#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:29:34 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295116 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/35/7133590.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_7133590
loop_
_publ_author_name
'Kuziola, Jennifer'
'Nöthling, Nils'
'Leutzsch, Markus'
'Cornella, Josep'
_publ_section_title
;
 Synthesis and characterization of chlorotriarylbismuthonium salts.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10532
_journal_page_last               10535
_journal_paper_doi               10.1039/d4cc03364g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C32 H12 B F24, C24 H27 Bi Cl '
_chemical_formula_sum            'C56 H39 B Bi Cl F24'
_chemical_formula_weight         1423.11
_chemical_name_systematic
'Chloro-tris(3,5-dimethylphenyl)bismuthonium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate'
_chemical_properties_physical    none
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                15634
_audit_creation_date             2024-04-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-17 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.109(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1228(8)
_cell_length_b                   15.8254(6)
_cell_length_c                   20.0417(9)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.34
_cell_volume                     5522.3(4)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX3 (Bruker AXS, 2005-2017)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         1\mS
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            179506
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.169
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  0.83841
_exptl_absorpt_correction_T_min  0.47600
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       needle
_exptl_crystal_F_000             2784
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent:  dichloromethane, pentane'
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         16869
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0329
_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/[σ²(Fo²)+(0.0308P)²+11.5886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13456
_reflns_number_total             16869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03364g2.cif
_cod_data_source_block           15634sadabs
_cod_depositor_comments
'Adding full bibliography for 7133586--7133592.cif.'
_cod_database_code               7133590
_shelx_shelxl_version_number     2019/3
_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_max   0.768
_shelx_estimated_absorpt_t_min   0.331
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F20A) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F19A) \\sim Ueq,
Uanis(C55A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F23A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(F24A) \\sim Ueq,
Uanis(F22A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F8A) \\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F7A) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(F14A) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F15A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(F10A) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: F1A(0.6) F2A(0.6) F3A(0.6) F4A(0.6) F5A(0.6) F6A(0.6) F7A(0.6)
 F8A(0.6) F9A(0.6) F10A(0.6) F11A(0.6) F12A(0.6) F13A(0.6) F14A(0.6) F15A(0.6)
 F16A(0.6) F17A(0.6) F18A(0.6) F19A(0.7) F20A(0.7) F21A(0.7) F22A(0.6)
 F23A(0.6) F24A(0.6) C55A(0.7) C56A(0.6) F1B(0.2) F2B(0.2) F3B(0.2) F4B(0.2)
 F5B(0.2) F6B(0.2) F7B(0.4) F8B(0.4) F9B(0.4) F10B(0.2) F11B(0.2) F12B(0.2)
 F13B(0.2) F14B(0.2) F15B(0.2) F16B(0.2) F17B(0.2) F18B(0.2) F19B(0.3)
 F20B(0.3) F21B(0.3) F22B(0.2) F23B(0.2) F24B(0.2) C55B(0.3) C56B(0.2) F1C(0.2)
 F2C(0.2) F3C(0.2) F4C(0.2) F5C(0.2) F6C(0.2) F10C(0.2) F11C(0.2) F12C(0.2)
 F13C(0.2) F14C(0.2) F15C(0.2) F16C(0.2) F17C(0.2) F18C(0.2) F22C(0.2)
 F23C(0.2) F24C(0.2) C56C(0.2)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C14(H14), C18(H18), C20(H20),
 C22(H22), C26(H26), C28(H28), C30(H30), C34(H34), C36(H36), C38(H38), C42(H42),
  C44(H44), C46(H46), C50(H50), C52(H52), C54(H54)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.21782(2) 0.75574(2) 0.59281(2) 0.02183(3) Uani 1 1 d . . . . .
Cl1 Cl 0.21731(5) 0.61202(5) 0.55401(4) 0.03404(16) Uani 1 1 d . . . . .
C1 C 0.21117(16) 0.82481(18) 0.49695(14) 0.0222(5) Uani 1 1 d . . . . .
C2 C 0.16211(17) 0.7923(2) 0.43691(15) 0.0270(6) Uani 1 1 d . . . . .
H2 H 0.137716 0.739188 0.437204 0.032 Uiso 1 1 calc R U . . .
C3 C 0.14934(18) 0.8391(2) 0.37608(15) 0.0300(6) Uani 1 1 d . . . . .
C4 C 0.18627(18) 0.9168(2) 0.37830(16) 0.0308(7) Uani 1 1 d . . . . .
H4 H 0.177064 0.949098 0.336838 0.037 Uiso 1 1 calc R U . . .
C5 C 0.23599(18) 0.94885(19) 0.43872(16) 0.0272(6) Uani 1 1 d . . . . .
C6 C 0.24832(17) 0.90166(18) 0.49969(15) 0.0248(6) Uani 1 1 d . . . . .
H6 H 0.281474 0.921858 0.542110 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0954(3) 0.8059(3) 0.30947(18) 0.0526(11) Uani 1 1 d . . . . .
H7A H 0.042583 0.822219 0.307192 0.079 Uiso 1 1 calc R U . . .
H7B H 0.099112 0.744185 0.308427 0.079 Uiso 1 1 calc R U . . .
H7C H 0.109555 0.829885 0.269642 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2750(2) 1.0323(2) 0.43889(19) 0.0400(8) Uani 1 1 d . . . . .
H8A H 0.238610 1.072746 0.410442 0.060 Uiso 1 1 calc R U . . .
H8B H 0.318845 1.025362 0.419737 0.060 Uiso 1 1 calc R U . . .
H8C H 0.293053 1.053501 0.486616 0.060 Uiso 1 1 calc R U . . .
C9 C 0.31725(16) 0.76635(17) 0.68333(14) 0.0224(5) Uani 1 1 d . . . . .
C10 C 0.38878(17) 0.78464(18) 0.67519(16) 0.0253(6) Uani 1 1 d . . . . .
H10 H 0.395933 0.793184 0.630478 0.030 Uiso 1 1 calc R U . . .
C11 C 0.45027(17) 0.79008(19) 0.73531(16) 0.0268(6) Uani 1 1 d . . . . .
C12 C 0.43656(18) 0.77611(19) 0.79923(16) 0.0297(6) Uani 1 1 d . . . . .
H12 H 0.478451 0.780067 0.839954 0.036 Uiso 1 1 calc R U . . .
C13 C 0.36438(18) 0.75662(19) 0.80634(15) 0.0280(6) Uani 1 1 d . . . . .
C14 C 0.30306(17) 0.75213(18) 0.74673(16) 0.0266(6) Uani 1 1 d . . . . .
H14 H 0.252706 0.739622 0.749458 0.032 Uiso 1 1 calc R U . . .
C15 C 0.52940(19) 0.8111(2) 0.7304(2) 0.0392(8) Uani 1 1 d . . . . .
H15A H 0.530148 0.869242 0.713843 0.059 Uiso 1 1 calc R U . . .
