#------------------------------------------------------------------------------ #$Date: 2021-07-09 11:37:28 +0300 (Fri, 09 Jul 2021) $ #$Revision: 267423 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564080.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_1564080 loop_ _publ_author_name 'de Oliveira, Marcielli Indiara' 'Chuy, Gabriela Pereira' 'Vizzotto, Bruno Stefanello' 'Burrow, Robert Alan' 'Lang, Ernesto Schulz' 'dos Santos, Sailer Santos' _publ_section_title ; Synthesis, characterization and biological applications of bismuth(III) complexes with aroylthiourea ligands ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119871 _journal_paper_doi 10.1016/j.ica.2020.119871 _journal_volume 512 _journal_year 2020 _chemical_formula_sum 'C144 H183 Bi3 N24 O12 S12' _chemical_formula_weight 3453.79 _chemical_melting_point 383 _chemical_name_common 'bismuth(III) benzoyl-N,N-diethyltiourea' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 103.8078(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 71.6534(14) _cell_length_b 10.6297(4) _cell_length_c 21.2674(9) _cell_measurement_reflns_used 9994 _cell_measurement_temperature 297.(2) _cell_measurement_theta_max 26.5449 _cell_measurement_theta_min 2.3416 _cell_volume 15730.3(9) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2018)' _computing_data_collection 'APEX3 v2018.7-2 (Bruker AXS Inc., 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2018)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 924)' _computing_publication_material vim _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 297.(2) _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture Photon 100 diffractometer' _diffrn_measurement_method '0.5 \% \w & \f scans' _diffrn_radiation_monochromator 'Incoatec Montel two dimensional X ray optics' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0575 _diffrn_reflns_av_unetI/netI 0.0333 _diffrn_reflns_limit_h_max 102 _diffrn_reflns_limit_h_min -102 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 262421 _diffrn_reflns_theta_full 30.67 _diffrn_reflns_theta_max 30.67 _diffrn_reflns_theta_min 2.21 _diffrn_source 'microfocus X ray tube' _diffrn_source_type 'Incoatex I\mS High Brilliance' _exptl_absorpt_coefficient_mu 3.571 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.6938 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS (version 2016/2; Bruker, 2016) was used to perform the multi--scan absorption correction. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.458 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 7008 _exptl_crystal_size_max 0.478 _exptl_crystal_size_mid 0.247 _exptl_crystal_size_min 0.028 _refine_diff_density_max 1.740 _refine_diff_density_min -2.106 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.127 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1021 _refine_ls_number_reflns 24297 _refine_ls_number_restraints 756 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all 0.0752 _refine_ls_R_factor_gt 0.0451 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+63.9292P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0841 _refine_ls_wR_factor_ref 0.0920 _reflns_number_gt 17577 _reflns_number_total 24297 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-512-119871.cif _cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius ; _cod_database_code 1564080 _shelx_res_file ; TITL ESLM01_remedida_C2_c_a.res in C2/c ESLM01_remedida_C2_c_a.res created by SHELXL-2018/3 at 18:15:24 on 23-Oct-2019 REM Old TITL ESLM01_remedida_C2_c in C2/c REM SHELXT solution in C2/c REM R1 0.193, Rweak 0.018, Alpha 0.047, Orientation as input REM Formula found by SHELXT: C126 Bi3 N34 O20 S10 CELL 0.71073 71.6534 10.6297 21.26744 90.000 103.8078 90.000 ZERR 4.000 0.0014 0.0004 0.0009 0.000 0.0014 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H BI N O S UNIT 576 732 12 96 48 48 TEMP 23.950 L.S. 48 BOND $H ACTA CONF LIST 6 REM Obscured by the beam stop shadow OMIT -3 1 1 OMIT 3 1 1 FMAP 2 PLAN 20 HTAB REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y, -z+1/2 EQIV $2 x, y+1, z EQIV $3 x, y-1, z EQIV $4 -x+1, y-1, -z+1/2 HTAB C111 O7_$1 HTAB C113 S1 HTAB C312 S3 HTAB C313 S2_$2 HTAB N42 O3 HTAB C412 O4 HTAB C611 S5_$3 HTAB C711 N52_$4 HTAB C711 O7 HTAB C713 S5_$4 HTAB N72 O6 RIGU $C SIMU $C DFIX 0.89 N42 H42 DFIX 0.89 N72 H72 WGHT 0.014800 63.929199 FVAR 0.08526 BI1 3 0.324548 0.358790 0.303446 11.00000 0.04219 0.04022 = 0.04521 -0.00052 0.00929 -0.00075 S1 6 0.346927 0.166191 0.266096 11.00000 0.05553 0.08528 = 0.07167 -0.01834 0.01109 0.01196 O1 5 0.342092 0.270144 0.402200 11.00000 0.06972 0.08350 = 0.05641 0.01247 0.01363 0.02982 N11 4 0.383407 0.235814 0.306035 11.00000 0.05132 0.17730 = 0.09380 -0.01297 0.02717 -0.00159 N12 4 0.369878 0.178236 0.387440 11.00000 0.04933 0.07802 = 0.07348 0.00380 0.00890 0.00794 C11 1 0.367746 0.198146 0.324348 11.00000 0.04393 0.07793 = 0.07925 -0.01007 0.01421 0.00911 C12 1 0.356812 0.202336 0.419590 11.00000 0.04652 0.04872 = 0.06097 0.00197 0.00060 -0.00094 C111 1 0.401111 0.274194 0.356352 11.00000 0.05486 0.24647 = 0.14492 0.03196 0.03588 0.00247 AFIX 23 H11A 2 0.407991 0.339182 0.339114 11.00000 -1.20000 H11B 2 0.397495 0.307444 0.394237 11.00000 -1.20000 AFIX 0 C112 1 0.412751 0.169163 0.373187 11.00000 0.11551 0.28031 = 0.16897 -0.01212 0.00646 0.03090 AFIX 137 H11C 2 0.414300 0.127742 0.334642 11.00000 -1.50000 H11D 2 0.406904 0.112338 0.397897 11.00000 -1.50000 H11E 2 0.425097 0.194789 0.398664 11.00000 -1.50000 AFIX 0 C113 1 0.383245 0.276777 0.235381 11.00000 0.08004 0.37987 = 0.14909 -0.07450 0.05598 -0.03410 AFIX 23 H11F 2 0.370527 0.261923 0.208023 11.00000 -1.20000 H11G 2 0.385731 0.366447 0.235042 11.00000 -1.20000 AFIX 0 C114 1 0.395616 0.218999 0.211206 11.00000 0.17068 0.37819 = 0.18723 -0.13581 0.06561 -0.03272 AFIX 137 H11H 2 0.408310 0.246879 0.232294 11.00000 -1.50000 H11I 2 0.393191 0.236809 0.165720 11.00000 -1.50000 H11J 2 0.394607 0.130060 0.217508 11.00000 -1.50000 AFIX 0 C121 1 0.360282 0.148748 0.486368 11.00000 0.05965 0.05123 = 0.06106 0.00058 -0.00485 -0.00494 C122 1 0.346028 0.150549 0.518847 11.00000 0.08290 0.10474 = 0.06915 0.01638 0.00563 -0.01278 AFIX 43 H122 2 0.334167 0.185536 0.499283 11.00000 -1.20000 AFIX 0 C123 1 0.349018 0.100595 0.581006 11.00000 0.13688 0.13538 = 0.07010 0.01937 0.01375 -0.02320 AFIX 43 H123 2 0.339067 0.101196 0.602192 11.00000 -1.20000 AFIX 0 C124 1 0.365875 0.052307 0.610196 11.00000 0.17247 0.12808 = 0.07112 0.02544 -0.00666 0.00335 AFIX 43 H124 2 0.367663 0.018875 0.651619 11.00000 -1.20000 AFIX 0 C125 1 0.380956 0.051208 0.579316 11.00000 0.16054 0.11918 = 0.08178 0.01513 -0.02126 0.04888 AFIX 43 H125 2 0.392883 0.018802 0.600178 11.00000 -1.20000 AFIX 0 C126 1 0.377962 0.099094 0.516998 11.00000 0.09340 0.08844 = 0.07384 0.00401 -0.00921 0.02532 AFIX 43 H126 2 0.387892 0.097798 0.495720 11.00000 -1.20000 AFIX 0 S2 6 0.297419 0.220074 0.331451 11.00000 0.04896 0.05415 = 0.06225 0.00921 0.01234 -0.00218 O2 5 0.307875 0.288540 0.197290 11.00000 0.06075 0.05592 = 0.05090 -0.00886 0.01148 -0.01193 N21 4 0.262000 0.287617 0.272915 11.00000 0.04494 0.06519 = 0.06251 -0.00503 0.01327 -0.00297 N22 4 0.278605 0.208548 0.203583 11.00000 0.04444 0.07511 = 0.06787 -0.02245 0.01233 -0.00555 C21 1 0.278423 0.244634 0.263018 11.00000 0.04184 0.04468 = 0.06588 -0.00453 0.01094 -0.00590 C22 1 0.293439 0.219462 0.177109 11.00000 0.05592 0.04695 = 0.05327 -0.00658 0.00731 0.00461 C211 1 0.259568 0.341817 0.333857 11.00000 0.05613 0.09121 = 0.07667 -0.00770 0.02205 0.00433 AFIX 23 H21A 2 0.250323 0.409972 0.324221 11.00000 -1.20000 H21B 2 0.271727 0.376929 0.357406 11.00000 -1.20000 AFIX 0 C212 1 0.252874 0.247678 0.375840 11.00000 0.09089 0.12473 = 0.10501 0.01234 0.03826 -0.00126 AFIX 137 H21C 2 0.241205 0.209155 0.351997 11.00000 -1.50000 H21D 2 0.250561 0.289106 0.413369 11.00000 -1.50000 H21E 2 0.262558 0.184296 0.389126 11.00000 -1.50000 AFIX 0 C213 1 0.244944 0.293536 0.217851 11.00000 0.04260 0.10286 = 0.08189 -0.00134 0.00772 0.00343 AFIX 23 H21F 2 0.233414 0.285150 0.233868 11.00000 -1.20000 H21G 2 0.245300 0.223793 0.188747 11.00000 -1.20000 AFIX 0 C214 1 0.244132 0.415855 0.181018 11.00000 0.07833 0.13720 = 0.11386 0.03630 -0.00159 0.01785 AFIX 137 H21H 2 0.255510 0.424284 0.164986 11.00000 -1.50000 H21I 2 0.243350 0.484933 0.209354 11.00000 -1.50000 H21J 2 0.233021 