10_1 C14_1 120.0(4) . . ? C9_1 C10_1 C14_1 121.5(4) . . ? C10_1 C11_1 C12_1 121.9(3) . . ? C10_1 C11_1 H11_1 119.0 . . ? C12_1 C11_1 H11_1 119.0 . . ? C11_1 C12_1 C7_1 118.6(3) . . ? C11_1 C12_1 C15_1 120.2(3) . . ? C7_1 C12_1 C15_1 121.2(3) . . ? C8_1 C13_1 H13A_1 109.5 . . ? C8_1 C13_1 H13B_1 109.5 . . ? H13A_1 C13_1 H13B_1 109.5 . . ? C8_1 C13_1 H13C_1 109.5 . . ? H13A_1 C13_1 H13C_1 109.5 . . ? H13B_1 C13_1 H13C_1 109.5 . . ? C10_1 C14_1 H14A_1 109.5 . . ? C10_1 C14_1 H14B_1 109.5 . . ? H14A_1 C14_1 H14B_1 109.5 . . ? C10_1 C14_1 H14C_1 109.5 . . ? H14A_1 C14_1 H14C_1 109.5 . . ? H14B_1 C14_1 H14C_1 109.5 . . ? C12_1 C15_1 H15A_1 109.5 . . ? C12_1 C15_1 H15B_1 109.5 . . ? H15A_1 C15_1 H15B_1 109.5 . . ? C12_1 C15_1 H15C_1 109.5 . . ? H15A_1 C15_1 H15C_1 109.5 . . ? H15B_1 C15_1 H15C_1 109.5 . . ? C21_1 C16_1 C17_1 119.6(4) . . ? C21_1 C16_1 C6_1 120.4(3) . . ? C17_1 C16_1 C6_1 119.9(4) . . ? C18_1 C17_1 C16_1 118.7(4) . . ? C18_1 C17_1 C22_1 119.9(4) . . ? C16_1 C17_1 C22_1 121.4(4) . . ? C19_1 C18_1 C17_1 122.1(4) . . ? C19_1 C18_1 H18_1 119.0 . . ? C17_1 C18_1 H18_1 119.0 . . ? C18_1 C19_1 C20_1 118.1(4) . . ? C18_1 C19_1 C23_1 121.3(5) . . ? C20_1 C19_1 C23_1 120.6(5) . . ? C19_1 C20_1 C21_1 121.8(5) . . ? C19_1 C20_1 H20_1 119.1 . . ? C21_1 C20_1 H20_1 119.1 . . ? C20_1 C21_1 C16_1 119.5(4) . . ? C20_1 C21_1 C24_1 119.9(4) . . ? C16_1 C21_1 C24_1 120.6(4) . . ? C17_1 C22_1 H22A_1 109.5 . . ? C17_1 C22_1 H22B_1 109.5 . . ? H22A_1 C22_1 H22B_1 109.5 . . ? C17_1 C22_1 H22C_1 109.5 . . ? H22A_1 C22_1 H22C_1 109.5 . . ? H22B_1 C22_1 H22C_1 109.5 . . ? C19_1 C23_1 H23A_1 109.5 . . ? C19_1 C23_1 H23B_1 109.5 . . ? H23A_1 C23_1 H23B_1 109.5 . . ? C19_1 C23_1 H23C_1 109.5 . . ? H23A_1 C23_1 H23C_1 109.5 . . ? H23B_1 C23_1 H23C_1 109.5 . . ? C21_1 C24_1 H24A_1 109.5 . . ? C21_1 C24_1 H24B_1 109.5 . . ? H24A_1 C24_1 H24B_1 109.5 . . ? C21_1 C24_1 H24C_1 109.5 . . ? H24A_1 C24_1 H24C_1 109.5 . . ? H24B_1 C24_1 H24C_1 109.5 . . ? C30_1 C25_1 C26_1 119.7(3) . . ? C30_1 C25_1 Te1_1 121.7(3) . . ? C26_1 C25_1 Te1_1 118.5(3) . . ? C27_1 C26_1 C25_1 119.6(4) . . ? C27_1 C26_1 H26_1 120.2 . . ? C25_1 C26_1 H26_1 120.2 . . ? C26_1 C27_1 C28_1 120.3(4) . . ? C26_1 C27_1 H27_1 119.8 . . ? C28_1 C27_1 H27_1 119.8 . . ? C29_1 C28_1 C27_1 120.2(4) . . ? C29_1 C28_1 H28_1 119.9 . . ? C27_1 C28_1 H28_1 119.9 . . ? C28_1 C29_1 C30_1 120.4(4) . . ? C28_1 C29_1 H29_1 119.8 . . ? C30_1 C29_1 H29_1 119.8 . . ? C25_1 C30_1 C29_1 119.6(4) . . ? C25_1 C30_1 H30_1 120.2 . . ? C29_1 C30_1 H30_1 120.2 . . ? C32_1 C31_1 C36_1 119.0(4) . . ? C32_1 C31_1 Te2_1 120.7(3) . . ? C36_1 C31_1 Te2_1 120.1(3) . . ? C31_1 C32_1 C33_1 120.8(5) . . ? C31_1 C32_1 H32_1 119.6 . . ? C33_1 C32_1 H32_1 119.6 . . ? C34_1 C33_1 C32_1 120.5(5) . . ? C34_1 C33_1 H33_1 119.7 . . ? C32_1 C33_1 H33_1 119.7 . . ? C33_1 C34_1 C35_1 119.3(4) . . ? C33_1 C34_1 H34_1 