#------------------------------------------------------------------------------ #$Date: 2020-04-21 04:57:05 +0300 (Tue, 21 Apr 2020) $ #$Revision: 250973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240358.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_7240358 loop_ _publ_author_name 'Mehring, Michael' 'Preda, Ana Maria' 'Scholz, Sebastian' 'Krasowska, Malgorzata' 'Bhattacharyya, Kalishankar' 'Toma, Ana Maria' 'Silvestru, Cristian' 'Korb, Marcus' 'Rueffer, Tobias' 'Lang, Heinrich' 'Auer, Alexander A.' _publ_section_title ; Evaluation of bismuth-based dispersion energy donors -- synthesis, structure and theoretical study of 2-biphenylbismuth(III) derivatives ; _journal_name_full 'Physical Chemistry Chemical Physics' _journal_paper_doi 10.1039/C9CP06924K _journal_year 2020 _chemical_formula_moiety 'C24 H18 Bi Cl' _chemical_formula_sum 'C24 H18 Bi Cl' _chemical_formula_weight 550.81 _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 78.588(1) _cell_angle_beta 86.690(1) _cell_angle_gamma 78.695(1) _cell_formula_units_Z 4 _cell_length_a 9.9371(3) _cell_length_b 11.3295(4) _cell_length_c 17.9137(6) _cell_measurement_reflns_used 117 _cell_measurement_temperature 100 _cell_measurement_theta_max 68.0263 _cell_measurement_theta_min 4.0739 _cell_volume 1938.16(11) _computing_cell_refinement 'APEX3 v2017.3-0 (Bruker AXS)' _computing_data_collection 'APEX3 v2017.3-0 (Bruker AXS)' _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 0.949 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker venture d8' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_av_unetI/netI 0.0317 _diffrn_reflns_Laue_measured_fraction_full 0.949 _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 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 26560 _diffrn_reflns_point_group_measured_fraction_full 0.949 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 65.774 _diffrn_reflns_theta_min 2.517 _exptl_absorpt_coefficient_mu 19.133 _exptl_absorpt_correction_T_max 0.21 _exptl_absorpt_correction_T_min 0.03 _exptl_absorpt_correction_type 'Numerical Mu From Formula' _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.888 _exptl_crystal_description needle _exptl_crystal_F_000 1048 _exptl_crystal_size_max 0.270 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.120 _refine_diff_density_max 1.026 _refine_diff_density_min -1.224 _refine_diff_density_rms 0.114 _refine_ls_extinction_coef 0.00027(2) _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 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 470 _refine_ls_number_reflns 6656 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all 0.0222 _refine_ls_R_factor_gt 0.0210 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+2.2486P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0521 _refine_ls_wR_factor_ref 0.0528 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6395 _reflns_number_total 6656 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cp06924k2.cif _cod_data_source_block shelx_CCDC6 _cod_database_code 7240358 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.079 _shelx_estimated_absorpt_t_max 0.207 _shelxl_version_number 2013-4 _shelx_res_file ; TITL SS_004 in P-1 CELL 1.54178 9.9371 11.3295 17.9137 78.588 86.690 78.695 ZERR 4.00 0.0003 0.0004 0.0006 0.001 0.001 0.001 LATT 1 SFAC C H BI CL UNIT 96 72 4 4 MERG 2 OMIT 2 10 16 OMIT -1 12 10 FMAP 2 PLAN 20 SIZE 0.120 0.120 0.270 ACTA BOND $H CONF L.S. 10 TEMP -173.13 WGHT 0.022200 2.248600 EXTI 0.000273 FVAR 0.09783 BI1 3 -0.153256 0.671487 0.018416 11.00000 0.01724 0.01485 = 0.01865 -0.00299 -0.00106 -0.00166 BI2 3 0.641758 0.315696 0.526911 11.00000 0.02065 0.01554 = 0.01959 -0.00329 -0.00172 -0.00266 CL1 4 -0.403432 0.666069 0.046788 11.00000 0.01821 0.02214 = 0.02790 -0.00450 -0.00066 -0.00323 CL2 