0.416016 0.145326 11.00000 -1.50000 AFIX 0 C221 1 0.292434 0.148774 0.115855 11.00000 0.06227 0.04982 = 0.05415 -0.00847 0.00717 -0.00040 C222 1 0.308356 0.143080 0.090182 11.00000 0.07057 0.06342 = 0.06416 -0.00835 0.02064 0.00366 AFIX 43 H222 2 0.319644 0.183664 0.110955 11.00000 -1.20000 AFIX 0 C223 1 0.307558 0.077166 0.033650 11.00000 0.09491 0.08536 = 0.07114 -0.01221 0.03325 0.01054 AFIX 43 H223 2 0.318330 0.074214 0.016472 11.00000 -1.20000 AFIX 0 C224 1 0.291233 0.016532 0.002770 11.00000 0.11517 0.08680 = 0.06429 -0.02427 0.01313 0.00724 AFIX 43 H224 2 0.290953 -0.028668 -0.034885 11.00000 -1.20000 AFIX 0 C225 1 0.275101 0.022075 0.027290 11.00000 0.09538 0.10141 = 0.07940 -0.03939 0.00394 -0.01619 AFIX 43 H225 2 0.263869 -0.018550 0.006030 11.00000 -1.20000 AFIX 0 C226 1 0.275707 0.088209 0.083536 11.00000 0.05840 0.08524 = 0.07859 -0.02737 0.00812 -0.00947 AFIX 43 H226 2 0.264808 0.092303 0.099997 11.00000 -1.20000 AFIX 0 S3 6 0.299944 0.556547 0.242914 11.00000 0.07583 0.04730 = 0.04538 0.00297 0.00572 0.00368 O3 5 0.321369 0.489873 0.392578 11.00000 0.04818 0.05632 = 0.04340 -0.00296 0.00656 0.00680 N31 4 0.309623 0.783057 0.293292 11.00000 0.13291 0.04145 = 0.06695 0.00323 0.04578 -0.01267 N32 4 0.299378 0.648210 0.360189 11.00000 0.05673 0.04476 = 0.05344 0.00413 0.01925 0.00478 C31 1 0.303870 0.669188 0.303125 11.00000 0.06398 0.04278 = 0.05362 0.00764 0.01885 0.00532 C32 1 0.306616 0.554878 0.397421 11.00000 0.04919 0.04211 = 0.03977 -0.00472 0.00898 -0.00404 C311 1 0.318468 0.823470 0.230648 11.00000 0.16546 0.07668 = 0.14691 -0.02961 -0.01115 0.02630 AFIX 23 H31A 2 0.327978 0.889989 0.240871 11.00000 -1.20000 H31B 2 0.323530 0.752455 0.211351 11.00000 -1.20000 AFIX 0 C312 1 0.301774 0.862758 0.195832 11.00000 0.12844 0.15148 = 0.18206 -0.01637 0.05912 0.02199 AFIX 137 H31C 2 0.292800 0.794166 0.188606 11.00000 -1.50000 H31D 2 0.303310 0.893808 0.154978 11.00000 -1.50000 H31E 2 0.297032 0.928972 0.218506 11.00000 -1.50000 AFIX 0 C313 1 0.312775 0.879282 0.343651 11.00000 0.12726 0.04102 = 0.08788 -0.00946 0.04938 -0.00516 AFIX 23 H31F 2 0.303612 0.867337 0.370132 11.00000 -1.20000 H31G 2 0.310453 0.961478 0.323488 11.00000 -1.20000 AFIX 0 C314 1 0.332906 0.875853 0.386566 11.00000 0.11229 0.10305 = 0.11053 -0.03412 0.04425 -0.03352 AFIX 137 H31H 2 0.342061 0.883936 0.360401 11.00000 -1.50000 H31I 2 0.334906 0.797400 0.409557 11.00000 -1.50000 H31J 2 0.334530 0.944046 0.416987 11.00000 -1.50000 AFIX 0 C321 1 0.297718 0.523642 0.452039 11.00000 0.05786 0.05818 = 0.04085 -0.00115 0.00985 -0.01038 C322 1 0.284988 0.605852 0.470750 11.00000 0.06696 0.07277 = 0.06296 -0.01044 0.02827 -0.01219 AFIX 43 H322 2 0.281796 0.681485 0.448841 11.00000 -1.20000 AFIX 0 C323 1 0.277077 0.575275 0.521858 11.00000 0.09109 0.11043 = 0.08095 -0.02420 0.04780 -0.02890 AFIX 43 H323 2 0.268897 0.631792 0.535229 11.00000 -1.20000 AFIX 0 C324 1 0.281165 0.462683 0.552958 11.00000 0.11257 0.12644 = 0.06389 -0.00720 0.04221 -0.04124 AFIX 43 H324 2 0.275609 0.442281 0.586930 11.00000 -1.20000 AFIX 0 C325 1 0.293429 0.379684 0.534258 11.00000 0.13030 0.10020 = 0.06514 0.02474 0.03089 -0.02103 AFIX 43 H325 2 0.296158 0.302792 0.555308 11.00000 -1.20000 AFIX 0 C326 1 0.301773 0.410817 0.483742 11.00000 0.09764 0.07405 = 0.05745 0.01280 0.02532 -0.00251 AFIX 43 H326 2 0.310181 0.354734 0.471278 11.00000 -1.20000 AFIX 0 BI2 3 0.500000 0.600340 0.250000 10.50000 0.08740 0.03960 = 0.04686 0.00000 0.00547 0.00000 S4 6 0.360884 0.542841 0.316760 11.00000 0.10236 0.08519 = 0.04975 -0.01602 0.02989 -0.03603 O4 5 0.388874 0.513469 0.507490 11.00000 0.05394 0.18510 = 0.07952 0.02768 0.01711 0.02762 N41 4 0.381477 0.704108 0.400087 11.00000 0.06138 0.09058 = 0.06485 -0.01487 0.01992 -0.02222 N42 4 0.360677 0.575553 0.440074 11.00000 0.04974 0.08087 = 0.04125 -0.00274 0.01126 -0.00720 H42 2 0.348554 0.551806 0.428715 11.00000 0.08160 C41 1 0.368517 0.611229 0.388809 11.00000 0.06357 0.07287 = 0.04700 -0.00628 0.01768 -0.00917 C42 1 0.371647 0.529242 0.498423 11.00000 0.05665 0.09364 = 0.04844 0.00120 0.00911 0.00258 C411 1 0.384451 0.789793 0.456241 11.00000 0.07912 0.11236 = 0.08758 -0.04119 0.02048 -0.03125 AFIX 23 H41A 2 0.375566 0.767228 0.482380 11.00000 -1.20000 H41B 2 0.381467 0.874983 0.440729 11.00000 -1.20000 AFIX 0 C412 1 0.404632 0.786850 0.498236 11.00000 0.08567 0.19842 = 0.12420 -0.06118 -0.00090 -0.04621 AFIX 137 H41C 2 0.408456 0.701178 0.508204 11.00000 -1.50000 H41D 2 0.405063 0.831992 0.537653 11.00000 -1.50000 H41E 2 0.413227 0.825506 0.475592 11.00000 -1.50000 AFIX 0 C413 1 0.391390 0.742285 0.349768 11.00000 0.07727 0.10924 = 0.08638 -0.00928 0.03312 -0.03492 AFIX 23 H41F 2 0.404211 0.771241 0.370622 11.00000 -1.20000 H41G 2 0.392707 0.669348 0.323757 11.00000 -1.20000 AFIX 0 C414 1 0.381371 0.842295 0.306836 11.00000 0.16043 0.10216 = 0.12184 0.02452 0.05943 -0.01231 AFIX 137 H41H 2 0.388521 0.862687 0.275349 11.00000 -1.50000 H41I 2 0.380289 0.915700 0.332023 11.00000 -1.50000 H41J 2 0.368770 0.813730 0.285135 11.00000 -1.50000 AFIX 0 C421 1 0.360945 0.508043 0.549064 11.00000 0.05641 0.07246 = 0.03926 -0.00347 0.00454 0.00384 C422 1 0.344624 0.571866 0.551310 11.00000 0.06908 0.08257 = 0.05100 0.00157 0.01444 0.01027 AFIX 43 H422 2 0.339610 0.630591 0.519320 11.00000 -1.20000 AFIX 0 C423 1 0.335441 0.550516 0.600404 11.00000 0.07392 0.09927 = 0.05948 -0.01082 0.02551 0.00603 AFIX 43 H423 2 0.324147 0.593242 0.600858 11.00000 -1.20000 AFIX 0 C424 1 0.342917 0.467037 0.648048 11.00000 0.11119 0.09317 = 0.05269 -0.00613 0.03124 -0.00446 AFIX 43 H424 2 0.336840 0.453185 0.681486 11.00000 -1.20000 AFIX 0 C425 1 0.359409 0.403317 0.646789 11.00000 0.12359 0.10362 = 0.05205 0.01957 0.01988 0.01168 AFIX 43 H425 2 0.364525 0.346607 0.679689 11.00000 -1.20000 AFIX 0 C426 1 0.368575 0.422117 0.597240 11.00000 0.09173 0.09971 = 0.05264 0.00916 0.01158 0.02480 AFIX 43 H426 2 0.379689 0.377727 0.596302 11.00000 -1.20000 AFIX 0 S5 6 0.474733 0.764332 0.177321 11.00000 0.07040 0.05888 = 0.07727 0.01444 0.00412 0.00571 O5 5 0.483144 0.676400 0.325941 11.00000 0.06304 0.09138 = 0.07054 0.01555 0.01479 0.01661 N51 4 0.438315 0.707975 0.171036 11.00000 0.05525 0.08103 = 0.09156 0.00194 -0.01552 -0.00476 N52 4 0.454715 0.770081 0.271472 11.00000 0.05130 0.07521 = 0.08483 -0.00454 0.00288 -0.00037 C51 1 0.454971 0.741422 0.210470 11.00000 0.06229 0.05011 = 0.08914 0.00407 -0.00709 0.00191 C52 1 0.469056 0.749865 0.322558 11.00000 0.05692 0.06378 = 0.07783 0.00781 0.01396 -0.00831 C511 1 0.420605 0.702033 0.196132 11.00000 0.06671 0.12052 = 0.12931 -0.00250 -0.00560 -0.01279 AFIX 23 H51A 2 0.421363 0.764903 0.229707 11.00000 -1.20000 H51B 2 0.409499 0.721148 0.161341 11.00000 -1.20000 AFIX 0 C512 1 0.418195 0.577739 0.222492 11.00000 0.09771 0.14594 = 0.20495 0.03161 0.03340 -0.01688 AFIX 137 H51C 2 0.419556 0.514307 0.191766 11.00000 -1.50000 H51D 2 0.405652 0.571780 0.230972 11.00000 -1.50000 H51E 2 0.427792 0.565484 0.262052 11.00000 -1.50000 AFIX 0 C513 1 0.436286 0.665482 0.104848 11.00000 0.09581 0.11761 = 0.10371 -0.01428 -0.02246 0.00564 AFIX 23 H51F 2 0.426589 0.600004 0.095470 11.00000 -1.20000 H51G 2 0.448356 0.628906 0.100896 11.00000 -1.20000 AFIX 0 C514 1 0.430826 0.767498 0.056090 11.00000 0.21249 0.22017 = 0.10140 0.02470 -0.02343 0.06779 AFIX 137 H51H 2 0.429825 0.733795 0.013536 11.00000 -1.50000 H51I 2 0.440452 0.832173 0.064588 11.00000 -1.50000 H51J 2 0.418673 0.802395 0.058665 11.00000 -1.50000 AFIX 0 C521 1 0.467755 0.814405 0.382926 11.00000 0.07309 0.07654 = 0.07948 0.01088 0.02834 -0.00198 C522 1 0.483243 0.811639 0.435254 11.00000 0.09678 0.11134 = 0.08382 -0.00309 0.01150 0.01440 AFIX 43 H522 2 0.494163 0.766519 0.432764 11.00000 -1.20000 AFIX 0 C523 1 0.482823 0.875296 0.491845 11.00000 0.15091 0.14851 = 0.07921 -0.01071 0.01228 0.01709 AFIX 43 H523 2 0.493515 0.873751 0.526670 11.00000 -1.20000 AFIX 0 C524 1 0.466907 0.939675 0.496577 11.00000 0.18632 0.13566 = 0.09703 0.00215 0.05814 0.01892 AFIX 43 H524 2 0.466594 0.980735 0.534926 11.00000 -1.20000 AFIX 0 C525 1 0.451660 0.944280 0.446250 11.00000 0.13202 0.11353 = 0.12505 0.00967 0.07678 0.02297 AFIX 43 H525 2 0.440865 0.990055 0.449466 11.00000 -1.20000 AFIX 0 C526 1 0.451791 0.880783 0.388701 11.00000 0.08574 0.09761 = 0.10186 0.01529 0.04119 0.00478 AFIX 43 H526 2 0.441018 0.883529 0.354192 11.00000 -1.20000 AFIX 0 PART 1 REM SAME S1 > C114 S6 6 0.468132 0.437349 0.272803 10.50000 0.08474 0.05216 = 0.06583 -0.01275 0.03513 -0.01061 O6 5 0.490581 0.458166 0.158750 10.50000 0.04714 0.06604 = 0.05471 -0.01387 0.01570 -0.00550 N61 4 0.463064 0.202207 0.230363 10.50000 0.05785 0.04763 = 0.03577 0.00681 0.00058 -0.00358 N62 4 0.462791 0.342795 0.151931 10.50000 0.06229 0.04828 = 0.04320 -0.00045 0.00471 -0.01220 C61 1 0.465399 0.319846 0.216382 10.50000 0.05631 0.04284 = 0.05328 0.00248 0.01581 -0.00785 C62 1 0.474432 0.416137 0.128751 10.50000 0.05112 0.04208 = 0.04481 -0.00698 0.01093 -0.00230 C611 1 0.459433 0.100823 0.183120 10.50000 0.07555 0.05270 = 0.07187 -0.00762 0.00594 -0.00492 AFIX 23 H61A 2 0.465942 0.025169 0.202386 10.50000 -1.20000 H61B 2 0.464544 0.123449 0.146330 10.50000 -1.20000 AFIX 0 C612 1 0.438286 0.075620 0.160615 10.50000 0.07947 0.08447 = 0.12901 -0.00455 -0.01120 -0.02027 AFIX 137 H61C 2 0.435992 0.019826 0.124078 10.50000 -1.50000 H61D 2 0.431602 0.153399 0.148300 10.50000 -1.50000 H61E 2 0.433731 0.037507 0.195065 10.50000 -1.50000 AFIX 0 C613 1 0.463582 0.161880 0.298659 10.50000 0.10156 0.06806 = 0.06542 0.01674 0.01928 -0.02031 AFIX 23 H61F 2 0.455283 0.089495 0.297820 10.50000 -1.20000 H61G 2 0.458809 0.229527 0.321150 10.50000 -1.20000 AFIX 0 C614 1 0.484342 0.127734 0.335396 10.50000 0.11440 0.11298 = 0.07750 0.04353 -0.02314 -0.03242 AFIX 137 H61H 2 0.489297 0.063811 0.311922 10.50000 -1.50000 H61I 2 0.484266 0.097025 0.377784 10.50000 -1.50000 H61J 2 0.492326 0.201207 0.339245 10.50000 -1.50000 AFIX 66 C621 1 0.467127 0.451194 0.059130 10.50000 0.06211 0.06536 = 0.04152 -0.00091 0.01610 -0.00270 C622 1 0.476930 0.542907 0.033225 10.50000 0.07935 0.11866 = 0.06840 0.01524 0.02500 -0.03185 AFIX 43 H622 2 0.487884 0.579978 0.058898 10.50000 -1.20000 AFIX 65 C623 1 0.470362 0.579212 -0.031053 10.50000 0.10303 0.15146 = 0.08520 0.05315 0.02020 -0.03097 AFIX 43 H623 2 0.476921 0.640575 -0.048385 10.50000 -1.20000 AFIX 65 C624 1 0.453990 0.523805 -0.069426 10.50000 0.11952 0.12593 = 0.06085 0.01456 0.01920 -0.00483 AFIX 43 H624 2 0.449595 0.548096 -0.112432 10.50000 -1.20000 AFIX 65 C625 1 0.444186 0.432092 -0.043521 10.50000 0.11461 0.11200 = 0.05017 0.00213 -0.01257 -0.02559 AFIX 43 H625 2 0.433232 0.395021 -0.069196 10.50000 -1.20000 AFIX 65 C626 1 0.450755 0.395785 0.020756 10.50000 0.07632 0.08392 = 0.05423 0.00544 -0.00435 -0.01874 AFIX 43 H626 2 0.444196 0.334423 0.038088 10.50000 -1.20000 AFIX 0 REM The disordered ligand is overlaid on the other part. REM I've separated them, putting the disordered part at a REM symmetry related position. PART 2 10.5 SAME S6 > C614 S7 6 0.529625 0.408569 0.308194 10.50000 0.10835 0.05843 = 0.05140 -0.01086 0.00093 0.01709 O7 5 0.558932 0.322511 0.189067 10.50000 0.06987 0.14050 = 0.11760 0.02180 0.03391 0.00599 N71 4 0.532786 0.183298 0.256540 10.50000 0.06530 0.04543 = 0.04221 -0.01119 -0.00481 0.00418 N72 4 0.527419 0.346194 0.185303 10.50000 0.06417 0.05526 = 0.04650 0.00094 0.01909 0.01763 H72 2 0.517267 0.395628 0.170294 10.50000 0.06340 C71 1 0.530006 0.303074 0.248832 10.50000 0.05046 0.05039 = 0.05547 -0.00374 0.00733 0.00378 C72 1 0.543017 0.361243 0.160466 10.50000 0.08937 0.06258 = 0.07453 0.00040 0.03134 0.00023 C711 1 0.530663 0.091048 0.204551 10.50000 0.08459 0.04991 = 0.07433 -0.01958 0.01347 0.00051 AFIX 23 H71A 2 0.538237 0.016911 0.220290 10.50000 -1.20000 H71B 2 0.535369 0.126242 0.169172 10.50000 -1.20000 AFIX 0 C712 1 0.509939 0.054972 0.180736 10.50000 0.08377 0.07503 = 0.08479 -0.02366 -0.00221 -0.00230 AFIX 137 H71C 2 0.508377 0.005300 0.142130 10.50000 -1.50000 H71D 2 0.502226 0.129587 0.171382 10.50000 -1.50000 H71E 2 0.505949 0.006938 0.213455 10.50000 -1.50000 AFIX 0 C713 1 0.537300 0.127448 0.323479 10.50000 0.09181 0.05532 = 0.07874 0.01559 0.00181 -0.00130 AFIX 23 H71F 2 0.531618 0.044335 0.321928 10.50000 -1.20000 H71G 2 0.531738 0.179554 0.351732 10.50000 -1.20000 AFIX 0 C714 1 0.559340 0.117800 0.351222 10.50000 0.08993 0.13516 = 0.10305 0.04445 -0.01072 -0.00522 AFIX 137 H71H 2 0.564782 0.063883 0.324064 10.50000 -1.50000 H71I 2 0.561906 0.083536 0.394198 10.50000 -1.50000 H71J 2 0.564968 0.200010 0.352568 10.50000 -1.50000 AFIX 66 C721 1 0.539686 0.424334 0.097307 10.50000 0.14982 0.06915 = 0.08248 0.00246 0.06551 0.01551 C722 1 0.522428 0.413884 0.050933 10.50000 0.18517 0.13170 = 0.05639 0.01005 0.04102 0.04613 AFIX 43 H72A 2 0.512476 0.365674 0.059405 10.50000 -1.20000 AFIX 65 C723 1 0.520044 0.475489 -0.008105 10.50000 0.25395 0.13064 = 0.08710 0.02486 0.07561 0.06649 AFIX 43 H72B 2 0.508497 0.468497 -0.039132 10.50000 -1.20000 AFIX 65 C724 1 0.534918 0.547543 -0.020769 10.50000 0.30052 0.13402 = 0.10925 0.03349 0.12669 0.06475 AFIX 43 H72C 2 0.533323 0.588761 -0.060269 10.50000 -1.20000 AFIX 65 C725 1 0.552176 0.557995 0.025605 10.50000 0.31193 0.11286 = 0.14801 0.01281 0.12443 -0.02683 AFIX 43 H72D 2 0.562128 0.606205 0.017131 10.50000 -1.20000 AFIX 65 C726 1 0.554560 0.496391 0.084642 10.50000 0.22706 0.09134 = 0.13209 -0.00465 0.11082 -0.02672 AFIX 43 H72E 2 0.566107 0.503383 0.115669 10.50000 -1.20000 AFIX 0 HKLF 4 REM ESLM01_remedida_C2_c_a.res in C2/c REM wR2 = 0.092027, GooF = S = 1.12734, Restrained GooF = 1.11595 for all data REM R1 = 0.045066 for 17577 Fo > 4sig(Fo) and 0.075169 for all 24297 data REM 1021 parameters refined using 756 restraints END WGHT 0.0146 64.0515 REM Instructions for potential hydrogen bonds HTAB C111 O7_$1 HTAB C113 S1 HTAB C312 S3 HTAB C313 S2_$2 HTAB N42 O3 HTAB C412 O4 HTAB C611 S5_$3 HTAB C711 N52_$4 HTAB C711 O7 HTAB C713 S5_$4 REM Highest difference peak 1.740, deepest hole -2.106, 1-sigma level 0.082 Q1 1 0.5055 0.5688 0.2369 11.00000 0.05 1.74 Q2 1 0.5067 0.6368 0.2654 11.00000 0.05 1.28 Q3 1 0.3243 0.4454 0.3034 11.00000 0.05 0.85 Q4 1 0.5000 0.1915 0.2500 10.50000 0.05 0.76 Q5 1 0.3250 0.8430 0.3052 11.00000 0.05 0.67 Q6 1 0.2989 -0.0974 -0.0334 11.00000 0.05 0.67 Q7 1 0.3221 0.8581 0.1948 11.00000 0.05 0.64 Q8 1 0.3038 0.8190 0.2221 11.00000 0.05 0.59 Q9 1 0.3842 0.1686 0.2387 11.00000 0.05 0.59 Q10 1 0.5089 0.0992 0.2621 11.00000 0.05 0.50 Q11 1 0.3238 0.3702 0.3293 11.00000 0.05 0.46 Q12 1 0.4023 0.3785 0.4088 11.00000 0.05 0.45 Q13 1 0.4092 0.3538 0.3878 11.00000 0.05 0.44 Q14 1 0.3432 0.1395 0.1302 11.00000 0.05 0.41 Q15 1 0.2986 0.8718 0.1824 11.00000 0.05 0.41 Q16 1 0.3986 0.2011 0.2058 11.00000 0.05 0.41 Q17 1 0.3436 -0.0650 0.6495 11.00000 0.05 0.40 Q18 1 0.3862 0.3205 0.2023 11.00000 0.05 0.40 Q19 1 0.5000 0.0376 0.2500 10.50000 0.05 0.39 Q20 1 0.4018 0.2687 0.3412 11.00000 0.05 0.36 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Bi Bi1 0.32455(2) 0.35879(2) 0.30345(2) 0.04273(4) Uani d . . . 1 . . S S1 0.34693(2) 0.16619(14) 0.26610(6) 0.0715(3) Uani d . . . 1 . . O O1 0.34209(5) 0.2701(3) 0.40220(15) 0.0701(9) Uani d . . . 1 . . N N11 0.38341(6) 0.2358(6) 0.3060(3) 0.1058(19) Uani d . . . 1 . . N N12 0.36988(5) 0.1782(4) 0.3874(2) 0.0679(10) Uani d . . . 1 . . C C11 0.36775(6) 0.1981(5) 0.3243(3) 0.0671(13) Uani d . . . 1 . . C C12 0.35681(6) 0.2023(4) 0.4196(2) 0.0541(10) Uani d U . . 1 . . C C111 0.40111(9) 0.2742(10) 0.3564(4) 0.147(4) Uani d U . . 1 . . H H11A 0.407991 0.339182 0.339114 0.176 Uiso calc U . R 1 . . H H11B 0.397495 0.307444 0.394237 0.176 Uiso calc U . R 1 . . C C112 0.41275(13) 0.1692(12) 0.3732(5) 0.193(5) Uani d U . . 1 . . H H11C 0.4143 0.127742 0.334642 0.289 Uiso calc U . R 1 . . H H11D 0.406904 0.112338 0.397897 0.289 Uiso calc U . R 1 . . H H11E 0.425097 0.194789 0.398664 0.289 Uiso calc U . R 1 . . C C113 0.38325(11) 0.2768(14) 0.2354(5) 0.198(6) Uani d U . . 1 . . H H11F 0.370527 0.261923 0.208023 0.238 Uiso calc U . R 1 . . H H11G 0.385731 0.366447 0.235042 0.238 Uiso calc U . R 1 . . C C114 0.39562(16) 0.2190(14) 0.2112(6) 0.242(7) Uani d U . . 1 . . H H11H 0.40831 0.246879 0.232294 0.362 Uiso calc U . R 1 . . H H11I 0.393191 0.236809 0.16572 0.362 Uiso calc U . R 1 . . H H11J 0.394607 0.13006 0.217508 0.362 Uiso calc U . R 1 . . C C121 0.36028(7) 0.1487(4) 0.4864(2) 0.0606(11) Uani d U . . 1 . . C C122 0.34603(9) 0.1505(6) 0.5188(3) 0.0877(16) Uani d U . . 1 . . H H122 0.334167 0.185536 0.499283 0.105 Uiso calc U . R 1 . . C C123 0.34902(12) 0.1006(7) 0.5810(3) 0.116(2) Uani d U . . 1 . . H H123 0.339067 0.101196 0.602192 0.139 Uiso calc U . R 1 . . C C124 0.36588(14) 0.0523(8) 0.6102(4) 0.130(3) Uani d U . . 