#------------------------------------------------------------------------------
#$Date: 2023-07-04 04:12:21 +0300 (Tue, 04 Jul 2023) $
#$Revision: 284768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131820.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_7131820
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            'C78 H110 Bi2 Cl8 F6 Ga2 N8 O6 S2'
_chemical_formula_weight         2274.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                102.794(4)
_cell_angle_beta                 93.662(4)
_cell_angle_gamma                110.684(4)
_cell_formula_units_Z            1
_cell_length_a                   12.4333(11)
_cell_length_b                   13.8507(12)
_cell_length_c                   14.9370(13)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      2.83
_cell_volume                     2318.1(4)
_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 0.987
_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  0.0588
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            190248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.630
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    4.698
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       needle
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         18151
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0272P)²+1.3944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15564
_reflns_number_total             18151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01844j2.cif
_cod_data_source_block           mw_132_2m
_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_database_code               7131820
_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   0.429
_shelx_estimated_absorpt_t_max   0.753
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.38467(2) 0.94809(2) 0.51353(2) 0.01858(2) Uani 1 1 d . . . . .
Ga1 Ga 0.35073(2) 0.77850(2) 0.37051(2) 0.01163(4) Uani 1 1 d . . . . .
N1 N 0.21425(14) 0.65133(12) 0.36695(11) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.45677(14) 0.70495(13) 0.34388(11) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.09489(19) 0.45889(16) 0.31474(16) 0.0214(4) Uani 1 1 d . . . . .
H1A H 0.050637 0.442525 0.252943 0.032 Uiso 1 1 calc R U . . .
H1B H 0.048960 0.475974 0.362339 0.032 Uiso 1 1 calc R U . . .
H1C H 0.111983 0.396781 0.321508 0.032 Uiso 1 1 calc R U . . .
C2 C 0.20721(18) 0.55324(15) 0.32615(13) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.30127(18) 0.53117(15) 0.29199(14) 0.0166(4) Uani 1 1 d . . . . .
H3 H 0.282780 0.460683 0.254498 0.020 Uiso 1 1 calc R U . . .
C4 C 0.41775(18) 0.59891(15) 0.30586(13) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.5041(2) 0.54920(18) 0.27587(16) 0.0229(4) Uani 1 1 d . . . . .
H5A H 0.464304 0.471307 0.254851 0.034 Uiso 1 1 calc R U . . .
H5B H 0.565529 0.567734 0.328415 0.034 Uiso 1 1 calc R U . . .
H5C H 0.538702 0.576255 0.224848 0.034 Uiso 1 1 calc R U . . .
C6 C 0.12154(18) 0.66999(15) 0.41277(14) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.13544(18) 0.69273(15) 0.51022(14) 0.0159(3) Uani 1 1 d . . . . .
C8 C 0.0529(2) 0.72277(16) 0.55503(15) 0.0204(4) Uani 1 1 d . . . . .
H8 H 0.061220 0.738977 0.620920 0.024 Uiso 1 1 calc R U . . .
C9 C -0.0407(2) 0.72947(18) 0.50562(17) 0.0250(4) Uani 1 1 d . . . . .
H9 H -0.095636 0.750763 0.537604 0.030 Uiso 1 1 calc R U . . .
C10 C -0.0547(2) 0.70534(18) 0.41013(17) 0.0232(4) Uani 1 1 d . . . . .
H10 H -0.120056 0.709206 0.376795 0.028 Uiso 1 1 calc R U . . .
C11 C 0.02577(18) 0.67516(16) 0.36106(15) 0.0173(4) Uani 1 1 d . . . . .
C12 C 0.23490(19) 0.68096(17) 0.56594(14) 0.0195(4) Uani 1 1 d . . . . .
H12 H 0.306806 0.710764 0.538424 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2128(2) 0.56331(19) 0.55942(17) 0.0272(5) Uani 1 1 d . . . . .
H13A H 0.209796 0.525873 0.494860 0.041 Uiso 1 1 calc R U . . .
H13B H 0.138629 0.530009 0.580260 0.041 Uiso 1 1 calc R U . . .
H13C H 0.275963 0.558847 0.598990 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2591(2) 0.7425(2) 0.66856(16) 0.0298(5) Uani 1 1 d . . . . .
H14A H 0.267773 0.816645 0.673289 0.045 Uiso 1 1 calc R U . . .
