#------------------------------------------------------------------------------ #$Date: 2020-07-06 06:52:44 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253998 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240353.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_7240353 loop_ _publ_author_name 'Fritzsche, Ana-Maria' 'Scholz, Sebastian' 'Krasowska, Ma\/lgorzata' 'Bhattacharyya, Kalishankar' 'Toma, Ana Maria' 'Silvestru, Cristian' 'Korb, Marcus' 'R\"uffer, Tobias' 'Lang, Heinrich' 'Auer, Alexander A.' 'Mehring, Michael' _publ_section_title ; Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives. ; _journal_issue 18 _journal_name_full 'Physical chemistry chemical physics : PCCP' _journal_page_first 10189 _journal_page_last 10211 _journal_paper_doi 10.1039/c9cp06924k _journal_volume 22 _journal_year 2020 _chemical_formula_moiety 'C24 H18 Bi2 I4' _chemical_formula_sum 'C24 H18 Bi2 I4' _chemical_formula_weight 1231.94 _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 _audit_creation_method SHELXL-2013 _audit_update_record ; 2020-04-03 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; _cell_angle_alpha 102.420(3) _cell_angle_beta 93.506(3) _cell_angle_gamma 92.701(3) _cell_formula_units_Z 2 _cell_length_a 9.4889(9) _cell_length_b 9.9731(9) _cell_length_c 14.6288(13) _cell_measurement_reflns_used 9960 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.6584 _cell_measurement_theta_min 3.0975 _cell_volume 1346.9(2) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_collection 'APEX3 v2017.3-0' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker Venture D8' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0439 _diffrn_reflns_av_unetI/netI 0.0259 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 33289 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.727 _diffrn_reflns_theta_min 2.671 _exptl_absorpt_coefficient_mu 17.642 _exptl_absorpt_correction_T_max 0.99999 _exptl_absorpt_correction_T_min 0.23976 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 3.038 _exptl_crystal_description block _exptl_crystal_F_000 1080 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _refine_diff_density_max 1.686 _refine_diff_density_min -1.828 _refine_diff_density_rms 0.193 _refine_ls_extinction_coef 0.00178(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.131 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 272 _refine_ls_number_reflns 5105 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.131 _refine_ls_R_factor_all 0.0253 _refine_ls_R_factor_gt 0.0241 _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^)+(0.0238P)^2^+9.3482P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.0609 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4945 _reflns_number_total 5105 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cp06924k2.cif _cod_data_source_block shelx_CCDC3 _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 /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas Adding full bibliography for 7240350--7240358.cif. ; _cod_database_code 7240353 _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. ; _shelxl_version_number 2013-4 _shelx_res_file ; TITL mo_AP319_I_0m in P-1 CELL 0.71073 9.4889 9.9731 14.6288 102.420 93.506 92.701 ZERR 2.00 0.0009 0.0009 0.0013 0.003 0.003 0.003 LATT 1 SFAC C H I BI UNIT 48 36 8 4 MERG 2 OMIT 0 1 1 OMIT 0 0 2 OMIT 1 1 0 OMIT -1 -1 1 OMIT 0 -1 2 OMIT 1 -1 1 OMIT -1 0 1 OMIT -4 -5 2 OMIT 4 -4 2 OMIT -1 1 1 FMAP 2 PLAN 40 ACTA BOND $H CONF L.S. 5 TEMP -173.16 WGHT 0.023800 9.348201 EXTI 0.001783 FVAR 0.06310 C1 1 0.407543 0.060349 0.260813 11.00000 0.00862 0.00347 = 0.01712 0.00229 -0.00207 0.00066 C2 1 0.489049 -0.024886 0.200994 11.00000 0.01308 0.01498 = 0.01242 0.00356 0.00271 0.00672 AFIX 43 H10 2 0.501437 -0.009443 0.140051 11.00000 -1.20000 AFIX 0 C3 1 0.553050 -0.133235 0.229652 11.00000 0.01723 0.01500 = 0.01580 -0.00235 0.00017 0.00586 AFIX 43 H25 2 0.612141 -0.189449 0.189464 11.00000 -1.20000 AFIX 0 C4 1 0.530045 -0.158435 0.316910 11.00000 0.02196 0.00887 = 0.02316 0.00041 -0.00539 0.00021 AFIX 43 H26 2 0.571275 -0.233813 0.336137 11.00000 -1.20000 AFIX 0 C5 1 0.446131 -0.073199 0.377102 11.00000 0.01344 0.01227 = 0.01452 0.00316 0.00135 -0.00107 AFIX 43 H27 2 0.428944 -0.092446 0.436422 11.00000 -1.20000 AFIX 0 C6 1 0.387834 0.039128 0.350918 11.00000 0.01333 0.01107 = 0.00933 0.00044 0.00161 -0.00125 C7 1 0.314392 0.137249 0.419988 11.00000 0.01484 0.01448 = 0.01241 0.00398 0.00265 0.00602 C8 1 0.203726 0.090385 0.466085 11.00000 0.01550 0.02417 = 0.01771 0.00900 0.00164 -0.00264 AFIX 43 H31 2 0.169609 -0.003381 0.449345 11.00000 -1.20000 AFIX 0 C9 1 0.143610 0.181961 0.536794 11.00000 0.01432 0.05010 = 0.01349 0.00661 0.00440 0.01197 AFIX 43 H32 2 0.070296 0.149571 0.569457 11.00000 -1.20000 AFIX 0 C10 1 0.189247 0.318156 0.559604 11.00000 0.02078 0.04469 = 0.01187 0.00265 -0.00070 0.01709 AFIX 43 H1A 2 0.146906 0.379996 0.607378 11.00000 -1.20000 AFIX 0 C11 1 0.297500 0.365753 0.512810 11.00000 0.02842 0.02265 = 0.01164 0.00009 -0.00410 0.01264 AFIX 43 H30 2 0.329061 0.460252 0.528340 11.00000 -1.20000 AFIX 0 C12 1 0.359842 0.274459 0.442909 11.00000 0.01761 0.01620 = 0.01228 0.00517 0.00099 0.00495 AFIX 43 H29 2 0.433961 0.307055 0.410975 11.00000 -1.20000 AFIX 0 C21 1 -0.048337 0.383824 0.249898 11.00000 0.01114 0.00615 = 0.02087 0.00289 0.00297 0.00443 C22 1 0.040876 0.417024 0.331371 11.00000 0.00932 0.00926 = 0.02107 0.00006 0.00649 0.00227 AFIX 43 H2 2 0.034387 0.363541 0.377587 11.00000 -1.20000 AFIX 0 C23 1 0.140331 0.529026 0.345632 11.00000 0.01451 0.01725 = 0.01859 -0.00358 -0.00628 0.00208 AFIX 43 H3 2 0.201434 0.551625 0.401365 11.00000 -1.20000 AFIX 0 C24 1 0.149110 0.605664 0.279046 11.00000 0.01575 0.01039 = 0.02828 -0.00389 -0.00246 -0.00714 AFIX 43 H4 2 0.217328 0.681090 0.288445 11.00000 -1.20000 AFIX 0 C25 1 0.059898 0.574721 0.198184 11.00000 0.02409 0.01666 = 0.02160 0.00659 0.00161 -0.00458 AFIX 43 H5 2 0.064991 0.630809 0.153439 11.00000 -1.20000 AFIX 0 C26 1 -0.037274 0.462012 0.181898 11.00000 0.01249 0.00756 = 0.01692 -0.00120 0.00447 0.00211 C27 1 -0.133129 0.428570 0.094086 11.00000 0.01205 0.01451 = 0.01592 0.00844 0.00700 0.00042 C28 1 -0.149430 0.296283 0.038756 11.00000 0.01480 0.01620 = 0.01369 0.00727 0.00514 0.00278 AFIX 43 H20 2 -0.091066 0.227190 0.052350 11.00000 -1.20000 AFIX 0 C29 1 -0.251608 0.264436 -0.036992 11.00000 0.02528 0.01400 = 0.01327 0.00338 0.00446 0.00229 AFIX 43 H21 2 -0.266156 0.172702 -0.072687 11.00000 -1.20000 AFIX 0 C30 1 -0.330912 0.365975 -0.059715 11.00000 0.01738 0.01824 = 0.01765 0.00656 -0.00154 -0.00332 AFIX 43 H22 2 -0.400074 0.344231 -0.111285 11.00000 -1.20000 AFIX 0 C31 1 -0.310499 0.500028 -0.007752 11.00000 0.01557 0.01635 = 0.02243 0.01034 0.00203 0.00273 AFIX 43 H23 2 -0.364264 0.570324 -0.024348 11.00000 -1.20000 AFIX 0 C32 1 -0.211638 0.530930 0.068262 11.00000 0.01941 0.01061 = 0.01654 0.00102 0.00532 -0.00172 AFIX 43 H24 2 -0.197005 0.623015 0.103333 11.00000 -1.20000 AFIX 0 I1 3 0.540283 0.419102 0.230796 11.00000 0.01137 0.01101 = 0.01807 0.00540 0.00076 0.00108 I2 3 0.295301 0.119153 0.019055 11.00000 0.03218 0.01233 = 0.00934 0.00219 0.00269 0.00245 I3 3 0.016527 0.007070 0.208634 11.00000 0.01223 0.01020 = 0.02142 0.00247 0.00149 0.00188 I4 3 -0.234945 0.210479 0.415431 11.00000 0.01707 0.02058 = 0.01144 0.00598 0.00225 0.00155 BI1 4 0.282231 0.222680 0.214467 11.00000 