1 . . H H124 0.367663 0.018875 0.651619 0.156 Uiso calc U . R 1 . . C C125 0.38096(13) 0.0512(8) 0.5793(3) 0.129(3) Uani d U . . 1 . . H H125 0.392883 0.018802 0.600178 0.155 Uiso calc U . R 1 . . C C126 0.37796(9) 0.0991(6) 0.5170(3) 0.0901(17) Uani d U . . 1 . . H H126 0.387892 0.097798 0.49572 0.108 Uiso calc U . R 1 . . S S2 0.29742(2) 0.22007(11) 0.33145(6) 0.0553(3) Uani d . . . 1 . . O O2 0.30787(4) 0.2885(3) 0.19729(13) 0.0562(7) Uani d . . . 1 . . N N21 0.26200(5) 0.2876(4) 0.27291(18) 0.0575(9) Uani d . . . 1 . . N N22 0.27861(5) 0.2085(4) 0.20358(19) 0.0627(10) Uani d . . . 1 . . C C21 0.27842(6) 0.2446(4) 0.2630(2) 0.0511(10) Uani d . . . 1 . . C C22 0.29344(6) 0.2195(4) 0.1771(2) 0.0530(10) Uani d U . . 1 . . C C211 0.25957(7) 0.3418(5) 0.3339(2) 0.0736(14) Uani d U . . 1 . . H H21A 0.250323 0.409972 0.324221 0.088 Uiso calc U . R 1 . . H H21B 0.271727 0.376929 0.357406 0.088 Uiso calc U . R 1 . . C C212 0.25287(9) 0.2477(7) 0.3758(3) 0.104(2) Uani d U . . 1 . . H H21C 0.241205 0.209155 0.351997 0.157 Uiso calc U . R 1 . . H H21D 0.250561 0.289106 0.413369 0.157 Uiso calc U . R 1 . . H H21E 0.262558 0.184296 0.389126 0.157 Uiso calc U . R 1 . . C C213 0.24494(6) 0.2935(6) 0.2179(3) 0.0770(14) Uani d U . . 1 . . H H21F 0.233414 0.28515 0.233868 0.092 Uiso calc U . R 1 . . H H21G 0.2453 0.223793 0.188747 0.092 Uiso calc U . R 1 . . C C214 0.24413(9) 0.4159(7) 0.1810(3) 0.114(2) Uani d U . . 1 . . H H21H 0.25551 0.424284 0.164986 0.171 Uiso calc U . R 1 . . H H21I 0.24335 0.484933 0.209354 0.171 Uiso calc U . R 1 . . H H21J 0.233021 0.416016 0.145326 0.171 Uiso calc U . R 1 . . C C221 0.29243(6) 0.1488(4) 0.1159(2) 0.0565(10) Uani d U . . 1 . . C C222 0.30836(7) 0.1431(5) 0.0902(2) 0.0653(11) Uani d U . . 1 . . H H222 0.319644 0.183664 0.110955 0.078 Uiso calc U . R 1 . . C C223 0.30756(9) 0.0772(5) 0.0336(3) 0.0815(15) Uani d U . . 1 . . H H223 0.31833 0.074214 0.016472 0.098 Uiso calc U . R 1 . . C C224 0.29123(10) 0.0165(6) 0.0028(3) 0.0902(17) Uani d U . . 1 . . H H224 0.290953 -0.028668 -0.034885 0.108 Uiso calc U . R 1 . . C C225 0.27510(9) 0.0221(6) 0.0273(3) 0.0949(18) Uani d U . . 1 . . H H225 0.263869 -0.01855 0.00603 0.114 Uiso calc U . R 1 . . C C226 0.27571(7) 0.0882(5) 0.0835(3) 0.0755(14) Uani d U . . 1 . . H H226 0.264808 0.092303 0.099997 0.091 Uiso calc U . R 1 . . S S3 0.29994(2) 0.55655(10) 0.24291(5) 0.0576(3) Uani d . . . 1 . . O O3 0.32137(4) 0.4899(3) 0.39258(12) 0.0500(6) Uani d . . . 1 . . N N31 0.30962(7) 0.7831(3) 0.2933(2) 0.0767(13) Uani d . . . 1 . . N N32 0.29938(5) 0.6482(3) 0.36019(16) 0.0506(8) Uani d . . . 1 . . C C31 0.30387(6) 0.6692(4) 0.3031(2) 0.0526(10) Uani d . . . 1 . . C C32 0.30662(6) 0.5549(4) 0.39742(17) 0.0440(8) Uani d U . . 1 . . C C311 0.31847(13) 0.8235(7) 0.2306(4) 0.138(3) Uani d U . . 1 . . H H31A 0.327978 0.889989 0.240871 0.165 Uiso calc U . R 1 . . H H31B 0.32353 0.752455 0.211351 0.165 Uiso calc U . R 1 . . C C312 0.30177(12) 0.8628(9) 0.1958(5) 0.150(3) Uani d U . . 1 . . H H31C 0.2928 0.794166 0.188606 0.225 Uiso calc U . R 1 . . H H31D 0.30331 0.893808 0.154978 0.225 Uiso calc U . R 1 . . H H31E 0.297032 0.928972 0.218506 0.225 Uiso calc U . R 1 . . C C313 0.31278(9) 0.8793(4) 0.3437(3) 0.0814(15) Uani d U . . 1 . . H H31F 0.303612 0.867337 0.370132 0.098 Uiso calc U . R 1 . . H H31G 0.310453 0.961478 0.323488 0.098 Uiso calc U . R 1 . . C C314 0.33291(10) 0.8759(6) 0.3866(3) 0.106(2) Uani d U . . 1 . . H H31H 0.342061 0.883936 0.360401 0.158 Uiso calc U . R 1 . . H H31I 0.334906 0.7974 0.409557 0.158 Uiso calc U . R 1 . . H H31J 0.33453 0.944046 0.416987 0.158 Uiso calc U . R 1 . . C C321 0.29772(6) 0.5236(4) 0.45204(19) 0.0526(9) Uani d U . . 1 . . C C322 0.28499(7) 0.6059(5) 0.4708(2) 0.0654(12) Uani d U . . 1 . . H H322 0.281796 0.681485 0.448841 0.078 Uiso calc U . R 1 . . C C323 0.27708(9) 0.5753(6) 0.5219(3) 0.0896(17) Uani d U . . 1 . . H H323 0.268897 0.631792 0.535229 0.107 Uiso calc U . R 1 . . C C324 0.28117(10) 0.4627(7) 0.5530(3) 0.0974(19) Uani d U . . 1 . . H H324 0.275609 0.442281 0.58693 0.117 Uiso calc U . R 1 . . C C325 0.29343(10) 0.3797(6) 0.5343(3) 0.0973(19) Uani d U . . 1 . . H H325 0.296158 0.302792 0.555308 0.117 Uiso calc U . R 1 . . C C326 0.30177(8) 0.4108(5) 0.4837(2) 0.0752(14) Uani d U . . 1 . . H H326 0.310181 0.354734 0.471278 0.09 Uiso calc U . R 1 . . Bi Bi2 0.5 0.60034(2) 0.25 0.05974(7) Uani d T P S 1 . . S S4 0.36088(2) 0.54284(14) 0.31676(6) 0.0771(4) Uani d . . . 1 . . O O4 0.38887(5) 0.5135(5) 0.50749(18) 0.1060(15) Uani d . . . 1 . . N N41 0.38148(6) 0.7041(4) 0.40009(19) 0.0714(11) Uani d . . . 1 . . N N42 0.36068(5) 0.5756(4) 0.44007(16) 0.0572(9) Uani d . . D 1 . . H H42 0.3486(3) 0.552(5) 0.429(2) 0.082(17) Uiso d . . D 1 . . C C41 0.36852(7) 0.6112(5) 0.3888(2) 0.0604(11) Uani d . . . 1 . . C C42 0.37165(7) 0.5292(5) 0.4984(2) 0.0668(12) Uani d U . . 1 . . C C411 0.38445(8) 0.7898(6) 0.4562(3) 0.0929(19) Uani d U . . 1 . . H H41A 0.375566 0.767228 0.48238 0.112 Uiso calc U . R 1 . . H H41B 0.381467 0.874983 0.440729 0.112 Uiso calc U . R 1 . . C C412 0.40463(9) 0.7869(9) 0.4982(4) 0.140(3) Uani d U . . 1 . . H H41C 0.408456 0.701178 0.508204 0.211 Uiso calc U . R 1 . . H H41D 0.405063 0.831992 0.537653 0.211 Uiso calc U . R 1 . . H H41E 0.413227 0.825506 0.475592 0.211 Uiso calc U . R 1 . . C C413 0.39139(8) 0.7423(6) 0.3498(3) 0.0887(17) Uani d U . . 1 . . H H41F 0.404211 0.771241 0.370622 0.106 Uiso calc U . R 1 . . H H41G 0.392707 0.669348 0.323757 0.106 Uiso calc U . R 1 . . C C414 0.38137(12) 0.8423(7) 0.3068(4) 0.124(3) Uani d U . . 1 . . H H41H 0.388521 0.862687 0.275349 0.186 Uiso calc U . R 1 . . H H41I 0.380289 0.9157 0.332023 0.186 Uiso calc U . R 1 . . H H41J 0.36877 0.81373 0.285135 0.186 Uiso calc U . R 1 . . C C421 0.36095(6) 0.5080(5) 0.54906(19) 0.0572(10) Uani d U . . 1 . . C C422 0.34462(7) 0.5719(5) 0.5513(2) 0.0675(12) Uani d U . . 1 . . H H422 0.33961 0.630591 0.51932 0.081 Uiso calc U . R 1 . . C C423 0.33544(8) 0.5505(6) 0.6004(2) 0.0759(14) Uani d U . . 1 . . H H423 0.324147 0.593242 0.600858 0.091 Uiso calc U . R 1 . . C C424 0.34292(9) 0.4670(6) 0.6480(2) 0.0837(15) Uani d U . . 1 . . H H424 0.33684 0.453185 0.681486 0.1 Uiso calc U . R 1 . . C C425 0.35941(10) 0.4033(6) 0.6468(3) 0.0933(18) Uani d U . . 1 . . H H425 0.364525 0.346607 0.679689 0.112 Uiso calc U . R 1 . . C C426 0.36857(9) 0.4221(6) 0.5972(2) 0.0823(16) Uani d U . . 1 . . H H426 0.379689 0.377727 0.596302 0.099 Uiso calc U . R 1 . . S S5 0.47473(2) 0.76433(12) 0.17732(7) 0.0711(3) Uani d . . . 1 . . O O5 0.48314(5) 0.6764(4) 0.32594(16) 0.0752(9) Uani d . . . 1 . . N N51 0.43832(6) 0.7080(4) 0.1710(2) 0.0815(13) Uani d . . . 1 . . N N52 0.45471(6) 0.7701(4) 0.2715(2) 0.0727(11) Uani d . . . 1 . . C C51 0.45497(7) 0.7414(4) 0.2105(3) 0.0714(14) Uani d . . . 1 . . C C52 0.46906(7) 0.7499(5) 0.3226(3) 0.0665(12) Uani d U . . 1 . . C C511 0.42060(9) 0.7020(7) 0.1961(4) 0.110(2) Uani d U . . 1 . . H H51A 0.421363 0.764903 0.229707 0.132 Uiso calc U . R 1 . . H H51B 0.409499 0.721148 0.161341 0.132 Uiso calc U . R 1 . . C C512 0.41819(11) 0.5777(8) 0.2225(5) 0.150(3) Uani d U . . 1 . . H H51C 0.419556 0.514307 0.191766 0.225 Uiso calc U . R 1 . . H H51D 0.405652 0.57178 0.230972 0.225 Uiso calc U . R 1 . . H H51E 0.427792 0.565484 0.262052 0.225 Uiso calc U . R 1 . . C C513 0.43629(10) 0.6655(7) 0.1048(3) 0.114(2) Uani d U . . 1 . . H H51F 0.426589 0.600004 0.09547 0.136 Uiso calc U . R 1 . . H H51G 0.448356 0.628906 0.100896 0.136 Uiso calc U . R 1 . . C C514 0.43083(15) 0.7675(10) 0.0561(4) 0.188(5) Uani d U . . 1 . . H H51H 0.429825 0.733795 0.013536 0.282 Uiso calc U . R 1 . . H H51I 0.440452 0.832173 0.064588 0.282 Uiso calc U . R 1 . . H H51J 0.418673 0.802395 0.058665 0.282 Uiso calc U . R 1 . . C C521 0.46775(8) 0.8144(5) 0.3829(3) 0.0747(13) Uani d U . . 1 . . C C522 0.48324(10) 0.8116(7) 0.4353(3) 0.0990(19) Uani d U . . 1 . . H H522 0.494163 0.766519 0.432764 0.119 Uiso calc U . R 1 . . C C523 0.48282(13) 0.8753(8) 0.4918(4) 0.129(3) Uani d U . . 1 . . H H523 0.493515 0.873751 0.52667 0.155 Uiso calc U . R 1 . . C C524 0.46691(15) 0.9397(9) 0.4966(4) 0.136(3) Uani d U . . 1 . . H H524 0.466594 0.980735 0.534926 0.163 Uiso calc U . R 1 . . C C525 0.45166(12) 0.9443(7) 0.4462(4) 0.116(2) Uani d U . . 1 . . H H525 0.440865 0.990055 0.449466 0.139 Uiso calc U . R 1 . . C C526 0.45179(9) 0.8808(6) 0.3887(3) 0.0919(17) Uani d U . . 