H14B H 0.330942 0.741383 0.698579 0.045 Uiso 1 1 calc R U . . .
H14C H 0.194110 0.708779 0.699441 0.045 Uiso 1 1 calc R U . . .
C15 C 0.00395(19) 0.64826(17) 0.25532(15) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.067966 0.627136 0.231529 0.025 Uiso 1 1 calc R U . . .
C16 C -0.1120(2) 0.5539(2) 0.21512(18) 0.0305(5) Uani 1 1 d . . . . .
H16A H -0.120717 0.534717 0.147113 0.046 Uiso 1 1 calc R U . . .
H16B H -0.176375 0.574367 0.234784 0.046 Uiso 1 1 calc R U . . .
H16C H -0.112888 0.492507 0.237817 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0056(2) 0.7454(2) 0.22169(18) 0.0283(5) Uani 1 1 d . . . . .
H17A H 0.004713 0.729905 0.154316 0.042 Uiso 1 1 calc R U . . .
H17B H 0.076122 0.807299 0.252723 0.042 Uiso 1 1 calc R U . . .
H17C H -0.063134 0.761143 0.236513 0.042 Uiso 1 1 calc R U . . .
C18 C 0.57981(17) 0.76643(15) 0.37468(14) 0.0158(3) Uani 1 1 d . . . . .
C19 C 0.64775(18) 0.82336(17) 0.31769(15) 0.0191(4) Uani 1 1 d . . . . .
C20 C 0.7628(2) 0.89030(18) 0.35430(17) 0.0240(4) Uani 1 1 d . . . . .
H20 H 0.810005 0.929107 0.316662 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8096(2) 0.90140(19) 0.44403(18) 0.0258(5) Uani 1 1 d . . . . .
H21 H 0.887390 0.949252 0.468297 0.031 Uiso 1 1 calc R U . . .
C22 C 0.74292(19) 0.84266(18) 0.49865(17) 0.0230(4) Uani 1 1 d . . . . .
H22 H 0.776045 0.850014 0.560079 0.028 Uiso 1 1 calc R U . . .
C23 C 0.62802(18) 0.77291(16) 0.46504(15) 0.0179(4) Uani 1 1 d . . . . .
C24 C 0.6006(2) 0.81282(19) 0.21822(15) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.518534 0.759670 0.203773 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6708(3) 0.7706(2) 0.14974(19) 0.0381(6) Uani 1 1 d . . . . .
H25A H 0.633489 0.756748 0.085916 0.057 Uiso 1 1 calc R U . . .
H25B H 0.673634 0.704208 0.160409 0.057 Uiso 1 1 calc R U . . .
H25C H 0.750129 0.824074 0.159215 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5991(2) 0.9188(2) 0.20513(18) 0.0298(5) Uani 1 1 d . . . . .
H26A H 0.560654 0.907438 0.142215 0.045 Uiso 1 1 calc R U . . .
H26B H 0.679178 0.970712 0.214088 0.045 Uiso 1 1 calc R U . . .
H26C H 0.556578 0.946217 0.250699 0.045 Uiso 1 1 calc R U . . .
C27 C 0.56161(19) 0.70364(19) 0.52509(15) 0.0224(4) Uani 1 1 d . . . . .
H27 H 0.480110 0.661880 0.492116 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6187(2) 0.6243(2) 0.53763(19) 0.0319(5) Uani 1 1 d . . . . .
H28A H 0.620569 0.581238 0.476527 0.048 Uiso 1 1 calc R U . . .
H28B H 0.573446 0.577171 0.573394 0.048 Uiso 1 1 calc R U . . .
H28C H 0.698246 0.663839 0.570932 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5568(2) 0.7695(2) 0.62020(17) 0.0301(5) Uani 1 1 d . . . . .
H29A H 0.520303 0.819834 0.612135 0.045 Uiso 1 1 calc R U . . .
H29B H 0.635934 0.809204 0.654350 0.045 Uiso 1 1 calc R U . . .
H29C H 0.511020 0.721682 0.655193 0.045 Uiso 1 1 calc R U . . .
N1_1 N 0.31357(15) 0.80651(13) 0.24853(11) 0.0152(3) Uani 1 1 d . . . . .
N2_1 N 0.20742(17) 0.85010(16) -0.00569(13) 0.0228(4) Uani 1 1 d . . . . .