H15B H 0.543422 0.772209 0.697875 0.059 Uiso 1 1 calc R U . . .
H15C H 0.566270 0.805481 0.776352 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3529(2) 0.7375(2) 0.87643(18) 0.0417(8) Uani 1 1 d . . . . .
H16A H 0.384859 0.775542 0.911254 0.063 Uiso 1 1 calc R U . . .
H16B H 0.367485 0.678841 0.889068 0.063 Uiso 1 1 calc R U . . .
H16C H 0.298729 0.745862 0.874546 0.063 Uiso 1 1 calc R U . . .
C17 C 0.10900(16) 0.76175(18) 0.61999(15) 0.0249(5) Uani 1 1 d . . . . .
C18 C 0.0872(2) 0.8401(2) 0.63914(17) 0.0328(7) Uani 1 1 d . . . . .
H18 H 0.118989 0.888248 0.641176 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0175(2) 0.8463(2) 0.65531(18) 0.0391(8) Uani 1 1 d . . . . .
C20 C -0.0266(2) 0.7738(2) 0.65122(18) 0.0368(8) Uani 1 1 d . . . . .
H20 H -0.074307 0.777952 0.662033 0.044 Uiso 1 1 calc R U . . .
C21 C -0.00448(17) 0.6956(2) 0.63213(16) 0.0301(6) Uani 1 1 d . . . . .
C22 C 0.06531(16) 0.68950(19) 0.61584(15) 0.0250(6) Uani 1 1 d . . . . .
H22 H 0.082287 0.637105 0.602280 0.030 Uiso 1 1 calc R U . . .
C23 C -0.0081(3) 0.9299(3) 0.6779(3) 0.0621(13) Uani 1 1 d . . . . .
H23A H -0.025082 0.967299 0.637539 0.093 Uiso 1 1 calc R U . . .
H23B H 0.034890 0.956194 0.712458 0.093 Uiso 1 1 calc R U . . .
H23C H -0.050682 0.920464 0.698300 0.093 Uiso 1 1 calc R U . . .
C24 C -0.0530(2) 0.6181(3) 0.6298(2) 0.0436(9) Uani 1 1 d . . . . .
H24A H -0.106215 0.634931 0.625314 0.065 Uiso 1 1 calc R U . . .
H24B H -0.033299 0.585623 0.672719 0.065 Uiso 1 1 calc R U . . .
H24C H -0.051177 0.583176 0.589932 0.065 Uiso 1 1 calc R U . . .
C25 C 0.34855(15) 0.24539(15) 0.54825(13) 0.0175(4) Uani 1 1 d . . . . .
C26 C 0.40065(16) 0.22544(16) 0.51066(14) 0.0197(5) Uani 1 1 d . . . . .
H26 H 0.402606 0.260049 0.472454 0.024 Uiso 1 1 calc R U . . .
C27 C 0.44992(16) 0.15603(17) 0.52771(14) 0.0211(5) Uani 1 1 d . . . . .
C28 C 0.44877(16) 0.10337(17) 0.58245(15) 0.0231(5) Uani 1 1 d . . . . .
H28 H 0.481486 0.055431 0.593166 0.028 Uiso 1 1 calc R U . . .
C29 C 0.39843(16) 0.12263(17) 0.62127(14) 0.0220(5) Uani 1 1 d . . . . .
C30 C 0.35036(16) 0.19264(16) 0.60467(14) 0.0205(5) Uani 1 1 d . . . . .
H30 H 0.317380 0.205134 0.632844 0.025 Uiso 1 1 calc R U . . .
C31 C 0.49930(17) 0.13442(18) 0.48141(16) 0.0268(6) Uani 1 1 d . . . . .
C32 C 0.3913(2) 0.0654(2) 0.67808(17) 0.0320(7) Uani 1 1 d . . . . .
C33 C 0.20530(15) 0.29851(16) 0.54173(13) 0.0182(5) Uani 1 1 d . . . . .
C34 C 0.17849(16) 0.21515(17) 0.53450(14) 0.0209(5) Uani 1 1 d . . . . .
H34 H 0.209551 0.172601 0.522550 0.025 Uiso 1 1 calc R U . . .
C35 C 0.10812(16) 0.19230(18) 0.54416(15) 0.0237(5) Uani 1 1 d . . . . .
C36 C 0.06111(16) 0.25168(18) 0.56152(15) 0.0250(5) Uani 1 1 d . . . . .
H36 H 0.013595 0.235965 0.569326 0.030 Uiso 1 1 calc R U . . .
C37 C 0.08516(16) 0.33479(18) 0.56724(15) 0.0242(6) Uani 1 1 d . . . . .
C38 C 0.15503(16) 0.35794(17) 0.55663(14) 0.0215(5) Uani 1 1 d . . . . .
H38 H 0.169062 0.415951 0.559588 0.026 Uiso 1 1 calc R U . . .
C39 C 0.0864(2) 0.1009(2) 0.5410(2) 0.0383(8) Uani 1 1 d . . . . .
C40 C 0.03637(19) 0.3996(2) 0.58792(19) 0.0362(7) Uani 1 1 d . . . . .
C41 C 0.32975(15) 0.40294(15) 0.58193(13) 0.0175(5) Uani 1 1 d . . . . .
C42 C 0.31381(16) 0.42190(16) 0.64448(14) 0.0198(5) Uani 1 1 d . . . . .
H42 H 0.277221 0.388437 0.658509 0.024 Uiso 1 1 calc R U . . .
C43 C 0.34959(17) 0.48812(17) 0.68716(14) 0.0223(5) Uani 1 1 d . . . . .
C44 C 0.40395(17) 0.53790(17) 0.66945(15) 0.0249(6) Uani 1 1 d . . . . .
H44 H 0.427340 0.584031 0.697836 0.030 Uiso 1 1 calc R U . . .
C45 C 0.42331(16) 0.51839(17) 0.60891(15) 0.0237(5) Uani 1 1 d . . . . .
C46 C 0.38765(16) 0.45213(17) 0.56691(14) 0.0215(5) Uani 1 1 d . . . . .
H46 H 0.402992 0.439523 0.526377 0.026 Uiso 1 1 calc R U . . .
C47 C 0.3267(2) 0.5071(2) 0.75160(17) 0.0335(7) Uani 1 1 d . . . . .
C48 C 0.4838(2) 0.5688(2) 0.58904(18) 0.0374(8) Uani 1 1 d . . . . .
C49 C 0.26877(14) 0.35401(16) 0.44816(13) 0.0174(5) Uani 1 1 d . . . . .
C50 C 0.25702(17) 0.43799(17) 0.42688(15) 0.0239(6) Uani 1 1 d . . . . .
H50 H 0.264576 0.481061 0.461138 0.029 Uiso 1 1 calc R U . . .
