#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:29:34 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/35/7133586.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_7133586
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, C84 H126 Bi2 Cl3'
_chemical_formula_sum            'C116 H138 B Bi2 Cl3 F24'
_chemical_formula_weight         2523.38
_chemical_name_systematic
'(Î1/4-chloro)-hexakis(3,5-di-t-butylphenyl)-difluoro-di-bismuth tetrakis(3,5-bis(trifluoromethyl)phenyl)borate'
_chemical_properties_physical    none
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                14974
_audit_block_doi                 10.5517/ccdc.csd.cc2h2zwg
_audit_creation_date             2023-03-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.812(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.1234(13)
_cell_length_b                   18.2693(7)
_cell_length_c                   19.4972(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3492
_cell_measurement_theta_min      2.1956
_cell_volume                     11505.5(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2022)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS Kappa K3-System'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Montel multilayer mirrors'
_diffrn_radiation_source         '1\mS Diamond'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            549469
_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         2.160
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       plate
_exptl_crystal_F_000             5088
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent:  DCM, hexane'
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         17558
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+43.6497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15018
_reflns_number_total             17558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03364g2.cif
_cod_data_source_block           14974sadabs
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133586--7133592.cif.
;
_cod_database_code               7133586
_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   0.856
_shelx_estimated_absorpt_t_min   0.458
_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. Restrained distances
 C57-F8B
 1.36 with sigma of 0.02
 C57-F9B
 1.27 with sigma of 0.02
 F9B-C57
 1.38 with sigma of 0.001
 F8B-C57
 1.38 with sigma of 0.001
 C57-F7B
 1.38 with sigma of 0.001
 F10C-C58
 1.38 with sigma of 0.001
 F10B-C58
 1.38 with sigma of 0.001
 F11C-C58
 1.38 with sigma of 0.001
 F11B-C58
 1.38 with sigma of 0.001
 F12C-C58
 1.38 with sigma of 0.001
 F12B-C58
 1.38 with sigma of 0.001
 C57-F7B \\sim C57-F8B \\sim C57-F9B
 with sigma of 0.02
 F7B-F8B \\sim F8B-F9B \\sim F9B-F7B
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(F7A) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F10A) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F11A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: F1A(0.6) F2A(0.6) F3A(0.6) F4A(0.5) F5A(0.5) F6A(0.5) F7A(0.7)
 F8A(0.7) F9A(0.7) F10A(0.5) F11A(0.5) F12A(0.5) C49A(0.6) F1B(0.4) F2B(0.4)
 F3B(0.4) F4B(0.25) F5B(0.25) F6B(0.25) F7B(0.3) F8B(0.3) F9B(0.3) F10B(0.25)
 F11B(0.25) F12B(0.25) C49B(0.4) F4C(0.25) F5C(0.25) F6C(0.25) F10C(0.25)
 F11C(0.25) F12C(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C16(H16), C18(H18), C20(H20), C30(H30), C32(H32),
 C34(H34), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54), C56(H56)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_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 0.76863(2) 0.38892(2) 0.56284(2) 0.01946(3) Uani 1 1 d . . . . .
Cl1 Cl 0.77982(2) 0.50909(4) 0.62600(4) 0.03306(15) Uani 1 1 d . . . . .
Cl2 Cl 0.750000 0.250000 0.500000 0.02444(16) Uani 1 2 d S . P . .
C1 C 0.72118(7) 0.43220(14) 0.46647(14) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.69218(8) 0.47644(14) 0.48115(14) 0.0235(5) Uani 1 1 d . . . . .
H2 H 0.693042 0.484728 0.529716 0.028 Uiso 1 1 calc R U . . .
C3 C 0.66134(8) 0.50909(14) 0.42335(15) 0.0234(5) Uani 1 1 d . . . . .
C4 C 0.66226(8) 0.49565(14) 0.35372(15) 0.0242(5) Uani 1 1 d . . . . .
H4 H 0.641709 0.517834 0.314144 0.029 Uiso 1 1 calc R U . . .
C5 C 0.69214(8) 0.45079(14) 0.33889(14) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.72200(8) 0.41797(14) 0.39700(15) 0.0233(5) Uani 1 1 d . . . . .
H6 H 0.742423 0.386656 0.389329 0.028 Uiso 1 1 calc R U . . .
C7 C 0.62941(9) 0.55823(16) 0.44101(15) 0.0282(5) Uani 1 1 d . . . . .
C8 C 0.60383(10) 0.51295(19) 0.47741(19) 0.0389(7) Uani 1 1 d . . . . .
H8A H 0.588382 0.475222 0.443761 0.058 Uiso 1 1 calc R U . . .
H8B H 0.584396 0.545056 0.490622 0.058 Uiso 1 1 calc R U . . .
H8C H 0.622363 0.489617 0.521128 0.058 Uiso 1 1 calc R U . . .
C9 C 0.65249(12) 0.61862(17) 0.49334(19) 0.0387(7) Uani 1 1 d . . . . .
H9A H 0.668998 0.596548 0.539414 0.058 Uiso 1 1 calc R U . . .
H9B H 0.632407 0.652785 0.501866 0.058 Uiso 1 1 calc R U . . .
H9C H 0.670787 0.645038 0.472131 0.058 Uiso 1 1 calc R U . . .
C10 C 0.59979(10) 0.59425(19) 0.37277(18) 0.0375(7) Uani 1 1 d . . . . .
H10A H 0.615776 0.622840 0.348509 0.056 Uiso 1 1 calc R U . . .