4 0.874183 0.293652 0.582283 11.00000 0.02322 0.02415 = 0.02971 -0.00685 -0.00617 -0.00389 C1 1 -0.143297 0.748708 0.124823 11.00000 0.02130 0.01836 = 0.01950 -0.00418 0.00082 -0.00616 C2 1 -0.242587 0.849404 0.135710 11.00000 0.02255 0.01722 = 0.02672 -0.00309 0.00161 -0.00343 AFIX 43 H2 2 -0.301874 0.892150 0.095376 11.00000 -1.20000 AFIX 0 C3 1 -0.255529 0.887940 0.205606 11.00000 0.03185 0.02127 = 0.02746 -0.00833 0.00793 -0.00413 AFIX 43 H3 2 -0.322557 0.957445 0.212519 11.00000 -1.20000 AFIX 0 C4 1 -0.170598 0.824748 0.264758 11.00000 0.03510 0.02642 = 0.02275 -0.00878 0.00793 -0.01052 AFIX 43 H4 2 -0.180458 0.849885 0.312641 11.00000 -1.20000 AFIX 0 C5 1 -0.071251 0.724889 0.254165 11.00000 0.03232 0.02764 = 0.02078 -0.00478 -0.00284 -0.00828 AFIX 43 H5 2 -0.013297 0.682243 0.295109 11.00000 -1.20000 AFIX 0 C6 1 -0.054364 0.685264 0.183977 11.00000 0.02320 0.01923 = 0.02106 -0.00216 -0.00042 -0.00678 C7 1 0.059012 0.581324 0.175110 11.00000 0.02449 0.01901 = 0.02263 -0.00531 -0.00597 -0.00406 C8 1 0.078522 0.473485 0.229708 11.00000 0.02992 0.02435 = 0.02230 -0.00167 -0.00436 -0.00567 AFIX 43 H8 2 0.016311 0.465057 0.271874 11.00000 -1.20000 AFIX 0 C9 1 0.187397 0.378346 0.223373 11.00000 0.03346 0.02168 = 0.02799 -0.00103 -0.00982 -0.00273 AFIX 43 H9 2 0.198704 0.305210 0.260878 11.00000 -1.20000 AFIX 0 C10 1 0.280015 0.389469 0.162444 11.00000 0.03146 0.02163 = 0.03594 -0.00895 -0.01009 0.00510 AFIX 43 H10 2 0.354077 0.323884 0.157976 11.00000 -1.20000 AFIX 0 C11 1 0.263787 0.497121 0.107996 11.00000 0.02562 0.02776 = 0.02726 -0.00723 -0.00181 -0.00214 AFIX 43 H11 2 0.327811 0.505886 0.066730 11.00000 -1.20000 AFIX 0 C12 1 0.153295 0.592207 0.114106 11.00000 0.02662 0.01982 = 0.02162 -0.00656 -0.00459 -0.00353 AFIX 43 H12 2 0.141903 0.665160 0.076450 11.00000 -1.20000 AFIX 0 C13 1 -0.199853 0.859279 -0.057180 11.00000 0.02464 0.01468 = 0.01881 -0.00201 -0.00328 -0.00272 C14 1 -0.330151 0.932416 -0.065147 11.00000 0.02326 0.02512 = 0.02508 -0.00333 -0.00132 -0.00366 AFIX 43 H14 2 -0.407496 0.900187 -0.042649 11.00000 -1.20000 AFIX 0 C15 1 -0.348091 1.052362 -0.105791 11.00000 0.02275 0.02754 = 0.02778 -0.00699 -0.00325 0.00176 AFIX 43 H15 2 -0.437437 1.101470 -0.111455 11.00000 -1.20000 AFIX 0 C16 1 -0.235609 1.099762 -0.137859 11.00000 0.03605 0.01923 = 0.02598 -0.00062 -0.00909 -0.00533 AFIX 43 H16 2 -0.247750 1.182238 -0.164601 11.00000 -1.20000 AFIX 0 C17 1 -0.105002 1.027986 -0.131367 11.00000 0.02686 0.01884 = 0.02502 -0.00182 -0.00204 -0.00523 AFIX 43 H17 2 -0.028242 1.061082 -0.153945 11.00000 -1.20000 AFIX 0 C18 1 -0.086563 0.906744 -0.091496 11.00000 0.02317 0.02314 = 0.01804 -0.00563 -0.00334 -0.00401 C19 1 0.053725 0.829028 -0.085625 11.00000 0.02255 0.01967 = 0.01681 0.00000 0.00011 -0.00239 C20 1 0.161796 0.867853 -0.056213 11.00000 0.02542 0.02060 = 0.02540 -0.00180 -0.00160 -0.00718 AFIX 43 H20 2 0.145469 0.943780 -0.039200 11.00000 -1.20000 AFIX 0 C21 1 0.292654 0.795931 -0.051797 11.00000 0.02396 0.02837 = 0.03482 0.00177 -0.00406 -0.00952 AFIX 43 H21 2 0.365423 0.822780 -0.031831 11.00000 -1.20000 AFIX 0 C22 1 0.317215 0.684121 -0.076721 11.00000 0.02226 0.02884 = 0.02659 0.00268 0.00153 -0.00021 AFIX 43 H22 2 0.406649 0.634959 -0.073555 11.00000 -1.20000 AFIX 0 C23 1 0.211481 0.644890 -0.106008 11.00000 0.02960 0.02177 = 0.02145 -0.00076 0.00334 -0.00182 AFIX 43 H23 2 0.228368 0.569176 -0.123290 11.00000 -1.20000 AFIX 0 C24 1 0.080062 0.716849 -0.110072 11.00000 0.02216 0.02304 = 0.01781 0.00030 0.00101 -0.00723 AFIX 43 H24 2 0.007528 0.689232 -0.129714 11.00000 -1.20000 AFIX 0 C25 1 0.740027 0.212795 0.435557 11.00000 0.02023 0.02236 = 0.02357 -0.00620 0.00074 -0.00723 C26 1 0.830370 0.101918 0.455265 11.00000 0.02336 0.02646 = 0.02591 -0.00664 -0.00680 -0.00304 AFIX 43 H26 2 0.840091 