#------------------------------------------------------------------------------
#$Date: 2023-07-04 04:12:21 +0300 (Tue, 04 Jul 2023) $
#$Revision: 284768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131824.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_7131824
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            'C72 H92 Bi2 F8 Ga2 N4 O6 S2'
_chemical_formula_weight         1883.01
_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     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                 127.4745(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.988(2)
_cell_length_b                   15.4048(11)
_cell_length_c                   22.156(3)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.12
_cell_measurement_theta_min      2.32
_cell_volume                     7581.1(13)
_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 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            156910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.447
_diffrn_reflns_theta_min         1.887
_exptl_absorpt_coefficient_mu    5.458
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.146
_refine_diff_density_max         4.355
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         14700
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0334
_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)+(0.0439P)²+32.6185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12379
_reflns_number_total             14700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01844j2.cif
_cod_data_source_block           mw_073jtm
_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        7581.0(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7131824
_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   0.213
_shelx_estimated_absorpt_t_max   0.503
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 0.47875(2) 0.55959(2) 0.52683(2) 0.02392(3) Uani 1 1 d . . . . .
Ga1 Ga 0.57536(2) 0.65721(2) 0.58077(2) 0.01762(6) Uani 1 1 d . . . . .
S1 S 0.67077(3) 0.73289(4) 0.75628(3) 0.02047(11) Uani 1 1 d . . . . .
F1 F 0.69044(12) 0.60141(15) 0.84418(13) 0.0442(5) Uani 1 1 d . . . . .
F2 F 0.72115(12) 0.72510(17) 0.90100(11) 0.0469(6) Uani 1 1 d . . . . .
F3 F 0.62683(12) 0.6932(2) 0.82913(15) 0.0512(6) Uani 1 1 d . . . . .
O1 O 0.62049(9) 0.67985(13) 0.69329(11) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.72750(9) 0.71549(16) 0.77233(12) 0.0275(4) Uani 1 1 d . . . . .
O3 O 0.65476(11) 0.82122(14) 0.75482(13) 0.0305(5) Uani 1 1 d . . . . .
N1 N 0.64391(10) 0.64804(16) 0.58067(12) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.55358(12) 0.77537(16) 0.54463(15) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.67683(13) 0.7202(2) 0.59875(15) 0.0271(6) Uani 1 1 d . . . . .
C2 C 0.65619(15) 0.8035(2) 0.59729(16) 0.0325(7) Uani 1 1 d . . . . .
H2 H 0.686037 0.847653 0.620567 0.039 Uiso 1 1 calc R U . . .
C3 C 0.59769(16) 0.8309(2) 0.56634(17) 0.0378(8) Uani 1 1 d . . . . .
C4 C 0.74055(15) 0.7112(3) 0.6245(2) 0.0400(8) Uani 1 1 d . . . . .
H4A H 0.742613 0.662668 0.597512 0.060 Uiso 1 1 calc R U . . .
H4B H 0.767828 0.700125 0.679341 0.060 Uiso 1 1 calc R U . . .
H4C H 0.752503 0.764906 0.613226 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5859(2) 0.9271(2) 0.5592(3) 0.0618(16) Uani 1 1 d . . . . .
H5A H 0.612282 0.956593 0.550564 0.093 Uiso 1 1 calc R U . . .
H5B H 0.593916 0.949023 0.606095 0.093 Uiso 1 1 calc R U . . .
H5C H 0.543752 0.938342 0.516228 0.093 Uiso 1 1 calc R U . . .
C6 C 0.65995(11) 0.56598(19) 0.56495(15) 0.0224(5) Uani 1 1 d . . . . .
C7 C 0.68484(12) 0.4989(2) 0.61911(16) 0.0252(5) Uani 1 1 d . . . . .
C8 C 0.69247(15) 0.4170(2) 0.59859(19) 0.0341(7) Uani 1 1 d . . . . .
H8 H 0.708393 0.370797 0.634275 0.041 Uiso 1 1 calc R U . . .
C9 C 0.67722(15) 0.4024(3) 0.5273(2) 0.0380(8) Uani 1 1 d . . . . .
H9 H 0.681968 0.346328 0.513727 0.046 Uiso 1 1 calc R U . . .
C10 C 0.65496(15) 0.4702(3) 0.47559(18) 0.0371(8) Uani 1 1 d . . . . .
H10 H 0.645379 0.460034 0.427041 0.044 Uiso 1 1 calc R U . . .
C11 C 0.64626(13) 0.5526(2) 0.49279(16) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.70566(14) 0.5129(2) 0.69984(16) 0.0278(6) Uani 1 1 d . . . . .