H10B H 0.580639 0.626623 0.386438 0.056 Uiso 1 1 calc R U . . .
H10C H 0.584056 0.556267 0.339797 0.056 Uiso 1 1 calc R U . . .
C11 C 0.69029(9) 0.43756(15) 0.25958(15) 0.0263(5) Uani 1 1 d . . . . .
C12 C 0.68675(10) 0.51031(16) 0.21916(16) 0.0310(6) Uani 1 1 d . . . . .
H12A H 0.710431 0.541468 0.244117 0.047 Uiso 1 1 calc R U . . .
H12B H 0.661033 0.534979 0.217969 0.047 Uiso 1 1 calc R U . . .
H12C H 0.686503 0.501073 0.169515 0.047 Uiso 1 1 calc R U . . .
C13 C 0.72882(12) 0.3977(2) 0.2553(2) 0.0440(8) Uani 1 1 d . . . . .
H13A H 0.726280 0.389246 0.204412 0.066 Uiso 1 1 calc R U . . .
H13B H 0.731489 0.350608 0.280509 0.066 Uiso 1 1 calc R U . . .
H13C H 0.753391 0.427617 0.278254 0.066 Uiso 1 1 calc R U . . .
C14 C 0.65182(13) 0.39101(19) 0.22222(19) 0.0429(8) Uani 1 1 d . . . . .
H14A H 0.627035 0.416373 0.224845 0.064 Uiso 1 1 calc R U . . .
H14B H 0.654276 0.343526 0.246633 0.064 Uiso 1 1 calc R U . . .
H14C H 0.649599 0.383439 0.171340 0.064 Uiso 1 1 calc R U . . .
C15 C 0.83339(7) 0.37218(14) 0.56909(14) 0.0210(5) Uani 1 1 d . . . . .
C16 C 0.85314(7) 0.42477(14) 0.53967(13) 0.0205(4) Uani 1 1 d . . . . .
H16 H 0.838541 0.466238 0.514735 0.025 Uiso 1 1 calc R U . . .
C17 C 0.89495(7) 0.41448(14) 0.54806(13) 0.0198(4) Uani 1 1 d . . . . .
C18 C 0.91476(7) 0.35268(14) 0.58625(13) 0.0213(5) Uani 1 1 d . . . . .
H18 H 0.943337 0.346017 0.592676 0.026 Uiso 1 1 calc R U . . .
C19 C 0.89492(8) 0.30053(15) 0.61528(14) 0.0224(5) Uani 1 1 d . . . . .
C20 C 0.85272(7) 0.31107(15) 0.60589(14) 0.0224(5) Uani 1 1 d . . . . .
H20 H 0.837859 0.276719 0.624558 0.027 Uiso 1 1 calc R U . . .
C21 C 0.91965(8) 0.46894(14) 0.51842(14) 0.0221(5) Uani 1 1 d . . . . .
C22 C 0.89164(10) 0.52328(18) 0.46569(18) 0.0362(7) Uani 1 1 d . . . . .
H22A H 0.871965 0.496614 0.425612 0.054 Uiso 1 1 calc R U . . .
H22B H 0.908516 0.555750 0.446577 0.054 Uiso 1 1 calc R U . . .
H22C H 0.876441 0.552438 0.490955 0.054 Uiso 1 1 calc R U . . .
C23 C 0.94549(9) 0.42814(17) 0.47915(17) 0.0317(6) Uani 1 1 d . . . . .
H23A H 0.965035 0.395335 0.513267 0.048 Uiso 1 1 calc R U . . .
H23B H 0.960826 0.463601 0.459933 0.048 Uiso 1 1 calc R U . . .
H23C H 0.927113 0.399437 0.439183 0.048 Uiso 1 1 calc R U . . .
C24 C 0.94916(10) 0.51122(18) 0.58181(16) 0.0336(6) Uani 1 1 d . . . . .
H24A H 0.933117 0.541303 0.604774 0.050 Uiso 1 1 calc R U . . .
H24B H 0.966975 0.542839 0.563978 0.050 Uiso 1 1 calc R U . . .
H24C H 0.966320 0.476623 0.617332 0.050 Uiso 1 1 calc R U . . .
C25 C 0.91711(8) 0.23373(16) 0.65758(16) 0.0287(6) Uani 1 1 d . . . . .
C26 C 0.96017(10) 0.2232(2) 0.6499(2) 0.0473(9) Uani 1 1 d . . . . .
H26A H 0.972938 0.178858 0.675827 0.071 Uiso 1 1 calc R U . . .
H26B H 0.977557 0.265661 0.670496 0.071 Uiso 1 1 calc R U . . .
H26C H 0.957477 0.218487 0.598529 0.071 Uiso 1 1 calc R U . . .
C27 C 0.89206(9) 0.16435(16) 0.62816(17) 0.0326(6) Uani 1 1 d . . . . .
H27A H 0.864375 0.168922 0.632651 0.049 Uiso 1 1 calc R U . . .
H27B H 0.906153 0.121834 0.655976 0.049 Uiso 1 1 calc R U . . .
H27C H 0.889638 0.157935 0.577055 0.049 Uiso 1 1 calc R U . . .
C28 C 0.92160(10) 0.24372(18) 0.73769(17) 0.0370(7) Uani 1 1 d . . . . .
H28A H 0.894277 0.252307 0.742591 0.056 Uiso 1 1 calc R U . . .
H28B H 0.939586 0.285752 0.757183 0.056 Uiso 1 1 calc R U . . .
H28C H 0.933807 0.199502 0.764596 0.056 Uiso 1 1 calc R U . . .