0.063941 0.507423 11.00000 -1.20000 AFIX 0 C27 1 0.906543 0.045575 0.400528 11.00000 0.02189 0.02388 = 0.03759 -0.00917 -0.00572 0.00016 AFIX 43 H27 2 0.966466 -0.031126 0.414951 11.00000 -1.20000 AFIX 0 C28 1 0.894704 0.102169 0.324111 11.00000 0.02654 0.03098 = 0.03314 -0.01280 0.00530 -0.00200 AFIX 43 H28 2 0.948330 0.065066 0.286304 11.00000 -1.20000 AFIX 0 C29 1 0.804618 0.212674 0.303252 11.00000 0.03362 0.02822 = 0.02326 -0.00366 0.00272 -0.00634 AFIX 43 H29 2 0.796503 0.250731 0.251047 11.00000 -1.20000 AFIX 0 C30 1 0.725530 0.268670 0.358397 11.00000 0.02424 0.02182 = 0.02420 -0.00358 -0.00004 -0.00585 C31 1 0.624739 0.385340 0.333204 11.00000 0.02800 0.01905 = 0.01867 -0.00439 -0.00146 -0.00313 C32 1 0.667499 0.485029 0.285447 11.00000 0.03649 0.02670 = 0.02335 -0.00586 0.00475 -0.01102 AFIX 43 H32 2 0.760938 0.478985 0.269286 11.00000 -1.20000 AFIX 0 C33 1 0.574375 0.592956 0.261409 11.00000 0.05218 0.02198 = 0.02305 -0.00092 -0.00002 -0.00974 AFIX 43 H33 2 0.604498 0.660837 0.229627 11.00000 -1.20000 AFIX 0 C34 1 0.436763 0.601551 0.283954 11.00000 0.04711 0.01870 = 0.02569 -0.00521 -0.00853 0.00267 AFIX 43 H34 2 0.372830 0.675134 0.267454 11.00000 -1.20000 AFIX 0 C35 1 0.393446 0.502179 0.330619 11.00000 0.03208 0.02411 = 0.02672 -0.00749 -0.00613 -0.00150 AFIX 43 H35 2 0.299559 0.507594 0.345738 11.00000 -1.20000 AFIX 0 C36 1 0.487038 0.394838 0.355266 11.00000 0.03056 0.02264 = 0.01951 -0.00443 -0.00217 -0.00757 AFIX 43 H36 2 0.456787 0.327375 0.387441 11.00000 -1.20000 AFIX 0 C37 1 0.600290 0.144807 0.606770 11.00000 0.02892 0.01703 = 0.01769 -0.00537 0.00220 -0.00454 C38 1 0.694384 0.073304 0.659799 11.00000 0.02591 0.02404 = 0.02412 -0.00657 -0.00039 -0.00303 AFIX 43 H38 2 0.777891 0.098855 0.666025 11.00000 -1.20000 AFIX 0 C39 1 0.666904 -0.035563 0.703838 11.00000 0.03366 0.02148 = 0.02366 -0.00460 -0.00324 0.00272 AFIX 43 H39 2 0.729981 -0.082924 0.741166 11.00000 -1.20000 AFIX 0 C40 1 0.546172 -0.074518 0.692739 11.00000 0.04031 0.01722 = 0.02706 -0.00223 0.00343 -0.00314 AFIX 43 H40 2 0.528681 -0.150411 0.721044 11.00000 -1.20000 AFIX 0 C41 1 0.451563 -0.002710 0.640468 11.00000 0.02989 0.02112 = 0.02572 -0.01014 0.00413 -0.00429 AFIX 43 H41 2 0.369531 -0.029958 0.633322 11.00000 -1.20000 AFIX 0 C42 1 0.475116 0.108692 0.598342 11.00000 0.02551 0.01902 = 0.01963 -0.00506 0.00239 -0.00166 C43 1 0.367438 0.190107 0.547789 11.00000 0.02065 0.02294 = 0.02119 -0.00191 0.00447 -0.00621 C44 1 0.312702 0.148281 0.489718 11.00000 0.02858 0.02247 = 0.02409 -0.00383 0.00207 -0.00879 AFIX 43 H44 2 0.347825 0.068154 0.480425 11.00000 -1.20000 AFIX 0 C45 1 0.206828 0.224047 0.445582 11.00000 0.02857 0.03343 = 0.02428 -0.00341 -0.00120 -0.00890 AFIX 43 H45 2 0.169751 0.195359 0.406351 11.00000 -1.20000 AFIX 0 C46 1 0.155350 0.341467 0.458813 11.00000 0.02272 0.03297 = 0.03269 0.00477 -0.00023 -0.00266 AFIX 43 H46 2 0.083145 0.392812 0.428614 11.00000 -1.20000 AFIX 0 C47 1 0.208625 0.383527 0.515481 11.00000 0.02590 0.01969 = 0.03396 -0.00149 0.00318 -0.00129 AFIX 43 H47 2 0.173124 0.463911 0.524225 11.00000 -1.20000 AFIX 0 C48 1 0.314538 0.308792 0.560208 11.00000 0.02340 0.01854 = 0.02840 -0.00264 0.00367 -0.00639 AFIX 43 H48 2 0.350909 0.338504 0.599227 11.00000 -1.20000 AFIX 0 HKLF 4 REM SS_004 in P-1 REM R1 = 0.0210 for 6395 Fo > 4sig(Fo) and 0.0222 for all 6656 data REM 470 parameters refined using 0 restraints END WGHT 0.0221 2.2475 REM Highest difference peak 1.026, deepest hole -1.224, 1-sigma level 0.114 Q1 1 -0.1453 0.6524 0.0685 11.00000 0.05 1.03 Q2 1 -0.1403 0.6890 -0.0275 11.00000 0.05 1.02 Q3 1 0.6337 0.3416 0.4762 11.00000 0.05 1.00 Q4 1 0.6553 0.2955 0.5808 11.00000 0.05 0.90 Q5 1 0.6752 0.3924 0.4956 11.00000 0.05 0.60 Q6 1 0.5778 0.4391 0.5021 11.00000 0.05 0.60 Q7 1 -0.2024 0.7999 -0.0163 11.00000 