120.4 . . ? C35_1 C34_1 H34_1 120.4 . . ? C36_1 C35_1 C34_1 119.9(4) . . ? C36_1 C35_1 H35_1 120.1 . . ? C34_1 C35_1 H35_1 120.1 . . ? C35_1 C36_1 C31_1 120.4(4) . . ? C35_1 C36_1 H36_1 119.8 . . ? C31_1 C36_1 H36_1 119.8 . . ? C25_2 Te1_2 As1_2 95.74(8) . . ? C31_2 Te2_2 As1_2 88.15(9) . . ? C1_2 As1_2 Te2_2 106.31(9) . . ? C1_2 As1_2 Te1_2 104.97(8) . . ? Te2_2 As1_2 Te1_2 96.779(13) . . ? C2_2 C1_2 C6_2 119.2(3) . . ? C2_2 C1_2 As1_2 128.5(2) . . ? C6_2 C1_2 As1_2 112.1(2) . . ? C1_2 C2_2 C3_2 119.2(3) . . ? C1_2 C2_2 C7_2 124.6(3) . . ? C3_2 C2_2 C7_2 116.2(3) . . ? C4_2 C3_2 C2_2 121.6(3) . . ? C4_2 C3_2 H3_2 119.2 . . ? C2_2 C3_2 H3_2 119.2 . . ? C3_2 C4_2 C5_2 119.3(3) . . ? C3_2 C4_2 H4_2 120.4 . . ? C5_2 C4_2 H4_2 120.4 . . ? C4_2 C5_2 C6_2 121.2(3) . . ? C4_2 C5_2 H5_2 119.4 . . ? C6_2 C5_2 H5_2 119.4 . . ? C5_2 C6_2 C1_2 119.5(3) . . ? C5_2 C6_2 C16_2 118.6(3) . . ? C1_2 C6_2 C16_2 121.9(3) . . ? C8_2 C7_2 C12_2 120.3(3) . . ? C8_2 C7_2 C2_2 118.9(3) . . ? C12_2 C7_2 C2_2 120.6(3) . . ? C9_2 C8_2 C7_2 118.5(3) . . ? C9_2 C8_2 C13_2 120.3(3) . . ? C7_2 C8_2 C13_2 121.1(3) . . ? C10_2 C9_2 C8_2 122.0(3) . . ? C10_2 C9_2 H9_2 119.0 . . ? C8_2 C9_2 H9_2 119.0 . . ? C11_2 C10_2 C9_2 118.6(3) . . ? C11_2 C10_2 C14_2 120.6(4) . . ? C9_2 C10_2 C14_2 120.7(4) . . ? C10_2 C11_2 C12_2 121.5(3) . . ? C10_2 C11_2 H11_2 119.2 . . ? C12_2 C11_2 H11_2 119.2 . . ? C11_2 C12_2 C7_2 118.8(3) . . ? C11_2 C12_2 C15_2 119.6(3) . . ? C7_2 C12_2 C15_2 121.6(3) . . ? C8_2 C13_2 H13A_2 109.5 . . ? C8_2 C13_2 H13B_2 109.5 . . ? H13A_2 C13_2 H13B_2 109.5 . . ? C8_2 C13_2 H13C_2 109.5 . . ? H13A_2 C13_2 H13C_2 109.5 . . ? H13B_2 C13_2 H13C_2 109.5 . . ? C10_2 C14_2 H14A_2 109.5 . . ? C10_2 C14_2 H14B_2 109.5 . . ? H14A_2 C14_2 H14B_2 109.5 . . ? C10_2 C14_2 H14C_2 109.5 . . ? H14A_2 C14_2 H14C_2 109.5 . . ? H14B_2 C14_2 H14C_2 109.5 . . ? C12_2 C15_2 H15A_2 109.5 . . ? C12_2 C15_2 H15B_2 109.5 . . ? H15A_2 C15_2 H15B_2 109.5 . . ? C12_2 C15_2 H15C_2 109.5 . . ? H15A_2 C15_2 H15C_2 109.5 . . ? H15B_2 C15_2 H15C_2 109.5 . . ? C21_2 C16_2 C17_2 119.7(3) . . ? C21_2 C16_2 C6_2 120.8(3) . . ? C17_2 C16_2 C6_2 119.5(3) . . ? C18_2 C17_2 C16_2 118.4(4) . . ? C18_2 C17_2 C22_2 120.2(3) . . ? C16_2 C17_2 C22_2 121.4(4) . . ? C19_2 C18_2 C17_2 122.1(4) . . ? C19_2 C18_2 H18_2 118.9 . . ? C17_2 C18_2 H18_2 118.9 . . ? C18_2 C19_2 C20_2 118.2(4) . . ? C18_2 C19_2 C23_2 120.9(4) . . ? C20_2 C19_2 C23_2 120.9(5) . . ? C19_2 C20_2 C21_2 122.0(4) . . ? C19_2 C20_2 H20_2 119.0 . . ? C21_2 C20_2 H20_2 119.0 . . ? C20_2 C21_2 C16_2 119.4(4) . . ? C20_2 C21_2 C24_2 120.4(4) . . ? C16_2 C21_2 C24_2 120.2(4) . . ? C17_2 C22_2 H22A_2 109.5 . . ? C17_2 C22_2 H22B_2 109.5 . . ? H22A_2 C22_2 H22B_2 109.5 . . ? C17_2 C22_2 H22C_2 109.5 . . ? H22A_2 C22_2 H22C_2 109.5 . . ? H22B_2 C22_2 H22C_2 109.5 . . ? C19_2 C23_2 H23A_2 109.5 . . ? C19_2 C23_2 H23B_2 