C51 C 0.23465(19) 0.46073(19) 0.35728(16) 0.0302(6) Uani 1 1 d . . . . .
C52 C 0.22262(18) 0.4008(2) 0.30540(15) 0.0290(6) Uani 1 1 d . . . . .
H52 H 0.208535 0.416634 0.257811 0.035 Uiso 1 1 calc R U . . .
C53 C 0.23182(17) 0.31659(19) 0.32517(15) 0.0264(6) Uani 1 1 d . . . . .
C54 C 0.25468(17) 0.29393(18) 0.39484(14) 0.0226(5) Uani 1 1 d . . . . .
H54 H 0.260958 0.235740 0.406704 0.027 Uiso 1 1 calc R U . . .
B1 B 0.28869(17) 0.32569(18) 0.53017(15) 0.0173(5) Uani 1 1 d . . . . .
F1A F 0.5584(11) 0.0791(12) 0.5161(5) 0.0307(14) Uani 0.6 1 d . . P A 1
F2A F 0.5331(4) 0.2023(5) 0.4629(4) 0.0253(17) Uani 0.6 1 d . . P A 1
F3A F 0.4586(10) 0.1003(13) 0.4218(9) 0.047(4) Uani 0.6 1 d . . P A 1
F4A F 0.4454(3) 0.0049(3) 0.6941(3) 0.0383(10) Uani 0.6 1 d . . P B 1
F5A F 0.3221(3) 0.0242(4) 0.6606(2) 0.0423(11) Uani 0.6 1 d . . P B 1
F6A F 0.3947(4) 0.1045(3) 0.7370(2) 0.0462(13) Uani 0.6 1 d . . P B 1
F7A F 0.1127(3) 0.0546(3) 0.5003(3) 0.0490(11) Uani 0.6 1 d . U P C 1
F8A F 0.1131(3) 0.0646(3) 0.6048(3) 0.0529(12) Uani 0.6 1 d . U P C 1
F9A F 0.0084(2) 0.0913(3) 0.5205(2) 0.0409(9) Uani 0.6 1 d . U P C 1
F10A F -0.0361(2) 0.3995(3) 0.5482(2) 0.0465(9) Uani 0.6 1 d . U P D 1
F11A F 0.0626(3) 0.4769(3) 0.5913(3) 0.0584(11) Uani 0.6 1 d . U P D 1
F12A F 0.0294(3) 0.3833(4) 0.6529(3) 0.0678(12) Uani 0.6 1 d . U P D 1
F13A F 0.2627(3) 0.5491(4) 0.7398(3) 0.0400(11) Uani 0.6 1 d . U P E 1
F14A F 0.3779(3) 0.5572(3) 0.7965(3) 0.0310(10) Uani 0.6 1 d . U P E 1
F15A F 0.3190(3) 0.4366(3) 0.7863(2) 0.0328(9) Uani 0.6 1 d . U P E 1
F16A F 0.5505(4) 0.5270(6) 0.6000(5) 0.048(2) Uani 0.6 1 d . . P F 1
F17A F 0.5013(3) 0.6413(3) 0.6250(3) 0.0310(12) Uani 0.6 1 d . . P F 1
F18A F 0.4631(3) 0.5904(3) 0.5208(2) 0.0323(10) Uani 0.6 1 d . . P F 1
F19A F 0.2610(3) 0.6052(3) 0.3854(3) 0.0855(13) Uani 0.7 1 d . U P G 1
F20A F 0.1458(3) 0.5735(3) 0.3336(3) 0.0994(15) Uani 0.7 1 d . U P G 1
F21A F 0.2294(3) 0.5723(3) 0.2784(2) 0.0722(11) Uani 0.7 1 d . U P G 1
F22A F 0.1604(4) 0.2715(3) 0.2150(3) 0.0693(13) Uani 0.6 1 d . U P H 1
F23A F 0.1944(4) 0.1738(4) 0.2914(4) 0.0333(13) Uani 0.6 1 d . U P H 1
F24A F 0.2780(3) 0.2371(3) 0.2465(3) 0.0529(11) Uani 0.6 1 d . U P H 1
C55A C 0.2121(4) 0.5550(4) 0.3401(3) 0.0414(13) Uani 0.7 1 d . U P G 1
C56A C 0.2187(6) 0.2501(6) 0.2705(4) 0.030(2) Uani 0.6 1 d . U P H 1
F1B F 0.560(3) 0.0910(16) 0.504(2) 0.022(4) Uiso 0.2 1 d . . P A 2
F2B F 0.5195(14) 0.2015(16) 0.4491(11) 0.021(4) Uiso 0.2 1 d . . P A 2
F3B F 0.461(3) 0.090(4) 0.427(3) 0.030(8) Uiso 0.2 1 d . . P A 2
F4B F 0.4198(8) -0.0091(10) 0.6750(8) 0.041(4) Uiso 0.2 1 d . . P B 2
F5B F 0.3239(8) 0.0644(10) 0.6880(8) 0.054(4) Uiso 0.2 1 d . . P B 2
F6B F 0.4321(9) 0.1065(11) 0.7411(9) 0.052(5) Uiso 0.2 1 d . . P B 2
F7B F 0.0953(4) 0.0658(4) 0.4780(3) 0.0347(15) Uiso 0.4 1 d . . P C 2
F8B F 0.1331(4) 0.0546(5) 0.5906(4) 0.052(2) Uiso 0.4 1 d . . P C 2
F9B F 0.0181(4) 0.0847(4) 0.5477(3) 0.0400(16) Uiso 0.4 1 d . . P C 2
F10B F -0.0089(7) 0.4418(8) 0.5317(6) 0.047(3) Uiso 0.2 1 d . . P D 2
F11B F 0.0760(5) 0.4605(6) 0.6293(5) 0.0209(16) Uiso 0.2 1 d . . P D 2
F12B F -0.0109(7) 0.3673(7) 0.6241(7) 0.037(2) Uiso 0.2 1 d . . P D 2
F13B F 0.2525(9) 0.5167(9) 0.7410(8) 0.048(4) Uiso 0.2 1 d . . P E 2
F14B F 0.3552(9) 0.5698(11) 0.7868(9) 0.051(5) Uiso 0.2 1 d . . P E 2
F15B F 0.3450(7) 0.4364(8) 0.7948(7) 0.027(3) Uiso 0.2 1 d . . P E 2
F16B F 0.556(2) 0.519(3) 0.6154(19) 0.055(9) Uiso 0.2 1 d . . P F 2
F17B F 0.4828(11) 0.6532(13) 0.6135(11) 0.034(5) Uiso 0.2 1 d . . P F 2
F18B F 0.4819(9) 0.5689(9) 0.5262(9) 0.031(4) Uiso 0.2 1 d . . P F 2
F19B F 0.2112(5) 0.6017(5) 0.3818(4) 0.0440(17) Uiso 0.3 1 d . . P G 2
F20B F 0.1788(8) 0.5651(8) 0.2776(7) 0.092(4) Uiso 0.3 1 d . . P G 2
F21B F 0.2966(9) 0.5752(10) 0.3282(8) 0.126(5) Uiso 0.3 1 d . . P G 2
F22B F 0.1289(5) 0.2595(5) 0.2274(5) 0.0231(17) Uiso 0.2 1 d . . P H 2
F23B F 0.2127(9) 0.1703(12) 0.2939(10) 0.031(4) Uiso 0.2 1 d . . P H 2
F24B F 0.2426(6) 0.2469(6) 0.2230(5) 0.028(2) Uiso 0.2 1 d . . P H 2
C55B C 0.2382(6) 0.5459(6) 0.3331(5) 0.022(2) Uiso 0.3 1 d . . P G 2