H12 H 0.693764 0.572923 0.703050 0.033 Uiso 1 1 calc R U . . .
C13 C 0.77393(16) 0.5062(3) 0.75662(18) 0.0396(8) Uani 1 1 d . . . . .
H13A H 0.786764 0.448162 0.753670 0.059 Uiso 1 1 calc R U . . .
H13B H 0.786548 0.516120 0.808136 0.059 Uiso 1 1 calc R U . . .
H13C H 0.792421 0.549913 0.744601 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6762(2) 0.4492(3) 0.7208(2) 0.0426(8) Uani 1 1 d . . . . .
H14A H 0.632383 0.455620 0.685111 0.064 Uiso 1 1 calc R U . . .
H14B H 0.690040 0.461262 0.772560 0.064 Uiso 1 1 calc R U . . .
H14C H 0.687352 0.389782 0.718149 0.064 Uiso 1 1 calc R U . . .
C15 C 0.62237(16) 0.6238(3) 0.43366(18) 0.0367(8) Uani 1 1 d . . . . .
H15 H 0.614490 0.676393 0.452858 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6688(2) 0.6479(4) 0.4208(2) 0.0533(12) Uani 1 1 d . . . . .
H16A H 0.674913 0.598335 0.398423 0.080 Uiso 1 1 calc R U . . .
H16B H 0.707088 0.662978 0.469592 0.080 Uiso 1 1 calc R U . . .
H16C H 0.654128 0.697652 0.386261 0.080 Uiso 1 1 calc R U . . .
C17 C 0.5631(2) 0.5969(4) 0.3577(2) 0.0568(13) Uani 1 1 d . . . . .
H17A H 0.546361 0.646572 0.322801 0.085 Uiso 1 1 calc R U . . .
H17B H 0.534349 0.577861 0.366388 0.085 Uiso 1 1 calc R U . . .
H17C H 0.570769 0.549242 0.335318 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4938(3) 0.8006(5) 0.4969(4) 0.0196(9) Uani 0.573(8) 1 d D . P A 1
C19 C 0.4713(3) 0.8312(4) 0.5346(3) 0.0223(10) Uani 0.573(8) 1 d D . P A 1
C20 C 0.4095(3) 0.8480(4) 0.4912(3) 0.0276(11) Uani 0.573(8) 1 d D . P A 1
H20 H 0.392992 0.868400 0.515491 0.033 Uiso 0.573(8) 1 calc R U P A 1
C21 C 0.3721(3) 0.8352(5) 0.4133(4) 0.0295(13) Uani 0.573(8) 1 d D . P A 1
H21 H 0.330162 0.845888 0.384682 0.035 Uiso 0.573(8) 1 calc R U P A 1
C22 C 0.3953(3) 0.8072(5) 0.3770(4) 0.0284(13) Uani 0.573(8) 1 d D . P A 1
H22 H 0.369154 0.800852 0.323289 0.034 Uiso 0.573(8) 1 calc R U P A 1
C23 C 0.4566(3) 0.7878(4) 0.4176(3) 0.0214(11) Uani 0.573(8) 1 d D . P A 1
C24 C 0.5101(3) 0.8437(4) 0.6202(3) 0.0257(11) Uani 0.573(8) 1 d . . P A 1
H24 H 0.552944 0.832925 0.641379 0.031 Uiso 0.573(8) 1 calc R U P A 1
C25 C 0.4937(3) 0.7792(6) 0.6563(4) 0.0377(15) Uani 0.573(8) 1 d . . P A 1
H25A H 0.452107 0.789146 0.637171 0.057 Uiso 0.573(8) 1 calc R U P A 1
H25B H 0.520828 0.786550 0.711612 0.057 Uiso 0.573(8) 1 calc R U P A 1
H25C H 0.497647 0.720138 0.643348 0.057 Uiso 0.573(8) 1 calc R U P A 1
C26 C 0.5058(3) 0.9369(4) 0.6411(4) 0.0401(17) Uani 0.573(8) 1 d . . P A 1
H26A H 0.516623 0.977825 0.617412 0.060 Uiso 0.573(8) 1 calc R U P A 1
H26B H 0.533470 0.943879 0.696503 0.060 Uiso 0.573(8) 1 calc R U P A 1
H26C H 0.464507 0.948325 0.622818 0.060 Uiso 0.573(8) 1 calc R U P A 1
C27 C 0.4814(3) 0.7542(4) 0.3770(3) 0.0260(11) Uani 0.573(8) 1 d . . P A 1
H27 H 0.511918 0.708454 0.409947 0.031 Uiso 0.573(8) 1 calc R U P A 1