109.5 . . ? H23A_2 C23_2 H23B_2 109.5 . . ? C19_2 C23_2 H23C_2 109.5 . . ? H23A_2 C23_2 H23C_2 109.5 . . ? H23B_2 C23_2 H23C_2 109.5 . . ? C21_2 C24_2 H24A_2 109.5 . . ? C21_2 C24_2 H24B_2 109.5 . . ? H24A_2 C24_2 H24B_2 109.5 . . ? C21_2 C24_2 H24C_2 109.5 . . ? H24A_2 C24_2 H24C_2 109.5 . . ? H24B_2 C24_2 H24C_2 109.5 . . ? C30_2 C25_2 C26_2 119.8(3) . . ? C30_2 C25_2 Te1_2 121.4(2) . . ? C26_2 C25_2 Te1_2 118.8(3) . . ? C27_2 C26_2 C25_2 119.7(4) . . ? C27_2 C26_2 H26_2 120.1 . . ? C25_2 C26_2 H26_2 120.1 . . ? C28_2 C27_2 C26_2 120.6(4) . . ? C28_2 C27_2 H27_2 119.7 . . ? C26_2 C27_2 H27_2 119.7 . . ? C27_2 C28_2 C29_2 120.4(4) . . ? C27_2 C28_2 H28_2 119.8 . . ? C29_2 C28_2 H28_2 119.8 . . ? C28_2 C29_2 C30_2 119.9(4) . . ? C28_2 C29_2 H29_2 120.0 . . ? C30_2 C29_2 H29_2 120.0 . . ? C29_2 C30_2 C25_2 119.6(4) . . ? C29_2 C30_2 H30_2 120.2 . . ? C25_2 C30_2 H30_2 120.2 . . ? C32_2 C31_2 C36_2 119.2(4) . . ? C32_2 C31_2 Te2_2 121.1(3) . . ? C36_2 C31_2 Te2_2 119.6(3) . . ? C31_2 C32_2 C33_2 120.7(4) . . ? C31_2 C32_2 H32_2 119.7 . . ? C33_2 C32_2 H32_2 119.7 . . ? C34_2 C33_2 C32_2 120.4(4) . . ? C34_2 C33_2 H33_2 119.8 . . ? C32_2 C33_2 H33_2 119.8 . . ? C33_2 C34_2 C35_2 119.3(4) . . ? C33_2 C34_2 H34_2 120.3 . . ? C35_2 C34_2 H34_2 120.3 . . ? C36_2 C35_2 C34_2 120.3(4) . . ? C36_2 C35_2 H35_2 119.8 . . ? C34_2 C35_2 H35_2 119.8 . . ? C31_2 C36_2 C35_2 120.0(4) . . ? C31_2 C36_2 H36_2 120.0 . . ? C35_2 C36_2 H36_2 120.0 . . ? C25_3 Te1_3 As1_3 95.58(8) . . ? C31_3 Te2_3 As1_3 88.78(9) . . ? C1_3 As1_3 Te2_3 106.52(8) . . ? C1_3 As1_3 Te1_3 104.61(8) . . ? Te2_3 As1_3 Te1_3 97.345(13) . . ? C2_3 C1_3 C6_3 119.3(3) . . ? C2_3 C1_3 As1_3 128.5(2) . . ? C6_3 C1_3 As1_3 112.1(2) . . ? C3_3 C2_3 C1_3 119.1(3) . . ? C3_3 C2_3 C7_3 116.2(3) . . ? C1_3 C2_3 C7_3 124.7(3) . . ? C4_3 C3_3 C2_3 121.5(3) . . ? C4_3 C3_3 H3_3 119.2 . . ? C2_3 C3_3 H3_3 119.2 . . ? C5_3 C4_3 C3_3 119.3(3) . . ? C5_3 C4_3 H4_3 120.4 . . ? C3_3 C4_3 H4_3 120.4 . . ? C4_3 C5_3 C6_3 120.9(3) . . ? C4_3 C5_3 H5_3 119.5 . . ? C6_3 C5_3 H5_3 119.5 . . ? C5_3 C6_3 C1_3 120.0(3) . . ? C5_3 C6_3 C16_3 118.6(3) . . ? C1_3 C6_3 C16_3 121.4(3) . . ? C12_3 C7_3 C8_3 120.6(3) . . ? C12_3 C7_3 C2_3 118.9(3) . . ? C8_3 C7_3 C2_3 120.3(3) . . ? C9_3 C8_3 C7_3 118.5(3) . . ? C9_3 C8_3 C13_3 120.0(3) . . ? C7_3 C8_3 C13_3 121.5(3) . . ? C10_3 C9_3 C8_3 121.9(3) . . ? C10_3 C9_3 H9_3 119.0 . . ? C8_3 C9_3 H9_3 119.0 . . ? C9_3 C10_3 C11_3 118.5(3) . . ? C9_3 C10_3 C14_3 121.1(4) . . ? C11_3 C10_3 C14_3 120.3(4) . . ? C10_3 C11_3 C12_3 121.6(3) . . ? C10_3 C11_3 H11_3 119.2 . . ? C12_3 C11_3 H11_3 119.2 . . ? C7_3 C12_3 C11_3 118.6(3) . . ? C7_3 C12_3 C15_3 121.8(3) . . ? C11_3 C12_3 C15_3 119.5(3) . . ? C8_3 C13_3 H13A_3 109.5 . . ? C8_3 C13_3 H13B_3 109.5 . . ? H13A_3 C13_3 H13B_3 109.5 . . ? C8_3 C13_3 H13C_3 109.5 . . ? H13A_3 C13_3 H13C_3 109.5 . . ? H13B_3 C13_3 H13C_3 109.5 . . ? C10_3 C14_3 H14A_3 109.5 . . ? C10_3 C14_3 H14B_3 109.5 . . ? H14A_3 C14_3 H14B_3 109.5 . . ? C10_3 C14_3 H14C_3 109.5 . . ? H14A_3 C14_3 H14C_3 109.5 . . ? H14B_3 C14_3 H14C_3 109.5 . . ? C12_3 C15_3 H15A_3 109.5 . . ? C12_3 C15_3 H15B_3 109.5 . . ? H15A_3 C15_3 H15B_3 109.5 . . ? C12_3 C15_3 H15C_3 109.5 . . ? H15A_3 C15_3 H15C_3 109.5 . . ? H15B_3 C15_3 H15C_3 109.5 . . ? C17_3 C16_3 C21_3 120.1(3) . . ? C17_3 C16_3 C6_3 120.3(3) . . ? C21_3 C16_3 C6_3 119.5(3) . . ? C16_3 C17_3 C18_3 119.3(4) . . ? C16_3 C17_3 C22_3 121.2(4) . . ? C18_3 C17_3 C22_3 119.5(4) . . ? C19_3 C18_3 C17_3 121.1(4) . . ? C19_3 C18_3 H18_3 119.4 . . ? C17_3 C18_3 H18_3 119.4 . . ? C20_3 C19_3 C18_3 118.1(4) . . ? C20_3 C19_3 C23_3 121.5(5) . . ? C18_3 C19_3 C23_3 120.4(5) . . ? C19_3 C20_3 C21_3 122.6(4) . . ? C19_3 C20_3 H20_3 118.7 . . ? C21_3 C20_3 H20_3 118.7 . . ? C20_3 C21_3 C16_3 118.5(4) . . ? C20_3 C21_3 C24_3 119.9(4) . . ? C16_3 C21_3 C24_3 121.6(3) . . ? C17_3 C22_3 H22A_3 109.5 . . ? C17_3 C22_3 H22B_3 109.5 . . ? H22A_3 C22_3 H22B_3 109.5 . . ? C17_3 C22_3 H22C_3 109.5 . . ? H22A_3 C22_3 H22C_3 109.5 . . ? H22B_3 C22_3 H22C_3 109.5 . . ? C19_3 C23_3 H23A_3 109.5 . . ? C19_3 C23_3 H23B_3 109.5 . . ? H23A_3 C23_3 H23B_3 109.5 . . ? C19_3 C23_3 H23C_3 109.5 . . ? H23A_3 C23_3 H23C_3 109.5 . . ? H23B_3 C23_3 H23C_3 109.5 . . ? C21_3 C24_3 H24A_3 109.5 . . ? C21_3 C24_3 H24B_3 109.5 . . ? H24A_3 C24_3 H24B_3 109.5 . . ? C21_3 C24_3 H24C_3 109.5 . . ? H24A_3 C24_3 H24C_3 109.5 . . ? H24B_3 C24_3 H24C_3 109.5 . . ? C26_3 C25_3 C30_3 119.4(3) . . ? C26_3 C25_3 Te1_3 118.7(2) . . ? C30_3 C25_3 Te1_3 121.8(3) . . ? C27_3 C26_3 C25_3 120.6(4) . . ? C27_3 C26_3 H26_3 119.7 . . ? C25_3 C26_3 H26_3 119.7 . . ? C26_3 C27_3 C28_3 119.7(4) . . ? C26_3 C27_3 H27_3 120.1 . . ? C28_3 C27_3 H27_3 120.1 . . ? C29_3 C28_3 C27_3 120.3(4) . . ? C29_3 C28_3 H28_3 119.9 . . ? C27_3 C28_3 H28_3 119.9 . . ? C28_3 C29_3 C30_3 120.7(4) . . ? C28_3 C29_3 H29_3 119.7 . . ? C30_3 C29_3 H29_3 119.7 . . ? C25_3 C30_3 C29_3 119.3(4) . . ? C25_3 C30_3 H30_3 120.4 . . ? C29_3 C30_3 H30_3 120.4 . . ? C32_3 C31_3 C36_3 119.5(4) . . ? C32_3 C31_3 Te2_3 120.7(3) . . ? C36_3 C31_3 Te2_3 119.5(3) . . ? C31_3 C32_3 C33_3 121.0(5) . . ? C31_3 C32_3 H32_3 119.5 . . ? C33_3 C32_3 H32_3 119.5 . . ? C34_3 C33_3 C32_3 120.4(5) . . ? C34_3 C33_3 H33_3 119.8 . . ? C32_3 C33_3 H33_3 119.8 . . ? C33_3 C34_3 C35_3 118.4(4) . . ? C33_3 C34_3 H34_3 120.8 . . ? C35_3 C34_3 H34_3 120.8 . . ? C36_3 C35_3 C34_3 121.2(5) . . ? C36_3 C35_3 H35_3 119.4 . . ? C34_3 C35_3 H35_3 119.4 . . ? C31_3 C36_3 C35_3 119.3(5) . . ? C31_3 C36_3 H36_3 120.4 . . ? C35_3 C36_3 H36_3 120.4 . . ? C25_4 Te1_4 As1_4 94.14(8) . . ? C31_4 Te2_4 As1_4 89.17(8) . . ? C1_4 As1_4 Te1_4 104.36(8) . . ? C1_4 As1_4 Te2_4 106.67(8) . . ? Te1_4 As1_4 Te2_4 97.579(14) . . ? C2_4 