0.05 0.56 Q8 1 -0.0676 0.5618 0.0299 11.00000 0.05 0.53 Q9 1 -0.1199 0.7521 -0.0138 11.00000 0.05 0.53 Q10 1 0.5982 0.5160 0.4993 11.00000 0.05 0.53 Q11 1 0.6747 0.1901 0.5595 11.00000 0.05 0.52 Q12 1 0.1170 0.5326 -0.0474 11.00000 0.05 0.49 Q13 1 0.1857 0.5273 -0.0587 11.00000 0.05 0.44 Q14 1 -0.1813 0.5980 0.0441 11.00000 0.05 0.44 Q15 1 0.6929 0.1035 0.5441 11.00000 0.05 0.43 Q16 1 0.3593 0.3804 0.5157 11.00000 0.05 0.43 Q17 1 0.8483 0.2736 0.6320 11.00000 0.05 0.42 Q18 1 -0.1407 0.8800 -0.0567 11.00000 0.05 0.42 Q19 1 -0.1913 0.8788 -0.0081 11.00000 0.05 0.41 Q20 1 0.8367 0.2832 0.5399 11.00000 0.05 0.41 ; _shelx_res_checksum 69739 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Bi1 Bi -0.15326(2) 0.67149(2) 0.01842(2) 0.01710(6) Uani 1 1 d . . . . . Bi2 Bi 0.64176(2) 0.31570(2) 0.52691(2) 0.01865(6) Uani 1 1 d . . . . . Cl1 Cl -0.40343(8) 0.66607(7) 0.04679(5) 0.02286(16) Uani 1 1 d . . . . . Cl2 Cl 0.87418(8) 0.29365(8) 0.58228(5) 0.02531(17) Uani 1 1 d . . . . . C1 C -0.1433(3) 0.7487(3) 0.12482(18) 0.0194(6) Uani 1 1 d . . . . . C2 C -0.2426(4) 0.8494(3) 0.1357(2) 0.0224(7) Uani 1 1 d . . . . . H2 H -0.3019 0.8922 0.0954 0.027 Uiso 1 1 calc R U . . . C3 C -0.2555(4) 0.8879(3) 0.2056(2) 0.0268(7) Uani 1 1 d . . . . . H3 H -0.3226 0.9574 0.2125 0.032 Uiso 1 1 calc R U . . . C4 C -0.1706(4) 0.8247(3) 0.2648(2) 0.0272(8) Uani 1 1 d . . . . . H4 H -0.1805 0.8499 0.3126 0.033 Uiso 1 1 calc R U . . . C5 C -0.0713(4) 0.7249(3) 0.2542(2) 0.0264(7) Uani 1 1 d . . . . . H5 H -0.0133 0.6822 0.2951 0.032 Uiso 1 1 calc R U . . . C6 C -0.0544(3) 0.6853(3) 0.18398(19) 0.0210(7) Uani 1 1 d . . . . . C7 C 0.0590(4) 0.5813(3) 0.17511(19) 0.0216(7) Uani 1 1 d . . . . . C8 C 0.0785(4) 0.4735(3) 0.2297(2) 0.0257(7) Uani 1 1 d . . . . . H8 H 0.0163 0.4651 0.2719 0.031 Uiso 1 1 calc R U . . . C9 C 0.1874(4) 0.3783(3) 0.2234(2) 0.0282(8) Uani 1 1 d . . . . . H9 H 0.1987 0.3052 0.2609 0.034 Uiso 1 1 calc R U . . . C10 C 0.2800(4) 0.3895(4) 0.1624(2) 0.0302(8) Uani 1 1 d . . . . . H10 H 0.3541 0.3239 0.1580 0.036 Uiso 1 1 calc R U . . . C11 C 0.2638(4) 0.4971(4) 0.1080(2) 0.0270(7) Uani 1 1 d . . . . . H11 H 0.3278 0.5059 0.0667 0.032 Uiso 1 1 calc R U . . . C12 C 0.1533(4) 0.5922(3) 0.11411(19) 0.0223(7) Uani 1 1 d . . . . . H12 H 0.1419 0.6652 0.0764 0.027 Uiso 1 1 calc R U . . . C13 C -0.1999(3) 0.8593(3) -0.05718(18) 0.0196(6) Uani 1 1 d . . . . . C14 C -0.3302(4) 0.9324(3) -0.0651(2) 0.0248(7) Uani 1 1 d . . . . . H14 H -0.4075 0.9002 -0.0426 0.030 Uiso 1 1 calc R U . . . C15 C -0.3481(4) 1.0524(4) -0.1058(2) 0.0266(7) Uani 1 1 d . . . . . H15 H -0.4374 1.1015 -0.1115 0.032 Uiso 1 1 calc R U . . . C16 C -0.2356(4) 1.0998(3) -0.1379(2) 0.0272(8) Uani 1 1 d . . . . . H16 H -0.2477 1.1822 -0.1646 0.033 Uiso 1 1 calc R U . . . C17 C -0.1050(4) 1.0280(3) -0.1314(2) 0.0237(7) Uani 1 1 d . . . . . H17 H -0.0282 1.0611 -0.1539 0.028 Uiso 1 1 calc R U . . . C18 C -0.0866(3) 0.9067(3) -0.09150(18) 0.0211(7) Uani 1 1 d . . . . . C19 C 0.0537(3) 0.8290(3) -0.08563(18) 0.0204(7) Uani 1 1 d . . . . . C20 C 0.1618(4) 0.8679(3) -0.0562(2) 0.0237(7) Uani 1 1 d . . . . . H20 H 0.1455 0.9438 -0.0392 0.028 Uiso 1 1 calc R U . . . C21 C 0.2927(4) 0.7959(4) -0.0518(2) 0.0294(8) Uani 1 1 d . . . . . H21 H 0.3654 0.8228 -0.0318 0.035 Uiso 1 1 calc R U . . . C22 C 0.3172(4) 0.6841(4) -0.0767(2) 0.0277(8) Uani 1 1 d . . . . . H22 H 0.4066 0.6350 -0.0736 0.033 Uiso 1 1 calc R U . . . C23 C 0.2115(4) 0.6449(3) -0.1060(2) 0.0253(7) Uani 1 1 d . . . . . H23 H 0.2284 0.5692 -0.1233 0.030 Uiso 1 1 calc R U . . . C24 C 0.0801(3) 0.7168(3) -0.11007(18) 0.0212(7) Uani 1 1 d . . . . . H24 H 0.0075 0.6892 -0.1297 0.025 Uiso 1 1 calc R U . . . C25 C 0.7400(3) 0.2128(3) 0.43556(19) 0.0214(7) Uani 1 1 d . . . . . C26 C 0.8304(4) 0.1019(3) 0.4553(2) 0.0250(7) Uani 1 