C29 C 0.74687(7) 0.34055(14) 0.64671(14) 0.0208(4) Uani 1 1 d . . . . .
C30 C 0.77131(7) 0.34641(14) 0.71810(14) 0.0232(5) Uani 1 1 d . . . . .
H30 H 0.797699 0.369214 0.730663 0.028 Uiso 1 1 calc R U . . .
C31 C 0.75654(8) 0.31813(14) 0.77179(13) 0.0216(5) Uani 1 1 d . . . . .
C32 C 0.71723(8) 0.28667(14) 0.74955(14) 0.0217(5) Uani 1 1 d . . . . .
H32 H 0.707035 0.266778 0.785533 0.026 Uiso 1 1 calc R U . . .
C33 C 0.69196(7) 0.28278(14) 0.67710(13) 0.0209(4) Uani 1 1 d . . . . .
C34 C 0.70763(7) 0.30993(14) 0.62441(13) 0.0206(4) Uani 1 1 d . . . . .
H34 H 0.691806 0.307509 0.574470 0.025 Uiso 1 1 calc R U . . .
C35 C 0.78223(8) 0.32587(16) 0.85204(14) 0.0269(5) Uani 1 1 d . . . . .
C36 C 0.82745(11) 0.3072(3) 0.8642(2) 0.0511(10) Uani 1 1 d . . . . .
H36A H 0.829424 0.257495 0.846702 0.077 Uiso 1 1 calc R U . . .
H36B H 0.842999 0.310032 0.916071 0.077 Uiso 1 1 calc R U . . .
H36C H 0.839043 0.342036 0.837714 0.077 Uiso 1 1 calc R U . . .
C37 C 0.76647(15) 0.2773(3) 0.9007(2) 0.0697(16) Uani 1 1 d . . . . .
H37A H 0.738188 0.291823 0.896827 0.105 Uiso 1 1 calc R U . . .
H37B H 0.784465 0.282696 0.950985 0.105 Uiso 1 1 calc R U . . .
H37C H 0.766584 0.226195 0.885606 0.105 Uiso 1 1 calc R U . . .
C38 C 0.77996(14) 0.4059(2) 0.87454(19) 0.0514(10) Uani 1 1 d . . . . .
H38A H 0.790231 0.437952 0.843807 0.077 Uiso 1 1 calc R U . . .
H38B H 0.797020 0.412266 0.925300 0.077 Uiso 1 1 calc R U . . .
H38C H 0.751173 0.418534 0.868872 0.077 Uiso 1 1 calc R U . . .
C39 C 0.64865(8) 0.24846(16) 0.65728(14) 0.0246(5) Uani 1 1 d . . . . .
C40 C 0.65387(10) 0.16595(17) 0.67324(17) 0.0341(6) Uani 1 1 d . . . . .
H40A H 0.667383 0.143262 0.641201 0.051 Uiso 1 1 calc R U . . .
H40B H 0.626621 0.143572 0.664851 0.051 Uiso 1 1 calc R U . . .
H40C H 0.670932 0.158442 0.723829 0.051 Uiso 1 1 calc R U . . .
C41 C 0.62467(9) 0.28385(18) 0.70291(17) 0.0323(6) Uani 1 1 d . . . . .
H41A H 0.639757 0.276272 0.754454 0.048 Uiso 1 1 calc R U . . .
H41B H 0.597172 0.261467 0.690829 0.048 Uiso 1 1 calc R U . . .
H41C H 0.621738 0.336443 0.692640 0.048 Uiso 1 1 calc R U . . .
C42 C 0.62388(9) 0.2595(2) 0.57740(16) 0.0365(7) Uani 1 1 d . . . . .
H42A H 0.621306 0.311942 0.566391 0.055 Uiso 1 1 calc R U . . .
H42B H 0.596247 0.238093 0.567258 0.055 Uiso 1 1 calc R U . . .
H42C H 0.638182 0.235462 0.547283 0.055 Uiso 1 1 calc R U . . .
C43 C 0.49978(7) 0.26596(14) 0.67996(14) 0.0218(5) Uani 1 1 d . . . . .
C44 C 0.51821(8) 0.33524(15) 0.68669(16) 0.0270(5) Uani 1 1 d . . . . .
H44 H 0.531781 0.354097 0.733796 0.032 Uiso 1 1 calc R U . . .
C45 C 0.51733(9) 0.37743(17) 0.62678(18) 0.0327(6) Uani 1 1 d . . . . .
C46 C 0.49855(9) 0.35210(18) 0.55715(17) 0.0329(6) Uani 1 1 d . . . . .
H46 H 0.497609 0.381268 0.516313 0.039 Uiso 1 1 calc R U . . .
C47 C 0.48120(9) 0.28309(17) 0.54873(15) 0.0287(6) Uani 1 1 d . . . . .
C48 C 0.48232(8) 0.24079(15) 0.60865(14) 0.0247(5) Uani 1 1 d . . . . .
H48 H 0.470804 0.192960 0.600953 0.030 Uiso 1 1 calc R U . . .
C50 C 0.45953(11) 0.25387(19) 0.47423(17) 0.0369(7) Uani 1 1 d . . . . .
C51 C 0.54160(7) 0.16445(14) 0.76866(13) 0.0190(4) Uani 1 1 d . . . . .
C52 C 0.54221(8) 0.09597(15) 0.73643(14) 0.0226(5) Uani 1 1 d . . . . .
H52 H 0.517700 0.078894 0.700935 0.027 Uiso 1 1 calc R U . . .