0.01063 0.00925 = 0.00935 0.00129 0.00204 0.00277 BI2 4 -0.214206 0.207377 0.223637 11.00000 0.00987 0.01055 = 0.01005 0.00280 0.00045 -0.00054 HKLF 4 REM mo_AP319_I_0m in P-1 REM R1 = 0.0241 for 4945 Fo > 4sig(Fo) and 0.0253 for all 5105 data REM 272 parameters refined using 0 restraints END WGHT 0.0229 9.4338 REM Highest difference peak 1.686, deepest hole -1.828, 1-sigma level 0.193 Q1 1 0.2819 0.1247 0.2021 11.00000 0.05 1.69 Q2 1 0.2796 0.3163 0.2162 11.00000 0.05 1.52 Q3 1 -0.2153 0.1175 0.2195 11.00000 0.05 1.44 Q4 1 -0.2150 0.2941 0.2156 11.00000 0.05 1.33 Q5 1 -0.2270 0.3099 0.4134 11.00000 0.05 1.20 Q6 1 0.2949 0.2105 0.0280 11.00000 0.05 1.07 Q7 1 -0.2239 0.0986 0.4025 11.00000 0.05 0.96 Q8 1 -0.2377 0.1748 0.1599 11.00000 0.05 0.87 Q9 1 -0.1224 0.2077 0.2165 11.00000 0.05 0.84 Q10 1 0.2983 0.2658 0.2878 11.00000 0.05 0.82 Q11 1 0.3826 0.2286 0.2149 11.00000 0.05 0.82 Q12 1 0.0078 -0.0843 0.2030 11.00000 0.05 0.79 Q13 1 0.5456 0.3371 0.2427 11.00000 0.05 0.77 Q14 1 0.0420 0.4198 0.2316 11.00000 0.05 0.76 Q15 1 0.2853 0.0139 0.0099 11.00000 0.05 0.72 Q16 1 0.1853 0.2177 0.2185 11.00000 0.05 0.72 Q17 1 0.5370 0.5218 0.2308 11.00000 0.05 0.71 Q18 1 -0.3131 0.2020 0.2227 11.00000 0.05 0.69 Q19 1 0.1226 0.0472 0.1133 11.00000 0.05 0.69 Q20 1 0.2542 0.1867 0.1502 11.00000 0.05 0.69 Q21 1 0.0193 0.1051 0.2163 11.00000 0.05 0.69 Q22 1 0.3403 0.2815 0.1403 11.00000 0.05 0.68 Q23 1 0.1553 0.0513 0.1036 11.00000 0.05 0.66 Q24 1 0.2853 0.0793 0.2874 11.00000 0.05 0.65 Q25 1 0.2749 0.2168 0.4130 11.00000 0.05 0.63 Q26 1 -0.0072 -0.0218 0.1417 11.00000 0.05 0.62 Q27 1 -0.4066 0.1080 -0.0005 11.00000 0.05 0.61 Q28 1 -0.2051 0.2498 0.3144 11.00000 0.05 0.61 Q29 1 0.0657 0.1801 0.2377 11.00000 0.05 0.60 Q30 1 0.7529 -0.2166 0.1824 11.00000 0.05 0.60 Q31 1 -0.0776 -0.0021 0.2060 11.00000 0.05 0.60 Q32 1 0.4041 0.1358 0.0244 11.00000 0.05 0.59 Q33 1 -0.2280 0.0561 0.2799 11.00000 0.05 0.59 Q34 1 0.4022 0.1120 0.1976 11.00000 0.05 0.59 Q35 1 0.3097 0.1652 0.0965 11.00000 0.05 0.59 Q36 1 0.5391 0.4171 0.4270 11.00000 0.05 0.57 Q37 1 -0.2714 0.1281 0.4584 11.00000 0.05 0.56 Q38 1 0.4349 0.2738 0.2197 11.00000 0.05 0.55 Q39 1 0.2259 0.1628 0.2918 11.00000 0.05 0.55 Q40 1 0.2644 0.3161 0.4079 11.00000 0.05 0.55 ; _shelx_res_checksum 96885 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 C1 C 0.4075(6) 0.0603(6) 0.2608(4) 0.0098(11) Uani 1 1 d . . . . . C2 C 0.4890(6) -0.0249(6) 0.2010(4) 0.0131(12) Uani 1 1 d . . . . . H10 H 