#------------------------------------------------------------------------------
#$Date: 2023-07-04 04:12:21 +0300 (Tue, 04 Jul 2023) $
#$Revision: 284768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131822.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_7131822
loop_
_publ_author_name
'Weinert, Hanns M.'
'Schulte, Yannick'
'Gehlhaar, Alexander'
'Wölper, Christoph'
'Haberhauer, Gebhard'
'Schulz, Stephan'
_publ_section_title
;
 Metal-coordinated distibene and dibismuthene dications - isoelectronic
 analogues of butadiene dications.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7755
_journal_page_last               7758
_journal_paper_doi               10.1039/d3cc01844j
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C134 H118 B2 Bi2 F48 Ga2 N4'
_chemical_formula_weight         3275.34
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-01-19 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.714(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.615(2)
_cell_length_b                   19.075(3)
_cell_length_c                   26.067(4)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.38
_cell_volume                     6766.7(18)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            164613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.238
_diffrn_reflns_theta_min         2.384
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'purpleish red'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         15092
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+6.7515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8798
_reflns_number_total             15092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01844j2.cif
_cod_data_source_block           mw_154_3bm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        6766.3(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131822
_shelx_shelxl_version_number     2017/1
_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   0.674
_shelx_estimated_absorpt_t_max   0.801
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 0.44603(11) 0.55857(2) 0.51743(4) 0.0525(3) Uani 0.912(4) 1 d . . P A 1
Bi1' Bi 0.4853(8) 0.5572(2) 0.5320(3) 0.0525(3) Uani 0.088(4) 1 d . . P A 2
Ga1 Ga 0.55869(4) 0.63712(2) 0.45890(2) 0.03579(14) Uani 1 1 d . . . . .
N1 N 0.5625(3) 0.73464(17) 0.46728(13) 0.0280(8) Uani 1 1 d . . . . .
N2 N 0.6491(2) 0.62781(17) 0.40679(12) 0.0251(8) Uani 1 1 d . . . . .
C1 C 0.6170(3) 0.7776(2) 0.43935(16) 0.0267(10) Uani 1 1 d . . . . .
C2 C 0.6754(3) 0.7521(2) 0.40005(15) 0.0280(10) Uani 1 1 d . . . . .
H2 H 0.708559 0.786841 0.381023 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6917(3) 0.6836(2) 0.38498(15) 0.0266(10) Uani 1 1 d . . . . .
C4 C 0.6186(3) 0.8544(2) 0.45086(18) 0.0362(11) Uani 1 1 d . . . . .
H4A H 0.651381 0.879407 0.423316 0.054 Uiso 1 1 calc R U . . .
H4B H 0.654413 0.862593 0.483491 0.054 Uiso 1 1 calc R U . . .
H4C H 0.551099 0.871673 0.453314 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7612(4) 0.6706(3) 0.34230(17) 0.0401(12) Uani 1 1 d . . . . .
H5A H 0.727639 0.643551 0.315033 0.060 Uiso 1 1 calc R U . . .
H5B H 0.818243 0.644119 0.355585 0.060 Uiso 1 1 calc R U . . .
H5C H 0.783178 0.715486 0.328453 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5020(4) 0.7596(2) 0.50822(18) 0.0352(12) Uani 1 1 d . . . . .
C7 C 0.3997(4) 0.7641(2) 0.4981(2) 0.0428(13) Uani 1 1 d . . . . .
C8 C 0.3424(4) 0.7838(3) 0.5386(3) 0.0602(16) Uani 1 1 d . . . . .
H8 H 0.273342 0.788006 0.533305 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3830(5) 0.7973(3) 0.5861(2) 0.0664(18) Uani 1 1 d . . . . .
H9 H 0.341963 0.811034 0.613135 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4823(4) 0.7912(3) 0.5952(2) 0.0559(15) Uani 1 1 d . . . . .
H10 H 0.508880 0.800353 0.628599 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5453(4) 0.7717(2) 0.55617(18) 0.0405(12) Uani 1 1 d . . . . .
C12 C 0.3536(4) 0.7479(3) 0.4460(2) 0.0524(14) Uani 1 1 d . . . . .
H12 H 0.399973 0.716105 0.428120 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2555(5) 0.7088(4) 0.4490(3) 0.106(3) Uani 1 1 d . . . . .
H13A H 0.237353 0.689467 0.415222 0.160 Uiso 1 1 calc R U . . .