C1_4 C6_4 119.2(3) . . ? C2_4 C1_4 As1_4 128.6(2) . . ? C6_4 C1_4 As1_4 112.1(2) . . ? C3_4 C2_4 C1_4 119.0(3) . . ? C3_4 C2_4 C7_4 116.6(3) . . ? C1_4 C2_4 C7_4 124.3(3) . . ? C4_4 C3_4 C2_4 121.6(3) . . ? C4_4 C3_4 H3_4 119.2 . . ? C2_4 C3_4 H3_4 119.2 . . ? C5_4 C4_4 C3_4 119.1(3) . . ? C5_4 C4_4 H4_4 120.5 . . ? C3_4 C4_4 H4_4 120.5 . . ? C4_4 C5_4 C6_4 121.3(3) . . ? C4_4 C5_4 H5_4 119.3 . . ? C6_4 C5_4 H5_4 119.3 . . ? C5_4 C6_4 C1_4 119.7(3) . . ? C5_4 C6_4 C16_4 117.6(3) . . ? C1_4 C6_4 C16_4 122.7(3) . . ? C12_4 C7_4 C8_4 120.3(3) . . ? C12_4 C7_4 C2_4 118.6(3) . . ? C8_4 C7_4 C2_4 120.9(3) . . ? C9_4 C8_4 C7_4 118.6(3) . . ? C9_4 C8_4 C13_4 119.9(3) . . ? C7_4 C8_4 C13_4 121.5(3) . . ? C10_4 C9_4 C8_4 121.8(3) . . ? C10_4 C9_4 H9_4 119.1 . . ? C8_4 C9_4 H9_4 119.1 . . ? C9_4 C10_4 C11_4 118.5(3) . . ? C9_4 C10_4 C14_4 120.9(4) . . ? C11_4 C10_4 C14_4 120.5(4) . . ? C10_4 C11_4 C12_4 122.1(3) . . ? C10_4 C11_4 H11_4 118.9 . . ? C12_4 C11_4 H11_4 118.9 . . ? C11_4 C12_4 C7_4 118.4(3) . . ? C11_4 C12_4 C15_4 120.3(3) . . ? C7_4 C12_4 C15_4 121.2(3) . . ? C8_4 C13_4 H13A_4 109.5 . . ? C8_4 C13_4 H13B_4 109.5 . . ? H13A_4 C13_4 H13B_4 109.5 . . ? C8_4 C13_4 H13C_4 109.5 . . ? H13A_4 C13_4 H13C_4 109.5 . . ? H13B_4 C13_4 H13C_4 109.5 . . ? C10_4 C14_4 H14A_4 109.5 . . ? C10_4 C14_4 H14B_4 109.5 . . ? H14A_4 C14_4 H14B_4 109.5 . . ? C10_4 C14_4 H14C_4 109.5 . . ? H14A_4 C14_4 H14C_4 109.5 . . ? H14B_4 C14_4 H14C_4 109.5 . . ? C12_4 C15_4 H15A_4 109.5 . . ? C12_4 C15_4 H15B_4 109.5 . . ? H15A_4 C15_4 H15B_4 109.5 . . ? C12_4 C15_4 H15C_4 109.5 . . ? H15A_4 C15_4 H15C_4 109.5 . . ? H15B_4 C15_4 H15C_4 109.5 . . ? C17_4 C16_4 C21_4 119.9(3) . . ? C17_4 C16_4 C6_4 120.0(3) . . ? C21_4 C16_4 C6_4 120.0(3) . . ? C16_4 C17_4 C18_4 119.3(4) . . ? C16_4 C17_4 C22_4 121.1(3) . . ? C18_4 C17_4 C22_4 119.5(3) . . ? C19_4 C18_4 C17_4 121.7(4) . . ? C19_4 C18_4 H18_4 119.1 . . ? C17_4 C18_4 H18_4 119.1 . . ? C18_4 C19_4 C20_4 118.1(4) . . ? C18_4 C19_4 C23_4 120.9(4) . . ? C20_4 C19_4 C23_4 121.0(5) . . ? C19_4 C20_4 C21_4 121.7(4) . . ? C19_4 C20_4 H20_4 119.1 . . ? C21_4 C20_4 H20_4 119.1 . . ? C20_4 C21_4 C16_4 119.0(4) . . ? C20_4 C21_4 C24_4 120.2(4) . . ? C16_4 C21_4 C24_4 120.8(3) . . ? C17_4 C22_4 H22A_4 109.5 . . ? C17_4 C22_4 H22B_4 109.5 . . ? H22A_4 C22_4 H22B_4 109.5 . . ? C17_4 C22_4 H22C_4 109.5 . . ? H22A_4 C22_4 H22C_4 109.5 . . ? H22B_4 C22_4 H22C_4 109.5 . . ? C19_4 C23_4 H23A_4 109.5 . . ? C19_4 C23_4 H23B_4 109.5 . . ? H23A_4 C23_4 H23B_4 109.5 . . ? C19_4 C23_4 H23C_4 109.5 . . ? H23A_4 C23_4 H23C_4 109.5 . . ? H23B_4 C23_4 H23C_4 109.5 . . ? C21_4 C24_4 H24A_4 109.5 . . ? C21_4 C24_4 H24B_4 109.5 . . ? H24A_4 C24_4 H24B_4 109.5 . . ? C21_4 C24_4 H24C_4 109.5 . . ? H24A_4 C24_4 H24C_4 109.5 . . ? H24B_4 C24_4 H24C_4 109.5 . . ? C26_4 C25_4 C30_4 119.8(3) . . ? C26_4 C25_4 Te1_4 119.0(3) . . ? C30_4 