0.5014 -0.0094 0.1401 0.016 Uiso 1 1 calc R U . . . C3 C 0.5531(7) -0.1332(6) 0.2297(4) 0.0168(13) Uani 1 1 d . . . . . H25 H 0.6121 -0.1894 0.1895 0.020 Uiso 1 1 calc R U . . . C4 C 0.5300(7) -0.1584(6) 0.3169(5) 0.0188(13) Uani 1 1 d . . . . . H26 H 0.5713 -0.2338 0.3361 0.023 Uiso 1 1 calc R U . . . C5 C 0.4461(6) -0.0732(6) 0.3771(4) 0.0134(12) Uani 1 1 d . . . . . H27 H 0.4289 -0.0924 0.4364 0.016 Uiso 1 1 calc R U . . . C6 C 0.3878(6) 0.0391(6) 0.3509(4) 0.0115(11) Uani 1 1 d . . . . . C7 C 0.3144(6) 0.1372(6) 0.4200(4) 0.0135(12) Uani 1 1 d . . . . . C8 C 0.2037(7) 0.0904(7) 0.4661(4) 0.0186(13) Uani 1 1 d . . . . . H31 H 0.1696 -0.0034 0.4493 0.022 Uiso 1 1 calc R U . . . C9 C 0.1436(7) 0.1820(8) 0.5368(5) 0.0256(16) Uani 1 1 d . . . . . H32 H 0.0703 0.1496 0.5695 0.031 Uiso 1 1 calc R U . . . C10 C 0.1892(7) 0.3182(8) 0.5596(5) 0.0259(16) Uani 1 1 d . . . . . H1A H 0.1469 0.3800 0.6074 0.031 Uiso 1 1 calc R U . . . C11 C 0.2975(7) 0.3658(7) 0.5128(4) 0.0213(14) Uani 1 1 d . . . . . H30 H 0.3291 0.4603 0.5283 0.026 Uiso 1 1 calc R U . . . C12 C 0.3598(7) 0.2745(6) 0.4429(4) 0.0149(12) Uani 1 1 d . . . . . H29 H 0.4340 0.3071 0.4110 0.018 Uiso 1 1 calc R U . . . C21 C -0.0483(6) 0.3838(6) 0.2499(4) 0.0125(12) Uani 1 1 d . . . . . C22 C 0.0409(6) 0.4170(6) 0.3314(4) 0.0134(12) Uani 1 1 d . . . . . H2 H 0.0344 0.3635 0.3776 0.016 Uiso 1 1 calc R U . . . C23 C 0.1403(7) 0.5290(7) 0.3456(5) 0.0182(13) Uani 1 1 d . . . . . H3 H 0.2014 0.5516 0.4014 0.022 Uiso 1 1 calc R U . . . C24 C 0.1491(7) 0.6057(6) 0.2790(5) 0.0198(14) Uani 1 1 d . . . . . H4 H 0.2173 0.6811 0.2884 0.024 Uiso 1 1 calc R U . . . C25 C 0.0599(7) 0.5747(7) 0.1982(5) 0.0206(14) Uani 1 1 d . . . . . H5 H 0.0650 0.6308 0.1534 0.025 Uiso 1 1 calc R U . . . C26 C -0.0373(6) 0.4620(6) 0.1819(4) 0.0127(12) Uani 1 1 d . . . . . C27 C -0.1331(6) 0.4286(6) 0.0941(4) 0.0132(12) Uani 1 1 d . . . . . C28 C -0.1494(6) 0.2963(6) 0.0388(4) 0.0141(12) Uani 1 1 d . . . . . H20 H -0.0911 0.2272 0.0523 0.017 Uiso 1 1 calc R U . . . C29 C -0.2516(7) 0.2644(7) -0.0370(4) 0.0173(13) Uani 1 1 d . . . . . H21 H -0.2662 0.1727 -0.0727 0.021 Uiso 1 1 calc R U . . . C30 C -0.3309(7) 0.3660(7) -0.0597(4) 0.0176(13) Uani 1 1 d . . . . . H22 H -0.4001 0.3442 -0.1113 0.021 Uiso 1 1 calc R U . . . C31 C -0.3105(7) 0.5000(7) -0.0078(5) 0.0171(13) Uani 1 1 d . . . . . H23 H -0.3643 0.5703 -0.0243 0.021 Uiso 1 1 calc R U . . . C32 C -0.2116(7) 0.5309(6) 0.0683(4) 0.0157(12) Uani 1 1 d . . . . . H24 H -0.1970 0.6230 0.1033 0.019 Uiso 1 1 calc R U . . . I1 I 0.54028(4) 0.41910(4) 0.23080(3) 0.01315(10) Uani 1 1 d . . . . . I2 I 0.29530(5) 0.11915(4) 0.01906(3) 0.01789(10) Uani 1 1 d . . . . . I3 I 0.01653(4) 0.00707(4) 0.20863(3) 0.01471(10) Uani 1 1 d . . . . . I4 I -0.23495(4) 0.21048(4) 0.41543(3) 0.01593(10) Uani 1 1 d . . . . . Bi1 Bi 0.28223(2) 0.22268(2) 0.21447(2) 0.00973(7) Uani 1 1 d . . . . . Bi2 Bi -0.21421(2) 0.20738(2) 0.22364(2) 0.01013(7) Uani 1 1 d . . . . . 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 C1 0.009(3) 0.003(3) 0.017(3) 0.002(2) -0.002(2) 0.001(2) C2 0.013(3) 0.015(3) 0.012(3) 0.004(2) 0.003(2) 0.007(2) C3 0.017(3) 0.015(3) 0.016(3) -0.002(2) 0.000(2) 0.006(2) C4 0.022(3) 0.009(3) 0.023(3) 0.000(2) -0.005(3) 0.000(2) C5 0.013(3) 0.012(3) 0.015(3) 0.003(2) 0.001(2) -0.001(2) C6 0.013(3) 0.011(3) 0.009(3) 0.000(2) 0.002(2) -0.001(2) C7 0.015(3) 0.014(3) 0.012(3) 0.004(2) 0.003(2) 0.006(2) C8 0.016(3) 0.024(3) 0.018(3) 0.009(3) 0.002(3) -0.003(3) C9 0.014(3) 0.050(5) 0.013(3) 0.007(3) 0.004(3) 0.012(3) C10 0.021(3) 0.045(5) 0.012(3) 0.003(3) -0.001(3) 0.017(3) C11 0.028(4) 0.023(4) 0.012(3) 0.000(3) -0.004(3) 0.013(3) C12 0.018(3) 0.016(3) 0.012(3) 0.005(2) 0.001(2) 0.005(2) C21 0.011(3) 0.006(3) 0.021(3) 0.003(2) 0.003(2) 0.004(2) C22 0.009(3) 0.009(3) 0.021(3) 0.000(2) 0.006(2) 0.002(2) C23 0.015(3) 0.017(3) 0.019(3) -0.004(3) -0.006(2) 0.002(2) C24 0.016(3) 0.010(3) 0.028(4) -0.004(3) -0.002(3) -0.007(2) C25 0.024(3) 0.017(3) 0.022(3) 0.007(3) 0.002(3) -0.005(3) C26 0.012(3) 0.008(3) 0.017(3) -0.001(2) 0.004(2) 0.002(2) C27 0.012(3) 0.015(3) 0.016(3) 0.008(2) 0.007(2) 0.000(2) C28 0.015(3) 0.016(3) 0.014(3) 0.007(2) 0.005(2) 0.003(2) C29 0.025(3) 0.014(3) 0.013(3) 0.003(2) 0.004(3) 0.002(3) C30 0.017(3) 0.018(3) 0.018(3) 0.007(3) -0.002(3) -0.003(2) C31 0.016(3) 0.016(3) 0.022(3) 0.010(3) 0.002(3) 0.003(2) C32 0.019(3) 0.011(3) 0.017(3) 0.001(2) 0.005(2) -0.002(2) I1 0.01137(18) 0.01101(19) 0.0181(2) 0.00540(15) 0.00076(15) 0.00108(14) I2 0.0322(2) 0.0123(2) 0.00934(19) 0.00219(15) 0.00269(16) 0.00245(16) I3 0.01223(19) 0.01020(19) 0.0214(2) 0.00247(15) 0.00149(15) 0.00188(14) I4 0.0171(2) 0.0206(2) 0.01144(19) 0.00598(15) 0.00225(15) 0.00155(15) Bi1 0.01063(12) 0.00925(12) 0.00935(11) 0.00129(8) 0.00204(8) 0.00277(8) Bi2 0.00987(12) 0.01055(12) 0.01005(12) 0.00280(8) 0.00045(8) -0.00054(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' I I -0.4742 1.8119 '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' 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 C2 C1 C6 120.7(5) . . ? C2 C1 Bi1 122.3(4) . . ? C6 C1 Bi1 116.7(4) . . ? C1 C2 C3 120.3(6) . . ? C1 C2 H10 119.8 . . ? C3 C2 H10 119.8 . . ? C4 C3 C2 119.5(6) . . ? C4 C3 H25 120.2 . . ? C2 C3 H25 120.2 . . ? C3 C4 C5 120.2(6) . . ? C3 C4 H26 119.9 . . ? C5 C4 H26 119.9 . . ? C6 C5 C4 120.6(6) . . ? C6 C5 H27 119.7 . . ? C4 C5 H27 119.7 . . ? C5 C6 C1 118.5(5) . . ? C5 C6 C7 119.5(5) . . ? C1 C6 C7 121.8(5) . . ? C12 C7 C8 119.6(6) . . ? C12 C7 C6 120.1(6) . . ? C8 C7 C6 120.3(6) . . ? C9 C8 C7 119.7(6) . . ? C9 C8 H31 120.2 . . ? C7 C8 H31 120.2 . . ? C10 C9 C8 120.6(7) . . ? C10 C9 H32 119.7 . . ? C8 C9 H32 119.7 . . ? C9 C10 C11 119.9(6) . . ? C9 C10 H1A 120.0 . . ? C11 C10 H1A 120.0 . . ? C10 C11 C12 119.9(7) . . ? C10 C11 H30 120.1 . . ? C12 C11 H30 120.1 . . ? C7 C12 C11 120.3(6) . . ? C7 C12 H29 119.8 . . ? C11 C12 H29 119.8 . . ? C22 C21 C26 119.6(6) . . ? C22 C21 Bi2 122.1(4) . . ? C26 C21 Bi2 118.3(4) . . ? C21 C22 C23 120.2(6) . . ? C21 C22 H2 119.9 . . ? C23 C22 H2 119.9 . . ? C24 C23 C22 119.7(6) . . ? C24 C23 H3 120.2 . . ? C22 C23 H3 120.2 . . ? C23 C24 C25 120.7(6) . . ? C23 C24 H4 119.6 . . ? C25 C24 H4 119.6 . . ? C24 C25 C26 120.4(6) . . ? C24 C25 H5 119.8 . . ? C26 C25 H5 119.8 . . ? C25 C26 C21 119.4(6) . . ? C25 C26 C27 120.2(6) . . ? C21 C26 C27 120.4(5) . . ? C28 C27 C32 118.9(6) . . ? C28 C27 C26 121.4(5) . . ? C32 C27 C26 119.6(5) . . ? C27 C28 C29 120.2(6) . . ? C27 C28 H20 119.9 . . ? C29 C28 H20 119.9 . . ? C30 C29 C28 119.9(6) . . ? C30 C29 H21 120.0 . . ? C28 C29 H21 120.0 . . ? C29 C30 C31 120.3(6) . . ? C29 C30 H22 119.8 . . ? C31 C30 H22 119.8 . . ? C32 C31 C30 119.7(6) . . ? C32 C31 H23 120.1 . . ? C30 C31 H23 120.1 . . ? C31 C32 C27 120.8(6) . . ? C31 C32 H24 119.6 . . ? C27 C32 H24 119.6 . . ? Bi1 I1 Bi2 100.114(14) . 1_655 ? Bi2 I3 Bi1 98.170(14) . . ? C1 Bi1 I2 96.25(15) . . ? C1 Bi1 I1 92.88(14) . . ? I2 Bi1 I1 94.078(13) . . ? C1 Bi1 I3 84.07(14) . . ? I2 Bi1 I3 88.367(13) . . ? I1 Bi1 I3 176.289(12) . . ? C21 Bi2 I4 94.45(16) . . ? C21 Bi2 I3 89.74(14) . . ? I4 Bi2 I3 92.031(13) . . ? C21 Bi2 I1 90.34(14) . 1_455 ? I4 Bi2 I1 90.211(12) . 1_455 ? I3 Bi2 I1 177.743(12) . 1_455 ? 