#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:10:36 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706446.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_7706446
loop_
_publ_author_name
'Ho, Luong Phong'
'Tamm, Matthias'
_publ_section_title
;
 Stabilization of a bismuth-bismuth double bond by anionic N-heterocyclic
 carbenes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1202
_journal_page_last               1205
_journal_paper_doi               10.1039/d1dt00140j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C45 H35 B Bi Cl2 F15 N2,3(C6 H6)'
_chemical_formula_sum            'C63 H53 B Bi Cl2 F15 N2'
_chemical_formula_weight         1413.76
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-14 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.483(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9856(4)
_cell_length_b                   12.4306(2)
_cell_length_c                   29.7067(6)
_cell_measurement_reflns_used    100933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1820
_cell_measurement_theta_min      1.3770
_cell_volume                     5852.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_publication_material
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_solution
'SHELXS-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            312494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         1.761
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.194
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       prism
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         14524
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0500
_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/[σ²(Fo²)+(0.0237P)²+36.6437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13378
_reflns_number_total             14524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00140j2.cif
_cod_data_source_block           ph102ph
_cod_depositor_comments
'Adding full bibliography for 7706446--7706447.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706446
_shelx_shelxl_version_number     2018/3
_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   0.581
_shelx_estimated_absorpt_t_max   0.827
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.32392(2) 0.31566(2) 0.42946(2) 0.02185(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47794(9) 0.31922(11) 0.44912(5) 0.0336(3) Uani 1 1 d . . . . .
Cl2 Cl 0.30117(9) 0.17209(10) 0.48261(4) 0.0310(3) Uani 1 1 d . . . . .
F1 F 0.25911(18) 0.3798(2) 0.23171(9) 0.0220(6) Uani 1 1 d . . . . .
F4 F -0.02688(18) 0.1961(3) 0.15105(11) 0.0321(7) Uani 1 1 d . . . . .
F15 F 0.14442(18) 0.0192(2) 0.27612(10) 0.0261(6) Uani 1 1 d . . . . .
N2 N 0.3574(2) 0.1015(3) 0.36304(12) 0.0146(7) Uani 1 1 d . . . . .
F13 F 0.2174(3) -0.3171(3) 0.22349(13) 0.0494(10) Uani 1 1 d . . . . .
F6 F 0.44889(17) 0.2261(2) 0.27645(9) 0.0218(6) Uani 1 1 d . . . . .
N1 N 0.2926(2) 0.2359(3) 0.32752(12) 0.0129(7) Uani 1 1 d . . . . .
C34 C 0.3482(3) 0.1914(3) 0.21141(15) 0.0165(8) Uani 1 1 d . . . . .
F10 F 0.26561(18) 0.1551(2) 0.14055(9) 0.0263(6) Uani 1 1 d . . . . .
F2 F 0.1298(2) 0.5029(2) 0.20036(12) 0.0384(8) Uani 1 1 d . . . . .
C40 C 0.2554(3) 0.0167(4) 0.23041(15) 0.0185(9) Uani 1 1 d . . . . .
F7 F 0.56542(18) 0.2914(3) 0.22741(10) 0.0285(7) Uani 1 1 d . . . . .
F3 F -0.0154(2) 0.4140(3) 0.15822(12) 0.0358(8) Uani 1 1 d . . . . .
F5 F 0.09450(18) 0.0706(2) 0.18806(11) 0.0276(6) Uani 1 1 d . . . . .
F11 F 0.36591(19) -0.0168(2) 0.18442(10) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.3285(3) 0.2020(3) 0.36826(14) 0.0147(8) Uani 1 1 d . . . . .
F8 F 0.53833(19) 0.2903(2) 0.13599(10) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.2965(3) 0.1555(3) 0.29381(15) 0.0139(8) Uani 1 1 d . . . . .
C25 C 0.5416(3) 0.1041(4) 0.38191(16) 0.0208(9) Uani 1 1 d . . . . .
H25 H 0.508012 0.168857 0.370697 0.025 Uiso 1 1 calc R U . . .
C39 C 0.3380(3) 0.1937(4) 0.16408(16) 0.0198(9) Uani 1 1 d . . . . .
F9 F 0.3854(2) 0.2220(3) 0.09273(10) 0.0326(7) Uani 1 1 d . . . . .
C16 C 0.3990(3) 0.0300(3) 0.39793(14) 0.0153(8) Uani 1 1 d . . . . .
C36 C 0.4904(3) 0.2590(4) 0.20618(16) 0.0198(9) Uani 1 1 d . . . . .
C3 C 0.3379(3) 0.0734(3) 0.31777(14) 0.0151(8) Uani 1 1 d . . . . .
H3 H 0.351522 0.006392 0.305156 0.018 Uiso 1 1 calc R U . . .
C9 C 0.2960(3) 0.4343(4) 0.32277(15) 0.0203(9) Uani 1 1 d . . . . .
C21 C 0.4865(3) 0.0335(3) 0.40776(15) 0.0174(8) Uani 1 1 d . . . . .
C13 C 0.3918(3) 0.4394(4) 0.32345(16) 0.0227(9) Uani 1 1 d . . . . .
H13 H 0.415419 0.365434 0.329111 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2489(3) 0.3393(3) 0.32423(15) 0.0170(8) Uani 1 1 d . . . . .
C41 C 0.3029(3) -0.0530(4) 0.20686(16) 0.0219(9) Uani 1 1 d . . . . .
B1 B 0.2692(3) 0.1483(4) 0.23785(17) 0.0146(9) Uani 1 1 d . . . . .
C31 C 0.0483(3) 0.3516(4) 0.17657(17) 0.0246(10) Uani 1 1 d . . . . .