C53 C 0.57763(8) 0.05196(15) 0.75474(14) 0.0247(5) Uani 1 1 d . . . . .
C54 C 0.61400(8) 0.07512(16) 0.80529(15) 0.0271(5) Uani 1 1 d . . . . .
H54 H 0.637952 0.044932 0.818767 0.033 Uiso 1 1 calc R U . . .
C55 C 0.61455(8) 0.14369(16) 0.83579(15) 0.0266(5) Uani 1 1 d . . . . .
C56 C 0.57945(8) 0.18732(14) 0.81771(14) 0.0223(5) Uani 1 1 d . . . . .
H56 H 0.581134 0.234316 0.839326 0.027 Uiso 1 1 calc R U . . .
C57 C 0.65306(9) 0.16986(19) 0.89180(19) 0.0409(8) Uani 1 1 d D . . . .
C58 C 0.57489(9) -0.02364(17) 0.72439(15) 0.0366(7) Uani 1 1 d D . . . .
B1 B 0.500000 0.2155(2) 0.750000 0.0197(7) Uani 1 2 d S T P . .
F1A F 0.51665(19) 0.4966(3) 0.6796(3) 0.0908(16) Uani 0.6 1 d . U P A 1
F2A F 0.57243(14) 0.4570(2) 0.6830(3) 0.0611(10) Uani 0.6 1 d . U P A 1
F3A F 0.52837(17) 0.4931(2) 0.5815(2) 0.0656(11) Uani 0.6 1 d . U P A 1
F4A F 0.42325(16) 0.2228(5) 0.4687(2) 0.0501(14) Uani 0.5 1 d . . P B 1
F5A F 0.4522(3) 0.3078(3) 0.4227(2) 0.0572(18) Uani 0.5 1 d . . P B 1
F6A F 0.48252(18) 0.2050(4) 0.4540(3) 0.0474(12) Uani 0.5 1 d . . P B 1
F7A F 0.65227(10) 0.23622(18) 0.9100(3) 0.0747(15) Uani 0.7 1 d . U P C 1
F8A F 0.66685(9) 0.12236(18) 0.94514(13) 0.0342(7) Uani 0.7 1 d . U P C 1
F9A F 0.68582(7) 0.16905(15) 0.86153(14) 0.0334(6) Uani 0.7 1 d . U P C 1
F10A F 0.61016(13) -0.0570(3) 0.7319(3) 0.0452(10) Uani 0.5 1 d . U P D 1
F11A F 0.55563(19) -0.0715(2) 0.7601(3) 0.0417(11) Uani 0.5 1 d . U P D 1
F12A F 0.5527(2) -0.0304(3) 0.6575(2) 0.0242(9) Uani 0.5 1 d . U P D 1
C49A C 0.5340(2) 0.4571(4) 0.6422(4) 0.0339(14) Uani 0.6 1 d . . P A 1
F1B F 0.5681(3) 0.4521(5) 0.6028(5) 0.088(2) Uiso 0.4 1 d . . P A 2
F2B F 0.5120(2) 0.5024(4) 0.6049(4) 0.0684(19) Uiso 0.4 1 d . . P A 2
F3B F 0.5558(3) 0.4710(4) 0.7009(4) 0.0673(19) Uiso 0.4 1 d . . P A 2
F4B F 0.4397(4) 0.1868(7) 0.4726(7) 0.065(3) Uiso 0.25 1 d . . P B 2
F5B F 0.4305(4) 0.2952(7) 0.4331(7) 0.059(3) Uiso 0.25 1 d . . P B 2
F6B F 0.4837(4) 0.2388(8) 0.4361(7) 0.061(3) Uiso 0.25 1 d . . P B 2
F7B F 0.6420(3) 0.2036(5) 0.9463(4) 0.072(3) Uiso 0.3 1 d D . P C 2
F8B F 0.6801(3) 0.1239(7) 0.9408(6) 0.097(6) Uiso 0.3 1 d D . P C 2
F9B F 0.6751(4) 0.2298(5) 0.8815(7) 0.100(4) Uiso 0.3 1 d D . P C 2
F10B F 0.6076(2) -0.0676(4) 0.7620(5) 0.040(2) Uiso 0.25 1 d D . P D 2
F11B F 0.5445(2) -0.0618(4) 0.7422(5) 0.0288(19) Uiso 0.25 1 d D . P D 2
F12B F 0.5622(4) -0.0249(8) 0.64970(16) 0.054(4) Uiso 0.25 1 d D . P D 2
C49B C 0.5393(5) 0.4443(8) 0.6296(8) 0.039(4) Uiso 0.4 1 d . . P A 2
F4C F 0.4204(4) 0.2561(6) 0.4586(6) 0.042(3) Uiso 0.25 1 d . . P B 3
F5C F 0.4673(4) 0.2940(8) 0.4240(8) 0.055(4) Uiso 0.25 1 d . . P B 3
F6C F 0.4707(4) 0.1860(7) 0.4657(7) 0.050(3) Uiso 0.25 1 d . . P B 3
F10C F 0.60962(17) -0.0290(5) 0.7028(5) 0.0402(18) Uiso 0.25 1 d D . P D 3
F11C F 0.5837(3) -0.0761(4) 0.7780(4) 0.053(2) Uiso 0.25 1 d D . P D 3
F12C F 0.5431(2) -0.0348(7) 0.6604(3) 0.035(3) Uiso 0.25 1 d D . P D 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
-3.00 1.00 2.00 0.080
-1.00 0.00 -2.00 0.045
-1.00 0.00 0.00 0.099
0.00 1.00 0.00 0.025
0.00 -1.00 0.00 0.020
1.00 0.00 2.00 0.070
2.00 -1.00 -2.00 0.085
3.00 -1.00 0.00 0.090
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
Cl1 Bi1 Cl2 173.722(17) . . ?