C1_1 C 0.30995(18) 0.90099(15) 0.24118(14) 0.0172(4) Uani 1 1 d . . . . .
H1_1 H 0.331074 0.957638 0.296265 0.021 Uiso 1 1 calc R U . . .
C2_1 C 0.27800(19) 0.92017(16) 0.16002(14) 0.0189(4) Uani 1 1 d . . . . .
H2_1 H 0.278029 0.988681 0.159648 0.023 Uiso 1 1 calc R U . . .
C3_1 C 0.24467(18) 0.83786(17) 0.07602(14) 0.0181(4) Uani 1 1 d . . . . .
C4_1 C 0.2520(2) 0.73972(17) 0.08352(15) 0.0205(4) Uani 1 1 d . . . . .
H4_1 H 0.233923 0.682144 0.029521 0.025 Uiso 1 1 calc R U . . .
C5_1 C 0.28488(19) 0.72810(16) 0.16815(14) 0.0187(4) Uani 1 1 d . . . . .
H5_1 H 0.287884 0.661229 0.170975 0.022 Uiso 1 1 calc R U . . .
C6_1 C 0.2000(2) 0.9500(2) -0.01570(17) 0.0280(5) Uani 1 1 d . . . . .
H6A_1 H 0.247022 0.974782 -0.062334 0.042 Uiso 1 1 calc R U . . .
H6B_1 H 0.229317 1.004145 0.044059 0.042 Uiso 1 1 calc R U . . .
H6C_1 H 0.118734 0.938357 -0.035556 0.042 Uiso 1 1 calc R U . . .
C7_1 C 0.1692(2) 0.7627(2) -0.08999(16) 0.0290(5) Uani 1 1 d . . . . .
H7A_1 H 0.133738 0.783280 -0.139351 0.044 Uiso 1 1 calc R U . . .
H7B_1 H 0.111952 0.699063 -0.077851 0.044 Uiso 1 1 calc R U . . .
H7C_1 H 0.236298 0.746841 -0.109512 0.044 Uiso 1 1 calc R U . . .
S1_2 S 0.86321(5) 0.82642(4) 0.79867(4) 0.02230(10) Uani 1 1 d . . . . .
F1_2 F 1.06903(15) 0.94065(16) 0.76964(14) 0.0475(4) Uani 1 1 d . . . . .
F2_2 F 0.99684(17) 1.02967(13) 0.86610(13) 0.0495(5) Uani 1 1 d . . . . .
F3_2 F 0.93080(18) 0.98480(15) 0.72073(14) 0.0513(5) Uani 1 1 d . . . . .
O1_2 O 0.76517(16) 0.85302(15) 0.82227(15) 0.0359(4) Uani 1 1 d . . . . .
O2_2 O 0.8454(2) 0.75926(16) 0.70626(15) 0.0438(5) Uani 1 1 d . . . . .
O3_2 O 0.92111(18) 0.79893(19) 0.86931(17) 0.0471(6) Uani 1 1 d . . . . .
C1_2 C 0.9697(2) 0.9519(2) 0.78878(18) 0.0296(5) Uani 1 1 d . . . . .