1 d . . . . . H26 H 0.8401 0.0639 0.5074 0.030 Uiso 1 1 calc R U . . . C27 C 0.9065(4) 0.0456(3) 0.4005(2) 0.0277(8) Uani 1 1 d . . . . . H27 H 0.9665 -0.0311 0.4150 0.033 Uiso 1 1 calc R U . . . C28 C 0.8947(4) 0.1022(4) 0.3241(2) 0.0300(8) Uani 1 1 d . . . . . H28 H 0.9483 0.0651 0.2863 0.036 Uiso 1 1 calc R U . . . C29 C 0.8046(4) 0.2127(4) 0.3033(2) 0.0286(8) Uani 1 1 d . . . . . H29 H 0.7965 0.2507 0.2510 0.034 Uiso 1 1 calc R U . . . C30 C 0.7255(4) 0.2687(3) 0.3584(2) 0.0233(7) Uani 1 1 d . . . . . C31 C 0.6247(4) 0.3853(3) 0.33320(19) 0.0219(7) Uani 1 1 d . . . . . C32 C 0.6675(4) 0.4850(4) 0.2854(2) 0.0282(8) Uani 1 1 d . . . . . H32 H 0.7609 0.4790 0.2693 0.034 Uiso 1 1 calc R U . . . C33 C 0.5744(5) 0.5930(4) 0.2614(2) 0.0325(8) Uani 1 1 d . . . . . H33 H 0.6045 0.6608 0.2296 0.039 Uiso 1 1 calc R U . . . C34 C 0.4368(4) 0.6016(3) 0.2840(2) 0.0313(8) Uani 1 1 d . . . . . H34 H 0.3728 0.6751 0.2675 0.038 Uiso 1 1 calc R U . . . C35 C 0.3934(4) 0.5022(4) 0.3306(2) 0.0276(8) Uani 1 1 d . . . . . H35 H 0.2996 0.5076 0.3457 0.033 Uiso 1 1 calc R U . . . C36 C 0.4870(4) 0.3948(3) 0.35527(19) 0.0238(7) Uani 1 1 d . . . . . H36 H 0.4568 0.3274 0.3874 0.029 Uiso 1 1 calc R U . . . C37 C 0.6003(4) 0.1448(3) 0.60677(18) 0.0210(7) Uani 1 1 d . . . . . C38 C 0.6944(4) 0.0733(3) 0.6598(2) 0.0247(7) Uani 1 1 d . . . . . H38 H 0.7779 0.0989 0.6660 0.030 Uiso 1 1 calc R U . . . C39 C 0.6669(4) -0.0356(3) 0.7038(2) 0.0272(7) Uani 1 1 d . . . . . H39 H 0.7300 -0.0829 0.7412 0.033 Uiso 1 1 calc R U . . . C40 C 0.5462(4) -0.0745(3) 0.6927(2) 0.0290(8) Uani 1 1 d . . . . . H40 H 0.5287 -0.1504 0.7210 0.035 Uiso 1 1 calc R U . . . C41 C 0.4516(4) -0.0027(3) 0.6405(2) 0.0250(7) Uani 1 1 d . . . . . H41 H 0.3695 -0.0300 0.6333 0.030 Uiso 1 1 calc R U . . . C42 C 0.4751(4) 0.1087(3) 0.59834(19) 0.0217(7) Uani 1 1 d . . . . . C43 C 0.3674(3) 0.1901(3) 0.54779(19) 0.0218(7) Uani 1 1 d . . . . . C44 C 0.3127(4) 0.1483(3) 0.4897(2) 0.0247(7) Uani 1 1 d . . . . . H44 H 0.3478 0.0682 0.4804 0.030 Uiso 1 1 calc R U . . . C45 C 0.2068(4) 0.2240(4) 0.4456(2) 0.0286(8) Uani 1 1 d . . . . . H45 H 0.1698 0.1954 0.4064 0.034 Uiso 1 1 calc R U . . . C46 C 0.1553(4) 0.3415(4) 0.4588(2) 0.0314(8) Uani 1 1 d . . . . . H46 H 0.0831 0.3928 0.4286 0.038 Uiso 1 1 calc R U . . . C47 C 0.2086(4) 0.3835(3) 0.5155(2) 0.0276(8) Uani 1 1 d . . . . . H47 H 0.1731 0.4639 0.5242 0.033 Uiso 1 1 calc R U . . . C48 C 0.3145(4) 0.3088(3) 0.5602(2) 0.0235(7) Uani 1 1 d . . . . . H48 H 0.3509 0.3385 0.5992 0.028 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Bi1 0.01724(8) 0.01485(8) 0.01865(8) -0.00299(5) -0.00106(5) -0.00166(5) Bi2 0.02065(8) 0.01554(8) 0.01959(8) -0.00329(5) -0.00172(5) -0.00266(5) Cl1 0.0182(4) 0.0221(4) 0.0279(4) -0.0045(3) -0.0007(3) -0.0032(3) Cl2 0.0232(4) 0.0241(4) 0.0297(4) -0.0068(3) -0.0062(3) -0.0039(3) C1 0.0213(16) 0.0184(16) 0.0195(15) -0.0042(13) 0.0008(12) -0.0062(13) C2 0.0225(16) 0.0172(16) 0.0267(17) -0.0031(13) 0.0016(13) -0.0034(13) C3 0.0318(19) 0.0213(18) 0.0275(18) -0.0083(14) 0.0079(14) -0.0041(14) C4 0.035(2) 0.0264(19) 0.0227(17) -0.0088(14) 0.0079(14) -0.0105(15) C5 0.0323(19) 0.0276(19) 0.0208(16) -0.0048(14) -0.0028(14) -0.0083(15) C6 0.0232(16) 0.0192(17) 0.0211(16) -0.0022(13) -0.0004(13) -0.0068(13) C7 0.0245(17) 0.0190(17) 0.0226(16) -0.0053(13) -0.0060(13) -0.0041(13) C8 0.0299(19) 0.0244(19) 0.0223(16) -0.0017(14) -0.0044(14) -0.0057(15) C9 0.0335(19) 0.0217(18) 0.0280(18) -0.0010(15) -0.0098(15) -0.0027(15) C10 0.0315(19) 0.0216(18) 0.036(2) -0.0090(16) -0.0101(15) 0.0051(15) C11 0.0256(18) 0.0278(19) 0.0273(17) -0.0072(15) -0.0018(14) -0.0021(14) C12 0.0266(17) 0.0198(17) 0.0216(16) -0.0066(13) -0.0046(13) -0.0035(13) C13 0.0246(17) 0.0147(16) 0.0188(15) -0.0020(12) -0.0033(12) -0.0027(13) C14 0.0233(17) 