C28 C 0.4339(5) 0.7134(7) 0.3004(5) 0.0358(18) Uani 0.573(8) 1 d . . P A 1
H28A H 0.404669 0.757649 0.265777 0.054 Uiso 0.573(8) 1 calc R U P A 1
H28B H 0.413273 0.667088 0.306713 0.054 Uiso 0.573(8) 1 calc R U P A 1
H28C H 0.453176 0.688932 0.279190 0.054 Uiso 0.573(8) 1 calc R U P A 1
C29 C 0.5131(4) 0.8253(4) 0.3657(3) 0.0372(15) Uani 0.573(8) 1 d . . P A 1
H29A H 0.530512 0.800495 0.342304 0.056 Uiso 0.573(8) 1 calc R U P A 1
H29B H 0.545176 0.850683 0.415085 0.056 Uiso 0.573(8) 1 calc R U P A 1
H29C H 0.483991 0.870498 0.332494 0.056 Uiso 0.573(8) 1 calc R U P A 1
C18' C 0.4872(4) 0.8005(7) 0.5119(5) 0.0196(9) Uani 0.427(8) 1 d D . P A 2
C19' C 0.4649(3) 0.8164(5) 0.5526(5) 0.0223(13) Uani 0.427(8) 1 d D . P A 2
C20' C 0.4031(3) 0.8319(6) 0.5122(5) 0.0284(16) Uani 0.427(8) 1 d D . P A 2
H20' H 0.387460 0.843505 0.539229 0.034 Uiso 0.427(8) 1 calc R U P A 2
C21' C 0.3644(4) 0.8306(7) 0.4331(5) 0.0318(19) Uani 0.427(8) 1 d D . P A 2
H21' H 0.322799 0.843076 0.406353 0.038 Uiso 0.427(8) 1 calc R U P A 2
C22' C 0.3867(4) 0.8112(7) 0.3941(5) 0.0276(17) Uani 0.427(8) 1 d D . P A 2
H22' H 0.359753 0.807383 0.340159 0.033 Uiso 0.427(8) 1 calc R U P A 2
C23' C 0.4480(4) 0.7968(7) 0.4314(5) 0.0253(16) Uani 0.427(8) 1 d D . P A 2
C24' C 0.5039(3) 0.8171(6) 0.6383(5) 0.0255(15) Uani 0.427(8) 1 d . . P A 2
H24' H 0.546785 0.813914 0.657911 0.031 Uiso 0.427(8) 1 calc R U P A 2
C25' C 0.4910(4) 0.7363(8) 0.6670(5) 0.0365(18) Uani 0.427(8) 1 d . . P A 2
H25D H 0.451188 0.741774 0.655103 0.055 Uiso 0.427(8) 1 calc R U P A 2
H25E H 0.521698 0.731192 0.722196 0.055 Uiso 0.427(8) 1 calc R U P A 2
H25F H 0.491932 0.684504 0.642108 0.055 Uiso 0.427(8) 1 calc R U P A 2
C26' C 0.4968(4) 0.8984(7) 0.6709(6) 0.043(2) Uani 0.427(8) 1 d . . P A 2
H26D H 0.505155 0.949592 0.652475 0.064 Uiso 0.427(8) 1 calc R U P A 2
H26E H 0.525161 0.896426 0.726575 0.064 Uiso 0.427(8) 1 calc R U P A 2
H26F H 0.455562 0.901602 0.654758 0.064 Uiso 0.427(8) 1 calc R U P A 2
C27' C 0.4708(4) 0.7797(8) 0.3852(5) 0.0324(18) Uani 0.427(8) 1 d . . P A 2
H27' H 0.510058 0.748328 0.418570 0.039 Uiso 0.427(8) 1 calc R U P A 2
C28' C 0.4278(7) 0.7234(11) 0.3151(7) 0.041(3) Uani 0.427(8) 1 d . . P A 2
H28D H 0.389566 0.754045 0.280230 0.062 Uiso 0.427(8) 1 calc R U P A 2
H28E H 0.420662 0.668526 0.330773 0.062 Uiso 0.427(8) 1 calc R U P A 2
H28F H 0.445773 0.711442 0.289302 0.062 Uiso 0.427(8) 1 calc R U P A 2
C29' C 0.4823(6) 0.8657(10) 0.3616(6) 0.060(4) Uani 0.427(8) 1 d . . P A 2
H29D H 0.498073 0.854216 0.333266 0.091 Uiso 0.427(8) 1 calc R U P A 2
H29E H 0.511635 0.899848 0.407139 0.091 Uiso 0.427(8) 1 calc R U P A 2
H29F H 0.444465 0.898173 0.329414 0.091 Uiso 0.427(8) 1 calc R U P A 2
C30 C 0.67714(15) 0.6853(2) 0.83688(17) 0.0304(6) Uani 1 1 d . . . . .