H13B H 0.204400 0.741428 0.459735 0.160 Uiso 1 1 calc R U . . .
H13C H 0.262037 0.670626 0.474029 0.160 Uiso 1 1 calc R U . . .
C14 C 0.3422(7) 0.8119(4) 0.4139(3) 0.103(3) Uani 1 1 d . . . . .
H14A H 0.406860 0.832979 0.408864 0.155 Uiso 1 1 calc R U . . .
H14B H 0.300032 0.845588 0.431147 0.155 Uiso 1 1 calc R U . . .
H14C H 0.312220 0.799362 0.380500 0.155 Uiso 1 1 calc R U . . .
C15 C 0.6537(4) 0.7616(3) 0.56725(18) 0.0454(13) Uani 1 1 d . . . . .
H15 H 0.686546 0.759151 0.533488 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6734(6) 0.6920(3) 0.5949(3) 0.084(2) Uani 1 1 d . . . . .
H16A H 0.646469 0.653404 0.574009 0.126 Uiso 1 1 calc R U . . .
H16B H 0.641856 0.692528 0.628194 0.126 Uiso 1 1 calc R U . . .
H16C H 0.744361 0.685510 0.600144 0.126 Uiso 1 1 calc R U . . .
C17 C 0.7017(4) 0.8216(3) 0.5978(2) 0.0635(16) Uani 1 1 d . . . . .
H17A H 0.772874 0.813970 0.600670 0.095 Uiso 1 1 calc R U . . .
H17B H 0.674664 0.823267 0.632213 0.095 Uiso 1 1 calc R U . . .
H17C H 0.688435 0.866134 0.580146 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6772(3) 0.5570(2) 0.39445(15) 0.0254(10) Uani 1 1 d . . . . .
C19 C 0.6184(3) 0.5182(2) 0.35989(17) 0.0356(11) Uani 1 1 d . . . . .
C20 C 0.6428(4) 0.4485(3) 0.35242(19) 0.0449(13) Uani 1 1 d . . . . .
H20 H 0.604057 0.420713 0.329307 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7225(4) 0.4187(3) 0.3780(2) 0.0453(14) Uani 1 1 d . . . . .
H21 H 0.737548 0.370665 0.372871 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7799(4) 0.4581(2) 0.41064(18) 0.0387(13) Uani 1 1 d . . . . .
H22 H 0.835018 0.436875 0.427565 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7601(3) 0.5284(2) 0.41988(16) 0.0333(11) Uani 1 1 d . . . . .
C24 C 0.5324(4) 0.5502(3) 0.3299(2) 0.0495(14) Uani 1 1 d . . . . .
H24 H 0.524434 0.599456 0.342232 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5546(5) 0.5532(3) 0.2732(2) 0.0700(18) Uani 1 1 d . . . . .
H25A H 0.560909 0.505443 0.259872 0.105 Uiso 1 1 calc R U . . .
H25B H 0.616146 0.578712 0.268672 0.105 Uiso 1 1 calc R U . . .
H25C H 0.500931 0.577367 0.254612 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4361(4) 0.5117(4) 0.3388(3) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.382663 0.534682 0.319182 0.130 Uiso 1 1 calc R U . . .
H26B H 0.421822 0.512773 0.375420 0.130 Uiso 1 1 calc R U . . .
H26C H 0.441924 0.462920 0.327482 0.130 Uiso 1 1 calc R U . . .
C27 C 0.8238(4) 0.5717(3) 0.45749(18) 0.0446(13) Uani 1 1 d . . . . .
H27 H 0.802755 0.621752 0.454349 0.054 Uiso 1 1 calc R U . . .
C28 C 0.9316(4) 0.5679(3) 0.4459(2) 0.0614(16) Uani 1 1 d . . . . .
H28A H 0.954766 0.519545 0.450287 0.092 Uiso 1 1 calc R U . . .
H28B H 0.968788 0.598717 0.469455 0.092 Uiso 1 1 calc R U . . .
H28C H 0.941263 0.582919 0.410467 0.092 Uiso 1 1 calc R U . . .
C29 C 0.8072(5) 0.5481(4) 0.5127(2) 0.081(2) Uani 1 1 d . . . . .
H29A H 0.737824 0.554273 0.520616 0.122 Uiso 1 1 calc R U . . .
H29B H 0.848029 0.576410 0.536360 0.122 Uiso 1 1 calc R U . . .
H29C H 0.825135 0.498583 0.516435 0.122 Uiso 1 1 calc R U . . .