0.0251(18) 0.0251(17) -0.0033(14) -0.0013(13) -0.0037(14) C15 0.0227(17) 0.0275(19) 0.0278(17) -0.0070(15) -0.0033(13) 0.0018(14) C16 0.036(2) 0.0192(17) 0.0260(17) -0.0006(14) -0.0091(15) -0.0053(15) C17 0.0269(18) 0.0188(17) 0.0250(17) -0.0018(14) -0.0020(13) -0.0052(14) C18 0.0232(17) 0.0231(18) 0.0180(15) -0.0056(13) -0.0033(12) -0.0040(14) C19 0.0225(17) 0.0197(17) 0.0168(15) 0.0000(13) 0.0001(12) -0.0024(13) C20 0.0254(17) 0.0206(17) 0.0254(17) -0.0018(14) -0.0016(13) -0.0072(14) C21 0.0240(18) 0.028(2) 0.0348(19) 0.0018(16) -0.0041(14) -0.0095(15) C22 0.0223(17) 0.029(2) 0.0266(18) 0.0027(15) 0.0015(14) -0.0002(14) C23 0.0296(18) 0.0218(18) 0.0215(16) -0.0008(14) 0.0033(13) -0.0018(14) C24 0.0222(16) 0.0230(17) 0.0178(15) 0.0003(13) 0.0010(12) -0.0072(13) C25 0.0202(16) 0.0224(17) 0.0236(16) -0.0062(14) 0.0007(13) -0.0072(13) C26 0.0234(17) 0.0265(19) 0.0259(17) -0.0066(14) -0.0068(13) -0.0030(14) C27 0.0219(17) 0.0239(18) 0.038(2) -0.0092(16) -0.0057(14) 0.0002(14) C28 0.0265(18) 0.031(2) 0.0331(19) -0.0128(16) 0.0053(15) -0.0020(15) C29 0.034(2) 0.028(2) 0.0233(17) -0.0037(15) 0.0027(14) -0.0063(16) C30 0.0242(17) 0.0218(18) 0.0242(17) -0.0036(14) 0.0000(13) -0.0059(14) C31 0.0280(18) 0.0190(17) 0.0187(15) -0.0044(13) -0.0015(13) -0.0031(14) C32 0.036(2) 0.0267(19) 0.0234(17) -0.0059(15) 0.0047(14) -0.0110(15) C33 0.052(2) 0.0220(19) 0.0230(17) -0.0009(15) 0.0000(16) -0.0097(17) C34 0.047(2) 0.0187(18) 0.0257(18) -0.0052(15) -0.0085(16) 0.0027(16) C35 0.0321(19) 0.0241(19) 0.0267(18) -0.0075(15) -0.0061(14) -0.0015(15) C36 0.0306(18) 0.0226(18) 0.0195(16) -0.0044(13) -0.0022(13) -0.0076(14) C37 0.0289(17) 0.0170(16) 0.0177(15) -0.0054(13) 0.0022(13) -0.0045(13) C38 0.0259(17) 0.0240(18) 0.0241(17) -0.0066(14) -0.0004(13) -0.0030(14) C39 0.0337(19) 0.0215(18) 0.0237(17) -0.0046(14) -0.0032(14) 0.0027(15) C40 0.040(2) 0.0172(17) 0.0271(18) -0.0022(14) 0.0034(15) -0.0031(15) C41 0.0299(18) 0.0211(18) 0.0257(17) -0.0101(14) 0.0041(14) -0.0043(14) C42 0.0255(17) 0.0190(17) 0.0196(15) -0.0051(13) 0.0024(13) -0.0017(13) C43 0.0207(16) 0.0229(17) 0.0212(16) -0.0019(13) 0.0045(13) -0.0062(13) C44 0.0286(18) 0.0225(18) 0.0241(17) -0.0038(14) 0.0021(14) -0.0088(14) C45 0.0286(18) 0.033(2) 0.0243(17) -0.0034(15) -0.0012(14) -0.0089(16) C46 0.0227(18) 0.033(2) 0.0327(19) 0.0048(16) -0.0002(14) -0.0027(15) C47 0.0259(18) 0.0197(18) 0.0340(19) -0.0015(15) 0.0032(14) -0.0013(14) C48 0.0234(17) 0.0185(17) 0.0284(17) -0.0026(14) 0.0037(13) -0.0064(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 '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 C13 Bi1 C1 93.30(12) . . ? C13 Bi1 Cl1 92.89(9) . . ? C1 Bi1 Cl1 89.64(8) . . ? C37 Bi2 C25 93.88(12) . . ? C37 Bi2 Cl2 91.91(9) . . ? C25 Bi2 Cl2 89.62(9) . . ? C2 C1 C6 120.3(3) . . ? C2 C1 Bi1 118.0(2) . . ? C6 C1 Bi1 120.8(2) . . ? C1 C2 C3 120.4(3) . . ? C1 C2 H2 119.8 . . ? C3 C2 H2 119.8 . . ? C4 C3 C2 119.9(3) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 120.0(3) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C4 C5 C6 121.3(3) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C1 C6 C5 118.1(3) . . ? C1 C6 C7 123.2(3) . . ? C5 C6 C7 118.6(3) . . ? C8 C7 C12 118.4(3) . . ? C8 C7 C6 120.7(3) . . ? C12 C7 C6 120.8(3) . . ? C9 C8 C7 121.0(3) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C8 C9 C10 120.3(3) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C9 C10 C11 119.7(4) . . ? C9 C10 H10 120.2 . . ? C11 C10 H10 120.2 . . ? C10 C11 C12 119.9(3) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C11 C12 C7 120.8(3) . . ? C11 C12 H12 119.6 . . ? C7 C12 H12 119.6 . . ? C14 C13 C18 119.4(3) . . ? C14 C13 Bi1 124.0(2) . . ? C18 C13 Bi1 116.2(2) . . ? C15 C14 C13 120.6(3) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C16 C15 C14 