C1_1 C 0.8145(2) 0.4752(3) 1.0142(3) 0.0456(9) Uani 1 1 d . . . . .
C2_1 C 0.80886(19) 0.5453(3) 1.0453(3) 0.0603(14) Uani 1 1 d . . . . .
H2_1 H 0.788925 0.596176 1.016201 0.072 Uiso 1 1 calc R U . . .
C3_1 C 0.8335(3) 0.5405(5) 1.1220(4) 0.093(2) Uani 1 1 d . . . . .
H3_1 H 0.828843 0.588476 1.144946 0.112 Uiso 1 1 calc R U . . .
C4_1 C 0.8633(2) 0.4706(5) 1.1641(3) 0.0667(15) Uani 1 1 d . . . . .
H4_1 H 0.881440 0.470254 1.216866 0.080 Uiso 1 1 calc R U . . .
C5_1 C 0.8677(3) 0.4008(4) 1.1315(3) 0.0769(19) Uani 1 1 d . . . . .
H5_1 H 0.887867 0.350216 1.160932 0.092 Uiso 1 1 calc R U . . .
C6_1 C 0.8427(4) 0.4023(3) 1.0549(3) 0.092(3) Uani 1 1 d . . . . .
H6_1 H 0.845277 0.352879 1.031434 0.111 Uiso 1 1 calc R U . . .
F1_1 F 0.7906(2) 0.4774(3) 0.9419(2) 0.0947(14) Uani 1 1 d . . . . .
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'
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 89.036(9) . 5_666 ?
N1 Ga1 N2 97.59(12) . . ?
N1 Ga1 O1 97.96(9) . . ?
N2 Ga1 O1 98.70(10) . . ?
N1 Ga1 Bi1 134.40(7) . . ?
N2 Ga1 Bi1 111.62(8) . . ?
O1 Ga1 Bi1 110.66(6) . . ?
O2 S1 O3 118.15(15) . . ?
O2 S1 O1 113.93(13) . . ?
O3 S1 O1 113.48(13) . . ?
O2 S1 C30 104.36(14) . . ?
O3 S1 C30 104.25(15) . . ?
O1 S1 C30 99.79(14) . . ?
S1 O1 Ga1 140.92(13) . . ?
C1 N1 C6 122.5(2) . . ?
C1 N1 Ga1 116.3(2) . . ?
C6 N1 Ga1 121.17(17) . . ?
C3 N2 C18 121.4(4) . . ?
C3 N2 C18' 125.7(5) . . ?
C3 N2 Ga1 117.8(2) . . ?
C18 N2 Ga1 120.7(4) . . ?
C18' N2 Ga1 114.1(4) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 C4 118.4(3) . . ?
C2 C1 C4 117.9(3) . . ?
C1 C2 C3 129.1(3) . . ?
N2 C3 C2 122.4(3) . . ?
N2 C3 C5 120.0(4) . . ?
C2 C3 C5 117.7(3) . . ?
C7 C6 C11 120.7(3) . . ?
C7 C6 N1 120.0(2) . . ?
C11 C6 N1 119.1(3) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C12 119.0(3) . . ?
C6 C7 C12 122.4(3) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C10 119.5(3) . . ?
C9 C10 C11 121.9(3) . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C15 118.9(3) . . ?
C6 C11 C15 123.0(3) . . ?
C7 C12 C13 110.6(3) . . ?
C7 C12 C14 112.0(3) . . ?
C13 C12 C14 110.1(3) . . ?
C11 C15 C16 110.9(3) . . ?
C11 C15 C17 111.5(3) . . ?
C16 C15 C17 109.5(3) . . ?
N2 C18 C19 114.3(5) . . ?
N2 C18 C23 123.1(5) . . ?
C19 C18 C23 122.2(6) . . ?
C18 C19 C20 118.0(5) . . ?
C18 C19 C24 123.3(5) . . ?
C20 C19 C24 118.6(5) . . ?
C21 C20 C19 120.6(6) . . ?
C22 C21 C20 120.5(6) . . ?
C21 C22 C23 121.4(6) . . ?
C22 C23 C18 117.2(6) . . ?
C22 C23 C27 121.0(5) . . ?
C18 C23 C27 121.8(5) . . ?
C25 C24 C19 111.1(6) . . ?
C25 C24 C26 110.5(6) . . ?
C19 C24 C26 111.5(5) . . ?