1 . . H H526 0.441018 0.883529 0.354192 0.11 Uiso calc U . R 1 . . S S6 0.46813(4) 0.4373(2) 0.27280(12) 0.0647(6) Uani d . P D 0.5 A 1 O O6 0.49058(8) 0.4582(6) 0.1587(3) 0.0554(14) Uani d . P D 0.5 A 1 N N61 0.4631(3) 0.2022(10) 0.2304(10) 0.049(3) Uani d . P D 0.5 A 1 N N62 0.46279(10) 0.3428(6) 0.1519(3) 0.0526(16) Uani d . P D 0.5 A 1 C C61 0.46540(14) 0.3198(8) 0.2164(4) 0.050(2) Uani d . P D 0.5 A 1 C C62 0.47443(11) 0.4161(7) 0.1288(4) 0.0461(17) Uani d U P D 0.5 A 1 C C611 0.4594(4) 0.101(2) 0.1831(9) 0.069(5) Uani d U P D 0.5 A 1 H H61A 0.465942 0.025169 0.202386 0.082 Uiso calc U P R 0.5 A 1 H H61B 0.464544 0.123449 0.14633 0.082 Uiso calc U P R 0.5 A 1 C C612 0.4383(5) 0.076(3) 0.1606(17) 0.104(8) Uani d U P D 0.5 A 1 H H61C 0.435992 0.019826 0.124078 0.156 Uiso calc U P R 0.5 A 1 H H61D 0.431602 0.153399 0.1483 0.156 Uiso calc U P R 0.5 A 1 H H61E 0.433731 0.037507 0.195065 0.156 Uiso calc U P R 0.5 A 1 C C613 0.46358(18) 0.1619(11) 0.2987(5) 0.078(3) Uani d U P D 0.5 A 1 H H61F 0.455283 0.089495 0.29782 0.094 Uiso calc U P R 0.5 A 1 H H61G 0.458809 0.229527 0.32115 0.094 Uiso calc U P R 0.5 A 1 C C614 0.4843(2) 0.1277(14) 0.3354(7) 0.109(5) Uani d U P D 0.5 A 1 H H61H 0.489297 0.063811 0.311922 0.164 Uiso calc U P R 0.5 A 1 H H61I 0.484266 0.097025 0.377784 0.164 Uiso calc U P R 0.5 A 1 H H61J 0.492326 0.201207 0.339245 0.164 Uiso calc U P R 0.5 A 1 C C621 0.46713(9) 0.4512(7) 0.0591(2) 0.056(2) Uani d U P G 0.5 A 1 C C622 0.47693(11) 0.5429(9) 0.0332(4) 0.088(4) Uani d U P G 0.5 A 1 H H622 0.487884 0.579978 0.058898 0.105 Uiso calc U P R 0.5 A 1 C C623 0.47036(14) 0.5792(10) -0.0311(4) 0.114(6) Uani d U P G 0.5 A 1 H H623 0.476921 0.640575 -0.048385 0.136 Uiso calc U P R 0.5 A 1 C C624 0.45399(15) 0.5238(12) -0.0694(3) 0.102(5) Uani d U P G 0.5 A 1 H H624 0.449595 0.548096 -0.112432 0.123 Uiso calc U P R 0.5 A 1 C C625 0.44419(13) 0.4321(11) -0.0435(3) 0.098(5) Uani d U P G 0.5 A 1 H H625 0.433232 0.395021 -0.069196 0.117 Uiso calc U P R 0.5 A 1 C C626 0.45075(10) 0.3958(8) 0.0208(3) 0.075(3) Uani d U P G 0.5 A 1 H H626 0.444196 0.334423 0.038088 0.09 Uiso calc U P R 0.5 A 1 S S7 0.52962(5) 0.4086(2) 0.30819(12) 0.0758(8) Uani d . P D 0.5 A 2 O O7 0.55893(11) 0.3225(10) 0.1891(4) 0.107(3) Uani d . P D 0.5 A 2 N N71 0.5328(4) 0.1833(10) 0.2565(11) 0.054(4) Uani d . P D 0.5 A 2 N N72 0.52742(11) 0.3462(7) 0.1853(3) 0.0543(17) Uani d . P D 0.5 A 2 H H72 0.5173(8) 0.396(7) 0.170(4) 0.06(3) Uiso d . P D 0.5 B 2 C C71 0.53001(14) 0.3031(8) 0.2488(4) 0.053(2) Uani d . P D 0.5 A 2 C C72 0.54302(16) 0.3612(10) 0.1605(5) 0.074(3) Uani d U P D 0.5 A 2 C C711 0.53066(17) 0.0910(10) 0.2046(6) 0.071(3) Uani d U P D 0.5 A 2 H H71A 0.538237 0.016911 0.22029 0.085 Uiso calc U P R 0.5 A 2 H H71B 0.535369 0.126242 0.169172 0.085 Uiso calc U P R 0.5 A 2 C C712 0.50994(19) 0.0550(13) 0.1807(7) 0.085(4) Uani d U P D 0.5 A 2 H H71C 0.508377 0.0053 0.14213 0.127 Uiso calc U P R 0.5 A 2 H H71D 0.502226 0.129587 0.171382 0.127 Uiso calc U P R 0.5 A 2 H H71E 0.505949 0.006938 0.213455 0.127 Uiso calc U P R 0.5 A 2 C C713 0.5373(4) 0.127(2) 0.3235(9) 0.078(6) Uani d U P D 0.5 A 2 H H71F 0.531618 0.044335 0.321928 0.094 Uiso calc U P R 0.5 A 2 H H71G 0.531738 0.179554 0.351732 0.094 Uiso calc U P R 0.5 A 2 C C714 0.5593(4) 0.118(3) 0.3512(15) 0.115(10) Uani d U P D 0.5 A 2 H H71H 0.564782 0.063883 0.324064 0.173 Uiso calc U P R 0.5 A 2 H H71I 0.561906 0.083536 0.394198 0.173 Uiso calc U P R 0.5 A 2 H H71J 0.564968 0.20001 0.352568 0.173 Uiso calc U P R 0.5 A 2 C C721 0.53969(16) 0.4243(9) 0.0973(4) 0.094(3) Uani d U P G 0.5 A 2 C C722 0.52243(15) 0.4139(10) 0.0509(5) 0.122(5) Uani d U P G 0.5 A 2 H H72A 0.512476 0.365674 0.059405 0.147 Uiso calc U P R 0.5 A 2 C C723 0.52004(18) 0.4755(13) -0.0081(4) 0.151(6) Uani d U P G 0.5 A 2 H H72B 0.508497 0.468497 -0.039132 0.182 Uiso calc U P R 0.5 A 2 C C724 0.5349(2) 0.5475(12) -0.0208(5) 0.168(7) Uani d U P G 0.5 A 2 H H72C 0.533323 0.588761 -0.060269 0.202 Uiso calc U P R 0.5 A 2 C C725 0.5522(2) 0.5580(12) 0.0256(7) 0.179(8) Uani d U P G 0.5 A 2 H H72D 0.562128 0.606205 0.017131 0.215 Uiso calc U P R 0.5 A 2 C C726 0.55456(16) 0.4964(12) 0.0846(6) 0.139(5) Uani d U P G 0.5 A 2 H H72E 0.566107 0.503383 0.115669 0.166 Uiso calc U P R 0.5 A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi1 0.04219(7) 0.04022(7) 0.04521(7) -0.00075(6) 0.00929(5) -0.00052(6) S1 0.0555(7) 0.0853(9) 0.0717(8) 0.0120(6) 0.0111(6) -0.0183(7) O1 0.070(2) 0.083(2) 0.0564(18) 0.0298(18) 0.0136(16) 0.0125(16) N11 0.051(3) 0.177(6) 0.094(4) -0.002(3) 0.027(3) -0.013(4) N12 0.049(2) 0.078(3) 0.073(3) 0.0079(19) 0.0089(19) 0.004(2) C11 0.044(2) 0.078(3) 0.079(3) 0.009(2) 0.014(2) -0.010(3) C12 0.047(2) 0.049(2) 0.061(2) -0.0009(18) 0.0006(19) 0.0020(19) C111 0.055(4) 0.246(11) 0.145(7) 0.002(5) 0.036(4) 0.032(7) C112 0.116(7) 0.280(14) 0.169(9) 0.031(8) 0.006(7) -0.012(9) C113 0.080(5) 0.380(18) 0.149(8) -0.034(8) 0.056(5) -0.074(10) C114 0.171(10) 0.378(19) 0.187(11) -0.033(11) 0.066(9) -0.136(12) C121 0.060(2) 0.051(2) 0.061(2) -0.005(2) -0.0049(19) 0.001(2) C122 0.083(4) 0.105(4) 0.069(3) -0.013(3) 0.006(3) 0.016(3) C123 0.137(6) 0.135(6) 0.070(4) -0.023(5) 0.014(4) 0.019(4) C124 0.172(7) 0.128(6) 0.071(4) 0.003(6) -0.007(4) 0.025(4) C125 0.161(7) 0.119(6) 0.082(4) 0.049(6) -0.021(4) 0.015(4) C126 0.093(4) 0.088(4) 0.074(3) 0.025(3) -0.009(3) 0.004(3) S2 0.0490(6) 0.0541(6) 0.0622(6) -0.0022(5) 0.0123(5) 0.0092(5) O2 0.0608(18) 0.0559(17) 0.0509(16) -0.0119(14) 0.0115(14) -0.0089(13) N21 0.0449(19) 0.065(2) 0.063(2) -0.0030(17) 0.0133(17) -0.0050(18) N22 0.0444(19) 0.075(3) 0.068(2) -0.0056(18) 0.0123(17) -0.022(2) C21 0.042(2) 0.045(2) 0.066(3) -0.0059(17) 0.0109(19) -0.0045(19) C22 0.056(2) 0.047(2) 0.053(2) 0.0046(19) 0.0073(19) -0.0066(18) C211 0.056(3) 0.091(4) 0.077(3) 0.004(3) 0.022(2) -0.008(3) C212 0.091(4) 0.125(6) 0.105(5) -0.001(4) 0.038(4) 0.012(4) C213 0.043(2) 0.103(4) 0.082(4) 0.003(3) 0.008(2) -0.001(3) C214 0.078(4) 0.137(6) 0.114(5) 0.018(4) -0.002(4) 0.036(4) C221 0.062(2) 0.050(2) 0.054(2) 0.000(2) 0.0072(19) -0.0085(18) C222 0.071(3) 0.063(3) 0.064(3) 0.004(2) 0.021(2) -0.008(2) C223 0.095(4) 0.085(4) 0.071(3) 0.011(3) 0.033(3) -0.012(3) C224 0.115(4) 0.087(4) 0.064(3) 0.007(3) 0.013(3) -0.024(3) C225 0.095(4) 0.101(4) 0.079(4) -0.016(4) 0.004(3) -0.039(3) C226 0.058(3) 0.085(4) 0.079(3) -0.009(2) 0.008(2) -0.027(3) S3 0.0758(7) 0.0473(6) 0.0454(5) 0.0037(5) 0.0057(5) 0.0030(4) O3 0.0482(15) 0.0563(16) 0.0434(14) 0.0068(13) 0.0066(12) -0.0030(12) N31 0.133(4) 0.041(2) 0.067(2) -0.013(2) 0.046(3) 0.0032(18) N32 0.057(2) 0.0448(18) 0.0534(19) 0.0048(16) 0.0192(16) 0.0041(15) C31 0.064(3) 0.043(2) 0.054(2) 0.0053(19) 0.019(2) 0.0076(17) C32 0.049(2) 0.042(2) 0.0398(19) -0.0040(17) 0.0090(16) -0.0047(15) C311 0.165(8) 0.077(4) 0.147(7) 0.026(5) -0.011(6) -0.030(5) C312 0.128(7) 0.151(8) 0.182(9) 0.022(6) 0.059(6) -0.016(7) C313 0.127(5) 0.041(3) 0.088(4) -0.005(3) 0.049(3) -0.009(2) C314 0.112(5) 0.103(5) 0.111(5) -0.034(4) 0.044(4) -0.034(4) C321 0.058(2) 0.058(2) 0.041(2) -0.0104(19) 0.0099(18) -0.0012(17) C322 0.067(3) 0.073(3) 0.063(3) -0.012(2) 0.028(2) -0.010(2) C323 0.091(4) 0.110(4) 0.081(4) -0.029(3) 0.048(3) -0.024(3) C324 0.113(5) 0.126(5) 0.064(3) -0.041(4) 0.042(3) -0.007(3) C325 0.130(5) 0.100(4) 0.065(3) -0.021(4) 0.031(3) 0.025(3) C326 0.098(4) 0.074(3) 0.057(3) -0.003(3) 0.025(3) 0.013(2) Bi2 0.08740(18) 0.03960(11) 0.04686(12) 0 0.00547(11) 0 S4 0.1024(10) 0.0852(9) 0.0498(6) -0.0360(8) 0.0299(7) -0.0160(6) O4 0.054(2) 0.185(5) 0.080(3) 0.028(3) 0.0171(19) 0.028(3) N41 0.061(2) 0.091(3) 0.065(2) -0.022(2) 0.020(2) -0.015(2) N42 0.050(2) 0.081(3) 0.0412(18) -0.0072(19) 0.0113(16) -0.0027(17) C41 0.064(3) 0.073(3) 0.047(2) -0.009(2) 0.018(2) -0.006(2) C42 0.057(3) 0.094(4) 0.048(2) 0.003(3) 0.009(2) 0.001(2) C411 0.079(4) 0.112(5) 0.088(4) -0.031(3) 0.020(3) -0.041(4) C412 0.086(4) 0.198(9) 0.124(6) -0.046(5) -0.001(4) -0.061(6) C413 0.077(4) 0.109(5) 0.086(4) -0.035(3) 0.033(3) -0.009(3) C414 0.160(7) 0.102(5) 0.122(6) -0.012(5) 0.059(5) 0.025(4) C421 0.056(2) 0.072(3) 0.039(2) 0.004(2) 0.0045(18) -0.0035(19) C422 0.069(3) 0.083(3) 0.051(2) 0.010(2) 0.014(2) 0.002(2) C423 0.074(3) 0.099(4) 0.059(3) 0.006(3) 0.026(2) -0.011(3) C424 0.111(4) 0.093(4) 0.053(3) -0.004(3) 0.031(3) -0.006(3) C425 0.124(5) 0.104(5) 0.052(3) 