C32 C 0.0430(3) 0.2410(4) 0.17347(17) 0.0226(10) Uani 1 1 d . . . . .
C33 C 0.1084(3) 0.1768(4) 0.19346(16) 0.0201(9) Uani 1 1 d . . . . .
C28 C 0.1840(3) 0.2168(3) 0.21642(15) 0.0153(8) Uani 1 1 d . . . . .
C29 C 0.1871(3) 0.3296(4) 0.21536(15) 0.0182(9) Uani 1 1 d . . . . .
C30 C 0.1215(3) 0.3959(4) 0.19754(17) 0.0240(10) Uani 1 1 d . . . . .
C17 C 0.3472(3) -0.0426(3) 0.41798(15) 0.0185(9) Uani 1 1 d . . . . .
C45 C 0.1948(3) -0.0375(4) 0.25169(16) 0.0225(9) Uani 1 1 d . . . . .
C20 C 0.5236(3) -0.0376(4) 0.44094(16) 0.0240(10) Uani 1 1 d . . . . .
H20 H 0.583128 -0.037453 0.448909 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2536(3) -0.0542(4) 0.40269(19) 0.0283(11) Uani 1 1 d . . . . .
H22 H 0.232773 0.014559 0.387698 0.034 Uiso 1 1 calc R U . . .
F12 F 0.3395(2) -0.2236(3) 0.18058(11) 0.0401(8) Uani 1 1 d . . . . .
C38 C 0.3991(3) 0.2261(4) 0.13819(15) 0.0214(9) Uani 1 1 d . . . . .
C18 C 0.3875(3) -0.1107(4) 0.45130(16) 0.0233(10) Uani 1 1 d . . . . .
H18 H 0.355015 -0.159311 0.466584 0.028 Uiso 1 1 calc R U . . .
C35 C 0.4274(3) 0.2244(3) 0.23095(15) 0.0171(8) Uani 1 1 d . . . . .
C15 C 0.4169(3) 0.4809(4) 0.27855(17) 0.0248(10) Uani 1 1 d . . . . .
H15A H 0.397279 0.430268 0.254144 0.037 Uiso 1 1 calc R U . . .
H15B H 0.478413 0.487481 0.281164 0.037 Uiso 1 1 calc R U . . .
H15C H 0.391018 0.551433 0.271605 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4768(3) 0.2596(4) 0.15995(16) 0.0208(9) Uani 1 1 d . . . . .
C10 C 0.1132(3) 0.2351(4) 0.33218(19) 0.0277(11) Uani 1 1 d . . . . .
H10 H 0.146782 0.173822 0.322115 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5654(3) 0.0434(4) 0.34091(17) 0.0248(10) Uani 1 1 d . . . . .
H27A H 0.597244 -0.021421 0.351146 0.037 Uiso 1 1 calc R U . . .
H27B H 0.600287 0.089653 0.324170 0.037 Uiso 1 1 calc R U . . .
H27C H 0.514097 0.022954 0.321043 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4745(4) -0.1083(4) 0.46239(16) 0.0270(11) Uani 1 1 d . . . . .
H19 H 0.500779 -0.155819 0.484991 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2901(4) -0.1631(4) 0.20398(18) 0.0290(11) Uani 1 1 d . . . . .
C26 C 0.6215(3) 0.1427(5) 0.41175(19) 0.0313(11) Uani 1 1 d . . . . .
H26A H 0.605928 0.175974 0.439393 0.047 Uiso 1 1 calc R U . . .
H26B H 0.650822 0.195523 0.394985 0.047 Uiso 1 1 calc R U . . .
H26C H 0.658737 0.081203 0.419951 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1615(3) 0.3385(4) 0.32580(16) 0.0214(9) Uani 1 1 d . . . . .
C7 C 0.1644(4) 0.5325(4) 0.3191(2) 0.0355(13) Uani 1 1 d . . . . .
H7 H 0.135136 0.599144 0.316187 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1030(4) 0.2168(5) 0.3817(2) 0.0347(13) Uani 1 1 d . . . . .
H11A H 0.158721 0.210865 0.399665 0.052 Uiso 1 1 calc R U . . .
H11B H 0.071228 0.150262 0.384589 0.052 Uiso 1 1 calc R U . . .
H11C H 0.072339 0.277501 0.392851 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2507(4) 0.5303(4) 0.31970(19) 0.0310(12) Uani 1 1 d . . . . .
H8 H 0.280179 0.596263 0.317985 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1200(3) 0.4372(4) 0.32273(19) 0.0308(12) Uani 1 1 d . . . . .
H6 H 0.060695 0.439622 0.323119 0.037 Uiso 1 1 calc R U . . .
C43 C 0.2286(4) -0.2103(4) 0.22593(18) 0.0320(12) Uani 1 1 d . . . . .
C14 C 0.4326(4) 0.5149(4) 0.36172(18) 0.0324(12) Uani 1 1 d . . . . .
H14A H 0.410909 0.588145 0.356185 0.049 Uiso 1 1 calc R U . . .
H14B H 0.493983 0.514967 0.362076 0.049 Uiso 1 1 calc R U . . .
H14C H 0.418682 0.489428 0.391061 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2386(4) -0.1444(5) 0.36778(19) 0.0332(12) Uani 1 1 d . . . . .
H24A H 0.267830 -0.127575 0.341624 0.050 Uiso 1 1 calc R U . . .
H24B H 0.177945 -0.151354 0.357759 0.050 Uiso 1 1 calc R U . . .
H24C H 0.260315 -0.212167 0.381509 0.050 Uiso 1 1 calc R U . . .