C28 C27 C29 108.4(6) . . ?
C28 C27 C23 113.5(6) . . ?
C29 C27 C23 111.9(5) . . ?
C19' C18' C23' 120.7(8) . . ?
C19' C18' N2 127.7(7) . . ?
C23' C18' N2 111.3(6) . . ?
C18' C19' C20' 118.7(8) . . ?
C18' C19' C24' 123.3(6) . . ?
C20' C19' C24' 118.0(7) . . ?
C21' C20' C19' 121.1(8) . . ?
C22' C21' C20' 119.4(8) . . ?
C21' C22' C23' 121.8(8) . . ?
C22' C23' C18' 118.2(8) . . ?
C22' C23' C27' 119.7(7) . . ?
C18' C23' C27' 122.1(7) . . ?
C19' C24' C26' 113.6(8) . . ?
C19' C24' C25' 110.1(7) . . ?
C26' C24' C25' 109.9(8) . . ?
C23' C27' C29' 109.9(10) . . ?
C23' C27' C28' 112.9(8) . . ?
C29' C27' C28' 110.1(9) . . ?
F3 C30 F1 107.7(3) . . ?
F3 C30 F2 108.5(3) . . ?
F1 C30 F2 108.0(3) . . ?
F3 C30 S1 111.9(2) . . ?
F1 C30 S1 111.2(2) . . ?
F2 C30 S1 109.4(2) . . ?
F1_1 C1_1 C2_1 118.4(5) . . ?
F1_1 C1_1 C6_1 119.6(4) . . ?
C2_1 C1_1 C6_1 122.0(5) . . ?
C1_1 C2_1 C3_1 117.2(5) . . ?
C4_1 C3_1 C2_1 122.0(4) . . ?
C3_1 C4_1 C5_1 119.6(5) . . ?
C4_1 C5_1 C6_1 120.1(6) . . ?
C1_1 C6_1 C5_1 119.0(5) . . ?
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 2.6587(3) . ?
Bi1 Bi1 2.8145(2) 5_666 ?
Ga1 N1 1.925(2) . ?
Ga1 N2 1.932(2) . ?
Ga1 O1 2.0250(19) . ?
S1 O2 1.426(2) . ?
S1 O3 1.427(2) . ?
S1 O1 1.485(2) . ?
S1 C30 1.836(3) . ?
F1 C30 1.328(4) . ?
F2 C30 1.335(4) . ?
F3 C30 1.316(4) . ?
N1 C1 1.340(4) . ?
N1 C6 1.453(4) . ?
N2 C3 1.328(4) . ?
N2 C18 1.385(7) . ?
N2 C18' 1.576(10) . ?
C1 C2 1.400(5) . ?
C1 C4 1.512(5) . ?
C2 C3 1.401(5) . ?
C3 C5 1.506(5) . ?
C6 C7 1.406(4) . ?
C6 C11 1.414(4) . ?
C7 C8 1.400(5) . ?
C7 C12 1.522(4) . ?
C8 C9 1.382(5) . ?
C9 C10 1.386(6) . ?
C10 C11 1.389(5) . ?
C11 C15 1.517(5) . ?
C12 C13 1.523(5) . ?
C12 C14 1.523(5) . ?
C15 C16 1.536(5) . ?
C15 C17 1.536(5) . ?
C18 C19 1.398(7) . ?
C18 C23 1.408(7) . ?
C19 C20 1.401(7) . ?
C19 C24 1.521(8) . ?
C20 C21 1.384(8) . ?
C21 C22 1.372(8) . ?
C22 C23 1.402(8) . ?
C23 C27 1.523(9) . ?
C24 C25 1.509(11) . ?
C24 C26 1.535(8) . ?
C27 C28 1.516(9) . ?
C27 C29 1.523(10) . ?
C18' C19' 1.397(9) . ?
C18' C23' 1.417(9) . ?
C19' C20' 1.401(8) . ?
C19' C24' 1.510(11) . ?
C20' C21' 1.390(10) . ?
C21' C22' 1.375(9) . ?
C22' C23' 1.394(9) . ?
C23' C27' 1.524(13) . ?
C24' C26' 1.517(11) . ?
C24' C25' 1.536(15) . ?
C27' C29' 1.527(16) . ?
C27' C28' 1.529(17) . ?
C1_1 F1_1 1.308(5) . ?
C1_1 C2_1 1.340(6) . ?
C1_1 C6_1 1.354(7) . ?
C2_1 C3_1 1.394(9) . ?
C3_1 C4_1 1.335(10) . ?
C4_1 C5_1 1.341(8) . ?
C5_1 C6_1 1.387(7) . ?