0.012(4) 0.020(3) 0.020(3) C426 0.092(4) 0.100(4) 0.053(3) 0.025(3) 0.012(3) 0.009(3) S5 0.0704(8) 0.0589(7) 0.0773(8) 0.0057(6) 0.0041(6) 0.0144(6) O5 0.063(2) 0.091(3) 0.071(2) 0.0166(19) 0.0148(17) 0.0155(19) N51 0.055(2) 0.081(3) 0.092(3) -0.005(2) -0.016(2) 0.002(2) N52 0.051(2) 0.075(3) 0.085(3) 0.000(2) 0.003(2) -0.005(2) C51 0.062(3) 0.050(3) 0.089(4) 0.002(2) -0.007(3) 0.004(2) C52 0.057(3) 0.064(3) 0.078(3) -0.008(2) 0.014(2) 0.008(2) C511 0.067(4) 0.121(5) 0.129(6) -0.013(4) -0.006(4) -0.003(4) C512 0.098(6) 0.146(7) 0.205(10) -0.017(5) 0.033(6) 0.032(7) C513 0.096(5) 0.118(6) 0.104(5) 0.006(4) -0.022(4) -0.014(4) C514 0.212(10) 0.220(11) 0.101(6) 0.068(9) -0.023(6) 0.025(6) C521 0.073(3) 0.077(3) 0.079(3) -0.002(3) 0.028(3) 0.011(3) C522 0.097(4) 0.111(5) 0.084(4) 0.014(4) 0.012(3) -0.003(3) C523 0.151(7) 0.149(7) 0.079(4) 0.017(5) 0.012(4) -0.011(4) C524 0.186(8) 0.136(7) 0.097(5) 0.019(6) 0.058(5) 0.002(5) C525 0.132(6) 0.114(5) 0.125(5) 0.023(5) 0.077(4) 0.010(5) C526 0.086(4) 0.098(4) 0.102(4) 0.005(3) 0.041(3) 0.015(3) S6 0.0847(17) 0.0522(13) 0.0658(14) -0.0106(12) 0.0351(13) -0.0127(11) O6 0.047(3) 0.066(4) 0.055(3) -0.005(3) 0.016(3) -0.014(3) N61 0.058(9) 0.048(6) 0.036(8) -0.004(5) 0.001(6) 0.007(4) N62 0.062(4) 0.048(4) 0.043(4) -0.012(3) 0.005(3) 0.000(3) C61 0.056(6) 0.043(5) 0.053(5) -0.008(4) 0.016(5) 0.002(4) C62 0.051(4) 0.042(4) 0.045(4) -0.002(3) 0.011(3) -0.007(3) C611 0.076(9) 0.053(10) 0.072(9) -0.005(7) 0.006(7) -0.008(6) C612 0.079(9) 0.084(13) 0.129(18) -0.020(9) -0.011(10) -0.005(10) C613 0.102(8) 0.068(7) 0.065(7) -0.020(7) 0.019(6) 0.017(6) C614 0.114(10) 0.113(12) 0.078(9) -0.032(9) -0.023(8) 0.044(9) C621 0.062(5) 0.065(5) 0.042(4) -0.003(4) 0.016(3) -0.001(4) C622 0.079(7) 0.119(10) 0.068(6) -0.032(7) 0.025(5) 0.015(7) C623 0.103(9) 0.151(13) 0.085(8) -0.031(9) 0.020(6) 0.053(8) C624 0.120(10) 0.126(12) 0.061(7) -0.005(8) 0.019(6) 0.015(7) C625 0.115(10) 0.112(11) 0.050(5) -0.026(8) -0.013(6) 0.002(6) C626 0.076(6) 0.084(7) 0.054(5) -0.019(5) -0.004(4) 0.005(5) S7 0.108(2) 0.0584(14) 0.0514(13) 0.0171(14) 0.0009(13) -0.0109(11) O7 0.070(5) 0.141(8) 0.118(7) 0.006(5) 0.034(5) 0.022(6) N71 0.065(11) 0.045(5) 0.042(9) 0.004(5) -0.005(6) -0.011(4) N72 0.064(5) 0.055(4) 0.046(4) 0.018(4) 0.019(3) 0.001(3) C71 0.050(5) 0.050(5) 0.055(6) 0.004(4) 0.007(5) -0.004(5) C72 0.089(7) 0.063(6) 0.075(6) 0.000(6) 0.031(5) 0.000(5) C711 0.085(7) 0.050(6) 0.074(7) 0.001(5) 0.013(6) -0.020(6) C712 0.084(7) 0.075(8) 0.085(9) -0.002(6) -0.002(6) -0.024(7) C713 0.092(13) 0.055(11) 0.079(10) -0.001(9) 0.002(8) 0.016(8) C714 0.090(13) 0.14(2) 0.103(15) -0.005(14) -0.011(11) 0.044(17) C721 0.150(10) 0.069(7) 0.082(6) 0.016(6) 0.066(6) 0.002(5) C722 0.185(12) 0.132(12) 0.056(6) 0.046(10) 0.041(7) 0.010(7) C723 0.254(17) 0.131(13) 0.087(9) 0.066(11) 0.076(9) 0.025(9) C724 0.30(2) 0.134(14) 0.109(11) 0.065(14) 0.127(11) 0.033(11) C725 0.31(2) 0.113(15) 0.148(14) -0.027(16) 0.124(12) 0.013(12) C726 0.227(14) 0.091(10) 0.132(11) -0.027(11) 0.111(10) -0.005(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O1 Bi1 O3 . . 70.26(10) O1 Bi1 O2 . . 138.35(11) O3 Bi1 O2 . . 143.05(10) O1 Bi1 S2 . . 80.80(9) O3 Bi1 S2 . . 86.10(7) O2 Bi1 S2 . . 79.02(7) O1 Bi1 S1 . . 75.22(8) O3 Bi1 S1 . . 143.78(7) O2 Bi1 S1 . . 72.53(8) S2 Bi1 S1 . . 99.07(4) O1 Bi1 S3 . . 146.57(8) O3 Bi1 S3 . . 76.34(7) O2 Bi1 S3 . . 71.92(7) S2 Bi1 S3 . . 96.05(3) S1 Bi1 S3 . . 137.64(4) C11 S1 Bi1 . . 96.11(16) C12 O1 Bi1 . . 135.9(3) C11 N11 C111 . . 119.9(5) C11 N11 C113 . . 123.4(5) C111 N11 C113 . . 114.8(6) C12 N12 C11 . . 124.8(4) N12 C11 N11 . . 116.1(5) N12 C11 S1 . . 124.2(4) N11 C11 S1 . . 119.4(4) O1 C12 N12 . . 127.8(4) O1 C12 C121 . . 115.8(4) N12 C12 C121 . . 116.4(4) C112 C111 N11 . . 108.5(9) C112 C111 H11A . . 110.0 N11 C111 H11A . . 110.0 C112 C111 H11B . . 110.0 N11 C111 H11B . . 110.0 H11A C111 H11B . . 108.4 C111 C112 H11C . . 109.5 C111 C112 H11D . . 109.5 H11C C112 H11D . . 109.5 C111 C112 H11E . . 109.5 H11C C112 H11E . . 109.5 H11D C112 H11E . . 109.5 C114 C113 N11 . . 113.9(12) C114 C113 H11F . . 108.8 N11 C113 H11F . . 108.8 C114 C113 H11G . . 108.8 N11 C113 H11G . . 108.8 H11F C113 H11G . . 107.7 C113 C114 H11H . . 109.5 C113 C114 H11I . . 109.5 H11H C114 H11I . . 109.5 C113 C114 H11J . . 109.5 H11H C114 H11J . . 109.5 H11I C114 H11J . . 109.5 C122 C121 C126 . . 118.7(5) C122 C121 C12 . . 120.1(4) C126 C121 C12 . . 121.2(5) C121 C122 C123 . . 120.8(6) C121 C122 H122 . . 119.6 C123 C122 H122 . . 119.6 C124 C123 C122 . . 120.6(8) C124 C123 H123 . . 119.7 C122 C123 H123 . . 119.7 C123 C124 C125 . . 120.4(7) C123 C124 H124 . . 119.8 C125 C124 H124 . . 119.8 C126 C125 C124 . . 119.1(7) C126 C125 H125 . . 120.4 C124 C125 H125 . . 120.4 C121 C126 C125 . . 120.3(7) C121 C126 H126 . . 119.8 C125 C126 H126 . . 119.8 C21 S2 Bi1 . . 101.42(14) C22 O2 Bi1 . . 133.2(3) C21 N21 C211 . . 125.0(4) C21 N21 C213 . . 119.1(4) C211 N21 C213 . . 115.7(4) C22 N22 C21 . . 125.0(4) N22 C21 N21 . . 117.6(4) N22 C21 S2 . . 124.4(3) N21 C21 S2 . . 117.4(3) O2 C22 N22 . . 125.8(4) O2 C22 C221 . . 117.2(4) N22 C22 C221 . . 116.9(4) N21 C211 C212 . . 112.8(5) N21 C211 H21A . . 109.0 C212 C211 H21A . . 109.0 N21 C211 H21B . . 109.0 C212 C211 H21B . . 109.0 H21A C211 H21B . . 107.8 C211 C212 H21C . . 109.5 C211 C212 H21D . . 109.5 H21C C212 H21D . . 109.5 C211 C212 H21E . . 109.5 H21C C212 H21E . . 109.5 H21D C212 H21E . . 109.5 N21 C213 C214 . . 111.7(5) N21 C213 H21F . . 109.3 C214 C213 H21F . . 109.3 N21 C213 H21G . . 109.3 C214 C213 H21G . . 109.3 H21F C213 H21G . . 107.9 C213 C214 H21H . . 109.5 C213 C214 H21I . . 109.5 H21H C214 H21I . . 109.5 C213 C214 H21J . . 109.5 H21H C214 H21J . . 109.5 H21I C214 H21J . . 109.5 C222 C221 C226 . . 118.8(4) C222 C221 C22 . . 119.8(4) C226 C221 C22 . . 121.5(4) C221 C222 C223 . . 120.1(5) C221 C222 H222 . . 120.0 C223 C222 H222 . . 120.0 C224 C223 C222 . . 120.9(5) C224 C223 H223 . . 119.6 C222 C223 H223 . . 119.6 C223 C224 C225 . . 120.0(5) C223 C224 H224 . . 120.0 C225 C224 H224 . . 120.0 C224 C225 C226 . . 119.6(5) C224 C225 H225 . . 120.2 C226 C225 H225 . . 120.2 C225 C226 C221 . . 120.7(5) C225 C226 H226 . . 119.7 C221 C226 H226 . . 119.7 C31 S3 Bi1 . . 101.72(14) C32 O3 Bi1 . . 127.4(2) C31 N31 C313 . . 122.0(4) C31 N31 C311 . . 124.1(4) C313 N31 C311 . . 112.7(4) C32 N32 C31 . . 122.0(3) N31 C31 N32 . . 116.6(4) N31 C31 S3 . . 121.6(3) N32 C31 S3 . . 121.5(3) O3 C32 N32 . . 125.3(4) O3 C32 C321 . . 117.1(3) N32 C32 C321 . . 117.6(4) C312 C311 N31 . . 93.7(8) C312 C311 H31A . . 113.0 N31 C311 H31A . . 113.0 C312 C311 H31B . . 113.0 N31 C311 H31B . . 113.0 H31A C311 H31B . . 110.4 C311 C312 H31C . . 109.5 C311 C312 H31D . . 109.5 H31C C312 H31D . . 109.5 C311 C312 H31E . . 109.5 H31C C312 H31E . . 109.5 H31D C312 H31E . . 109.5 N31 C313 C314 . . 112.6(5) N31 C313 H31F . . 109.1 C314 C313 H31F . . 109.1 N31 C313 H31G . . 109.1 C314 C313 H31G . . 109.1 H31F C313 H31G . . 107.8 C313 C314 H31H . . 109.5 C313 C314 H31I . . 109.5 H31H C314 H31I . . 109.5 C313 C314 H31J . . 109.5 H31H C314 H31J . . 109.5 H31I C314 H31J . . 109.5 C326 C321 C322 . . 119.1(4) C326 C321 C32 . . 119.9(4) C322 C321 C32 . . 121.1(4) C323 C322 C321 . . 120.0(5) C323 C322 H322 . . 120.0 C321 C322 H322 . . 120.0 C324 C323 C322 . . 120.5(6) C324 C323 H323 . . 119.8 C322 C323 H323 . . 119.8 C323 C324 C325 . . 120.2(5) C323 C324 H324 . . 119.9 C325 C324 H324 . . 119.9 C324 C325 C326 . . 119.7(6) C324 C325 H325 . . 120.1 C326 C325 H325 . . 120.1 C321 C326 C325 . . 120.6(6) C321 C326 H326 . . 119.7 C325 C326 H326 . . 119.7 O5 Bi2 O5 2_655 . 140.24(18) O5 Bi2 O6 2_655 2_655 131.77(15) O5 Bi2 O6 . 2_655 75.98(16) O5 Bi2 O6 2_655 . 75.98(16) O5 Bi2 O6 . . 131.77(15) O6 Bi2 O6 2_655 . 102.9(3) O5 Bi2 S5 2_655 . 76.86(9) O5 Bi2 S5 . . 77.91(8) O6 Bi2 S5 2_655 . 151.20(13) O6 Bi2 S5 . . 85.65(14) O5 Bi2 S5 2_655 2_655 77.91(9) O5 Bi2 S5 . 2_655 76.87(9) O6 Bi2 S5 2_655 2_655 85.65(15) O6 Bi2 S5 . 2_655 151.19(13) S5 Bi2 S5 . 2_655 100.10(6) O5 Bi2 S7 2_655 2_655 112.10(10) O5 Bi2 S7 . 2_655 95.02(11) O6 Bi2 S7 2_655 2_655 86.61(15) O6 Bi2 S7 . 2_655 37.75(14) S5 Bi2 S7 . 2_655 83.74(6) S5 Bi2 S7 2_655 2_655 169.94(6) O5 Bi2 S7 2_655 . 95.02(11) O5 Bi2 S7 . . 112.10(10) S5 Bi2 S7 . . 169.93(6) S5 Bi2 S7 2_655 . 83.74(6) S7 Bi2 S7 2_655 . 94.03(11) O5 Bi2 S6 2_655 2_655 63.67(10) O5 Bi2 S6 . 