Cl1_3 Cl 0.6603(5) 0.5229(5) 0.9672(5) 0.0424(14) Uani 0.54(5) 1 d D . P A 1
Cl2_3 Cl 0.8986(4) 0.5499(3) 0.9529(2) 0.0291(14) Uani 0.54(5) 1 d D . P A 1
C1_3 C 0.8009(8) 0.6165(8) 0.9760(15) 0.029(2) Uani 0.54(5) 1 d D . P A 1
H1A_3 H 0.825603 0.665562 1.039215 0.034 Uiso 0.54(5) 1 calc R U P A 1
H1AB_3 H 0.801881 0.659444 0.930904 0.034 Uiso 0.54(5) 1 calc R U P A 1
Cl1_4 Cl 0.4851(5) 0.8848(4) 0.9149(5) 0.0633(12) Uani 0.65(2) 1 d D . P B 3
Cl2_4 Cl 0.4287(6) 0.6573(3) 0.8930(8) 0.0722(13) Uani 0.65(2) 1 d D . P B 3
C1_4 C 0.5289(10) 0.7784(7) 0.8816(11) 0.055(3) Uani 0.65(2) 1 d D . P B 3
H1A_4 H 0.604322 0.794997 0.919835 0.066 Uiso 0.65(2) 1 calc R U P B 3
H1AB_4 H 0.541232 0.769945 0.815967 0.066 Uiso 0.65(2) 1 calc R U P B 3
Cl1_5 Cl 0.6614(7) 0.544(2) 0.9595(10) 0.073(3) Uani 0.46(5) 1 d D . P A 2
Cl2_5 Cl 0.8999(7) 0.5526(6) 0.9534(5) 0.059(3) Uani 0.46(5) 1 d D . P A 2
C1_5 C 0.8073(13) 0.6234(15) 0.965(2) 0.048(5) Uani 0.46(5) 1 d D . P A 2
H1A_5 H 0.833818 0.678378 1.025161 0.057 Uiso 0.46(5) 1 calc R U P A 2
H1AB_5 H 0.813958 0.660942 0.915078 0.057 Uiso 0.46(5) 1 calc R U P A 2
Cl1_6 Cl 0.4009(9) 0.6438(7) 0.8578(9) 0.0502(18) Uani 0.35(2) 1 d D . P B 4
Cl2_6 Cl 0.4806(9) 0.8730(8) 0.9288(6) 0.0534(17) Uani 0.35(2) 1 d D . P B 4
C1_6 C 0.5209(15) 0.7640(13) 0.893(2) 0.053(5) Uani 0.35(2) 1 d D . P B 4
H1A_6 H 0.572211 0.761174 0.945261 0.064 Uiso 0.35(2) 1 calc R U P B 4
H1AB_6 H 0.565610 0.773502 0.841218 0.064 Uiso 0.35(2) 1 calc R U P B 4
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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 92.122(8) . 2_676 ?
N2 Ga1 N1 96.32(7) . . ?
N2 Ga1 N1_1 102.79(7) . . ?
N1 Ga1 N1_1 101.23(7) . . ?
N2 Ga1 Bi1 126.56(5) . . ?
N1 Ga1 Bi1 114.79(5) . . ?
N1_1 Ga1 Bi1 111.51(5) . . ?
C2 N1 C6 121.74(16) . . ?
C2 N1 Ga1 122.21(13) . . ?
C6 N1 Ga1 116.04(12) . . ?
C4 N2 C18 120.53(16) . . ?
C4 N2 Ga1 121.65(14) . . ?
C18 N2 Ga1 117.55(12) . . ?
N1 C2 C3 123.16(18) . . ?
N1 C2 C1 120.23(18) . . ?
C3 C2 C1 116.61(17) . . ?
C4 C3 C2 128.59(18) . . ?
N2 C4 C3 123.85(18) . . ?
N2 C4 C5 118.79(18) . . ?
C3 C4 C5 117.36(17) . . ?
C7 C6 C11 121.32(18) . . ?
C7 C6 N1 118.13(18) . . ?
C11 C6 N1 120.27(17) . . ?
C8 C7 C6 118.17(19) . . ?
C8 C7 C12 120.34(18) . . ?
C6 C7 C12 121.45(18) . . ?
C9 C8 C7 121.3(2) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C11 121.3(2) . . ?
C10 C11 C6 117.81(19) . . ?
C10 C11 C15 118.38(19) . . ?
C6 C11 C15 123.80(18) . . ?
C7 C12 C14 113.10(18) . . ?
C7 C12 C13 111.62(18) . . ?
C14 C12 C13 108.99(19) . . ?
C11 C15 C17 111.13(19) . . ?
C11 C15 C16 111.28(18) . . ?
C17 C15 C16 109.96(19) . . ?
C19 C18 C23 121.06(19) . . ?
C19 C18 N2 120.41(18) . . ?
C23 C18 N2 118.42(17) . . ?
C20 C19 C18 118.2(2) . . ?
C20 C19 C24 119.49(19) . . ?
C18 C19 C24 122.31(19) . . ?
C21 C20 C19 121.4(2) . . ?
C20 C21 C22 119.9(2) . . ?
C21 C22 C23 121.1(2) . . ?
C22 C23 C18 118.17(19) . . ?
C22 C23 C27 119.01(19) . . ?
C18 C23 C27 122.77(18) . . ?
C19 C24 C26 111.68(19) . . ?
C19 C24 C25 111.0(2) . . ?
C26 C24 C25 110.2(2) . . ?
C23 C27 C29 112.59(19) . . ?
C23 C27 C28 109.52(19) . . ?