C56B C 0.1966(10) 0.2423(12) 0.2677(8) 0.016(3) Uiso 0.2 1 d . . P H 2
F1C F 0.5457(12) 0.077(2) 0.5008(13) 0.019(4) Uiso 0.2 1 d . . P A 3
F2C F 0.5440(19) 0.205(2) 0.4755(15) 0.031(7) Uiso 0.2 1 d . . P A 3
F3C F 0.458(2) 0.097(2) 0.418(2) 0.020(6) Uiso 0.2 1 d . . P A 3
F4C F 0.4579(9) 0.0299(9) 0.7118(8) 0.039(4) Uiso 0.2 1 d . . P B 3
F5C F 0.3414(9) 0.0028(10) 0.6528(9) 0.041(4) Uiso 0.2 1 d . . P B 3
F6C F 0.3617(7) 0.1009(10) 0.7268(8) 0.033(3) Uiso 0.2 1 d . . P B 3
F10C F -0.0330(6) 0.3816(7) 0.5825(7) 0.035(2) Uiso 0.2 1 d . . P D 3
F11C F 0.0403(5) 0.4769(6) 0.5521(5) 0.0252(18) Uiso 0.2 1 d . . P D 3
F12C F 0.0663(6) 0.4261(8) 0.6535(6) 0.039(2) Uiso 0.2 1 d . . P D 3
F13C F 0.2602(10) 0.5728(10) 0.7286(9) 0.048(5) Uiso 0.2 1 d . . P E 3
F14C F 0.3902(8) 0.5361(8) 0.8033(8) 0.035(4) Uiso 0.2 1 d . . P E 3
F15C F 0.2847(7) 0.4498(7) 0.7736(6) 0.038(3) Uiso 0.2 1 d . . P E 3
F16C F 0.5371(13) 0.5341(16) 0.5786(11) 0.047(6) Uiso 0.2 1 d . . P F 3
F17C F 0.5176(11) 0.6238(11) 0.6351(10) 0.033(5) Uiso 0.2 1 d . . P F 3
F18C F 0.4424(9) 0.6111(9) 0.5229(9) 0.037(4) Uiso 0.2 1 d . . P F 3
F22C F 0.2030(6) 0.2885(6) 0.2056(5) 0.0287(19) Uiso 0.2 1 d . . P H 3
F23C F 0.1862(8) 0.1971(9) 0.2740(6) 0.030(3) Uiso 0.2 1 d . . P H 3
F24C F 0.3026(6) 0.2245(6) 0.2731(5) 0.025(2) Uiso 0.2 1 d . . P H 3
C56C C 0.2352(12) 0.2629(12) 0.2700(11) 0.024(5) Uiso 0.2 1 d . . P H 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 1.00 0.1700
0.00 0.00 1.00 0.0400
0.00 0.00 -1.00 0.0200
-1.00 0.00 0.00 0.0500
1.00 0.00 0.00 0.0250
0.00 -1.00 0.00 0.1750
-1.00 1.00 -1.00 0.1200
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 Cl1 101.22(8) . . ?
C1 Bi1 C17 111.32(10) . . ?
C9 Bi1 Cl1 105.68(7) . . ?
C9 Bi1 C1 121.63(11) . . ?
C9 Bi1 C17 112.55(11) . . ?
C17 Bi1 Cl1 101.47(8) . . ?
C2 C1 Bi1 116.4(2) . . ?
C2 C1 C6 123.4(3) . . ?
C6 C1 Bi1 119.8(2) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 C7 119.9(3) . . ?
C4 C3 C7 121.4(3) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(3) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C8 121.0(3) . . ?
C6 C5 C8 120.6(3) . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Bi1 120.3(2) . . ?
C10 C9 C14 124.2(3) . . ?
C14 C9 Bi1 115.5(2) . . ?
C9 C10 H10 121.3 . . ?
C9 C10 C11 117.4(3) . . ?
C11 C10 H10 121.3 . . ?
C10 C11 C15 120.3(3) . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 C15 120.9(3) . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 123.0(3) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C16 121.2(3) . . ?
C14 C13 C16 120.4(3) . . ?
C9 C14 C13 118.3(3) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Bi1 117.0(2) . . ?
C22 C17 Bi1 119.4(2) . . ?
C22 C17 C18 123.6(3) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.3(3) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C23 120.3(4) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 C23 121.5(3) . . ?
C19 C20 H20 118.4 . . ?
C19 C20 C21 123.3(3) . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C24 121.7(3) . . ?
C22 C21 C24 119.8(3) . . ?
C17 C22 C21 118.1(3) . . ?
C17 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 115.7(2) . . ?
C26 C25 B1 124.0(2) . . ?
C30 C25 B1 120.4(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C31 118.7(2) . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 C31 119.8(2) . . ?
C27 C28 H28 121.0 . . ?
C27 C28 C29 118.0(2) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 C32 120.4(3) . . ?
C30 C29 C32 119.1(3) . . ?
C25 C30 H30 118.6 . . ?
C29 C30 C25 122.8(2) . . ?
C29 C30 H30 118.6 . . ?
F1A C31 C27 109.8(5) . . ?
F2A C31 C27 112.7(4) . . ?
F2A C31 F1A 107.0(11) . . ?
F3A C31 C27 111.8(8) . . ?
F3A C31 F1A 110.3(12) . . ?
F3A C31 F2A 105.1(9) . . ?
F1B C31 C27 120.7(11) . . ?
F1B C31 F2B 106.1(16) . . ?
F1B C31 F3B 102(3) . . ?
F2B C31 C27 114.0(12) . . ?
F3B C31 C27 111(2) . . ?
F3B C31 F2B 100(2) . . ?
F1C C31 C27 116.7(16) . . ?
F1C C31 F2C 105(2) . . ?
F1C C31 F3C 96.8(18) . . ?
F2C C31 C27 109.3(14) . . ?
F2C C31 F3C 115.7(18) . . ?
F3C C31 C27 113.1(13) . . ?
F4A C32 C29 113.9(3) . . ?
F4A C32 F5A 106.1(4) . . ?