2_655 146.81(9) O6 Bi2 S6 2_655 2_655 72.05(14) O6 Bi2 S6 . 2_655 65.63(14) S5 Bi2 S6 . 2_655 135.19(6) S5 Bi2 S6 2_655 2_655 91.89(6) O5 Bi2 S6 2_655 . 146.81(9) O5 Bi2 S6 . . 63.66(10) O6 Bi2 S6 2_655 . 65.64(14) O6 Bi2 S6 . . 72.06(14) S5 Bi2 S6 . . 91.89(6) S5 Bi2 S6 2_655 . 135.20(6) S6 Bi2 S6 2_655 . 109.36(10) C41 N41 C413 . . 120.5(4) C41 N41 C411 . . 124.1(4) C413 N41 C411 . . 114.5(4) C42 N42 C41 . . 123.2(4) C42 N42 H42 . . 117.(3) C41 N42 H42 . . 115.(3) N41 C41 N42 . . 116.9(4) N41 C41 S4 . . 123.3(3) N42 C41 S4 . . 119.7(3) O4 C42 N42 . . 121.8(4) O4 C42 C421 . . 123.1(4) N42 C42 C421 . . 115.0(4) N41 C411 C412 . . 113.5(5) N41 C411 H41A . . 108.9 C412 C411 H41A . . 108.9 N41 C411 H41B . . 108.9 C412 C411 H41B . . 108.9 H41A C411 H41B . . 107.7 C411 C412 H41C . . 109.5 C411 C412 H41D . . 109.5 H41C C412 H41D . . 109.5 C411 C412 H41E . . 109.5 H41C C412 H41E . . 109.5 H41D C412 H41E . . 109.5 C414 C413 N41 . . 113.6(5) C414 C413 H41F . . 108.8 N41 C413 H41F . . 108.8 C414 C413 H41G . . 108.8 N41 C413 H41G . . 108.8 H41F C413 H41G . . 107.7 C413 C414 H41H . . 109.5 C413 C414 H41I . . 109.5 H41H C414 H41I . . 109.5 C413 C414 H41J . . 109.5 H41H C414 H41J . . 109.5 H41I C414 H41J . . 109.5 C422 C421 C426 . . 119.6(5) C422 C421 C42 . . 123.2(4) C426 C421 C42 . . 117.2(4) C421 C422 C423 . . 120.9(5) C421 C422 H422 . . 119.6 C423 C422 H422 . . 119.6 C424 C423 C422 . . 119.9(5) C424 C423 H423 . . 120.1 C422 C423 H423 . . 120.1 C423 C424 C425 . . 119.9(5) C423 C424 H424 . . 120.1 C425 C424 H424 . . 120.1 C424 C425 C426 . . 120.9(5) C424 C425 H425 . . 119.6 C426 C425 H425 . . 119.6 C425 C426 C421 . . 118.9(5) C425 C426 H426 . . 120.5 C421 C426 H426 . . 120.5 C51 S5 Bi2 . . 100.12(16) C52 O5 Bi2 . . 134.4(3) C51 N51 C513 . . 124.1(5) C51 N51 C511 . . 119.8(5) C513 N51 C511 . . 115.9(5) C52 N52 C51 . . 124.9(5) N51 C51 N52 . . 117.0(5) N51 C51 S5 . . 118.3(5) N52 C51 S5 . . 124.1(4) O5 C52 N52 . . 126.9(5) O5 C52 C521 . . 116.9(5) N52 C52 C521 . . 116.1(5) C512 C511 N51 . . 111.4(6) C512 C511 H51A . . 109.4 N51 C511 H51A . . 109.4 C512 C511 H51B . . 109.4 N51 C511 H51B . . 109.4 H51A C511 H51B . . 108.0 C511 C512 H51C . . 109.5 C511 C512 H51D . . 109.5 H51C C512 H51D . . 109.5 C511 C512 H51E . . 109.5 H51C C512 H51E . . 109.5 H51D C512 H51E . . 109.5 N51 C513 C514 . . 113.5(7) N51 C513 H51F . . 108.9 C514 C513 H51F . . 108.9 N51 C513 H51G . . 108.9 C514 C513 H51G . . 108.9 H51F C513 H51G . . 107.7 C513 C514 H51H . . 109.5 C513 C514 H51I . . 109.5 H51H C514 H51I . . 109.5 C513 C514 H51J . . 109.5 H51H C514 H51J . . 109.5 H51I C514 H51J . . 109.5 C522 C521 C526 . . 117.9(6) C522 C521 C52 . . 119.2(5) C526 C521 C52 . . 122.8(5) C521 C522 C523 . . 120.8(7) C521 C522 H522 . . 119.6 C523 C522 H522 . . 119.6 C524 C523 C522 . . 120.3(8) C524 C523 H523 . . 119.9 C522 C523 H523 . . 119.9 C525 C524 C523 . . 120.1(8) C525 C524 H524 . . 120.0 C523 C524 H524 . . 120.0 C524 C525 C526 . . 120.5(8) C524 C525 H525 . . 119.7 C526 C525 H525 . . 119.7 C521 C526 C525 . . 120.3(7) C521 C526 H526 . . 119.8 C525 C526 H526 . . 119.8 C61 S6 Bi2 . . 105.8(3) C62 O6 Bi2 . . 132.2(5) C61 N61 C611 . . 124.(2) C61 N61 C613 . . 121.1(16) C611 N61 C613 . . 114.5(12) C62 N62 C61 . . 122.3(7) N61 C61 N62 . . 114.0(11) N61 C61 S6 . . 122.6(12) N62 C61 S6 . . 122.8(6) O6 C62 N62 . . 127.2(7) O6 C62 C621 . . 118.3(7) N62 C62 C621 . . 114.5(6) N61 C611 C612 . . 111.(2) N61 C611 H61A . . 109.5 C612 C611 H61A . . 109.5 N61 C611 H61B . . 109.5 C612 C611 H61B . . 109.5 H61A C611 H61B . . 108.1 C611 C612 H61C . . 109.5 C611 C612 H61D . . 109.5 H61C C612 H61D . . 109.5 C611 C612 H61E . . 109.5 H61C C612 H61E . . 109.5 H61D C612 H61E . . 109.5 N61 C613 C614 . . 110.7(13) N61 C613 H61F . . 109.5 C614 C613 H61F . . 109.5 N61 C613 H61G . . 109.5 C614 C613 H61G . . 109.5 H61F C613 H61G . . 108.1 C613 C614 H61H . . 109.5 C613 C614 H61I . . 109.5 H61H C614 H61I . . 109.5 C613 C614 H61J . . 109.5 H61H C614 H61J . . 109.5 H61I C614 H61J . . 109.5 C622 C621 C626 . . 120.0 C622 C621 C62 . . 118.5(5) C626 C621 C62 . . 121.5(5) C621 C622 C623 . . 120.0 C621 C622 H622 . . 120.0 C623 C622 H622 . . 120.0 C622 C623 C624 . . 120.0 C622 C623 H623 . . 120.0 C624 C623 H623 . . 120.0 C625 C624 C623 . . 120.0 C625 C624 H624 . . 120.0 C623 C624 H624 . . 120.0 C624 C625 C626 . . 120.0 C624 C625 H625 . . 120.0 C626 C625 H625 . . 120.0 C625 C626 C621 . . 120.0 C625 C626 H626 . . 120.0 C621 C626 H626 . . 120.0 C71 S7 Bi2 . . 106.2(3) C71 N71 C711 . . 125.5(18) C71 N71 C713 . . 120.0(18) C711 N71 C713 . . 114.3(12) C72 N72 C71 . . 119.0(8) C72 N72 H72 . . 118.(6) C71 N72 H72 . . 117.(6) N71 C71 N72 . . 115.3(13) N71 C71 S7 . . 125.9(13) N72 C71 S7 . . 118.8(6) O7 C72 N72 . . 121.5(9) O7 C72 C721 . . 122.3(10) N72 C72 C721 . . 116.2(9) N71 C711 C712 . . 110.1(14) N71 C711 H71A . . 109.6 C712 C711 H71A . . 109.6 N71 C711 H71B . . 109.6 C712 C711 H71B . . 109.6 H71A C711 H71B . . 108.2 C711 C712 H71C . . 109.5 C711 C712 H71D . . 109.5 H71C C712 H71D . . 109.5 C711 C712 H71E . . 109.5 H71C C712 H71E . . 109.5 H71D C712 H71E . . 109.5 N71 C713 C714 . . 111.(2) N71 C713 H71F . . 109.5 C714 C713 H71F . . 109.5 N71 C713 H71G . . 109.5 C714 C713 H71G . . 109.5 H71F C713 H71G . . 108.1 C713 C714 H71H . . 109.5 C713 C714 H71I . . 109.5 H71H C714 H71I . . 109.5 C713 C714 H71J . . 109.5 H71H C714 H71J . . 109.5 H71I C714 H71J . . 109.5 C722 C721 C726 . . 120.0 C722 C721 C72 . . 122.4(9) C726 C721 C72 . . 117.6(9) C723 C722 C721 . . 120.0 C723 C722 H72A . . 120.0 C721 C722 H72A . . 120.0 C724 C723 C722 . . 120.0 C724 C723 H72B . . 120.0 C722 C723 H72B . . 120.0 C723 C724 C725 . . 120.0 C723 C724 H72C . . 120.0 C725 C724 H72C . . 120.0 C726 C725 C724 . . 120.0 C726 C725 H72D . . 120.0 C724 C725 H72D . . 120.0 C725 C726 C721 . . 120.0 C725 C726 H72E . . 120.0 C721 C726 H72E . . 120.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Bi1 O1 . 2.370(3) Bi1 O3 . 2.407(3) Bi1 O2 . 2.407(3) Bi1 S2 . 2.6192(11) Bi1 S1 . 2.8287(12) Bi1 S3 . 2.8462(11) S1 C11 . 1.730(5) O1 C12 . 1.258(5) N11 C11 . 1.334(6) N11 C111 . 1.508(9) N11 C113 . 1.562(11) N12 C12 . 1.310(6) N12 C11 . 1.331(6) C12 C121 . 1.495(6) C111 C112 . 1.388(12) C111 H11A . 0.97 C111 H11B . 0.97 C112 H11C . 0.96 C112 H11D . 0.96 C112 H11E . 0.96 C113 C114 . 1.282(12) C113 H11F . 0.97 C113 H11G . 0.97 C114 H11H . 0.96 C114 H11I . 0.96 C114 H11J . 0.96 C121 C122 . 1.363(7) C121 C126 . 1.383(7) C122 C123 . 1.393(8) C122 H122 . 0.93 C123 C124 . 1.323(10) C123 H123 . 0.93 C124 C125 . 1.392(11) C124 H124 . 0.93 C125 C126 . 1.388(9) C125 H125 . 0.93 C126 H126 . 0.93 S2 C21 . 1.759(4) O2 C22 . 1.258(5) N21 C21 . 1.325(5) N21 C211 . 1.466(6) N21 C213 . 1.478(6) N22 C22 . 1.321(5) N22 C21 . 1.324(5) C22 C221 . 1.491(6) C211 C212 . 1.494(8) C211 H21A . 0.97 C211 H21B . 0.97 C212 H21C . 0.96 C212 H21D . 0.96 C212 H21E . 0.96 C213 C214 . 1.512(8) C213 H21F . 0.97 C213 H21G . 0.97 C214 H21H . 0.96 C214 H21I . 0.96 C214 H21J . 0.96 C221 C222 . 1.379(6) C221 C226 . 1.389(6) C222 C223 . 1.381(7) C222 H222 . 0.93 C223 C224 . 1.359(8) C223 H223 . 0.93 C224 C225 . 1.378(8) C224 H224 . 0.93 C225 C226 . 1.379(7) C225 H225 . 0.93 C226 H226 . 0.93 S3 C31 . 1.726(4) O3 C32 . 1.287(4) N31 C31 . 1.311(5) N31 C313 . 1.459(6) N31 C311 . 1.663(10) N32 C32 . 1.298(5) N32 C31 . 1.346(5) C32 C321 . 1.490(5) C311 C312 . 1.316(10) C311 H31A . 0.97 C311 H31B . 0.97 C312 H31C . 0.96 C312 H31D . 0.96 C312 H31E . 0.96 C313 C314 . 1.512(8) C313 H31F . 0.97 C313 H31G . 0.97 C314 H31H . 0.96 C314 H31I . 0.96 C314 H31J . 0.96 C321 C326 . 1.373(6) C321 C322 . 1.388(6) C322 C323 . 1.379(7) C322 H322 . 0.93 C323 C324 . 1.365(9) C323 H323 . 0.93 C324 C325 . 1.370(9) C324 H324 . 0.93 C325 C326 . 1.388(7) C325 H325 . 0.93 C326 H326 . 0.93 Bi2 O5 2_655 2.377(3) Bi2 O5 . 2.377(3) Bi2 O6 2_655 2.425(5) Bi2 O6 . 2.425(5) Bi2 S5 . 2.7147(12) Bi2 S5 2_655 2.7148(12) Bi2 S7 2_655 2.990(3) Bi2 S7 . 2.990(3) Bi2 S6 2_655 2.997(2) Bi2 S6 . 2.997(2) S4 C41 . 1.666(4) O4 C42 . 1.215(5) N41 C41 . 1.337(6) N41 C413 . 1.476(6) N41 C411 . 1.476(6) N42 C42 . 1.391(6) N42 C41 . 1.393(5) N42 H42 . 0.881(19) C42 C421 . 1.481(6) C411 C412 . 1.508(8) C411 H41A . 0.97 C411 H41B . 0.97 C412 H41C . 0.96 C412 H41D . 0.96 C412 H41E . 0.96 C413 C414 . 1.472(9) C413 H41F . 0.97 C413 H41G . 0.97 C414 H41H . 0.96 C414 H41I . 0.96 C414 H41J . 0.96 C421 C422 . 1.363(6) C421 C426 . 1.384(6) C422 C423 . 1.379(7) C422 H422 . 