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 C1 C2 1.382(8) . ? C1 C6 1.401(8) . ? C1 Bi1 2.247(5) . ? C2 C3 1.392(8) . ? C2 H10 0.9500 . ? C3 C4 1.381(9) . ? C3 H25 0.9500 . ? C4 C5 1.400(9) . ? C4 H26 0.9500 . ? C5 C6 1.387(8) . ? C5 H27 0.9500 . ? C6 C7 1.480(8) . ? C7 C12 1.379(9) . ? C7 C8 1.397(9) . ? C8 C9 1.394(9) . ? C8 H31 0.9500 . ? C9 C10 1.370(11) . ? C9 H32 0.9500 . ? C10 C11 1.389(10) . ? C10 H1A 0.9500 . ? C11 C12 1.396(9) . ? C11 H30 0.9500 . ? C12 H29 0.9500 . ? C21 C22 1.388(9) . ? C21 C26 1.395(9) . ? C21 Bi2 2.257(6) . ? C22 C23 1.399(9) . ? C22 H2 0.9500 . ? C23 C24 1.365(10) . ? C23 H3 0.9500 . ? C24 C25 1.381(9) . ? C24 H4 0.9500 . ? C25 C26 1.390(9) . ? C25 H5 0.9500 . ? C26 C27 1.494(8) . ? C27 C28 1.388(9) . ? C27 C32 1.394(9) . ? C28 C29 1.399(9) . ? C28 H20 0.9500 . ? C29 C30 1.374(9) . ? C29 H21 0.9500 . ? C30 C31 1.387(9) . ? C30 H22 0.9500 . ? C31 C32 1.382(9) . ? C31 H23 0.9500 . ? C32 H24 0.9500 . ? I1 Bi1 3.0274(5) . ? I1 Bi2 3.2086(5) 1_655 ? I2 Bi1 2.8353(5) . ? I3 Bi2 3.0191(5) . ? I3 Bi1 3.2205(5) . ? I4 Bi2 2.8183(5) . ? Bi2 I1 3.2086(5) 1_455 ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -0.1(9) . . . . ? Bi1 C1 C2 C3 -173.3(4) . . . . ? C1 C2 C3 C4 2.6(9) . . . . ? C2 C3 C4 C5 -1.8(9) . . . . ? C3 C4 C5 C6 -1.5(9) . . . . ? C4 C5 C6 C1 3.9(9) . . . . ? C4 C5 C6 C7 -172.5(6) . . . . ? C2 C1 C6 C5 -3.1(9) . . . . ? Bi1 C1 C6 C5 170.5(4) . . . . ? C2 C1 C6 C7 173.2(6) . . . . ? Bi1 C1 C6 C7 -13.2(7) . . . . ? C5 C6 C7 C12 121.8(6) . . . . ? C1 C6 C7 C12 -54.5(8) . . . . ? C5 C6 C7 C8 -54.7(8) . . . . ? C1 C6 C7 C8 129.0(6) . . . . ? C12 C7 C8 C9 -2.1(9) . . . . ? C6 C7 C8 C9 174.5(6) . . . . ? C7 C8 C9 C10 1.9(10) . . . . ? C8 C9 C10 C11 -0.7(10) . . . . ? C9 C10 C11 C12 -0.3(9) . . . . ? C8 C7 C12 C11 1.1(9) . . . . ? C6 C7 C12 C11 -175.5(6) . . . . ? C10 C11 C12 C7 0.1(9) . . . . ? C26 C21 C22 C23 0.6(8) . . . . ? Bi2 C21 C22 C23 -178.7(4) . . . . ? C21 C22 C23 C24 0.1(9) . . . . ? C22 C23 C24 C25 0.7(10) . . . . ? C23 C24 C25 C26 -2.1(10) . . . . ? C24 C25 C26 C21 2.8(9) . . . . ? C24 C25 C26 C27 -179.7(6) . . . . ? C22 C21 C26 C25 -2.1(9) . . . . ? Bi2 C21 C26 C25 177.3(4) . . . . ? C22 C21 C26 C27 -179.5(5) . . . . ? Bi2 C21 C26 C27 -0.2(7) . . . . ? C25 C26 C27 C28 131.2(6) . . . . ? C21 C26 C27 C28 -51.4(8) . . . . ? C25 C26 C27 C32 -50.9(8) . . . . ? C21 C26 C27 C32 126.5(6) . . . . ? C32 C27 C28 C29 -5.3(9) . . . . ? C26 C27 C28 C29 172.7(6) . . . . ? C27 C28 C29 C30 3.4(9) . . . . ? C28 C29 C30 C31 -0.2(10) . . . . ? C29 C30 C31 C32 -1.2(10) . . . . ? C30 C31 C32 C27 -0.7(9) . . . . ? C28 C27 C32 C31 3.9(9) . . . . ? C26 C27 C32 C31 -174.1(6) . . . . ?