C44 C 0.1804(4) -0.1469(4) 0.24962(18) 0.0281(11) Uani 1 1 d . . . . .
C23 C 0.2017(4) -0.0768(6) 0.4417(2) 0.0422(15) Uani 1 1 d . . . . .
H23A H 0.218536 -0.146320 0.455570 0.063 Uiso 1 1 calc R U . . .
H23B H 0.141576 -0.078678 0.429805 0.063 Uiso 1 1 calc R U . . .
H23C H 0.211874 -0.019863 0.464560 0.063 Uiso 1 1 calc R U . . .
C12 C 0.0260(3) 0.2325(6) 0.3039(2) 0.0382(14) Uani 1 1 d . . . . .
H12A H -0.010714 0.285767 0.315742 0.057 Uiso 1 1 calc R U . . .
H12B H 0.001391 0.160674 0.305616 0.057 Uiso 1 1 calc R U . . .
H12C H 0.031524 0.249468 0.272188 0.057 Uiso 1 1 calc R U . . .
F14 F 0.1207(2) -0.1923(3) 0.27152(11) 0.0395(8) Uani 1 1 d . . . . .
C64 C 0.1832(7) 0.4977(10) 0.1068(5) 0.043(2) Uani 0.464(10) 1 d D U P A 3
H64 H 0.224673 0.533071 0.127409 0.052 Uiso 0.464(10) 1 calc R U P A 3
C69 C 0.1051(6) 0.5450(10) 0.0935(4) 0.036(2) Uani 0.464(10) 1 d D U P A 3
H69 H 0.091496 0.612094 0.106054 0.043 Uiso 0.464(10) 1 calc R U P A 3
C68 C 0.0471(10) 0.4933(12) 0.0618(5) 0.056(2) Uani 0.464(10) 1 d D U P A 3
H68 H -0.004494 0.529036 0.051765 0.067 Uiso 0.464(10) 1 calc R U P A 3
C67 C 0.0604(12) 0.3922(14) 0.0441(10) 0.105(3) Uani 0.464(10) 1 d D U P A 3
H67 H 0.017600 0.354142 0.025370 0.127 Uiso 0.464(10) 1 calc R U P A 3
C66 C 0.1412(10) 0.3511(18) 0.0558(7) 0.092(3) Uani 0.464(10) 1 d D U P A 3
H66 H 0.157257 0.288832 0.040497 0.111 Uiso 0.464(10) 1 calc R U P A 3
C65 C 0.1993(13) 0.3973(12) 0.0891(7) 0.058(2) Uani 0.464(10) 1 d D U P A 3
H65 H 0.250013 0.360359 0.099769 0.069 Uiso 0.464(10) 1 calc R U P A 3
C63 C 0.0720(9) -0.0739(13) 0.0818(5) 0.059(2) Uani 0.581(8) 1 d . U P B 1
H63 H 0.031036 -0.028292 0.092304 0.071 Uiso 0.581(8) 1 calc R U P B 1
C58 C 0.1510(8) -0.0722(10) 0.1020(4) 0.0409(19) Uani 0.581(8) 1 d . U P B 1
H58 H 0.166765 -0.026022 0.127155 0.049 Uiso 0.581(8) 1 calc R U P B 1
C59 C 0.2098(8) -0.1378(10) 0.0862(4) 0.046(2) Uani 0.581(8) 1 d . U P B 1
H59 H 0.266769 -0.136304 0.100135 0.055 Uiso 0.581(8) 1 calc R U P B 1
C60 C 0.1860(7) -0.2066(9) 0.0498(4) 0.0406(19) Uani 0.581(8) 1 d . U P B 1
H60 H 0.226006 -0.255911 0.040770 0.049 Uiso 0.581(8) 1 calc R U P B 1
C61 C 0.1056(9) -0.2047(11) 0.0266(5) 0.050(2) Uani 0.581(8) 1 d . U P B 1
H61 H 0.090159 -0.244289 -0.000546 0.059 Uiso 0.581(8) 1 calc R U P B 1
C62 C 0.0493(11) -0.1411(14) 0.0458(6) 0.074(2) Uani 0.581(8) 1 d . U P B 1
H62 H -0.008469 -0.144059 0.033341 0.089 Uiso 0.581(8) 1 calc R U P B 1
C73 C 0.0445(11) 0.4170(10) 0.0475(7) 0.068(2) Uani 0.536(10) 1 d D U P A 4
H73 H -0.006998 0.422911 0.027693 0.081 Uiso 0.536(10) 1 calc R U P A 4
C74 C 0.0755(9) 0.5107(12) 0.0691(6) 0.078(2) Uani 0.536(10) 1 d D U P A 4
H74 H 0.043789 0.575278 0.069336 0.094 Uiso 0.536(10) 1 calc R U P A 4
C75 C 0.1578(9) 0.4998(13) 0.0904(7) 0.080(2) Uani 0.536(10) 1 d D U P A 4
H75 H 0.183756 0.563969 0.102641 0.096 Uiso 0.536(10) 1 calc R U P A 4
C70 C 0.2071(11) 0.4075(10) 0.0962(7) 0.065(2) Uani 0.536(10) 1 d D U P A 4
H70 H 0.261851 0.403141 0.112969 0.078 Uiso 0.536(10) 1 calc R U P A 4
C71 C 0.1635(8) 0.3227(12) 0.0734(5) 0.062(2) Uani 0.536(10) 1 d D U P A 4
H71 H 0.195467 0.258531 0.072518 0.074 Uiso 0.536(10) 1 calc R U P A 4
C72 C 0.0812(7) 0.3155(11) 0.0518(6) 0.078(2) Uani 0.536(10) 1 d D U P A 4