C29 C27 C28 109.55(19) . . ?
C1_1 N1_1 C5_1 116.18(17) . . ?
C1_1 N1_1 Ga1 123.00(14) . . ?
C5_1 N1_1 Ga1 120.75(13) . . ?
C3_1 N2_1 C7_1 121.66(19) . . ?
C3_1 N2_1 C6_1 122.72(19) . . ?
C7_1 N2_1 C6_1 115.60(18) . . ?
N1_1 C1_1 C2_1 124.29(19) . . ?
C1_1 C2_1 C3_1 119.99(18) . . ?
N2_1 C3_1 C2_1 122.96(19) . . ?
N2_1 C3_1 C4_1 121.48(19) . . ?
C2_1 C3_1 C4_1 115.55(18) . . ?
C5_1 C4_1 C3_1 120.12(19) . . ?
N1_1 C5_1 C4_1 123.82(18) . . ?
O3_2 S1_2 O1_2 115.77(14) . . ?
O3_2 S1_2 O2_2 115.18(14) . . ?
O1_2 S1_2 O2_2 114.26(13) . . ?
O3_2 S1_2 C1_2 103.98(12) . . ?
O1_2 S1_2 C1_2 103.62(12) . . ?
O2_2 S1_2 C1_2 101.47(13) . . ?
F2_2 C1_2 F3_2 107.6(2) . . ?
F2_2 C1_2 F1_2 106.7(2) . . ?
F3_2 C1_2 F1_2 107.5(2) . . ?
F2_2 C1_2 S1_2 112.84(18) . . ?
F3_2 C1_2 S1_2 111.14(18) . . ?
F1_2 C1_2 S1_2 110.75(18) . . ?
Cl1_3 C1_3 Cl2_3 109.8(6) . . ?
Cl1_4 C1_4 Cl2_4 113.5(6) . . ?
Cl1_5 C1_5 Cl2_5 114.3(10) . . ?
Cl2_6 C1_6 Cl1_6 112.2(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Ga1 2.6873(3) . ?
Bi1 Bi1 2.8193(3) 2_676 ?
Ga1 N2 1.9418(16) . ?
Ga1 N1 1.9546(16) . ?
Ga1 N1_1 2.0039(17) . ?
N1 C2 1.329(2) . ?
N1 C6 1.448(3) . ?
N2 C4 1.344(2) . ?
N2 C18 1.447(3) . ?
C1 C2 1.506(3) . ?
C2 C3 1.408(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.509(3) . ?
C6 C7 1.405(3) . ?
C6 C11 1.410(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.523(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.402(3) . ?
C11 C15 1.523(3) . ?
C12 C14 1.532(3) . ?
C12 C13 1.533(3) . ?
C15 C17 1.531(3) . ?
C15 C16 1.535(3) . ?
C18 C19 1.407(3) . ?
C18 C23 1.412(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.518(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.395(3) . ?
C23 C27 1.524(3) . ?
C24 C26 1.530(3) . ?
C24 C25 1.536(3) . ?
C27 C29 1.526(3) . ?
C27 C28 1.540(3) . ?
N1_1 C1_1 1.353(2) . ?
N1_1 C5_1 1.357(3) . ?
N2_1 C3_1 1.345(3) . ?
N2_1 C7_1 1.456(3) . ?
N2_1 C6_1 1.458(3) . ?
C1_1 C2_1 1.362(3) . ?
C2_1 C3_1 1.419(3) . ?
C3_1 C4_1 1.422(3) . ?
C4_1 C5_1 1.364(3) . ?
S1_2 O3_2 1.432(2) . ?
S1_2 O1_2 1.4355(19) . ?
S1_2 O2_2 1.437(2) . ?
S1_2 C1_2 1.819(3) . ?
F1_2 C1_2 1.339(3) . ?
F2_2 C1_2 1.323(3) . ?
F3_2 C1_2 1.332(3) . ?
Cl1_3 C1_3 1.746(9) . ?
Cl2_3 C1_3 1.774(7) . ?
Cl1_4 C1_4 1.729(9) . ?
Cl2_4 C1_4 1.752(9) . ?
Cl1_5 C1_5 1.742(11) . ?
Cl2_5 C1_5 1.751(12) . ?
Cl1_6 C1_6 1.741(13) . ?
Cl2_6 C1_6 1.739(12) . ?