119.8(3) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C15 C16 C17 120.6(3) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C16 C17 C18 119.9(3) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C17 C18 C13 119.7(3) . . ? C17 C18 C19 119.8(3) . . ? C13 C18 C19 120.5(3) . . ? C24 C19 C20 118.8(3) . . ? C24 C19 C18 120.6(3) . . ? C20 C19 C18 120.6(3) . . ? C21 C20 C19 120.4(3) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C22 120.0(3) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C23 C22 C21 120.1(3) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C22 C23 C24 119.8(4) . . ? C22 C23 H23 120.1 . . ? C24 C23 H23 120.1 . . ? C23 C24 C19 120.8(3) . . ? C23 C24 H24 119.6 . . ? C19 C24 H24 119.6 . . ? C26 C25 C30 119.2(3) . . ? C26 C25 Bi2 120.2(3) . . ? C30 C25 Bi2 120.0(3) . . ? C27 C26 C25 121.4(3) . . ? C27 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C26 C27 C28 119.5(3) . . ? C26 C27 H27 120.2 . . ? C28 C27 H27 120.2 . . ? C29 C28 C27 120.0(3) . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 120.6(3) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C25 119.3(3) . . ? C29 C30 C31 119.0(3) . . ? C25 C30 C31 121.7(3) . . ? C36 C31 C32 119.1(3) . . ? C36 C31 C30 120.7(3) . . ? C32 C31 C30 120.2(3) . . ? C33 C32 C31 120.5(4) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C32 C33 C34 120.0(4) . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C35 C34 C33 119.8(4) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C34 C35 C36 120.2(4) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C35 C36 C31 120.5(3) . . ? C35 C36 H36 119.7 . . ? C31 C36 H36 119.7 . . ? C38 C37 C42 120.1(3) . . ? C38 C37 Bi2 123.0(3) . . ? C42 C37 Bi2 116.8(2) . . ? C37 C38 C39 120.4(3) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? C38 C39 C40 119.5(3) . . ? C38 C39 H39 120.2 . . ? C40 C39 H39 120.2 . . ? C41 C40 C39 120.1(3) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.9 . . ? C40 C41 C42 120.9(3) . . ? C40 C41 H41 119.5 . . ? C42 C41 H41 119.5 . . ? C41 C42 C37 118.8(3) . . ? C41 C42 C43 120.4(3) . . ? C37 C42 C43 120.8(3) . . ? C48 C43 C44 119.0(3) . . ? C48 C43 C42 119.9(3) . . ? C44 C43 C42 121.1(3) . . ? C45 C44 C43 120.1(4) . . ? C45 C44 H44 119.9 . . ? C43 C44 H44 119.9 . . ? C46 C45 C44 120.2(4) . . ? C46 C45 H45 119.9 . . ? C44 C45 H45 119.9 . . ? C47 C46 C45 120.2(4) . . ? C47 C46 H46 119.9 . . ? C45 C46 H46 119.9 . . ? C46 C47 C48 120.4(4) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C47 C48 C43 120.2(3) . . ? C47 C48 H48 119.9 . . ? C43 C48 H48 119.9 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi1 C13 2.263(3) . ? Bi1 C1 2.264(3) . ? Bi1 Cl1 2.5187(8) . ? Bi2 C37 2.261(3) . ? Bi2 C25 2.262(3) . ? Bi2 Cl2 2.5142(8) . ? C1 C2 1.392(5) . ? C1 C6 1.406(5) . ? C2 C3 1.397(5) . ? C2 H2 0.9500 . ? C3 C4 1.383(6) . ? C3 H3 0.9500 . ? C4 C5 1.384(5) . ? C4 H4 0.9500 . ? C5 C6 1.407(5) . ? C5 H5 0.9500 . ? C6 C7 1.488(5) . ? C7 C8 1.394(5) . ? C7 C12 1.400(5) . ? C8 C9 1.386(5) . ? C8 H8 0.9500 . ? C9 C10 1.389(6) . ? C9 H9 0.9500 . ? C10 C11 1.391(5) . ? C10 H10 0.9500 . ? C11 C12 1.395(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.392(5) . ? C13 C18 1.400(5) . ? C14 C15 1.392(5) . ? C14 H14 0.9500 . ? C15 C16 1.381(5) . ? C15 H15 0.9500 . ? C16 C17 1.388(5) . ? C16 H16 0.9500 . ? C17 C18 1.400(5) . ? C17 H17 0.9500 . ? C18 C19 1.493(5) . ? C19 C24 1.397(5) . ? C19 C20 1.402(5) . ? C20 C21 1.390(5) . ? C20 H20 0.9500 . ? C21 C22 1.398(6) . ? C21 H21 0.9500 . ? C22 C23 1.384(5) . ? C22 H22 0.9500 . ? C23 C24 1.395(5) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.388(5) . ? C25 C30 1.405(5) . ? C26 C27 1.384(5) . ? C26 H26 0.9500 . ? C27 C28 1.393(6) . ? C27 H27 0.9500 . ? C28 C29 1.387(6) . ? C28 H28 0.9500 . ? C29 C30 1.400(5) . ? C29 H29 0.9500 . ? C30 C31 1.500(5) . ? C31 C36 