F5A C32 C29 111.2(3) . . ?
F6A C32 C29 114.0(3) . . ?
F6A C32 F4A 105.7(4) . . ?
F6A C32 F5A 105.3(4) . . ?
F4B C32 C29 113.4(7) . . ?
F4B C32 F6B 109.9(9) . . ?
F5B C32 C29 114.3(7) . . ?
F5B C32 F4B 113.7(10) . . ?
F5B C32 F6B 98.6(9) . . ?
F6B C32 C29 105.4(7) . . ?
F4C C32 C29 112.7(7) . . ?
F4C C32 F5C 107.6(9) . . ?
F4C C32 F6C 107.0(9) . . ?
F5C C32 C29 110.6(8) . . ?
F5C C32 F6C 102.5(9) . . ?
F6C C32 C29 115.7(7) . . ?
C34 C33 B1 122.5(2) . . ?
C38 C33 C34 115.4(2) . . ?
C38 C33 B1 122.1(2) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.4(3) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C39 119.1(3) . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 C39 119.8(3) . . ?
C35 C36 H36 121.0 . . ?
C35 C36 C37 117.9(3) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 C38 121.2(3) . . ?
C36 C37 C40 118.8(3) . . ?
C38 C37 C40 119.9(3) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.0(3) . . ?
C37 C38 H38 119.0 . . ?
F7A C39 C35 116.0(3) . . ?
F7A C39 F8A 105.0(4) . . ?
F7A C39 F9A 106.2(4) . . ?
F8A C39 C35 110.4(3) . . ?
F8A C39 F9A 107.7(4) . . ?
F9A C39 C35 111.0(3) . . ?
F7B C39 C35 108.7(4) . . ?
F8B C39 C35 113.3(4) . . ?
F8B C39 F7B 103.9(5) . . ?
F9B C39 C35 115.5(4) . . ?
F9B C39 F7B 110.8(5) . . ?
F9B C39 F8B 103.9(5) . . ?
F10A C40 C37 113.3(3) . . ?
F10A C40 F12A 103.4(4) . . ?
F11A C40 C37 115.1(3) . . ?
F11A C40 F10A 108.5(4) . . ?
F11A C40 F12A 104.9(4) . . ?
F12A C40 C37 110.8(3) . . ?
F10B C40 C37 112.0(6) . . ?
F11B C40 C37 114.2(4) . . ?
F11B C40 F10B 104.7(7) . . ?
F11B C40 F12B 104.3(7) . . ?
F12B C40 C37 113.5(5) . . ?
F12B C40 F10B 107.3(8) . . ?
F10C C40 C37 118.3(6) . . ?
F10C C40 F11C 109.6(7) . . ?
F10C C40 F12C 106.1(8) . . ?
F11C C40 C37 109.5(4) . . ?
F12C C40 C37 112.2(5) . . ?
F12C C40 F11C 99.3(7) . . ?
C42 C41 C46 115.3(2) . . ?
C42 C41 B1 123.9(2) . . ?
C46 C41 B1 120.8(2) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(3) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C47 119.2(3) . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 C47 119.8(3) . . ?
C43 C44 H44 121.0 . . ?
C43 C44 C45 117.9(3) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C48 119.7(3) . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 C48 119.6(3) . . ?
C41 C46 H46 118.7 . . ?
C45 C46 C41 122.6(3) . . ?
C45 C46 H46 118.7 . . ?
C43 C47 F13C 104.8(7) . . ?
F13A C47 C43 113.1(3) . . ?
F13A C47 F14A 103.5(4) . . ?
F13A C47 F15A 107.7(4) . . ?
F14A C47 C43 112.8(3) . . ?
F15A C47 C43 112.1(3) . . ?
F15A C47 F14A 107.0(4) . . ?
F13B C47 C43 113.7(7) . . ?
F13B C47 F15B 104.5(8) . . ?
F14B C47 C43 118.6(8) . . ?
F14B C47 F13B 104.2(10) . . ?
F14B C47 F15B 107.3(9) . . ?
F15B C47 C43 107.5(6) . . ?
F14C C47 C43 109.7(7) . . ?
F14C C47 F13C 114.2(9) . . ?
F15C C47 C43 118.1(6) . . ?
F15C C47 F13C 94.9(8) . . ?
F15C C47 F14C 114.0(8) . . ?
F16A C48 C45 112.8(5) . . ?
F16A C48 F17A 105.4(5) . . ?
F16A C48 F18A 105.8(6) . . ?
F17A C48 C45 113.2(4) . . ?
F17A C48 F18A 106.4(4) . . ?
F18A C48 C45 112.6(3) . . ?
F16B C48 C45 105.3(14) . . ?
F17B C48 C45 109.2(9) . . ?
F17B C48 F16B 117.6(17) . . ?
F18B C48 C45 116.8(8) . . ?
F18B C48 F16B 97.6(16) . . ?
F18B C48 F17B 110.3(11) . . ?
F16C C48 C45 119.6(13) . . ?
F16C C48 F17C 101.1(14) . . ?
F16C C48 F18C 106.7(12) . . ?
F17C C48 C45 114.0(10) . . ?
F17C C48 F18C 110.8(10) . . ?
F18C C48 C45 104.5(7) . . ?
C50 C49 C54 115.7(2) . . ?
C50 C49 B1 122.6(2) . . ?
C54 C49 B1 121.4(2) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 C49 122.1(3) . . ?
C51 C50 H50 118.9 . . ?
C50 C51 C55A 117.1(3) . . ?
C50 C51 C55B 123.6(5) . . ?
C52 C51 C50 121.4(3) . . ?
C52 C51 C55A 120.9(3) . . ?
C52 C51 C55B 113.7(5) . . ?
C51 C52 H52 121.2 . . ?
C51 C52 C53 117.6(3) . . ?
C53 C52 H52 121.2 . . ?
C52 C53 C54 120.9(3) . . ?
C52 C53 C56A 119.1(4) . . ?
C52 C53 C56B 119.6(6) . . ?
C52 C53 C56C 112.5(8) . . ?
C54 C53 C56A 119.9(4) . . ?
C54 C53 C56B 118.0(7) . . ?
C54 C53 C56C 124.6(8) . . ?
C49 C54 H54 118.9 . . ?
C53 C54 C49 122.2(3) . . ?
C53 C54 H54 118.9 . . ?
C25 B1 C33 110.0(2) . . ?
C41 B1 C25 106.3(2) . . ?
C41 B1 C33 112.2(2) . . ?
C41 B1 C49 111.3(2) . . ?
C49 B1 C25 112.3(2) . . ?
C49 B1 C33 104.8(2) . . ?
F19A C55A C51 109.6(5) . . ?
F19A C55A F21A 102.5(5) . . ?
F20A C55A C51 116.6(5) . . ?
F20A C55A F19A 112.4(6) . . ?