H72 H 0.053871 0.250489 0.041502 0.094 Uiso 0.536(10) 1 calc R U P A 4
C50 C -0.1157(11) 0.2948(16) 0.4569(5) 0.070(3) Uani 0.419(8) 1 d D U P B 2
H50 H -0.133307 0.232476 0.471580 0.084 Uiso 0.419(8) 1 calc R U P B 2
C49 C -0.1553(12) 0.3230(14) 0.4140(5) 0.068(2) Uani 0.419(8) 1 d D U P B 2
H49 H -0.202348 0.283097 0.400050 0.082 Uiso 0.419(8) 1 calc R U P B 2
C48 C -0.1248(12) 0.4104(12) 0.3920(6) 0.059(2) Uani 0.419(8) 1 d D U P B 2
H48 H -0.143449 0.422269 0.360700 0.070 Uiso 0.419(8) 1 calc R U P B 2
C47 C -0.0671(10) 0.4807(15) 0.4155(5) 0.058(2) Uani 0.419(8) 1 d D U P B 2
H47 H -0.054307 0.547142 0.402115 0.070 Uiso 0.419(8) 1 calc R U P B 2
C46 C -0.0281(13) 0.4534(14) 0.4585(5) 0.072(2) Uani 0.419(8) 1 d D U P B 2
H46 H 0.013106 0.499481 0.474349 0.086 Uiso 0.419(8) 1 calc R U P B 2
C51 C -0.0504(11) 0.3579(12) 0.4782(7) 0.072(3) Uani 0.419(8) 1 d D U P B 2
H51 H -0.020736 0.335416 0.506382 0.086 Uiso 0.419(8) 1 calc R U P B 2
C55 C 0.1978(5) 0.4532(6) 0.4901(3) 0.0518(17) Uani 1 1 d . U . . .
H55 H 0.150872 0.411169 0.496164 0.062 Uiso 1 1 calc R U . . .
C54 C 0.1915(6) 0.5205(7) 0.4517(3) 0.065(2) Uani 1 1 d . U . . .
H54 H 0.140767 0.525094 0.431277 0.078 Uiso 1 1 calc R U . . .
C53 C 0.2632(7) 0.5806(7) 0.4447(3) 0.067(2) Uani 1 1 d . U . . .
H53 H 0.260939 0.628073 0.419518 0.081 Uiso 1 1 calc R U . . .
C52 C 0.3367(6) 0.5709(7) 0.4742(3) 0.064(2) Uani 1 1 d . U . . .
H52 H 0.385852 0.609557 0.468980 0.077 Uiso 1 1 calc R U . . .
C57 C 0.3381(5) 0.5048(7) 0.5112(3) 0.0581(19) Uani 1 1 d . U . . .
H57 H 0.388095 0.499103 0.532187 0.070 Uiso 1 1 calc R U . . .
C56 C 0.2710(5) 0.4492(6) 0.5181(2) 0.0460(15) Uani 1 1 d . U . . .
H56 H 0.274291 0.403983 0.544060 0.055 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C1 Bi1 Cl2 94.84(11) . . ?
C1 Bi1 Cl1 93.72(11) . . ?
Cl2 Bi1 Cl1 95.08(5) . . ?
C1 N2 C3 108.0(4) . . ?
C1 N2 C16 127.9(4) . . ?
C3 N2 C16 124.1(3) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C4 118.8(3) . . ?
C2 N1 C4 129.5(4) . . ?
C35 C34 C39 113.4(4) . . ?
C35 C34 B1 127.4(4) . . ?
C39 C34 B1 119.1(4) . . ?
C45 C40 C41 112.4(4) . . ?
C45 C40 B1 120.2(4) . . ?
C41 C40 B1 127.2(4) . . ?
N1 C1 N2 107.5(4) . . ?
N1 C1 Bi1 117.7(3) . . ?
N2 C1 Bi1 134.7(3) . . ?
C3 C2 N1 102.7(4) . . ?
C3 C2 B1 121.8(4) . . ?
N1 C2 B1 135.3(4) . . ?
C21 C25 C27 109.8(4) . . ?
C21 C25 C26 112.5(4) . . ?
C27 C25 C26 109.9(4) . . ?
C21 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
F10 C39 C38 115.7(4) . . ?
F10 C39 C34 119.4(4) . . ?
C38 C39 C34 124.7(4) . . ?
C21 C16 C17 124.1(4) . . ?
C21 C16 N2 118.8(4) . . ?
C17 C16 N2 117.0(4) . . ?
F7 C36 C37 119.2(4) . . ?
F7 C36 C35 120.6(4) . . ?
C37 C36 C35 120.3(4) . . ?
C2 C3 N2 110.5(4) . . ?
C2 C3 H3 124.8 . . ?
N2 C3 H3 124.8 . . ?
C8 C9 C4 116.5(5) . . ?
C8 C9 C13 118.4(4) . . ?
C4 C9 C13 125.1(4) . . ?
C16 C21 C20 116.8(4) . . ?
C16 C21 C25 123.0(4) . . ?
C20 C21 C25 120.0(4) . . ?
C9 C13 C15 112.2(4) . . ?
C9 C13 C14 111.1(4) . . ?
C15 C13 C14 107.5(4) . . ?
C9 C13 H13 108.6 . . ?
C15 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
C9 C4 C5 123.2(4) . . ?
C9 C4 N1 119.2(4) . . ?
C5 C4 N1 117.5(4) . . ?
F11 C41 C42 114.3(5) . . ?
F11 C41 C40 121.8(4) . . ?
C42 C41 C40 123.9(5) . . ?