F11_1 F 0.2832(11) 0.6810(6) 0.3005(3) 0.102(5) Uani 0.562(18) 1 d D . P B 3
F12_1 F 0.3045(12) 0.7766(5) 0.2607(6) 0.080(4) Uani 0.562(18) 1 d D . P B 3
F13_1 F 0.3974(7) 0.6897(6) 0.2476(8) 0.117(6) Uani 0.562(18) 1 d D . P B 3
C17_1 C 0.3056(11) 0.7074(7) 0.2558(6) 0.063(5) Uani 0.562(18) 1 d D . P B 3
F11'_1 F 0.2404(7) 0.7357(11) 0.2963(4) 0.094(7) Uani 0.438(18) 1 d D . P B 5
F12'_1 F 0.3364(14) 0.7782(7) 0.2421(9) 0.074(5) Uani 0.438(18) 1 d D . P B 5
F13'_1 F 0.3642(12) 0.6773(6) 0.2738(5) 0.067(5) Uani 0.438(18) 1 d D . P B 5
C17'_1 C 0.2940(12) 0.7196(8) 0.2568(6) 0.040(5) Uani 0.438(18) 1 d D . P B 5
F14_1 F -0.0299(2) 0.71607(14) 0.09753(11) 0.0489(7) Uani 1 1 d . . . . .
F15_1 F 0.1002(2) 0.76518(17) 0.07091(11) 0.0688(10) Uani 1 1 d . . . . .
F16_1 F 0.0304(3) 0.80513(14) 0.13612(12) 0.0658(9) Uani 1 1 d . . . . .
F21_1 F 0.2572(2) 0.5124(2) -0.04629(12) 0.0810(12) Uani 1 1 d . . . . .
F22_1 F 0.1233(3) 0.4787(2) -0.07939(12) 0.0972(14) Uani 1 1 d . . . . .
F23_1 F 0.1296(3) 0.57239(16) -0.03670(12) 0.0754(11) Uani 1 1 d . . . . .
F24_1 F 0.1149(2) 0.25098(14) 0.01477(11) 0.0593(8) Uani 1 1 d . . . . .
F25_1 F -0.0287(3) 0.28381(17) 0.03080(16) 0.0831(12) Uani 1 1 d . . . . .
F26_1 F 0.0714(3) 0.25346(15) 0.09174(11) 0.0651(10) Uani 1 1 d . . . . .
F31_1 F 0.1281(2) 0.52782(16) 0.36447(10) 0.0599(9) Uani 1 1 d . . . . .
F32_1 F 0.1819(3) 0.4246(2) 0.35609(11) 0.0937(14) Uani 1 1 d . . . . .
F33_1 F 0.0384(2) 0.44148(15) 0.38252(9) 0.0586(8) Uani 1 1 d . . . . .
F34_1 F -0.2154(2) 0.50358(17) 0.20988(17) 0.0857(12) Uani 1 1 d . . . . .
F35_1 F -0.2214(2) 0.4102(2) 0.25451(12) 0.0738(10) Uani 1 1 d . . . . .
F36_1 F -0.1868(2) 0.40561(17) 0.17600(11) 0.0555(8) Uani 1 1 d . . . . .
F41_1 F 0.5631(3) 0.56242(19) 0.15075(14) 0.0811(11) Uani 1 1 d . . . . .
F42_1 F 0.5309(2) 0.5082(2) 0.08126(11) 0.0842(13) Uani 1 1 d . . . . .
F43_1 F 0.6300(2) 0.4652(2) 0.13695(13) 0.0762(11) Uani 1 1 d . . . . .
F44_1 F 0.3324(3) 0.28212(19) 0.25706(18) 0.0995(14) Uani 1 1 d . . . . .
F45_1 F 0.4514(3) 0.25565(17) 0.21097(14) 0.0846(12) Uani 1 1 d . . . . .
F46_1 F 0.4761(3) 0.31812(16) 0.27696(12) 0.0641(9) Uani 1 1 d . . . . .
C11_1 C 0.1811(3) 0.5817(2) 0.16405(15) 0.0231(10) Uani 1 1 d . . . . .
C12_1 C 0.2399(3) 0.6130(2) 0.20218(17) 0.0291(10) Uani 1 1 d . . . . .
H12_1 H 0.283971 0.584360 0.221780 0.035 Uiso 1 1 calc R U . . .