C1 Bi1 Cl1 93.38(7) . . ?
C1 Bi1 Cl2 87.21(7) . . ?
C1 Bi1 C15 123.32(9) . . ?
C15 Bi1 Cl1 96.00(7) . . ?
C15 Bi1 Cl2 88.88(7) . . ?
C29 Bi1 Cl1 91.23(7) . . ?
C29 Bi1 Cl2 82.95(7) . . ?
C29 Bi1 C1 116.80(9) . . ?
C29 Bi1 C15 118.71(9) . . ?
Bi1 Cl2 Bi1 180.0 7_656 . ?
C2 C1 Bi1 114.50(19) . . ?
C2 C1 C6 123.7(2) . . ?
C6 C1 Bi1 121.76(18) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C7 118.1(2) . . ?
C4 C3 C2 117.5(2) . . ?
C4 C3 C7 124.3(2) . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.3(2) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C11 119.8(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C11 122.0(2) . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C3 C7 C9 108.7(2) . . ?
C3 C7 C10 111.9(2) . . ?
C8 C7 C3 109.9(2) . . ?
C8 C7 C9 109.1(3) . . ?
C8 C7 C10 108.6(3) . . ?
C10 C7 C9 108.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C5 110.5(2) . . ?
C12 C11 C14 108.8(3) . . ?
C13 C11 C5 111.8(2) . . ?
C13 C11 C12 108.2(2) . . ?
C13 C11 C14 109.2(3) . . ?
C14 C11 C5 108.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Bi1 119.42(18) . . ?
C20 C15 Bi1 116.55(17) . . ?
C20 C15 C16 123.9(2) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(2) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C18 118.1(2) . . ?
C16 C17 C21 122.3(2) . . ?
C18 C17 C21 119.6(2) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.6(2) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 C25 123.0(2) . . ?
C20 C19 C25 119.2(2) . . ?
C15 C20 C19 118.6(2) . . ?
C15 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C17 C21 C23 110.3(2) . . ?
C22 C21 C17 112.1(2) . . ?
C22 C21 C23 108.4(2) . . ?
C22 C21 C24 108.8(3) . . ?
C24 C21 C17 108.8(2) . . ?
C24 C21 C23 108.3(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 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 . . ?
C19 C25 C26 111.7(2) . . ?
C19 C25 C27 109.8(2) . . ?
C19 C25 C28 108.9(2) . . ?
C27 C25 C26 107.2(3) . . ?
C28 C25 C26 109.3(3) . . ?
C28 C25 C27 109.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Bi1 118.90(18) . . ?
C30 C29 C34 123.9(2) . . ?
C34 C29 Bi1 117.07(18) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.7(2) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C35 120.3(2) . . ?
C32 C31 C30 117.5(2) . . ?
C32 C31 C35 122.1(2) . . ?
C31 C32 H32 118.2 . . ?
C31 C32 C33 123.6(2) . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C39 120.3(2) . . ?
C34 C33 C32 117.9(2) . . ?
C34 C33 C39 121.8(2) . . ?
C29 C34 C33 118.3(2) . . ?
C29 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C31 C35 C38 108.3(2) . . ?
C36 C35 C31 110.8(3) . . ?
C36 C35 C38 108.1(3) . . ?
C37 C35 C31 112.5(2) . . ?
C37 C35 C36 108.5(3) . . ?
C37 C35 C38 108.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 C40 108.1(2) . . ?
C41 C39 C33 109.4(2) . . ?
C41 C39 C40 110.2(2) . . ?
C42 C39 C33 112.0(2) . . ?
C42 C39 C40 109.0(2) . . ?
C42 C39 C41 108.2(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 115.1(2) . . ?
C44 C43 B1 123.1(2) . . ?
C48 C43 B1 121.7(2) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.3(3) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C49A 116.6(4) . . ?
C44 C45 C49B 125.0(7) . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 C49A 121.9(4) . . ?
C46 C45 C49B 113.3(6) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 C45 117.9(3) . . ?
C47 C46 H46 121.0 . . ?
C46 C47 C48 120.9(3) . . ?
C46 C47 C50 119.9(3) . . ?
C48 C47 C50 119.2(3) . . ?
C43 C48 H48 118.7 . . ?
C47 C48 C43 122.6(3) . . ?
C47 C48 H48 118.7 . . ?
F4A C50 C47 112.6(3) . . ?
F4A C50 F5A 107.6(5) . . ?
F5A C50 C47 111.7(4) . . ?
F6A C50 C47 111.9(3) . . ?
F6A C50 F4A 108.1(5) . . ?
F6A C50 F5A 104.5(5) . . ?
F4B C50 C47 114.7(6) . . ?
F5B C50 C47 115.6(6) . . ?
F5B C50 F4B 103.3(8) . . ?
F5B C50 F6B 105.5(8) . . ?
F6B C50 C47 115.0(6) . . ?
F6B C50 F4B 101.1(8) . . ?
F4C C50 C47 111.9(6) . . ?
F4C C50 F5C 104.7(8) . . ?
F4C C50 F6C 108.8(8) . . ?
F5C C50 C47 111.5(7) . . ?
F5C C50 F6C 107.0(8) . . ?
F6C C50 C47 112.5(6) . . ?
C52 C51 B1 123.0(2) . . ?