C34 B1 C40 110.5(4) . . ?
C34 B1 C28 106.9(3) . . ?
C40 B1 C28 111.4(4) . . ?
C34 B1 C2 109.8(3) . . ?
C40 B1 C2 101.4(3) . . ?
C28 B1 C2 116.7(4) . . ?
F3 C31 C30 120.8(5) . . ?
F3 C31 C32 120.9(5) . . ?
C30 C31 C32 118.3(5) . . ?
F4 C32 C31 119.1(4) . . ?
F4 C32 C33 120.4(4) . . ?
C31 C32 C33 120.5(5) . . ?
F5 C33 C32 114.2(4) . . ?
F5 C33 C28 121.8(4) . . ?
C32 C33 C28 124.0(4) . . ?
C33 C28 C29 112.1(4) . . ?
C33 C28 B1 128.1(4) . . ?
C29 C28 B1 119.3(4) . . ?
F1 C29 C30 115.6(4) . . ?
F1 C29 C28 119.3(4) . . ?
C30 C29 C28 125.2(4) . . ?
F2 C30 C31 120.1(4) . . ?
F2 C30 C29 120.3(4) . . ?
C31 C30 C29 119.6(5) . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 C22 120.2(4) . . ?
C16 C17 C22 123.1(4) . . ?
F15 C45 C44 115.5(5) . . ?
F15 C45 C40 119.3(4) . . ?
C44 C45 C40 125.2(5) . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C17 C22 C24 109.6(4) . . ?
C17 C22 C23 113.6(5) . . ?
C24 C22 C23 109.0(5) . . ?
C17 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
F9 C38 C39 121.1(4) . . ?
F9 C38 C37 120.0(4) . . ?
C39 C38 C37 118.9(4) . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
F6 C35 C34 121.6(4) . . ?
F6 C35 C36 114.7(4) . . ?
C34 C35 C36 123.7(4) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F8 C37 C36 120.3(4) . . ?
F8 C37 C38 120.8(4) . . ?
C36 C37 C38 118.9(4) . . ?
C11 C10 C5 111.6(4) . . ?
C11 C10 C12 108.9(4) . . ?
C5 C10 C12 112.9(5) . . ?
C11 C10 H10 107.8 . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
F12 C42 C43 120.6(5) . . ?
F12 C42 C41 119.4(5) . . ?
C43 C42 C41 120.0(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C5 C4 117.3(5) . . ?
C6 C5 C10 120.5(4) . . ?
C4 C5 C10 122.2(4) . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 C9 121.9(5) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
F13 C43 C44 121.4(5) . . ?
F13 C43 C42 119.6(5) . . ?
C44 C43 C42 119.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F14 C44 C43 119.4(5) . . ?
F14 C44 C45 121.1(5) . . ?
C43 C44 C45 119.5(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C69 C64 C65 118.4(14) . . ?
C69 C64 H64 120.8 . . ?
C65 C64 H64 120.8 . . ?
C64 C69 C68 119.5(13) . . ?
C64 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C67 C68 C69 123.6(16) . . ?
C67 C68 H68 118.2 . . ?
C69 C68 H68 118.2 . . ?
C68 C67 C66 115(2) . . ?
C68 C67 H67 122.6 . . ?
C66 C67 H67 122.6 . . ?
C65 C66 C67 123(2) . . ?
C65 C66 H66 118.7 . . ?
C67 C66 H66 118.7 . . ?
C66 C65 C64 120.1(18) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C58 C63 C62 120.3(15) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C58 C59 119.3(12) . . ?
C63 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C58 C59 C60 120.0(12) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 121.4(11) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C62 C61 C60 114.9(14) . . ?
C62 C61 H61 122.6 . . ?
C60 C61 H61 122.6 . . ?
C63 C62 C61 123.6(16) . . ?
C63 C62 H62 118.2 . . ?
C61 C62 H62 118.2 . . ?
C74 C73 C72 126.6(16) . . ?
C74 C73 H73 116.7 . . ?
C72 C73 H73 116.7 . . ?
C73 C74 C75 112.8(16) . . ?
C73 C74 H74 123.6 . . ?
C75 C74 H74 123.6 . . ?
C70 C75 C74 128.7(17) . . ?
C70 C75 H75 115.6 . . ?
C74 C75 H75 115.6 . . ?
C75 C70 C71 108.9(15) . . ?
C75 C70 H70 125.5 . . ?
C71 C70 H70 125.5 . . ?
C70 C71 C72 131.2(15) . . ?
C70 C71 H71 114.4 . . ?
C72 C71 H71 114.4 . . ?
C73 C72 C71 110.3(14) . . ?
C73 C72 H72 124.9 . . ?
C71 C72 H72 124.9 . . ?
C49 C50 C51 120.0(18) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C48 C49 C50 118.8(18) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C49 C48 C47 120.4(17) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C46 C47 C48 119.8(18) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C51 C46 C47 119.1(18) . . ?
C51 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C51 C50 120.6(19) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C56 C55 C54 119.2(8) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C53 C54 C55 117.6(8) . . ?
C53 C54 H54 121.2 . . ?
C55 C54 H54 121.2 . . ?
C52 C53 C54 120.3(8) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C57 C52 C53 119.0(8) . . ?
C57 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C56 C57 C52 120.8(8) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
C57 C56 C55 123.1(8) . . ?
C57 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
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 C1 2.311(4) . ?
Bi1 Cl2 2.4413(12) . ?
Bi1 Cl1 2.4556(14) . ?
F1 C29 1.343(5) . ?
F4 C32 1.345(6) . ?
F15 C45 1.350(6) . ?