C13_1 C 0.2369(3) 0.6841(2) 0.21287(18) 0.0337(11) Uani 1 1 d . . . . .
C14_1 C 0.1744(3) 0.7278(2) 0.18442(17) 0.0328(11) Uani 1 1 d . . . . .
H14_1 H 0.171772 0.776663 0.191330 0.039 Uiso 1 1 calc R U . . .
C15_1 C 0.1170(3) 0.6987(2) 0.14630(16) 0.0261(10) Uani 1 1 d . . . . .
C16_1 C 0.1187(3) 0.6268(2) 0.13665(16) 0.0257(10) Uani 1 1 d . . . . .
H16_1 H 0.075986 0.608115 0.110604 0.031 Uiso 1 1 calc R U . . .
C18_1 C 0.0542(4) 0.7454(2) 0.11313(18) 0.0393(12) Uani 1 1 d . . . . .
C21_1 C 0.1473(3) 0.4640(2) 0.10363(15) 0.0229(9) Uani 1 1 d . . . . .
C22_1 C 0.1621(3) 0.4989(2) 0.05758(15) 0.0242(10) Uani 1 1 d . . . . .
H22_1 H 0.185535 0.545831 0.058615 0.029 Uiso 1 1 calc R U . . .
C23_1 C 0.1437(3) 0.4674(2) 0.01013(16) 0.0301(11) Uani 1 1 d . . . . .
C24_1 C 0.1106(3) 0.3991(2) 0.00645(16) 0.0311(11) Uani 1 1 d . . . . .
H24_1 H 0.097340 0.377911 -0.026015 0.037 Uiso 1 1 calc R U . . .
C25_1 C 0.0972(3) 0.3624(2) 0.05163(16) 0.0284(10) Uani 1 1 d . . . . .
C26_1 C 0.1140(3) 0.3942(2) 0.09913(15) 0.0242(10) Uani 1 1 d . . . . .
H26_1 H 0.102698 0.368153 0.129437 0.029 Uiso 1 1 calc R U . . .
C27_1 C 0.1632(4) 0.5083(3) -0.03753(18) 0.0442(13) Uani 1 1 d . . . . .
C28_1 C 0.0632(4) 0.2888(3) 0.04787(19) 0.0419(13) Uani 1 1 d . . . . .
C31_1 C 0.1009(3) 0.47463(19) 0.20428(15) 0.0207(9) Uani 1 1 d . . . . .
C32_1 C 0.1289(3) 0.4744(2) 0.25608(15) 0.0237(9) Uani 1 1 d . . . . .
H32_1 H 0.196018 0.482717 0.265146 0.028 Uiso 1 1 calc R U . . .
C33_1 C 0.0641(3) 0.4626(2) 0.29502(16) 0.0268(10) Uani 1 1 d . . . . .
C34_1 C -0.0346(3) 0.45109(19) 0.28354(16) 0.0282(11) Uani 1 1 d . . . . .
H34_1 H -0.079940 0.443189 0.309948 0.034 Uiso 1 1 calc R U . . .
C35_1 C -0.0650(3) 0.45146(19) 0.23281(16) 0.0240(10) Uani 1 1 d . . . . .
C36_1 C 0.0012(3) 0.46340(19) 0.19396(16) 0.0229(10) Uani 1 1 d . . . . .
H36_1 H -0.022440 0.463877 0.159304 0.027 Uiso 1 1 calc R U . . .
C37_1 C 0.1031(4) 0.4639(2) 0.34868(17) 0.0383(12) Uani 1 1 d . . . . .
C38_1 C -0.1709(3) 0.4428(2) 0.21853(19) 0.0391(12) Uani 1 1 d . . . . .
C41_1 C 0.2879(3) 0.4629(2) 0.17191(15) 0.0243(10) Uani 1 1 d . . . . .
C42_1 C 0.3692(3) 0.4926(2) 0.15003(16) 0.0305(11) Uani 1 1 d . . . . .
H42_1 H 0.360954 0.534181 0.130353 0.037 Uiso 1 1 calc R U . . .
C43_1 C 0.4631(3) 0.4635(2) 0.15583(17) 0.0339(11) Uani 1 1 d . . . . .
C44_1 C 0.4772(3) 0.4031(3) 0.18460(17) 0.0366(12) Uani 1 1 d . . . . .
H44_1 H 0.540937 0.383368 0.189220 0.044 Uiso 1 1 calc R U . . .
C45_1 C 0.3977(3) 0.3725(2) 0.20620(18) 0.0352(11) Uani 1 1 d . . . . .