F20A C55A F21A 108.7(6) . . ?
F21A C55A C51 106.1(5) . . ?
F22A C56A C53 110.9(6) . . ?
F22A C56A F23A 103.1(8) . . ?
F23A C56A C53 113.1(6) . . ?
F24A C56A C53 113.6(8) . . ?
F24A C56A F22A 105.7(7) . . ?
F24A C56A F23A 109.6(7) . . ?
C51 C55B F19B 106.2(8) . . ?
F20B C55B C51 112.8(9) . . ?
F20B C55B F19B 94.2(9) . . ?
F21B C55B C51 121.3(12) . . ?
F21B C55B F19B 106.5(11) . . ?
F21B C55B F20B 111.7(13) . . ?
F22B C56B C53 113.7(12) . . ?
F22B C56B F24B 102.9(12) . . ?
F23B C56B C53 110.8(14) . . ?
F23B C56B F22B 121.4(18) . . ?
F23B C56B F24B 101.9(14) . . ?
F24B C56B C53 103.3(13) . . ?
F22C C56C C53 118.5(15) . . ?
F22C C56C F23C 99.7(15) . . ?
F22C C56C F24C 109.4(16) . . ?
F23C C56C C53 103.8(15) . . ?
F24C C56C C53 118.1(16) . . ?
F24C C56C F23C 104.2(14) . . ?
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 Cl1 2.4028(8) . ?
Bi1 C1 2.185(3) . ?
Bi1 C9 2.180(3) . ?
Bi1 C17 2.189(3) . ?
C1 C2 1.382(4) . ?
C1 C6 1.384(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 C4 1.395(5) . ?
C3 C7 1.513(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C5 C6 1.396(4) . ?
C5 C8 1.498(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.381(4) . ?
C9 C14 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(4) . ?
C11 C12 1.389(5) . ?
C11 C15 1.501(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C13 C14 1.389(4) . ?
C13 C16 1.507(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.387(4) . ?
C17 C22 1.380(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(5) . ?
C19 C20 1.387(5) . ?
C19 C23 1.512(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C21 C22 1.395(4) . ?
C21 C24 1.503(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(4) . ?
C25 C30 1.398(4) . ?
C25 B1 1.645(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(4) . ?
C27 C28 1.382(4) . ?
C27 C31 1.497(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 C30 1.392(4) . ?
C29 C32 1.488(4) . ?
C30 H30 0.9500 . ?
C31 F1A 1.408(8) . ?
C31 F2A 1.339(8) . ?
C31 F3A 1.332(17) . ?
C31 F1B 1.26(4) . ?
C31 F2B 1.35(3) . ?
C31 F3B 1.32(6) . ?
C31 F1C 1.23(3) . ?
C31 F2C 1.40(4) . ?
C31 F3C 1.41(4) . ?
C32 F4A 1.344(5) . ?
C32 F5A 1.371(5) . ?
C32 F6A 1.320(5) . ?
C32 F4B 1.295(16) . ?
C32 F5B 1.292(14) . ?
C32 F6B 1.430(18) . ?
C32 F4C 1.333(17) . ?
C32 F5C 1.342(17) . ?
C32 F6C 1.359(16) . ?
C33 C34 1.399(4) . ?
C33 C38 1.398(4) . ?
C33 B1 1.648(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(4) . ?
C35 C36 1.376(4) . ?
C35 C39 1.496(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C37 C38 1.390(4) . ?
C37 C40 1.487(4) . ?
C38 H38 0.9500 . ?
C39 F7A 1.283(6) . ?
C39 F8A 1.361(6) . ?
C39 F9A 1.366(5) . ?
C39 F7B 1.430(7) . ?
C39 F8B 1.332(9) . ?
C39 F9B 1.307(8) . ?
C40 F10A 1.334(5) . ?
C40 F11A 1.307(6) . ?
C40 F12A 1.367(6) . ?
C40 F10B 1.369(12) . ?
C40 F11B 1.341(9) . ?
C40 F12B 1.367(11) . ?
C40 F10C 1.265(11) . ?
C40 F11C 1.430(10) . ?
C40 F12C 1.343(11) . ?
C41 C42 1.395(4) . ?
C41 C46 1.405(4) . ?
C41 B1 1.642(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(4) . ?
C43 C44 1.383(4) . ?
C43 C47 1.493(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(4) . ?
C45 C46 1.387(4) . ?
C45 C48 1.497(4) . ?
C46 H46 0.9500 . ?
C47 F13A 1.300(6) . ?
C47 F14A 1.356(6) . ?
C47 F15A 1.342(5) . ?
C47 F13B 1.310(15) . ?
C47 F14B 1.244(17) . ?
C47 F15B 1.397(13) . ?
C47 F13C 1.561(17) . ?
C47 F14C 1.396(15) . ?
C47 F15C 1.334(12) . ?
C48 F16A 1.341(9) . ?
C48 F17A 1.345(6) . ?
C48 F18A 1.358(6) . ?
C48 F16B 1.49(4) . ?
C48 F17B 1.42(2) . ?
C48 F18B 1.250(17) . ?
C48 F16C 1.18(2) . ?
C48 F17C 1.29(2) . ?
C48 F18C 1.488(17) . ?
C49 C50 1.394(4) . ?
C49 C54 1.400(4) . ?
C49 B1 1.644(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(4) . ?
C51 C52 1.379(5) . ?
C51 C55A 1.560(7) . ?
C51 C55B 1.440(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(4) . ?
C53 C54 1.389(4) . ?
C53 C56A 1.491(9) . ?
C53 C56B 1.646(18) . ?
C53 C56C 1.41(2) . ?
C54 H54 0.9500 . ?
F19A C55A 1.339(7) . ?
F20A C55A 1.208(8) . ?
F21A C55A 1.384(7) . ?
F22A C56A 1.348(10) . ?
F23A C56A 1.389(12) . ?
F24A C56A 1.309(11) . ?
F19B C55B 1.497(13) . ?
F20B C55B 1.350(17) . ?
F21B C55B 1.184(18) . ?
F22B C56B 1.297(19) . ?
F23B C56B 1.26(3) . ?
F24B C56B 1.38(2) . ?
F22C C56C 1.32(2) . ?
F23C C56C 1.39(2) . ?
F24C C56C 1.35(2) . ?
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
Bi1 C1 C2 C3 172.8(2) . . . . ?
Bi1 C1 C6 C5 -172.8(2) . . . . ?
Bi1 C9 C10 C11 -179.6(2) . . . . ?
Bi1 C9 C14 C13 179.0(2) . . . . ?
Bi1 C17 C18 C19 178.7(2) . . . . ?
Bi1 C17 C22 C21 -178.7(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C7 -179.4(3) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C3 C4 C5 C8 179.6(3) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C7 C3 C4 C5 179.9(3) . . . . ?