N2 C1 1.347(5) . ?
N2 C3 1.385(5) . ?
N2 C16 1.458(5) . ?
F13 C43 1.341(6) . ?
F6 C35 1.351(5) . ?
N1 C1 1.338(5) . ?
N1 C2 1.421(5) . ?
N1 C4 1.461(5) . ?
C34 C35 1.384(6) . ?
C34 C39 1.395(6) . ?
C34 B1 1.661(6) . ?
F10 C39 1.359(5) . ?
F2 C30 1.338(6) . ?
C40 C45 1.397(7) . ?
C40 C41 1.399(7) . ?
C40 B1 1.661(6) . ?
F7 C36 1.343(5) . ?
F3 C31 1.339(6) . ?
F5 C33 1.345(5) . ?
F11 C41 1.355(6) . ?
F8 C37 1.343(5) . ?
C2 C3 1.365(6) . ?
C2 B1 1.665(6) . ?
C25 C21 1.521(6) . ?
C25 C27 1.523(7) . ?
C25 C26 1.533(7) . ?
C25 H25 1.0000 . ?
C39 C38 1.380(6) . ?
F9 C38 1.340(5) . ?
C16 C21 1.392(6) . ?
C16 C17 1.408(6) . ?
C36 C37 1.362(7) . ?
C36 C35 1.390(6) . ?
C3 H3 0.9500 . ?
C9 C8 1.394(7) . ?
C9 C4 1.404(6) . ?
C9 C13 1.529(7) . ?
C21 C20 1.397(6) . ?
C13 C15 1.532(7) . ?
C13 C14 1.551(7) . ?
C13 H13 1.0000 . ?
C4 C5 1.404(7) . ?
C41 C42 1.385(6) . ?
B1 C28 1.662(6) . ?
C31 C30 1.367(7) . ?
C31 C32 1.380(7) . ?
C32 C33 1.386(7) . ?
C33 C28 1.398(6) . ?
C28 C29 1.403(6) . ?
C29 C30 1.385(6) . ?
C17 C18 1.395(6) . ?
C17 C22 1.512(7) . ?
C45 C44 1.379(7) . ?
C20 C19 1.389(7) . ?
C20 H20 0.9500 . ?
C22 C24 1.525(8) . ?
C22 C23 1.536(7) . ?
C22 H22 1.0000 . ?
F12 C42 1.347(6) . ?
C38 C37 1.387(7) . ?
C18 C19 1.386(8) . ?
C18 H18 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 C11 1.519(8) . ?
C10 C5 1.524(7) . ?
C10 C12 1.532(7) . ?
C10 H10 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19 0.9500 . ?
C42 C43 1.379(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 C6 1.392(7) . ?
C7 C8 1.377(8) . ?
C7 C6 1.392(8) . ?
C7 H7 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C43 C44 1.360(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 F14 1.347(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C64 C69 1.3899(10) . ?
C64 C65 1.3901(10) . ?
C64 H64 0.9500 . ?
C69 C68 1.3901(10) . ?
C69 H69 0.9500 . ?
C68 C67 1.3900(10) . ?
C68 H68 0.9500 . ?
C67 C66 1.3900(10) . ?
C67 H67 0.9500 . ?
C66 C65 1.3899(10) . ?
C66 H66 0.9500 . ?
C65 H65 0.9500 . ?
C63 C58 1.326(18) . ?
C63 C62 1.37(2) . ?
C63 H63 0.9500 . ?
C58 C59 1.372(16) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.377(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.37(2) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C73 C74 1.3900(10) . ?
C73 C72 1.3900(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.3900(10) . ?
C74 H74 0.9500 . ?
C75 C70 1.3899(10) . ?
C75 H75 0.9500 . ?
C70 C71 1.3900(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.3900(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C50 C49 1.3900(10) . ?
C50 C51 1.3900(7) . ?
C50 H50 0.9500 . ?
C49 C48 1.3899(10) . ?
C49 H49 0.9500 . ?
C48 C47 1.3900(10) . ?
C48 H48 0.9500 . ?
C47 C46 1.3899(10) . ?
C47 H47 0.9500 . ?
C46 C51 1.3899(10) . ?
C46 H46 0.9500 . ?
C51 H51 0.9500 . ?
C55 C56 1.345(10) . ?
C55 C54 1.407(12) . ?
C55 H55 0.9500 . ?
C54 C53 1.406(13) . ?
C54 H54 0.9500 . ?
C53 C52 1.376(13) . ?
C53 H53 0.9500 . ?
C52 C57 1.372(12) . ?
C52 H52 0.9500 . ?
C57 C56 1.314(11) . ?
C57 H57 0.9500 . ?
C56 H56 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
C2 N1 C1 N2 0.8(5) . . . . ?
C4 N1 C1 N2 174.4(4) . . . . ?
C2 N1 C1 Bi1 -176.9(3) . . . . ?
C4 N1 C1 Bi1 -3.3(5) . . . . ?
C3 N2 C1 N1 -0.5(5) . . . . ?
C16 N2 C1 N1 -178.0(4) . . . . ?
C3 N2 C1 Bi1 176.7(3) . . . . ?
C16 N2 C1 Bi1 -0.8(7) . . . . ?
C1 N1 C2 C3 -0.8(5) . . . . ?
C4 N1 C2 C3 -173.5(4) . . . . ?
C1 N1 C2 B1 -176.2(4) . . . . ?
C4 N1 C2 B1 11.0(7) . . . . ?
C35 C34 C39 F10 174.8(4) . . . . ?
B1 C34 C39 F10 -3.7(6) . . . . ?
C35 C34 C39 C38 -0.5(7) . . . . ?