C46_1 C 0.3051(3) 0.4009(2) 0.19977(16) 0.0274(10) Uani 1 1 d . . . . .
H46_1 H 0.251131 0.377734 0.214681 0.033 Uiso 1 1 calc R U . . .
C47_1 C 0.5462(4) 0.4996(3) 0.1311(2) 0.0474(14) Uani 1 1 d . . . . .
C48_1 C 0.4132(4) 0.3070(3) 0.2380(2) 0.0489(14) Uani 1 1 d . . . . .
B1_1 B 0.1776(3) 0.4957(2) 0.15984(17) 0.0221(11) Uani 1 1 d . . . . .
C1_2 C -0.0294(5) 0.6410(3) 0.2579(2) 0.0539(16) Uani 1 1 d . . . . .
H1_2 H -0.017265 0.591984 0.257483 0.065 Uiso 1 1 calc R U . . .
C2_2 C -0.0966(4) 0.6688(3) 0.2241(2) 0.0514(15) Uani 1 1 d . . . . .
H2_2 H -0.132360 0.639750 0.200527 0.062 Uiso 1 1 calc R U . . .
C3_2 C -0.1117(4) 0.7404(3) 0.2248(2) 0.0493(14) Uani 1 1 d . . . . .
H3_2 H -0.157610 0.760917 0.201101 0.059 Uiso 1 1 calc R U . . .
C4_2 C -0.0617(4) 0.7816(2) 0.2589(2) 0.0468(14) Uani 1 1 d . . . . .
H4_2 H -0.073884 0.830666 0.259062 0.056 Uiso 1 1 calc R U . . .
C5_2 C 0.0053(4) 0.7543(3) 0.2927(2) 0.0491(14) Uani 1 1 d . . . . .
H5_2 H 0.040711 0.783663 0.316172 0.059 Uiso 1 1 calc R U . . .
C6_2 C 0.0211(4) 0.6824(3) 0.2925(2) 0.0557(16) Uani 1 1 d . . . . .
H6_2 H 0.066871 0.661926 0.316295 0.067 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
Ga1 Bi1 Bi1 86.95(3) . 3_666 ?
Ga1 Bi1' Bi1' 87.4(2) . 3_666 ?
N2 Ga1 N1 99.36(14) . . ?
N2 Ga1 Bi1 140.15(11) . . ?
N1 Ga1 Bi1 120.47(10) . . ?
N2 Ga1 Bi1' 137.45(15) . . ?
N1 Ga1 Bi1' 119.66(14) . . ?
C1 N1 C6 122.5(3) . . ?
C1 N1 Ga1 124.0(3) . . ?
C6 N1 Ga1 113.5(2) . . ?
C3 N2 C18 121.7(3) . . ?
C3 N2 Ga1 122.2(3) . . ?
C18 N2 Ga1 115.9(2) . . ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C4 119.8(4) . . ?
C2 C1 C4 118.8(4) . . ?
C3 C2 C1 129.4(4) . . ?
N2 C3 C2 123.5(4) . . ?
N2 C3 C5 118.1(4) . . ?
C2 C3 C5 118.5(4) . . ?
C11 C6 C7 123.4(4) . . ?
C11 C6 N1 118.9(4) . . ?
C7 C6 N1 117.5(4) . . ?
C8 C7 C6 116.6(5) . . ?
C8 C7 C12 121.0(5) . . ?
C6 C7 C12 122.4(4) . . ?
C9 C8 C7 121.5(5) . . ?
C8 C9 C10 120.8(5) . . ?
C9 C10 C11 121.3(5) . . ?
C6 C11 C10 116.4(5) . . ?
C6 C11 C15 122.7(4) . . ?
C10 C11 C15 120.8(5) . . ?
C14 C12 C7 111.8(5) . . ?
C14 C12 C13 110.6(6) . . ?
C7 C12 C13 113.1(5) . . ?
C11 C15 C16 110.9(5) . . ?
C11 C15 C17 113.8(4) . . ?
C16 C15 C17 109.8(5) . . ?
C19 C18 C23 122.3(4) . . ?
C19 C18 N2 119.2(4) . . ?
C23 C18 N2 118.3(4) . . ?
C20 C19 C18 117.6(4) . . ?
C20 C19 C24 119.9(5) . . ?
C18 C19 C24 122.5(4) . . ?
C21 C20 C19 121.0(5) . . ?