C25_4 Te1_4 121.1(3) . . ? C25_4 C26_4 C27_4 119.9(4) . . ? C25_4 C26_4 H26_4 120.1 . . ? C27_4 C26_4 H26_4 120.1 . . ? C28_4 C27_4 C26_4 119.6(4) . . ? C28_4 C27_4 H27_4 120.2 . . ? C26_4 C27_4 H27_4 120.2 . . ? C29_4 C28_4 C27_4 120.6(4) . . ? C29_4 C28_4 H28_4 119.7 . . ? C27_4 C28_4 H28_4 119.7 . . ? C28_4 C29_4 C30_4 120.2(4) . . ? C28_4 C29_4 H29_4 119.9 . . ? C30_4 C29_4 H29_4 119.9 . . ? C29_4 C30_4 C25_4 119.8(4) . . ? C29_4 C30_4 H30_4 120.1 . . ? C25_4 C30_4 H30_4 120.1 . . ? C36_4 C31_4 C32_4 118.8(4) . . ? C36_4 C31_4 Te2_4 121.2(3) . . ? C32_4 C31_4 Te2_4 119.8(3) . . ? C31_4 C32_4 C33_4 120.3(4) . . ? C31_4 C32_4 H32_4 119.9 . . ? C33_4 C32_4 H32_4 119.9 . . ? C34_4 C33_4 C32_4 120.5(4) . . ? C34_4 C33_4 H33_4 119.8 . . ? C32_4 C33_4 H33_4 119.8 . . ? C35_4 C34_4 C33_4 119.1(4) . . ? C35_4 C34_4 H34_4 120.5 . . ? C33_4 C34_4 H34_4 120.5 . . ? C34_4 C35_4 C36_4 120.6(4) . . ? C34_4 C35_4 H35_4 119.7 . . ? C36_4 C35_4 H35_4 119.7 . . ? C31_4 C36_4 C35_4 120.6(5) . . ? C31_4 C36_4 H36_4 119.7 . . ? C35_4 C36_4 H36_4 119.7 . . ? 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_1 C25_1 2.119(3) . ? Te1_1 As1_1 2.6028(4) . ? Te2_1 C31_1 2.129(3) . ? Te2_1 As1_1 2.6013(4) . ? As1_1 C1_1 1.987(3) . ? C1_1 C2_1 1.403(4) . ? C1_1 C6_1 1.413(4) . ? C2_1 C3_1 1.396(5) . ? C2_1 C7_1 1.503(4) . ? C3_1 C4_1 1.382(5) . ? C3_1 H3_1 0.9500 . ? C4_1 C5_1 1.376(6) . ? C4_1 H4_1 0.9500 . ? C5_1 C6_1 1.395(5) . ? C5_1 H5_1 0.9500 . ? C6_1 C16_1 1.492(5) . ? C7_1 C12_1 1.402(4) . ? C7_1 C8_1 1.402(4) . ? C8_1 C9_1 1.392(5) . ? C8_1 C13_1 1.504(5) . ? C9_1 C10_1 1.388(5) . ? C9_1 H9_1 0.9500 . ? C10_1 C11_1 1.382(5) . ? C10_1 C14_1 1.514(5) . ? C11_1 C12_1 1.392(5) . ? C11_1 H11_1 0.9500 . ? C12_1 C15_1 1.506(5) . ? C13_1 H13A_1 0.9800 . ? C13_1 H13B_1 0.9800 . ? C13_1 H13C_1 0.9800 . ? C14_1 H14A_1 0.9800 . ? C14_1 H14B_1 0.9800 . ? C14_1 H14C_1 0.9800 . ? C15_1 H15A_1 0.9800 . ? C15_1 H15B_1 0.9800 . ? C15_1 H15C_1 0.9800 . ? C16_1 C21_1 1.395(6) . ? C16_1 C17_1 1.409(5) . ? C17_1 C18_1 1.405(6) . ? C17_1 C22_1 1.489(7) . ? C18_1 C19_1 1.377(7) . ? C18_1 H18_1 0.9500 . ? C19_1 C20_1 1.390(7) . ? C19_1 C23_1 1.503(6) . ? C20_1 C21_1 1.393(6) . ? C20_1 H20_1 0.9500 . ? C21_1 C24_1 1.514(6) . ? C22_1 H22A_1 0.9800 . ? C22_1 H22B_1 0.9800 . ? C22_1 H22C_1 0.9800 . ? C23_1 H23A_1 0.9800 . ? C23_1 H23B_1 0.9800 . ? C23_1 H23C_1 0.9800 . ? C24_1 H24A_1 0.9800 . ? C24_1 H24B_1 0.9800 . ? C24_1 H24C_1 0.9800 . ? C25_1 C30_1 1.388(5) . ? C25_1 C26_1 1.402(5) . ? C26_1 C27_1 1.382(6) . ? C26_1 H26_1 0.9500 . ? C27_1 C28_1 1.383(7) . ? C27_1 H27_1 0.9500 . ? C28_1 C29_1 1.374(7) . ? C28_1 H28_1 0.9500 . ? C29_1 C30_1 1.393(5) . ? C29_1 H29_1 0.9500 . ? C30_1 H30_1 0.9500 . ? C31_1 C32_1 1.363(6) . ? C31_1 C36_1 1.383(5) . ? C32_1 C33_1 1.389(8) . ? C32_1 H32_1 0.9500 . ? C33_1 C34_1 1.356(9) . ? C33_1 H33_1 0.9500 . ? C34_1 