B1 C34 C39 C38 -179.0(4) . . . . ?
C1 N2 C16 C21 -90.2(5) . . . . ?
C3 N2 C16 C21 92.7(5) . . . . ?
C1 N2 C16 C17 93.0(5) . . . . ?
C3 N2 C16 C17 -84.1(5) . . . . ?
N1 C2 C3 N2 0.4(5) . . . . ?
B1 C2 C3 N2 176.7(4) . . . . ?
C1 N2 C3 C2 0.0(5) . . . . ?
C16 N2 C3 C2 177.6(4) . . . . ?
C17 C16 C21 C20 -2.5(7) . . . . ?
N2 C16 C21 C20 -179.1(4) . . . . ?
C17 C16 C21 C25 173.0(4) . . . . ?
N2 C16 C21 C25 -3.5(6) . . . . ?
C27 C25 C21 C16 -88.7(5) . . . . ?
C26 C25 C21 C16 148.6(5) . . . . ?
C27 C25 C21 C20 86.7(5) . . . . ?
C26 C25 C21 C20 -36.0(6) . . . . ?
C8 C9 C13 C15 -65.9(6) . . . . ?
C4 C9 C13 C15 112.9(5) . . . . ?
C8 C9 C13 C14 54.5(6) . . . . ?
C4 C9 C13 C14 -126.6(5) . . . . ?
C8 C9 C4 C5 -4.4(7) . . . . ?
C13 C9 C4 C5 176.7(4) . . . . ?
C8 C9 C4 N1 -179.9(4) . . . . ?
C13 C9 C4 N1 1.2(7) . . . . ?
C1 N1 C4 C9 81.7(5) . . . . ?
C2 N1 C4 C9 -106.0(5) . . . . ?
C1 N1 C4 C5 -94.1(5) . . . . ?
C2 N1 C4 C5 78.2(6) . . . . ?
C45 C40 C41 F11 -179.0(4) . . . . ?
B1 C40 C41 F11 -3.8(7) . . . . ?
C45 C40 C41 C42 1.4(7) . . . . ?
B1 C40 C41 C42 176.7(5) . . . . ?
C35 C34 B1 C40 -108.3(5) . . . . ?
C39 C34 B1 C40 69.9(5) . . . . ?
C35 C34 B1 C28 130.3(5) . . . . ?
C39 C34 B1 C28 -51.5(5) . . . . ?
C35 C34 B1 C2 2.8(6) . . . . ?
C39 C34 B1 C2 -179.0(4) . . . . ?
C45 C40 B1 C34 176.8(4) . . . . ?
C41 C40 B1 C34 1.9(6) . . . . ?
C45 C40 B1 C28 -64.5(5) . . . . ?
C41 C40 B1 C28 120.5(5) . . . . ?
C45 C40 B1 C2 60.4(5) . . . . ?
C41 C40 B1 C2 -114.5(5) . . . . ?
C3 C2 B1 C34 -87.2(5) . . . . ?
N1 C2 B1 C34 87.5(6) . . . . ?
C3 C2 B1 C40 29.7(5) . . . . ?
N1 C2 B1 C40 -155.6(4) . . . . ?
C3 C2 B1 C28 151.0(4) . . . . ?
N1 C2 B1 C28 -34.3(7) . . . . ?
F3 C31 C32 F4 1.0(8) . . . . ?
C30 C31 C32 F4 -176.8(4) . . . . ?
F3 C31 C32 C33 -178.5(4) . . . . ?
C30 C31 C32 C33 3.7(8) . . . . ?
F4 C32 C33 F5 0.0(7) . . . . ?
C31 C32 C33 F5 179.5(4) . . . . ?
F4 C32 C33 C28 178.4(4) . . . . ?
C31 C32 C33 C28 -2.1(8) . . . . ?
F5 C33 C28 C29 176.0(4) . . . . ?
C32 C33 C28 C29 -2.3(7) . . . . ?
F5 C33 C28 B1 3.8(7) . . . . ?
C32 C33 C28 B1 -174.5(4) . . . . ?
C34 B1 C28 C33 119.1(5) . . . . ?
C40 B1 C28 C33 -1.7(6) . . . . ?
C2 B1 C28 C33 -117.6(5) . . . . ?
C34 B1 C28 C29 -52.6(5) . . . . ?
C40 B1 C28 C29 -173.4(4) . . . . ?
C2 B1 C28 C29 70.7(5) . . . . ?
C33 C28 C29 F1 -173.0(4) . . . . ?
B1 C28 C29 F1 0.0(6) . . . . ?
C33 C28 C29 C30 5.5(7) . . . . ?
B1 C28 C29 C30 178.4(4) . . . . ?
F3 C31 C30 F2 0.7(8) . . . . ?
C32 C31 C30 F2 178.6(5) . . . . ?
F3 C31 C30 C29 -178.6(4) . . . . ?
C32 C31 C30 C29 -0.7(8) . . . . ?
F1 C29 C30 F2 -5.0(7) . . . . ?
C28 C29 C30 F2 176.6(5) . . . . ?
F1 C29 C30 C31 174.3(4) . . . . ?
C28 C29 C30 C31 -4.2(8) . . . . ?
C21 C16 C17 C18 3.3(7) . . . . ?
N2 C16 C17 C18 180.0(4) . . . . ?
C21 C16 C17 C22 -172.3(4) . . . . ?
N2 C16 C17 C22 4.4(6) . . . . ?
C41 C40 C45 F15 179.4(4) . . . . ?
B1 C40 C45 F15 3.8(6) . . . . ?
C41 C40 C45 C44 -1.3(7) . . . . ?