C22 C21 C20 120.2(4) . . ?
C21 C22 C23 121.9(5) . . ?
C22 C23 C18 116.8(5) . . ?
C22 C23 C27 121.5(4) . . ?
C18 C23 C27 121.7(4) . . ?
C19 C24 C25 110.1(4) . . ?
C19 C24 C26 112.5(5) . . ?
C25 C24 C26 111.2(5) . . ?
C28 C27 C29 110.2(4) . . ?
C28 C27 C23 112.5(4) . . ?
C29 C27 C23 110.3(5) . . ?
F11_1 C17_1 F13_1 106.9(12) . . ?
F11_1 C17_1 F12_1 107.0(12) . . ?
F13_1 C17_1 F12_1 106.5(11) . . ?
F11_1 C17_1 C13_1 113.0(11) . . ?
F13_1 C17_1 C13_1 112.1(12) . . ?
F12_1 C17_1 C13_1 111.0(12) . . ?
F11'_1 C17'_1 F13'_1 107.1(12) . . ?
F11'_1 C17'_1 F12'_1 106.8(12) . . ?
F13'_1 C17'_1 F12'_1 107.2(12) . . ?
F11'_1 C17'_1 C13_1 114.2(12) . . ?
F13'_1 C17'_1 C13_1 109.2(12) . . ?
F12'_1 C17'_1 C13_1 112.0(14) . . ?
C16_1 C11_1 C12_1 115.4(4) . . ?
C16_1 C11_1 B1_1 124.5(4) . . ?
C12_1 C11_1 B1_1 119.4(4) . . ?
C13_1 C12_1 C11_1 123.0(4) . . ?
C12_1 C13_1 C14_1 120.0(4) . . ?
C12_1 C13_1 C17_1 114.7(6) . . ?
C14_1 C13_1 C17_1 125.3(6) . . ?
C12_1 C13_1 C17'_1 124.7(7) . . ?
C14_1 C13_1 C17'_1 115.2(7) . . ?
C15_1 C14_1 C13_1 118.3(4) . . ?
C14_1 C15_1 C16_1 121.3(4) . . ?
C14_1 C15_1 C18_1 119.0(4) . . ?
C16_1 C15_1 C18_1 119.6(4) . . ?
C11_1 C16_1 C15_1 121.9(4) . . ?
F14_1 C18_1 F16_1 106.2(4) . . ?
F14_1 C18_1 F15_1 106.8(4) . . ?
F16_1 C18_1 F15_1 104.8(4) . . ?
F14_1 C18_1 C15_1 113.6(4) . . ?
F16_1 C18_1 C15_1 113.1(4) . . ?
F15_1 C18_1 C15_1 111.8(4) . . ?
C22_1 C21_1 C26_1 115.8(4) . . ?
C22_1 C21_1 B1_1 124.0(4) . . ?
C26_1 C21_1 B1_1 119.9(3) . . ?
C23_1 C22_1 C21_1 122.2(4) . . ?
C24_1 C23_1 C22_1 121.2(4) . . ?
C24_1 C23_1 C27_1 119.9(4) . . ?
C22_1 C23_1 C27_1 118.8(4) . . ?
C23_1 C24_1 C25_1 117.9(4) . . ?
C24_1 C25_1 C26_1 120.8(4) . . ?
C24_1 C25_1 C28_1 118.1(4) . . ?
C26_1 C25_1 C28_1 121.0(4) . . ?
C25_1 C26_1 C21_1 122.0(4) . . ?
F23_1 C27_1 F21_1 106.9(5) . . ?
F23_1 C27_1 F22_1 106.1(4) . . ?
F21_1 C27_1 F22_1 105.0(4) . . ?
F23_1 C27_1 C23_1 113.8(4) . . ?
F21_1 C27_1 C23_1 111.9(4) . . ?
F22_1 C27_1 C23_1 112.5(4) . . ?
F25_1 C28_1 F26_1 108.0(4) . . ?
F25_1 C28_1 F24_1 104.8(4) . . ?
F26_1 C28_1 F24_1 104.4(4) . . ?
F25_1 C28_1 C25_1 112.5(4) . . ?
F26_1 C28_1 C25_1 113.9(4) . . ?
F24_1 C28_1 C25_1 112.5(4) . . ?
C36_1 C31_1 C32_1 115.1(4) . . ?
C36_1 C31_1 B1_1 122.8(4) . . ?
C32_1 C31_1 B1_1 121.7(4) . . ?