C56 C51 C52 115.4(2) . . ?
C56 C51 B1 121.6(2) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.3(2) . . ?
C53 C52 H52 118.8 . . ?
C52 C53 C58 119.5(2) . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 C58 119.6(2) . . ?
C53 C54 H54 121.0 . . ?
C53 C54 C55 118.0(2) . . ?
C55 C54 H54 121.0 . . ?
C54 C55 C56 121.3(2) . . ?
C54 C55 C57 119.5(3) . . ?
C56 C55 C57 119.1(3) . . ?
C51 C56 H56 118.9 . . ?
C55 C56 C51 122.2(2) . . ?
C55 C56 H56 118.9 . . ?
F7A C57 C55 114.8(3) . . ?
F7A C57 F8A 116.3(4) . . ?
F7A C57 F9A 102.5(3) . . ?
F8A C57 C55 111.9(3) . . ?
F8A C57 F9A 101.1(3) . . ?
F9A C57 C55 108.5(3) . . ?
F7B C57 C55 108.1(5) . . ?
F8B C57 C55 123.2(7) . . ?
F8B C57 F7B 91.5(7) . . ?
F9B C57 C55 122.7(6) . . ?
F9B C57 F7B 93.2(7) . . ?
F9B C57 F8B 108.1(8) . . ?
F10A C58 C53 116.5(3) . . ?
F10A C58 F11A 102.4(4) . . ?
F11A C58 C53 111.0(3) . . ?
F12A C58 C53 115.6(3) . . ?
F12A C58 F10A 106.6(4) . . ?
F12A C58 F11A 103.1(4) . . ?
F10B C58 C53 113.0(4) . . ?
F10B C58 F11B 96.7(6) . . ?
F10B C58 F12B 118.5(7) . . ?
F11B C58 C53 108.8(4) . . ?
F12B C58 C53 113.0(7) . . ?
F12B C58 F11B 104.6(7) . . ?
F10C C58 C53 103.6(4) . . ?
F11C C58 C53 111.9(5) . . ?
F11C C58 F10C 100.5(6) . . ?
F11C C58 F12C 119.9(7) . . ?
F12C C58 C53 115.1(6) . . ?
F12C C58 F10C 102.6(6) . . ?
C43 B1 C43 111.9(3) 2_656 . ?
C51 B1 C43 111.27(12) 2_656 . ?
C51 B1 C43 105.96(12) 2_656 2_656 ?
C51 B1 C43 111.27(12) . 2_656 ?
C51 B1 C43 105.96(12) . . ?
C51 B1 C51 110.6(3) . 2_656 ?
F1A C49A C45 115.1(6) . . ?
F1A C49A F3A 105.5(7) . . ?
F2A C49A C45 110.6(5) . . ?
F2A C49A F1A 102.2(7) . . ?
F2A C49A F3A 112.3(7) . . ?
F3A C49A C45 110.9(6) . . ?
F1B C49B C45 123.4(11) . . ?
F1B C49B F2B 107.3(12) . . ?
F1B C49B F3B 104.5(12) . . ?
F2B C49B C45 110.9(11) . . ?
F2B C49B F3B 95.1(9) . . ?
F3B C49B C45 111.8(11) . . ?
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 2.4857(7) . ?
Bi1 Cl2 2.80068(13) . ?
Bi1 C1 2.194(2) . ?
Bi1 C15 2.195(2) . ?
Bi1 C29 2.188(2) . ?
C1 C2 1.377(4) . ?
C1 C6 1.388(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(4) . ?
C3 C4 1.390(4) . ?
C3 C7 1.534(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(4) . ?
C5 C6 1.392(4) . ?
C5 C11 1.546(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.533(4) . ?
C7 C9 1.536(5) . ?
C7 C10 1.536(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.530(4) . ?
C11 C13 1.529(4) . ?
C11 C14 1.537(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.398(3) . ?
C15 C20 1.375(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(3) . ?
C17 C18 1.400(4) . ?
C17 C21 1.532(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 C20 1.405(3) . ?
C19 C25 1.530(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.524(4) . ?
C21 C23 1.534(4) . ?
C21 C24 1.528(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 1.536(4) . ?
C25 C27 1.533(4) . ?
C25 C28 1.530(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.377(4) . ?
C29 C34 1.385(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(4) . ?
C31 C32 1.394(3) . ?
C31 C35 1.534(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(3) . ?
C33 C34 1.393(3) . ?
C33 C39 1.536(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.522(4) . ?
C35 C37 1.518(5) . ?
C35 C38 1.536(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.538(4) . ?
C39 C41 1.533(4) . ?
C39 C42 1.527(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.401(4) . ?
C43 C48 1.402(4) . ?
C43 B1 1.646(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(4) . ?
C45 C46 1.381(5) . ?
C45 C49A 1.557(8) . ?
C45 C49B 1.425(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(4) . ?
C47 C48 1.391(4) . ?
C47 C50 1.500(4) . ?
C48 H48 0.9500 . ?
C50 F4A 1.334(6) . ?
C50 F5A 1.372(6) . ?
C50 F6A 1.330(5) . ?
C50 F4B 1.395(13) . ?
C50 F5B 1.297(12) . ?
C50 F6B 1.306(13) . ?
C50 F4C 1.270(12) . ?
C50 F5C 1.318(15) . ?
C50 F6C 1.323(13) . ?
C51 C52 1.403(4) . ?
C51 C56 1.400(3) . ?
C51 B1 1.638(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.399(3) . ?
C53 C54 1.379(4) . ?