0.93 C423 C424 . 1.357(7) C423 H423 . 0.93 C424 C425 . 1.368(8) C424 H424 . 0.93 C425 C426 . 1.383(8) C425 H425 . 0.93 C426 H426 . 0.93 S5 C51 . 1.743(6) O5 C52 . 1.265(6) N51 C51 . 1.333(6) N51 C513 . 1.452(8) N51 C511 . 1.491(8) N52 C52 . 1.323(6) N52 C51 . 1.337(7) C52 C521 . 1.478(7) C511 C512 . 1.461(10) C511 H51A . 0.97 C511 H51B . 0.97 C512 H51C . 0.96 C512 H51D . 0.96 C512 H51E . 0.96 C513 C514 . 1.487(10) C513 H51F . 0.97 C513 H51G . 0.97 C514 H51H . 0.96 C514 H51I . 0.96 C514 H51J . 0.96 C521 C522 . 1.372(8) C521 C526 . 1.374(8) C522 C523 . 1.387(9) C522 H522 . 0.93 C523 C524 . 1.354(11) C523 H523 . 0.93 C524 C525 . 1.335(11) C524 H524 . 0.93 C525 C526 . 1.400(9) C525 H525 . 0.93 C526 H526 . 0.93 S6 C61 . 1.711(8) O6 C62 . 1.262(8) N61 C61 . 1.305(11) N61 C611 . 1.45(2) N61 C613 . 1.51(2) N62 C62 . 1.320(9) N62 C61 . 1.361(9) C62 C621 . 1.495(9) C611 C612 . 1.500(18) C611 H61A . 0.97 C611 H61B . 0.97 C612 H61C . 0.96 C612 H61D . 0.96 C612 H61E . 0.96 C613 C614 . 1.549(16) C613 H61F . 0.97 C613 H61G . 0.97 C614 H61H . 0.96 C614 H61I . 0.96 C614 H61J . 0.96 C621 C622 . 1.39 C621 C626 . 1.39 C622 C623 . 1.39 C622 H622 . 0.93 C623 C624 . 1.39 C623 H623 . 0.93 C624 C625 . 1.39 C624 H624 . 0.93 C625 C626 . 1.39 C625 H625 . 0.93 C626 H626 . 0.93 S7 C71 . 1.694(8) O7 C72 . 1.228(11) N71 C71 . 1.293(12) N71 C711 . 1.458(19) N71 C713 . 1.50(3) N72 C72 . 1.355(11) N72 C71 . 1.397(10) N72 H72 . 0.89(2) C72 C721 . 1.469(12) C711 C712 . 1.500(15) C711 H71A . 0.97 C711 H71B . 0.97 C712 H71C . 0.96 C712 H71D . 0.96 C712 H71E . 0.96 C713 C714 . 1.552(19) C713 H71F . 0.97 C713 H71G . 0.97 C714 H71H . 0.96 C714 H71I . 0.96 C714 H71J . 0.96 C721 C722 . 1.39 C721 C726 . 1.39 C722 C723 . 1.39 C722 H72A . 0.93 C723 C724 . 1.39 C723 H72B . 0.93 C724 C725 . 1.39 C724 H72C . 0.93 C725 C726 . 1.39 C725 H72D . 0.93 C726 H72E . 0.93 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C12 N12 C11 N11 . . . . 144.3(5) C12 N12 C11 S1 . . . . -41.2(7) C111 N11 C11 N12 . . . . -10.2(9) C113 N11 C11 N12 . . . . -173.6(8) C111 N11 C11 S1 . . . . 174.9(6) C113 N11 C11 S1 . . . . 11.6(10) Bi1 S1 C11 N12 . . . . 69.2(5) Bi1 S1 C11 N11 . . . . -116.4(5) Bi1 O1 C12 N12 . . . . 15.3(8) Bi1 O1 C12 C121 . . . . -168.3(3) C11 N12 C12 O1 . . . . -16.1(8) C11 N12 C12 C121 . . . . 167.5(5) C11 N11 C111 C112 . . . . 91.4(9) C113 N11 C111 C112 . . . . -103.8(10) C11 N11 C113 C114 . . . . -127.1(10) C111 N11 C113 C114 . . . . 68.8(13) O1 C12 C121 C122 . . . . 14.4(7) N12 C12 C121 C122 . . . . -168.7(5) O1 C12 C121 C126 . . . . -164.2(5) N12 C12 C121 C126 . . . . 12.7(7) C126 C121 C122 C123 . . . . -1.6(9) C12 C121 C122 C123 . . . . 179.8(5) C121 C122 C123 C124 . . . . 1.2(11) C122 C123 C124 C125 . . . . 0.3(13) C123 C124 C125 C126 . . . . -1.3(14) C122 C121 C126 C125 . . . . 0.6(9) C12 C121 C126 C125 . . . . 179.2(6) C124 C125 C126 C121 . . . . 0.8(12) C22 N22 C21 N21 . . . . 146.7(4) C22 N22 C21 S2 . . . . -42.2(6) C211 N21 C21 N22 . . . . -174.3(4) C213 N21 C21 N22 . . . . -0.2(6) C211 N21 C21 S2 . . . . 14.0(6) C213 N21 C21 S2 . . . . -171.9(3) Bi1 S2 C21 N22 . . . . 64.9(4) Bi1 S2 C21 N21 . . . . -124.0(3) Bi1 O2 C22 N22 . . . . 31.4(7) Bi1 O2 C22 C221 . . . . -152.1(3) C21 N22 C22 O2 . . . . -16.6(8) C21 N22 C22 C221 . . . . 166.9(4) C21 N21 C211 C212 . . . . -95.0(6) C213 N21 C211 C212 . . . . 90.8(6) C21 N21 C213 C214 . . . . -87.2(6) C211 N21 C213 C214 . . . . 87.4(6) O2 C22 C221 C222 . . . . 11.4(6) N22 C22 C221 C222 . . . . -171.8(4) O2 C22 C221 C226 . . . . -168.4(4) N22 C22 C221 C226 . . . . 8.4(7) C226 C221 C222 C223 . . . . -0.6(7) C22 C221 C222 C223 . . . . 179.6(5) C221 C222 C223 C224 . . . . -0.4(8) C222 C223 C224 C225 . . . . 1.1(10) C223 C224 C225 C226 . . . . -0.7(10) C224 C225 C226 C221 . . . . -0.3(10) C222 C221 C226 C225 . . . . 0.9(8) C22 C221 C226 C225 . . . . -179.3(5) C313 N31 C31 N32 . . . . 5.6(7) C311 N31 C31 N32 . . . . 171.8(5) C313 N31 C31 S3 . . . . 179.3(4) C311 N31 C31 S3 . . . . -14.5(8) C32 N32 C31 N31 . . . . -128.3(5) C32 N32 C31 S3 . . . . 58.0(5) Bi1 S3 C31 N31 . . . . 123.7(4) Bi1 S3 C31 N32 . . . . -62.9(4) Bi1 O3 C32 N32 . . . . -63.4(5) Bi1 O3 C32 C321 . . . . 119.4(3) C31 N32 C32 O3 . . . . 15.6(6) C31 N32 C32 C321 . . . . -167.3(4) C31 N31 C311 C312 . . . . 94.8(7) C313 N31 C311 C312 . . . . -97.9(7) C31 N31 C313 C314 . . . . 87.7(7) C311 N31 C313 C314 . . . . -79.9(6) O3 C32 C321 C326 . . . . -17.1(6) N32 C32 C321 C326 . . . . 165.5(4) O3 C32 C321 C322 . . . . 164.3(4) N32 C32 C321 C322 . . . . -13.1(6) C326 C321 C322 C323 . . . . 2.0(7) C32 C321 C322 C323 . . . . -179.4(4) C321 C322 C323 C324 . . . . -2.2(8) C322 C323 C324 C325 . . . . 1.0(10) C323 C324 C325 C326 . . . . 0.3(10) C322 C321 C326 C325 . . . . -0.6(8) C32 C321 C326 C325 . . . . -179.3(5) C324 C325 C326 C321 . . . . -0.5(9) C413 N41 C41 N42 . . . . 176.1(5) C411 N41 C41 N42 . . . . -15.4(8) C413 N41 C41 S4 . . . . -6.6(7) C411 N41 C41 S4 . . . . 161.9(5) C42 N42 C41 N41 . . . . -60.5(7) C42 N42 C41 S4 . . . . 122.1(5) C41 N42 C42 O4 . . . . -2.3(8) C41 N42 C42 C421 . . . . 174.4(4) C41 N41 C411 C412 . . . . 121.3(6) C413 N41 C411 C412 . . . . -69.6(8) C41 N41 C413 C414 . . . . 90.3(7) C411 N41 C413 C414 . . . . -79.3(7) O4 C42 C421 C422 . . . . 150.9(6) N42 C42 C421 C422 . . . . -25.8(7) O4 C42 C421 C426 . . . . -26.7(8) N42 C42 C421 C426 . . . . 156.7(5) C426 C421 C422 C423 . . . . -1.0(8) C42 C421 C422 C423 . . . . -178.5(5) C421 C422 C423 C424 . . . . 1.5(8) C422 C423 C424 C425 . . . . -0.8(9) C423 C424 C425 C426 . . . . -0.4(10) C424 C425 C426 C421 . . . . 0.9(10) C422 C421 C426 C425 . . . . -0.1(8) C42 C421 C426 C425 . . . . 177.5(5) C513 N51 C51 N52 . . . . -175.5(5) C511 N51 C51 N52 . . . . -1.0(7) C513 N51 C51 S5 . . . . 12.6(7) C511 N51 C51 S5 . . . . -172.9(4) C52 N52 C51 N51 . . . . 147.6(5) C52 N52 C51 S5 . . . . -40.9(7) Bi2 S5 C51 N51 . . . . -123.6(4) Bi2 S5 C51 N52 . . . . 65.1(4) Bi2 O5 C52 N52 . . . . 28.7(8) Bi2 O5 C52 C521 . . . . -155.3(4) C51 N52 C52 O5 . . . . -17.9(8) C51 N52 C52 C521 . . . . 166.1(5) C51 N51 C511 C512 . . . . -89.2(8) C513 N51 C511 C512 . . . . 85.7(8) C51 N51 C513 C514 . . . . -95.2(8) C511 N51 C513 C514 . . . . 90.1(8) O5 C52 C521 C522 . . . . 12.3(8) N52 C52 C521 C522 . . . . -171.2(5) O5 C52 C521 C526 . . . . -169.5(5) N52 C52 C521 C526 . . . . 6.9(8) C526 C521 C522 C523 . . . . -0.8(10) C52 C521 C522 C523 . . . . 177.4(6) C521 C522 C523 C524 . . . . 1.1(13) C522 C523 C524 C525 . . . . -1.4(15) C523 C524 C525 C526 . . . . 1.3(14) C522 C521 C526 C525 . . . . 0.7(9) C52 C521 C526 C525 . . . . -177.4(6) C524 C525 C526 C521 . . . . -1.0(11) C611 N61 C61 N62 . . . . 4.(3) C613 N61 C61 N62 . . . . -174.3(15) C611 N61 C61 S6 . . . . 175.8(19) C613 N61 C61 S6 . . . . -3.(3) C62 N62 C61 N61 . . . . -136.5(15) C62 N62 C61 S6 . . . . 52.2(12) Bi2 S6 C61 N61 . . . . 136.5(14) Bi2 S6 C61 N62 . . . . -52.9(9) Bi2 O6 C62 N62 . . . . -64.2(11) Bi2 O6 C62 C621 . . . . 115.8(7) C61 N62 C62 O6 . . . . 11.9(13) C61 N62 C62 C621 . . . . -168.1(8) C61 N61 C611 C612 . . . . -95.(3) C613 N61 C611 C612 . . . . 83.(2) C61 N61 C613 C614 . . . . -90.(2) C611 N61 C613 C614 . . . . 91.(2) O6 C62 C621 C622 . . . . -9.5(10) N62 C62 C621 C622 . . . . 170.4(6) O6 C62 C621 C626 . . . . 171.5(7) N62 C62 C621 C626 . . . . -8.6(10) C626 C621 C622 C623 . . . . 0 C62 C621 C622 C623 . . . . -179.0(8) C621 C622 C623 C624 . . . . 0 C622 C623 C624 C625 . . . . 0 C623 C624 C625 C626 . . . . 0 C624 C625 C626 C621 . . . . 0 C622 C621 C626 C625 . . . . 0 C62 C621 C626 C625 . . . . 179.0(8) C711 N71 C71 N72 . . . . -9.(3) C713 N71 C71 N72 . . . . 175.(2) C711 N71 C71 S7 . . . . 171.6(16) C713 N71 C71 S7 . . . . -4.(3) C72 N72 C71 N71 . . . . -78.5(17) C72 N72 C71 S7 . . . . 100.6(9) Bi2 S7 C71 N71 . . . . -144.5(16) Bi2 S7 C71 N72 . . . . 36.6(8) C71 N72 C72 O7 . . . . 9.8(15) C71 N72 C72 C721 . . . . -171.2(8) C71 N71 C711 C712 . . . . -82.(3) C713 N71 C711 C712 . . . . 93.(2) C71 N71 C713 C714 . . . . -93.(3) C711 N71 C713 C714 . . . . 91.(3) O7 C72 C721 C722 . . . . 147.5(11) N72 C72 C721 C722 . . . . -31.6(13) O7 C72 C721 C726 . . . . -32.4(14) N72 C72 C721 C726 . . . . 148.5(8) C726 C721 C722 C723 . . . . 0 C72 C721 C722 C723 . . . . -179.9(9) C721 C722 C723 C724 . . . . 0 C722 C723 C724 C725 . . . . 0 C723 C724 C725 C726 . . . . 0 C724 C725 C726 C721 . . . . 0 C722 C721 C726 C725 . . . . 0 C72 C721 C726 C725 . . . . 179.9(9)