C33_1 C32_1 C31_1 123.3(4) . . ?
C32_1 C33_1 C34_1 120.2(4) . . ?
C32_1 C33_1 C37_1 118.1(4) . . ?
C34_1 C33_1 C37_1 121.7(4) . . ?
C35_1 C34_1 C33_1 118.0(4) . . ?
C34_1 C35_1 C36_1 121.1(4) . . ?
C34_1 C35_1 C38_1 120.1(4) . . ?
C36_1 C35_1 C38_1 118.7(4) . . ?
C31_1 C36_1 C35_1 122.2(4) . . ?
F32_1 C37_1 F31_1 106.1(5) . . ?
F32_1 C37_1 F33_1 105.7(4) . . ?
F31_1 C37_1 F33_1 104.9(4) . . ?
F32_1 C37_1 C33_1 113.3(4) . . ?
F31_1 C37_1 C33_1 112.9(4) . . ?
F33_1 C37_1 C33_1 113.1(4) . . ?
F34_1 C38_1 F36_1 105.2(4) . . ?
F34_1 C38_1 F35_1 106.5(4) . . ?
F36_1 C38_1 F35_1 105.3(4) . . ?
F34_1 C38_1 C35_1 112.3(4) . . ?
F36_1 C38_1 C35_1 113.7(4) . . ?
F35_1 C38_1 C35_1 113.1(4) . . ?
C42_1 C41_1 C46_1 115.8(4) . . ?
C42_1 C41_1 B1_1 120.1(4) . . ?
C46_1 C41_1 B1_1 123.7(4) . . ?
C41_1 C42_1 C43_1 122.3(4) . . ?
C44_1 C43_1 C42_1 120.0(4) . . ?
C44_1 C43_1 C47_1 121.6(4) . . ?
C42_1 C43_1 C47_1 118.4(5) . . ?
C45_1 C44_1 C43_1 118.7(4) . . ?
C44_1 C45_1 C46_1 121.0(4) . . ?
C44_1 C45_1 C48_1 118.8(4) . . ?
C46_1 C45_1 C48_1 120.2(4) . . ?
C45_1 C46_1 C41_1 122.1(4) . . ?
F41_1 C47_1 F42_1 106.8(5) . . ?
F41_1 C47_1 F43_1 105.4(4) . . ?
F42_1 C47_1 F43_1 106.5(4) . . ?
F41_1 C47_1 C43_1 112.3(4) . . ?
F42_1 C47_1 C43_1 112.6(4) . . ?
F43_1 C47_1 C43_1 112.7(5) . . ?
F44_1 C48_1 F45_1 106.4(5) . . ?
F44_1 C48_1 F46_1 107.4(5) . . ?
F45_1 C48_1 F46_1 105.7(4) . . ?
F44_1 C48_1 C45_1 113.8(4) . . ?
F45_1 C48_1 C45_1 111.7(4) . . ?
F46_1 C48_1 C45_1 111.3(5) . . ?
C21_1 B1_1 C31_1 113.4(3) . . ?
C21_1 B1_1 C11_1 115.9(3) . . ?
C31_1 B1_1 C11_1 102.5(3) . . ?
C21_1 B1_1 C41_1 103.7(3) . . ?
C31_1 B1_1 C41_1 111.7(3) . . ?
C11_1 B1_1 C41_1 110.0(3) . . ?
C2_2 C1_2 C6_2 121.2(5) . . ?
C1_2 C2_2 C3_2 118.3(5) . . ?
C4_2 C3_2 C2_2 120.8(5) . . ?
C5_2 C4_2 C3_2 121.2(5) . . ?
C4_2 C5_2 C6_2 118.6(5) . . ?
C1_2 C6_2 C5_2 119.9(6) . . ?
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 Ga1 2.6580(6) . ?
Bi1 Bi1 2.8386(11) 3_666 ?
Bi1' Ga1 2.659(4) . ?
Bi1' Bi1' 2.786(9) 3_666 ?
Ga1 N2 1.869(3) . ?
Ga1 N1 1.874(3) . ?
N1 C1 1.336(5) . ?
N1 C6 1.448(5) . ?
N2 C3 1.346(5) . ?
N2 C18 1.442(5) . ?
C1 C2 1.403(5) . ?
C1 C4 1.496(6) . ?
C2 C3 1.384(6) . ?
C3 C5 1.503(6) . ?
C6 C11 1.386(7) . ?
C6 C7 1.413(7) . ?