B1 C40 C45 C44 -176.9(5) . . . . ?
C16 C21 C20 C19 0.6(7) . . . . ?
C25 C21 C20 C19 -175.1(4) . . . . ?
C18 C17 C22 C24 -81.8(6) . . . . ?
C16 C17 C22 C24 93.6(5) . . . . ?
C18 C17 C22 C23 40.4(7) . . . . ?
C16 C17 C22 C23 -144.2(5) . . . . ?
F10 C39 C38 F9 1.9(7) . . . . ?
C34 C39 C38 F9 177.4(4) . . . . ?
F10 C39 C38 C37 -175.7(4) . . . . ?
C34 C39 C38 C37 -0.3(7) . . . . ?
C16 C17 C18 C19 -2.3(7) . . . . ?
C22 C17 C18 C19 173.5(5) . . . . ?
C39 C34 C35 F6 -179.2(4) . . . . ?
B1 C34 C35 F6 -0.9(7) . . . . ?
C39 C34 C35 C36 1.4(6) . . . . ?
B1 C34 C35 C36 179.7(4) . . . . ?
F7 C36 C35 F6 -0.4(6) . . . . ?
C37 C36 C35 F6 179.1(4) . . . . ?
F7 C36 C35 C34 179.0(4) . . . . ?
C37 C36 C35 C34 -1.5(7) . . . . ?
F7 C36 C37 F8 1.3(7) . . . . ?
C35 C36 C37 F8 -178.2(4) . . . . ?
F7 C36 C37 C38 -180.0(4) . . . . ?
C35 C36 C37 C38 0.5(7) . . . . ?
F9 C38 C37 F8 1.4(7) . . . . ?
C39 C38 C37 F8 179.1(4) . . . . ?
F9 C38 C37 C36 -177.4(4) . . . . ?
C39 C38 C37 C36 0.3(7) . . . . ?
C17 C18 C19 C20 0.6(8) . . . . ?
C21 C20 C19 C18 0.3(8) . . . . ?
F11 C41 C42 F12 0.7(7) . . . . ?
C40 C41 C42 F12 -179.8(4) . . . . ?
F11 C41 C42 C43 179.1(4) . . . . ?
C40 C41 C42 C43 -1.4(8) . . . . ?
C9 C4 C5 C6 4.3(7) . . . . ?
N1 C4 C5 C6 179.9(4) . . . . ?
C9 C4 C5 C10 -173.7(5) . . . . ?
N1 C4 C5 C10 1.9(7) . . . . ?
C11 C10 C5 C6 -82.7(6) . . . . ?
C12 C10 C5 C6 40.2(7) . . . . ?
C11 C10 C5 C4 95.2(6) . . . . ?
C12 C10 C5 C4 -141.9(5) . . . . ?
C6 C7 C8 C9 1.6(9) . . . . ?
C4 C9 C8 C7 1.3(8) . . . . ?
C13 C9 C8 C7 -179.7(5) . . . . ?
C8 C7 C6 C5 -1.7(9) . . . . ?
C4 C5 C6 C7 -1.1(8) . . . . ?
C10 C5 C6 C7 176.9(5) . . . . ?
F12 C42 C43 F13 -0.7(8) . . . . ?
C41 C42 C43 F13 -179.1(5) . . . . ?
F12 C42 C43 C44 179.4(5) . . . . ?
C41 C42 C43 C44 1.0(8) . . . . ?
F13 C43 C44 F14 0.7(8) . . . . ?
C42 C43 C44 F14 -179.4(5) . . . . ?
F13 C43 C44 C45 179.2(5) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
F15 C45 C44 F14 -1.1(7) . . . . ?
C40 C45 C44 F14 179.6(4) . . . . ?
F15 C45 C44 C43 -179.6(4) . . . . ?
C40 C45 C44 C43 1.1(8) . . . . ?
C65 C64 C69 C68 -3(2) . . . . ?
C64 C69 C68 C67 4(3) . . . . ?
C69 C68 C67 C66 -8(4) . . . . ?
C68 C67 C66 C65 11(4) . . . . ?
C67 C66 C65 C64 -11(4) . . . . ?
C69 C64 C65 C66 6(3) . . . . ?
C62 C63 C58 C59 1(2) . . . . ?
C63 C58 C59 C60 -1.1(19) . . . . ?
C58 C59 C60 C61 5.2(18) . . . . ?
C59 C60 C61 C62 -8.2(19) . . . . ?
C58 C63 C62 C61 -4(3) . . . . ?
C60 C61 C62 C63 8(2) . . . . ?
C72 C73 C74 C75 11(3) . . . . ?
C73 C74 C75 C70 -7(3) . . . . ?
C74 C75 C70 C71 5(3) . . . . ?
C75 C70 C71 C72 -7(3) . . . . ?
C74 C73 C72 C71 -13(3) . . . . ?
C70 C71 C72 C73 11(3) . . . . ?
C51 C50 C49 C48 4(3) . . . . ?
C50 C49 C48 C47 -12(3) . . . . ?
C49 C48 C47 C46 12(3) . . . . ?
C48 C47 C46 C51 -3(3) . . . . ?
C47 C46 C51 C50 -6(3) . . . . ?
C49 C50 C51 C46 5(3) . . . . ?
C56 C55 C54 C53 0.0(10) . . . . ?
C55 C54 C53 C52 1.4(11) . . . . ?
C54 C53 C52 C57 -2.2(12) . . . . ?
C53 C52 C57 C56 1.6(12) . . . . ?
C52 C57 C56 C55 -0.2(12) . . . . ?
C54 C55 C56 C57 -0.6(11) . . . . ?