C35_1 1.394(7) . ? C34_1 H34_1 0.9500 . ? C35_1 C36_1 1.383(6) . ? C35_1 H35_1 0.9500 . ? C36_1 H36_1 0.9500 . ? Te1_2 C25_2 2.114(3) . ? Te1_2 As1_2 2.6081(4) . ? Te2_2 C31_2 2.123(3) . ? Te2_2 As1_2 2.6059(4) . ? As1_2 C1_2 1.991(3) . ? C1_2 C2_2 1.401(4) . ? C1_2 C6_2 1.415(4) . ? C2_2 C3_2 1.402(4) . ? C2_2 C7_2 1.497(4) . ? C3_2 C4_2 1.376(5) . ? C3_2 H3_2 0.9500 . ? C4_2 C5_2 1.381(6) . ? C4_2 H4_2 0.9500 . ? C5_2 C6_2 1.395(5) . ? C5_2 H5_2 0.9500 . ? C6_2 C16_2 1.490(5) . ? C7_2 C8_2 1.405(4) . ? C7_2 C12_2 1.406(4) . ? C8_2 C9_2 1.391(5) . ? C8_2 C13_2 1.505(5) . ? C9_2 C10_2 1.387(6) . ? C9_2 H9_2 0.9500 . ? C10_2 C11_2 1.385(6) . ? C10_2 C14_2 1.513(5) . ? C11_2 C12_2 1.396(5) . ? C11_2 H11_2 0.9500 . ? C12_2 C15_2 1.505(5) . ? C13_2 H13A_2 0.9800 . ? C13_2 H13B_2 0.9800 . ? C13_2 H13C_2 0.9800 . ? C14_2 H14A_2 0.9800 . ? C14_2 H14B_2 0.9800 . ? C14_2 H14C_2 0.9800 . ? C15_2 H15A_2 0.9800 . ? C15_2 H15B_2 0.9800 . ? C15_2 H15C_2 0.9800 . ? C16_2 C21_2 1.400(5) . ? C16_2 C17_2 1.410(5) . ? C17_2 C18_2 1.402(6) . ? C17_2 C22_2 1.493(6) . ? C18_2 C19_2 1.381(7) . ? C18_2 H18_2 0.9500 . ? C19_2 C20_2 1.386(6) . ? C19_2 C23_2 1.503(6) . ? C20_2 C21_2 1.386(6) . ? C20_2 H20_2 0.9500 . ? C21_2 C24_2 1.515(6) . ? C22_2 H22A_2 0.9800 . ? C22_2 H22B_2 0.9800 . ? C22_2 H22C_2 0.9800 . ? C23_2 H23A_2 0.9800 . ? C23_2 H23B_2 0.9800 . ? C23_2 H23C_2 0.9800 . ? C24_2 H24A_2 0.9800 . ? C24_2 H24B_2 0.9800 . ? C24_2 H24C_2 0.9800 . ? C25_2 C30_2 1.395(5) . ? C25_2 C26_2 1.398(5) . ? C26_2 C27_2 1.379(6) . ? C26_2 H26_2 0.9500 . ? C27_2 C28_2 1.378(8) . ? C27_2 H27_2 0.9500 . ? C28_2 C29_2 1.381(7) . ? C28_2 H28_2 0.9500 . ? C29_2 C30_2 1.394(5) . ? C29_2 H29_2 0.9500 . ? C30_2 H30_2 0.9500 . ? C31_2 C32_2 1.373(5) . ? C31_2 C36_2 1.377(5) . ? C32_2 C33_2 1.388(7) . ? C32_2 H32_2 0.9500 . ? C33_2 C34_2 1.355(7) . ? C33_2 H33_2 0.9500 . ? C34_2 C35_2 1.390(7) . ? C34_2 H34_2 0.9500 . ? C35_2 C36_2 1.387(6) . ? C35_2 H35_2 0.9500 . ? C36_2 H36_2 0.9500 . ? Te1_3 C25_3 2.116(3) . ? Te1_3 As1_3 2.6098(4) . ? Te2_3 C31_3 2.123(3) . ? Te2_3 As1_3 2.6018(4) . ? As1_3 C1_3 1.995(3) . ? C1_3 C2_3 1.405(4) . ? C1_3 C6_3 1.412(4) . ? C2_3 C3_3 1.401(4) . ? C2_3 C7_3 1.499(4) . ? C3_3 C4_3 1.386(5) . ? C3_3 H3_3 0.9500 . ? C4_3 C5_3 1.383(5) . ? C4_3 H4_3 0.9500 . ? C5_3 C6_3 1.393(5) . ? C5_3 H5_3 0.9500 . ? C6_3 C16_3 1.503(4) . ? C7_3 C12_3 1.396(4) . ? C7_3 C8_3 1.401(4) . ? C8_3 C9_3 1.399(4) . ? C8_3 C13_3 1.502(5) . ? C9_3 C10_3 1.381(5) . ? C9_3 H9_3 0.9500 . ? C10_3 C11_3 1.386(5) . ? C10_3 C14_3 1.509(5) . ? C11_3 C12_3 1.402(5) . ? C11_3 H11_3 0.9500 . ? C12_3 C15_3 1.504(5) . ? C13_3 H13A_3 0.9800 . ? C13_3 H13B_3 0.9800 . ? C13_3 H13C_3 0.9800 . ? C14_3 H14A_3 0.9800 . ? C14_3 H14B_3 0.9800 . ? C14_3 H14C_3 0.9800 . ? C15_3 H15A_3 0.9800 . ? C15_3 H15B_3 0.9800 . ? C15_3 H15C_3 0.9800 . ? C16_3 C17_3 1.383(5) . ? C16_3 