C53 C58 1.494(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(4) . ?
C55 C56 1.386(4) . ?
C55 C57 1.491(4) . ?
C56 H56 0.9500 . ?
C57 F7A 1.266(4) . ?
C57 F8A 1.319(4) . ?
C57 F9A 1.423(4) . ?
C57 F7B 1.3825(10) . ?
C57 F8B 1.3790(10) . ?
C57 F9B 1.3786(10) . ?
C58 F10A 1.315(5) . ?
C58 F11A 1.405(6) . ?
C58 F12A 1.284(5) . ?
C58 F10B 1.3789(10) . ?
C58 F11B 1.3821(10) . ?
C58 F12B 1.3791(10) . ?
C58 F10C 1.3824(10) . ?
C58 F11C 1.3778(10) . ?
C58 F12C 1.3795(10) . ?
F1A C49A 1.297(11) . ?
F2A C49A 1.296(9) . ?
F3A C49A 1.313(8) . ?
F1B C49B 1.261(16) . ?
F2B C49B 1.391(16) . ?
F3B C49B 1.409(16) . ?
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 177.71(19) . . . . ?
Bi1 C1 C6 C5 -176.44(19) . . . . ?
Bi1 C15 C16 C17 176.53(18) . . . . ?
Bi1 C15 C20 C19 -176.01(19) . . . . ?
Bi1 C29 C30 C31 177.35(19) . . . . ?
Bi1 C29 C34 C33 -176.12(18) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C2 C3 C7 -179.9(2) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C7 C8 -63.5(3) . . . . ?
C2 C3 C7 C9 55.8(3) . . . . ?
C2 C3 C7 C10 175.8(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C3 C4 C5 C11 178.8(2) . . . . ?
C4 C3 C7 C8 117.7(3) . . . . ?
C4 C3 C7 C9 -123.1(3) . . . . ?
C4 C3 C7 C10 -3.0(4) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C4 C5 C11 C12 50.6(3) . . . . ?
C4 C5 C11 C13 171.1(3) . . . . ?
C4 C5 C11 C14 -68.6(3) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C6 C5 C11 C12 -131.2(3) . . . . ?
C6 C5 C11 C13 -10.7(4) . . . . ?
C6 C5 C11 C14 109.7(3) . . . . ?
C7 C3 C4 C5 179.4(3) . . . . ?
C11 C5 C6 C1 -179.3(2) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C15 C16 C17 C21 -179.6(2) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C16 C17 C21 C22 -13.2(4) . . . . ?
C16 C17 C21 C23 -134.1(3) . . . . ?
C16 C17 C21 C24 107.2(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C17 C18 C19 C25 -179.3(3) . . . . ?
C18 C17 C21 C22 168.1(3) . . . . ?
C18 C17 C21 C23 47.2(3) . . . . ?
C18 C17 C21 C24 -71.5(3) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
C18 C19 C25 C26 -12.0(4) . . . . ?
C18 C19 C25 C27 -130.8(3) . . . . ?
C18 C19 C25 C28 108.8(3) . . . . ?
C20 C15 C16 C17 0.1(4) . . . . ?
C20 C19 C25 C26 169.1(3) . . . . ?
C20 C19 C25 C27 50.3(4) . . . . ?
C20 C19 C25 C28 -70.1(3) . . . . ?
C21 C17 C18 C19 179.8(2) . . . . ?
C25 C19 C20 C15 178.6(3) . . . . ?
C29 C30 C31 C32 -1.2(4) . . . . ?
C29 C30 C31 C35 -178.0(2) . . . . ?
C30 C29 C34 C33 -0.6(4) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C30 C31 C35 C36 -44.9(4) . . . . ?
C30 C31 C35 C37 -166.6(3) . . . . ?
C30 C31 C35 C38 73.5(3) . . . . ?
C31 C32 C33 C34 2.0(4) . . . . ?
C31 C32 C33 C39 -178.8(2) . . . . ?
C32 C31 C35 C36 138.4(3) . . . . ?
C32 C31 C35 C37 16.8(4) . . . . ?
C32 C31 C35 C38 -103.1(3) . . . . ?
C32 C33 C34 C29 -1.3(4) . . . . ?
C32 C33 C39 C40 -68.2(3) . . . . ?
C32 C33 C39 C41 51.7(3) . . . . ?
C32 C33 C39 C42 171.7(3) . . . . ?
C34 C29 C30 C31 1.9(4) . . . . ?
C34 C33 C39 C40 110.9(3) . . . . ?
C34 C33 C39 C41 -129.2(3) . . . . ?
C34 C33 C39 C42 -9.2(4) . . . . ?
C35 C31 C32 C33 176.0(2) . . . . ?
C39 C33 C34 C29 179.5(2) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C43 C44 C45 C49A 172.4(4) . . . . ?
C43 C44 C45 C49B -172.6(7) . . . . ?
C44 C43 C48 C47 -3.6(4) . . . . ?
C44 C43 B1 C43 30.52(19) . . . 2_656 ?
C44 C43 B1 C51 -90.9(3) . . . . ?
C44 C43 B1 C51 148.8(2) . . . 2_656 ?
C44 C45 C46 C47 -1.0(4) . . . . ?
C44 C45 C49A F1A -55.1(7) . . . . ?
C44 C45 C49A F2A 60.1(8) . . . . ?
C44 C45 C49A F3A -174.7(5) . . . . ?
C44 C45 C49B F1B 114.6(13) . . . . ?
C44 C45 C49B F2B -116.2(9) . . . . ?