C8 C5 C6 C1 -179.8(3) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C9 C10 C11 C15 -179.0(3) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C11 C12 C13 C16 176.8(3) . . . . ?
C12 C13 C14 C9 0.7(4) . . . . ?
C14 C9 C10 C11 -0.9(4) . . . . ?
C15 C11 C12 C13 179.9(3) . . . . ?
C16 C13 C14 C9 -177.0(3) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C17 C18 C19 C23 178.8(3) . . . . ?
C18 C17 C22 C21 -0.3(5) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C19 C20 C21 C24 178.6(3) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
C22 C17 C18 C19 0.2(5) . . . . ?
C23 C19 C20 C21 -178.6(4) . . . . ?
C24 C21 C22 C17 -178.6(3) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C25 C26 C27 C31 174.8(3) . . . . ?
C26 C25 C30 C29 -2.5(4) . . . . ?
C26 C25 B1 C33 141.3(2) . . . . ?
C26 C25 B1 C41 -97.0(3) . . . . ?
C26 C25 B1 C49 25.0(3) . . . . ?
C26 C27 C28 C29 -1.6(4) . . . . ?
C26 C27 C31 F1A 164.1(11) . . . . ?
C26 C27 C31 F2A 44.9(5) . . . . ?
C26 C27 C31 F3A -73.2(10) . . . . ?
C26 C27 C31 F1B 158(2) . . . . ?
C26 C27 C31 F2B 30.2(10) . . . . ?
C26 C27 C31 F3B -82(3) . . . . ?
C26 C27 C31 F1C 174.9(15) . . . . ?
C26 C27 C31 F2C 56.4(14) . . . . ?
C26 C27 C31 F3C -74.1(17) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C27 C28 C29 C32 176.3(3) . . . . ?
C28 C27 C31 F1A -21.6(11) . . . . ?
C28 C27 C31 F2A -140.8(4) . . . . ?
C28 C27 C31 F3A 101.2(10) . . . . ?
C28 C27 C31 F1B -27(2) . . . . ?
C28 C27 C31 F2B -155.4(10) . . . . ?
C28 C27 C31 F3B 92(3) . . . . ?
C28 C27 C31 F1C -10.7(15) . . . . ?
C28 C27 C31 F2C -129.3(13) . . . . ?
C28 C27 C31 F3C 100.3(17) . . . . ?
C28 C29 C30 C25 1.5(4) . . . . ?
C28 C29 C32 F4A 10.3(5) . . . . ?
C28 C29 C32 F5A -109.4(4) . . . . ?
C28 C29 C32 F6A 131.8(4) . . . . ?
C28 C29 C32 F4B -16.3(8) . . . . ?
C28 C29 C32 F5B -148.9(9) . . . . ?
C28 C29 C32 F6B 104.0(7) . . . . ?
C28 C29 C32 F4C 35.6(7) . . . . ?
C28 C29 C32 F5C -84.9(7) . . . . ?
C28 C29 C32 F6C 159.2(7) . . . . ?
C30 C25 C26 C27 1.4(4) . . . . ?
C30 C25 B1 C33 -39.5(3) . . . . ?
C30 C25 B1 C41 82.2(3) . . . . ?
C30 C25 B1 C49 -155.9(2) . . . . ?
C30 C29 C32 F4A -173.8(4) . . . . ?
C30 C29 C32 F5A 66.4(5) . . . . ?
C30 C29 C32 F6A -52.4(5) . . . . ?
C30 C29 C32 F4B 159.5(7) . . . . ?
C30 C29 C32 F5B 26.9(9) . . . . ?
C30 C29 C32 F6B -80.2(7) . . . . ?
C30 C29 C32 F4C -148.6(7) . . . . ?
C30 C29 C32 F5C 91.0(7) . . . . ?
C30 C29 C32 F6C -25.0(7) . . . . ?
C31 C27 C28 C29 -175.8(3) . . . . ?
C32 C29 C30 C25 -174.3(3) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C33 C34 C35 C39 -175.2(3) . . . . ?
C34 C33 C38 C37 3.4(4) . . . . ?
C34 C33 B1 C25 -28.0(3) . . . . ?
C34 C33 B1 C41 -146.0(2) . . . . ?
C34 C33 B1 C49 93.0(3) . . . . ?
C34 C35 C36 C37 1.6(4) . . . . ?
C34 C35 C39 F7A -31.3(5) . . . . ?
C34 C35 C39 F8A 88.0(4) . . . . ?
C34 C35 C39 F9A -152.7(3) . . . . ?
C34 C35 C39 F7B -51.9(5) . . . . ?
C34 C35 C39 F8B 63.1(5) . . . . ?
C34 C35 C39 F9B -177.2(4) . . . . ?
C35 C36 C37 C38 -0.7(4) . . . . ?
C35 C36 C37 C40 -178.3(3) . . . . ?
C36 C35 C39 F7A 153.5(4) . . . . ?
C36 C35 C39 F8A -87.3(4) . . . . ?
C36 C35 C39 F9A 32.1(5) . . . . ?
C36 C35 C39 F7B 132.8(4) . . . . ?
C36 C35 C39 F8B -112.2(5) . . . . ?
C36 C35 C39 F9B 7.6(6) . . . . ?
C36 C37 C38 C33 -1.9(4) . . . . ?
C36 C37 C40 F10A -53.6(5) . . . . ?
C36 C37 C40 F11A -179.2(4) . . . . ?
C36 C37 C40 F12A 62.2(5) . . . . ?
C36 C37 C40 F10B -97.9(7) . . . . ?
C36 C37 C40 F11B 143.2(6) . . . . ?
C36 C37 C40 F12B 23.8(7) . . . . ?
C36 C37 C40 F10C -17.7(9) . . . . ?
C36 C37 C40 F11C -144.3(5) . . . . ?
C36 C37 C40 F12C 106.4(7) . . . . ?
C38 C33 C34 C35 -2.5(4) . . . . ?
C38 C33 B1 C25 154.8(2) . . . . ?
C38 C33 B1 C41 36.7(3) . . . . ?
C38 C33 B1 C49 -84.3(3) . . . . ?
C38 C37 C40 F10A 128.9(4) . . . . ?
C38 C37 C40 F11A 3.3(5) . . . . ?
C38 C37 C40 F12A -115.4(4) . . . . ?
C38 C37 C40 F10B 84.5(7) . . . . ?
C38 C37 C40 F11B -34.3(7) . . . . ?
C38 C37 C40 F12B -153.8(7) . . . . ?
C38 C37 C40 F10C 164.7(8) . . . . ?
C38 C37 C40 F11C 38.1(6) . . . . ?
C38 C37 C40 F12C -71.2(7) . . . . ?
C39 C35 C36 C37 176.8(3) . . . . ?
C40 C37 C38 C33 175.6(3) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
C41 C42 C43 C47 177.0(3) . . . . ?
C42 C41 C46 C45 -3.8(4) . . . . ?