C21_3 1.403(5) . ? C17_3 C18_3 1.412(5) . ? C17_3 C22_3 1.506(6) . ? C18_3 C19_3 1.387(7) . ? C18_3 H18_3 0.9500 . ? C19_3 C20_3 1.374(6) . ? C19_3 C23_3 1.508(6) . ? C20_3 C21_3 1.394(5) . ? C20_3 H20_3 0.9500 . ? C21_3 C24_3 1.504(6) . ? C22_3 H22A_3 0.9800 . ? C22_3 H22B_3 0.9800 . ? C22_3 H22C_3 0.9800 . ? C23_3 H23A_3 0.9800 . ? C23_3 H23B_3 0.9800 . ? C23_3 H23C_3 0.9800 . ? C24_3 H24A_3 0.9800 . ? C24_3 H24B_3 0.9800 . ? C24_3 H24C_3 0.9800 . ? C25_3 C26_3 1.389(5) . ? C25_3 C30_3 1.391(5) . ? C26_3 C27_3 1.381(5) . ? C26_3 H26_3 0.9500 . ? C27_3 C28_3 1.382(7) . ? C27_3 H27_3 0.9500 . ? C28_3 C29_3 1.367(7) . ? C28_3 H28_3 0.9500 . ? C29_3 C30_3 1.395(5) . ? C29_3 H29_3 0.9500 . ? C30_3 H30_3 0.9500 . ? C31_3 C32_3 1.368(6) . ? C31_3 C36_3 1.375(5) . ? C32_3 C33_3 1.378(7) . ? C32_3 H32_3 0.9500 . ? C33_3 C34_3 1.366(8) . ? C33_3 H33_3 0.9500 . ? C34_3 C35_3 1.391(9) . ? C34_3 H34_3 0.9500 . ? C35_3 C36_3 1.383(7) . ? C35_3 H35_3 0.9500 . ? C36_3 H36_3 0.9500 . ? Te1_4 C25_4 2.122(3) . ? Te1_4 As1_4 2.6004(4) . ? Te2_4 C31_4 2.123(3) . ? Te2_4 As1_4 2.6010(4) . ? As1_4 C1_4 1.985(3) . ? C1_4 C2_4 1.409(4) . ? C1_4 C6_4 1.411(4) . ? C2_4 C3_4 1.395(4) . ? C2_4 C7_4 1.494(4) . ? C3_4 C4_4 1.385(5) . ? C3_4 H3_4 0.9500 . ? C4_4 C5_4 1.380(5) . ? C4_4 H4_4 0.9500 . ? C5_4 C6_4 1.389(4) . ? C5_4 H5_4 0.9500 . ? C6_4 C16_4 1.498(4) . ? C7_4 C12_4 1.405(4) . ? C7_4 C8_4 1.409(4) . ? C8_4 C9_4 1.397(5) . ? C8_4 C13_4 1.505(5) . ? C9_4 C10_4 1.381(5) . ? C9_4 H9_4 0.9500 . ? C10_4 C11_4 1.386(5) . ? C10_4 C14_4 1.511(5) . ? C11_4 C12_4 1.393(5) . ? C11_4 H11_4 0.9500 . ? C12_4 C15_4 1.507(5) . ? C13_4 H13A_4 0.9800 . ? C13_4 H13B_4 0.9800 . ? C13_4 H13C_4 0.9800 . ? C14_4 H14A_4 0.9800 . ? C14_4 H14B_4 0.9800 . ? C14_4 H14C_4 0.9800 . ? C15_4 H15A_4 0.9800 . ? C15_4 H15B_4 0.9800 . ? C15_4 H15C_4 0.9800 . ? C16_4 C17_4 1.389(5) . ? C16_4 C21_4 1.402(5) . ? C17_4 C18_4 1.390(5) . ? C17_4 C22_4 1.513(5) . ? C18_4 C19_4 1.385(7) . ? C18_4 H18_4 0.9500 . ? C19_4 C20_4 1.386(6) . ? C19_4 C23_4 1.512(6) . ? C20_4 C21_4 1.389(5) . ? C20_4 H20_4 0.9500 . ? C21_4 C24_4 1.515(5) . ? C22_4 H22A_4 0.9800 . ? C22_4 H22B_4 0.9800 . ? C22_4 H22C_4 0.9800 . ? C23_4 H23A_4 0.9800 . ? C23_4 H23B_4 0.9800 . ? C23_4 H23C_4 0.9800 . ? C24_4 H24A_4 0.9800 . ? C24_4 H24B_4 0.9800 . ? C24_4 H24C_4 0.9800 . ? C25_4 C26_4 1.383(5) . ? C25_4 C30_4 1.393(5) . ? C26_4 C27_4 1.394(6) . ? C26_4 H26_4 0.9500 . ? C27_4 C28_4 1.385(7) . ? C27_4 H27_4 0.9500 . ? C28_4 C29_4 1.368(7) . ? C28_4 H28_4 0.9500 . ? C29_4 C30_4 1.387(5) . ? C29_4 H29_4 0.9500 . ? C30_4 H30_4 0.9500 . ? C31_4 C36_4 1.376(6) . ? C31_4 C32_4 1.380(5) . ? C32_4 C33_4 1.383(6) . ? C32_4 H32_4 0.9500 . ? C33_4 C34_4 1.379(7) . ? C33_4 H33_4 0.9500 . ? C34_4 C35_4 1.367(8) . ? C34_4 H34_4 0.9500 . ? C35_4 C36_4 1.380(7) . ? C35_4 H35_4 0.9500 . ? C36_4 H36_4 0.9500 . ?