C44 C45 C49B F3B -11.5(13) . . . . ?
C45 C46 C47 C48 0.6(4) . . . . ?
C45 C46 C47 C50 178.5(3) . . . . ?
C46 C45 C49A F1A 118.2(6) . . . . ?
C46 C45 C49A F2A -126.6(6) . . . . ?
C46 C45 C49A F3A -1.4(9) . . . . ?
C46 C45 C49B F1B -57.7(16) . . . . ?
C46 C45 C49B F2B 71.6(10) . . . . ?
C46 C45 C49B F3B 176.3(7) . . . . ?
C46 C47 C48 C43 1.8(4) . . . . ?
C46 C47 C50 F4A -134.2(5) . . . . ?
C46 C47 C50 F5A -13.0(6) . . . . ?
C46 C47 C50 F6A 103.8(5) . . . . ?
C46 C47 C50 F4B -173.9(7) . . . . ?
C46 C47 C50 F5B -53.9(8) . . . . ?
C46 C47 C50 F6B 69.4(8) . . . . ?
C46 C47 C50 F4C -103.7(6) . . . . ?
C46 C47 C50 F5C 13.1(7) . . . . ?
C46 C47 C50 F6C 133.4(6) . . . . ?
C48 C43 C44 C45 3.2(4) . . . . ?
C48 C43 B1 C43 -152.1(2) . . . 2_656 ?
C48 C43 B1 C51 -33.8(3) . . . 2_656 ?
C48 C43 B1 C51 86.5(2) . . . . ?
C48 C47 C50 F4A 43.7(5) . . . . ?
C48 C47 C50 F5A 164.9(5) . . . . ?
C48 C47 C50 F6A -78.3(5) . . . . ?
C48 C47 C50 F4B 4.0(8) . . . . ?
C48 C47 C50 F5B 124.1(8) . . . . ?
C48 C47 C50 F6B -112.6(8) . . . . ?
C48 C47 C50 F4C 74.2(6) . . . . ?
C48 C47 C50 F5C -168.9(7) . . . . ?
C48 C47 C50 F6C -48.6(7) . . . . ?
C50 C47 C48 C43 -176.1(3) . . . . ?
C51 C52 C53 C54 -0.9(4) . . . . ?
C51 C52 C53 C58 173.4(2) . . . . ?
C52 C51 C56 C55 -3.0(4) . . . . ?
C52 C51 B1 C43 -88.2(3) . . . . ?
C52 C51 B1 C43 150.0(2) . . . 2_656 ?
C52 C51 B1 C51 32.49(18) . . . 2_656 ?
C52 C53 C54 C55 -1.5(4) . . . . ?
C52 C53 C58 F10A 167.3(4) . . . . ?
C52 C53 C58 F11A -76.0(4) . . . . ?
C52 C53 C58 F12A 40.9(5) . . . . ?
C52 C53 C58 F10B -162.2(5) . . . . ?
C52 C53 C58 F11B -56.0(5) . . . . ?
C52 C53 C58 F12B 59.7(7) . . . . ?
C52 C53 C58 F10C 135.3(5) . . . . ?
C52 C53 C58 F11C -117.2(6) . . . . ?
C52 C53 C58 F12C 24.2(6) . . . . ?
C53 C54 C55 C56 1.6(4) . . . . ?
C53 C54 C55 C57 178.7(3) . . . . ?
C54 C53 C58 F10A -18.4(5) . . . . ?
C54 C53 C58 F11A 98.3(4) . . . . ?
C54 C53 C58 F12A -144.8(4) . . . . ?
C54 C53 C58 F10B 12.1(6) . . . . ?
C54 C53 C58 F11B 118.3(5) . . . . ?
C54 C53 C58 F12B -126.0(6) . . . . ?
C54 C53 C58 F10C -50.3(5) . . . . ?
C54 C53 C58 F11C 57.1(6) . . . . ?
C54 C53 C58 F12C -161.5(6) . . . . ?
C54 C55 C56 C51 0.8(4) . . . . ?
C54 C55 C57 F7A 171.8(4) . . . . ?
C54 C55 C57 F8A -52.9(4) . . . . ?
C54 C55 C57 F9A 57.8(4) . . . . ?
C54 C55 C57 F7B -137.6(5) . . . . ?
C54 C55 C57 F8B -33.3(8) . . . . ?
C54 C55 C57 F9B 116.1(7) . . . . ?
C56 C51 C52 C53 3.1(4) . . . . ?
C56 C51 B1 C43 -31.0(3) . . . 2_656 ?
C56 C51 B1 C43 90.8(2) . . . . ?
C56 C51 B1 C51 -148.4(2) . . . 2_656 ?
C56 C55 C57 F7A -11.1(5) . . . . ?
C56 C55 C57 F8A 124.3(3) . . . . ?
C56 C55 C57 F9A -125.1(3) . . . . ?
C56 C55 C57 F7B 39.5(6) . . . . ?
C56 C55 C57 F8B 143.9(8) . . . . ?
C56 C55 C57 F9B -66.7(8) . . . . ?
C57 C55 C56 C51 -176.3(3) . . . . ?
C58 C53 C54 C55 -175.8(3) . . . . ?
B1 C43 C44 C45 -179.3(2) . . . . ?
B1 C43 C48 C47 178.9(2) . . . . ?
B1 C51 C52 C53 -177.8(2) . . . . ?
B1 C51 C56 C55 177.8(2) . . . . ?
C49A C45 C46 C47 -174.0(5) . . . . ?
C49B C45 C46 C47 171.6(6) . . . . ?