C42 C41 B1 C25 -97.2(3) . . . . ?
C42 C41 B1 C33 23.0(3) . . . . ?
C42 C41 B1 C49 140.2(2) . . . . ?
C42 C43 C44 C45 -1.8(4) . . . . ?
C42 C43 C47 F13A -78.6(5) . . . . ?
C42 C43 C47 F14A 164.3(4) . . . . ?
C42 C43 C47 F15A 43.4(5) . . . . ?
C42 C43 C47 F13B -52.2(8) . . . . ?
C42 C43 C47 F14B -175.2(9) . . . . ?
C42 C43 C47 F15B 63.0(6) . . . . ?
C42 C43 C47 F13C -90.4(7) . . . . ?
C42 C43 C47 F14C 146.5(6) . . . . ?
C42 C43 C47 F15C 13.6(8) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C43 C44 C45 C48 -177.9(3) . . . . ?
C44 C43 C47 F13A 99.3(5) . . . . ?
C44 C43 C47 F14A -17.8(5) . . . . ?
C44 C43 C47 F15A -138.7(4) . . . . ?
C44 C43 C47 F13B 125.7(7) . . . . ?
C44 C43 C47 F14B 2.7(9) . . . . ?
C44 C43 C47 F15B -119.1(6) . . . . ?
C44 C43 C47 F13C 87.5(7) . . . . ?
C44 C43 C47 F14C -35.5(7) . . . . ?
C44 C43 C47 F15C -168.5(7) . . . . ?
C44 C45 C46 C41 1.4(4) . . . . ?
C44 C45 C48 F16A 105.2(6) . . . . ?
C44 C45 C48 F17A -14.4(5) . . . . ?
C44 C45 C48 F18A -135.1(4) . . . . ?
C44 C45 C48 F16B 96.0(16) . . . . ?
C44 C45 C48 F17B -31.1(9) . . . . ?
C44 C45 C48 F18B -157.1(7) . . . . ?
C44 C45 C48 F16C 124.9(12) . . . . ?
C44 C45 C48 F17C 5.2(9) . . . . ?
C44 C45 C48 F18C -115.8(6) . . . . ?
C46 C41 C42 C43 3.5(4) . . . . ?
C46 C41 B1 C25 79.2(3) . . . . ?
C46 C41 B1 C33 -160.5(2) . . . . ?
C46 C41 B1 C49 -43.4(3) . . . . ?
C46 C45 C48 F16A -74.2(6) . . . . ?
C46 C45 C48 F17A 166.2(4) . . . . ?
C46 C45 C48 F18A 45.5(5) . . . . ?
C46 C45 C48 F16B -83.4(16) . . . . ?
C46 C45 C48 F17B 149.4(8) . . . . ?
C46 C45 C48 F18B 23.5(8) . . . . ?
C46 C45 C48 F16C -54.5(12) . . . . ?
C46 C45 C48 F17C -174.2(8) . . . . ?
C46 C45 C48 F18C 64.8(7) . . . . ?
C47 C43 C44 C45 -179.6(3) . . . . ?
C48 C45 C46 C41 -179.2(3) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C49 C50 C51 C55A 171.5(4) . . . . ?
C49 C50 C51 C55B -165.8(6) . . . . ?
C50 C49 C54 C53 1.1(4) . . . . ?
C50 C49 B1 C25 -144.6(3) . . . . ?
C50 C49 B1 C33 96.0(3) . . . . ?
C50 C49 B1 C41 -25.5(3) . . . . ?
C50 C51 C52 C53 1.6(5) . . . . ?
C50 C51 C55A F19A 41.0(6) . . . . ?
C50 C51 C55A F20A -88.0(6) . . . . ?
C50 C51 C55A F21A 150.9(4) . . . . ?
C50 C51 C55B F19B -41.4(10) . . . . ?
C50 C51 C55B F20B -143.2(9) . . . . ?
C50 C51 C55B F21B 80.2(14) . . . . ?
C51 C52 C53 C54 -2.0(5) . . . . ?
C51 C52 C53 C56A 179.5(5) . . . . ?
C51 C52 C53 C56B 163.7(8) . . . . ?
C51 C52 C53 C56C -166.6(10) . . . . ?
C52 C51 C55A F19A -147.7(5) . . . . ?
C52 C51 C55A F20A 83.3(7) . . . . ?
C52 C51 C55A F21A -37.7(6) . . . . ?
C52 C51 C55B F19B 151.6(6) . . . . ?
C52 C51 C55B F20B 49.8(11) . . . . ?
C52 C51 C55B F21B -86.8(13) . . . . ?
C52 C53 C54 C49 0.6(5) . . . . ?
C52 C53 C56A F22A -36.4(9) . . . . ?
C52 C53 C56A F23A -151.7(6) . . . . ?
C52 C53 C56A F24A 82.6(7) . . . . ?
C52 C53 C56B F22B -41.6(16) . . . . ?
C52 C53 C56B F23B 177.6(12) . . . . ?
C52 C53 C56B F24B 69.1(11) . . . . ?
C52 C53 C56C F22C -24(2) . . . . ?
C52 C53 C56C F23C -133.6(10) . . . . ?
C52 C53 C56C F24C 111.7(14) . . . . ?
C54 C49 C50 C51 -1.6(4) . . . . ?
C54 C49 B1 C25 42.3(3) . . . . ?
C54 C49 B1 C33 -77.1(3) . . . . ?
C54 C49 B1 C41 161.3(2) . . . . ?
C54 C53 C56A F22A 145.1(6) . . . . ?
C54 C53 C56A F23A 29.8(10) . . . . ?
C54 C53 C56A F24A -95.9(7) . . . . ?
C54 C53 C56B F22B 124.5(11) . . . . ?
C54 C53 C56B F23B -16.3(17) . . . . ?
C54 C53 C56B F24B -124.8(9) . . . . ?
C54 C53 C56C F22C 171.7(11) . . . . ?
C54 C53 C56C F23C 62.4(16) . . . . ?
C54 C53 C56C F24C -52(2) . . . . ?
B1 C25 C26 C27 -179.4(2) . . . . ?
B1 C25 C30 C29 178.3(2) . . . . ?
B1 C33 C34 C35 -179.9(3) . . . . ?
B1 C33 C38 C37 -179.2(2) . . . . ?
B1 C41 C42 C43 -179.8(2) . . . . ?
B1 C41 C46 C45 179.4(3) . . . . ?
B1 C49 C50 C51 -175.1(3) . . . . ?
B1 C49 C54 C53 174.8(3) . . . . ?
C55A C51 C52 C53 -169.4(4) . . . . ?
C56A C53 C54 C49 179.1(5) . . . . ?
C55B C51 C52 C53 168.9(6) . . . . ?
C56B C53 C54 C49 -165.3(7) . . . . ?
C56C C53 C54 C49 163.3(11) . . . . ?