1.392(5) . ? C31 C32 1.397(5) . ? C32 C33 1.390(6) . ? C32 H32 0.9500 . ? C33 C34 1.394(6) . ? C33 H33 0.9500 . ? C34 C35 1.388(6) . ? C34 H34 0.9500 . ? C35 C36 1.389(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.391(5) . ? C37 C42 1.408(5) . ? C38 C39 1.393(5) . ? C38 H38 0.9500 . ? C39 C40 1.394(6) . ? C39 H39 0.9500 . ? C40 C41 1.387(5) . ? C40 H40 0.9500 . ? C41 C42 1.391(5) . ? C41 H41 0.9500 . ? C42 C43 1.487(5) . ? C43 C48 1.401(5) . ? C43 C44 1.401(5) . ? C44 C45 1.394(5) . ? C44 H44 0.9500 . ? C45 C46 1.390(6) . ? C45 H45 0.9500 . ? C46 C47 1.375(6) . ? C46 H46 0.9500 . ? C47 C48 1.395(5) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? 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 -0.4(5) . . . . ? Bi1 C1 C2 C3 169.3(3) . . . . ? C1 C2 C3 C4 -0.9(5) . . . . ? C2 C3 C4 C5 1.2(5) . . . . ? C3 C4 C5 C6 -0.2(5) . . . . ? C2 C1 C6 C5 1.5(5) . . . . ? Bi1 C1 C6 C5 -167.9(2) . . . . ? C2 C1 C6 C7 -176.5(3) . . . . ? Bi1 C1 C6 C7 14.1(4) . . . . ? C4 C5 C6 C1 -1.2(5) . . . . ? C4 C5 C6 C7 176.9(3) . . . . ? C1 C6 C7 C8 -133.2(4) . . . . ? C5 C6 C7 C8 48.9(5) . . . . ? C1 C6 C7 C12 50.6(5) . . . . ? C5 C6 C7 C12 -127.4(4) . . . . ? C12 C7 C8 C9 -0.9(5) . . . . ? C6 C7 C8 C9 -177.3(3) . . . . ? C7 C8 C9 C10 0.5(6) . . . . ? C8 C9 C10 C11 0.6(6) . . . . ? C9 C10 C11 C12 -1.2(6) . . . . ? C10 C11 C12 C7 0.8(5) . . . . ? C8 C7 C12 C11 0.3(5) . . . . ? C6 C7 C12 C11 176.6(3) . . . . ? C18 C13 C14 C15 -1.0(5) . . . . ? Bi1 C13 C14 C15 172.6(3) . . . . ? C13 C14 C15 C16 -0.7(5) . . . . ? C14 C15 C16 C17 1.4(6) . . . . ? C15 C16 C17 C18 -0.5(6) . . . . ? C16 C17 C18 C13 -1.2(5) . . . . ? C16 C17 C18 C19 179.0(3) . . . . ? C14 C13 C18 C17 1.9(5) . . . . ? Bi1 C13 C18 C17 -172.2(2) . . . . ? C14 C13 C18 C19 -178.3(3) . . . . ? Bi1 C13 C18 C19 7.7(4) . . . . ? C17 C18 C19 C24 -124.0(4) . . . . ? C13 C18 C19 C24 56.2(4) . . . . ? C17 C18 C19 C20 55.4(4) . . . . ? C13 C18 C19 C20 -124.4(4) . . . . ? C24 C19 C20 C21 0.2(5) . . . . ? C18 C19 C20 C21 -179.1(3) . . . . ? C19 C20 C21 C22 0.0(5) . . . . ? C20 C21 C22 C23 0.2(5) . . . . ? C21 C22 C23 C24 -0.5(5) . . . . ? C22 C23 C24 C19 0.7(5) . . . . ? C20 C19 C24 C23 -0.5(5) . . . . ? C18 C19 C24 C23 178.8(3) . . . . ? C30 C25 C26 C27 0.2(5) . . . . ? Bi2 C25 C26 C27 -170.8(3) . . . . ? C25 C26 C27 C28 1.3(5) . . . . ? C26 C27 C28 C29 -1.5(6) . . . . ? C27 C28 C29 C30 0.3(6) . . . . ? C28 C29 C30 C25 1.1(5) . . . . ? C28 C29 C30 C31 -177.3(3) . . . . ? C26 C25 C30 C29 -1.4(5) . . . . ? Bi2 C25 C30 C29 169.6(3) . . . . ? C26 C25 C30 C31 177.0(3) . . . . ? Bi2 C25 C30 C31 -12.0(4) . . . . ? C29 C30 C31 C36 125.0(4) . . . . ? C25 C30 C31 C36 -53.4(5) . . . . ? C29 C30 C31 C32 -53.3(5) . . . . ? C25 C30 C31 C32 128.3(4) . . . . ? C36 C31 C32 C33 1.2(5) . . . . ? C30 C31 C32 C33 179.5(3) . . . . ? C31 C32 C33 C34 -1.1(6) . . . . ? C32 C33 C34 C35 0.2(6) . . . . ? C33 C34 C35 C36 0.5(6) . . . . ? C34 C35 C36 C31 -0.4(5) . . . . ? C32 C31 C36 C35 -0.4(5) . . . . ? C30 C31 C36 C35 -178.7(3) . . . . ? C42 C37 C38 C39 1.3(5) . . . . ? Bi2 C37 C38 C39 -175.6(3) . . . . ? C37 C38 C39 C40 2.0(5) . . . . ? C38 C39 C40 C41 -2.7(6) . . . . ? C39 C40 C41 C42 0.1(5) . . . . ? C40 C41 C42 C37 3.2(5) . . . . ? C40 C41 C42 C43 -174.4(3) . . . . ? C38 C37 C42 C41 -3.9(5) . . . . ? Bi2 C37 C42 C41 173.2(2) . . . . ? C38 C37 C42 C43 173.7(3) . . . . ? Bi2 C37 C42 C43 -9.3(4) . . . . ? C41 C42 C43 C48 119.9(4) . . . . ? C37 C42 C43 C48 -57.6(4) . . . . ? C41 C42 C43 C44 -57.0(5) . . . . ? C37 C42 C43 C44 125.5(4) . . . . ? C48 C43 C44 C45 -0.3(5) . . . . ? C42 C43 C44 C45 176.7(3) . . . . ? C43 C44 C45 C46 0.2(5) . . . . ? C44 C45 C46 C47 0.0(5) . . . . ? C45 C46 C47 C48 -0.1(5) . . . . ? C46 C47 C48 C43 -0.1(5) . . . . ? C44 C43 C48 C47 0.3(5) . . . . ? C42 C43 C48 C47 -176.7(3) . . . . ?