C7 C8 1.384(7) . ?
C7 C12 1.510(7) . ?
C8 C9 1.364(8) . ?
C9 C10 1.370(8) . ?
C10 C11 1.400(6) . ?
C11 C15 1.508(7) . ?
C12 C14 1.486(8) . ?
C12 C13 1.534(8) . ?
C15 C16 1.530(7) . ?
C15 C17 1.531(7) . ?
C18 C19 1.400(6) . ?
C18 C23 1.402(6) . ?
C19 C20 1.386(6) . ?
C19 C24 1.516(7) . ?
C20 C21 1.379(7) . ?
C21 C22 1.363(7) . ?
C22 C23 1.390(6) . ?
C23 C27 1.531(7) . ?
C24 C25 1.518(8) . ?
C24 C26 1.526(8) . ?
C27 C28 1.509(7) . ?
C27 C29 1.531(7) . ?
F11_1 C17_1 1.314(12) . ?
F12_1 C17_1 1.326(11) . ?
F13_1 C17_1 1.318(12) . ?
C17_1 C13_1 1.503(19) . ?
F11'_1 C17'_1 1.316(12) . ?
F12'_1 C17'_1 1.321(12) . ?
F13'_1 C17'_1 1.318(12) . ?
C17'_1 C13_1 1.52(2) . ?
F14_1 C18_1 1.328(6) . ?
F15_1 C18_1 1.337(5) . ?
F16_1 C18_1 1.332(5) . ?
F21_1 C27_1 1.309(6) . ?
F22_1 C27_1 1.330(6) . ?
F23_1 C27_1 1.305(6) . ?
F24_1 C28_1 1.340(5) . ?
F25_1 C28_1 1.318(6) . ?
F26_1 C28_1 1.329(5) . ?
F31_1 C37_1 1.327(5) . ?
F32_1 C37_1 1.318(6) . ?
F33_1 C37_1 1.336(5) . ?
F34_1 C38_1 1.325(5) . ?
F35_1 C38_1 1.333(5) . ?
F36_1 C38_1 1.328(5) . ?
F41_1 C47_1 1.321(6) . ?
F42_1 C47_1 1.321(6) . ?
F43_1 C47_1 1.321(6) . ?
F44_1 C48_1 1.309(6) . ?
F45_1 C48_1 1.323(6) . ?
F46_1 C48_1 1.326(6) . ?
C11_1 C16_1 1.392(6) . ?
C11_1 C12_1 1.392(6) . ?
C11_1 B1_1 1.645(6) . ?
C12_1 C13_1 1.385(6) . ?
C13_1 C14_1 1.389(6) . ?
C14_1 C15_1 1.364(6) . ?
C15_1 C16_1 1.394(6) . ?
C15_1 C18_1 1.492(6) . ?
C21_1 C22_1 1.393(5) . ?
C21_1 C26_1 1.409(6) . ?
C21_1 B1_1 1.627(6) . ?
C22_1 C23_1 1.391(6) . ?
C23_1 C24_1 1.382(6) . ?
C23_1 C27_1 1.497(6) . ?
C24_1 C25_1 1.387(6) . ?
C25_1 C26_1 1.392(6) . ?
C25_1 C28_1 1.481(6) . ?
C31_1 C36_1 1.392(6) . ?
C31_1 C32_1 1.392(6) . ?
C31_1 B1_1 1.633(6) . ?
C32_1 C33_1 1.384(5) . ?
C33_1 C34_1 1.385(6) . ?
C33_1 C37_1 1.482(6) . ?
C34_1 C35_1 1.374(6) . ?
C35_1 C36_1 1.395(5) . ?
C35_1 C38_1 1.487(6) . ?
C41_1 C42_1 1.382(6) . ?
C41_1 C46_1 1.404(6) . ?
C41_1 B1_1 1.648(6) . ?
C42_1 C43_1 1.398(6) . ?
C43_1 C44_1 1.385(7) . ?
C43_1 C47_1 1.486(7) . ?
C44_1 C45_1 1.366(7) . ?
C45_1 C46_1 1.378(6) . ?
C45_1 C48_1 1.511(7) . ?
C1_2 C2_2 1.360(8) . ?
C1_2 C6_2 1.368(8) . ?
C2_2 C3_2 1.380(7) . ?
C3_2 C4_2 1.355(7) . ?
C4_2 C5_2 1.354(7) . ?
C5_2 C6_2 1.388(7) . ?
