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#$Date: 2025-10-06 10:10:11 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/48/7134888.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_7134888
loop_
_publ_author_name
'Ding, Yi'
'Tang, Yongheng'
'Nazish, Mohd'
'Ruth, Paul Niklas'
'Wachendorf, Sophia Luisa'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
'Roesky, Herbert W.'
_publ_section_title
;
 1,2,4-Tri(tBu)cyclopentadienyl gallium (Cp'''Ga) as a
 versatile reagent for the synthesis of Lewis adducts and ionic compounds.
;
_journal_issue                   71
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13441
_journal_page_last               13444
_journal_paper_doi               10.1039/d5cc03933a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C32 H52 B, 0.5(C6 H14), Br4 Ga'
_chemical_formula_sum            'C35 H59 B Br4 Ga'
_chemical_formula_weight         879.99
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-23 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.896(4)
_cell_length_b                   13.081(3)
_cell_length_c                   35.577(9)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.1715
_cell_volume                     7694(3)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            75248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         0.585
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    4.892
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9583
_refine_ls_number_restraints     544
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+39.4865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8121
_reflns_number_total             9583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03933a2.cif
_cod_data_source_block           final
_cod_depositor_comments
'Adding full bibliography for 7134886--7134888.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7134888
_shelx_shelxl_version_number     2019/1
_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   0.313
_shelx_estimated_absorpt_t_max   0.537
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
Ga1 Ga 0.29456(2) 0.98675(3) 0.56558(2) 0.03101(11) Uani 1 1 d . . . . .
Br1 Br 0.37007(3) 1.03836(4) 0.62455(2) 0.05281(14) Uani 1 1 d . . . . .
Br2 Br 0.29962(3) 1.11590(4) 0.52110(2) 0.04532(12) Uani 1 1 d . . . . .
Br3 Br 0.16215(2) 0.96342(4) 0.57250(2) 0.04407(12) Uani 1 1 d . . . . .
Br4 Br 0.34553(3) 0.83491(4) 0.54589(2) 0.04268(12) Uani 1 1 d . . . . .
C1 C 0.3131(2) 0.4886(3) 0.66454(10) 0.0291(7) Uani 1 1 d . . . . .
C2 C 0.3531(2) 0.4110(3) 0.68986(11) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.3854(2) 0.4349(3) 0.72839(11) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.411033 0.381999 0.744808 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3819(3) 0.5318(3) 0.74374(11) 0.0351(8) Uani 1 1 d . . . . .
C5 C 0.3437(3) 0.6065(3) 0.71919(12) 0.0387(9) Uani 1 1 d . . . . .
H5 H 0.340658 0.673717 0.728922 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3094(3) 0.5877(3) 0.68069(12) 0.0365(9) Uani 1 1 d . . . . .
C7 C 0.3667(2) 0.3004(3) 0.67921(11) 0.0321(8) Uani 1 1 d . . . . .
H7 H 0.339255 0.289647 0.651782 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4577(3) 0.2780(4) 0.68301(14) 0.0426(10) Uani 1 1 d . . . . .
H8A H 0.464572 0.210682 0.672027 0.064 Uiso 1 1 calc R U . . .
H8B H 0.484465 0.278676 0.710211 0.064 Uiso 1 1 calc R U . . .
H8C H 0.481835 0.330435 0.669214 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3311(3) 0.2247(4) 0.70394(13) 0.0461(11) Uani 1 1 d . . . . .
H9A H 0.331199 0.155901 0.693029 0.069 Uiso 1 1 calc R U . . .
H9B H 0.275438 0.244626 0.704527 0.069 Uiso 1 1 calc R U . . .
H9C H 0.363747 0.224964 0.730128 0.069 Uiso 1 1 calc R U . . .
C10 C 0.4157(3) 0.5495(4) 0.78641(12) 0.0401(10) Uani 1 1 d . . . . .
H10 H 0.466090 0.507779 0.793634 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4382(3) 0.6590(4) 0.79672(12) 0.0435(10) Uani 1 1 d . . . . .
H11A H 0.464191 0.663164 0.823975 0.065 Uiso 1 1 calc R U . . .
H11B H 0.389332 0.701382 0.791822 0.065 Uiso 1 1 calc R U . . .
H11C H 0.475705 0.683504 0.781071 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3556(3) 0.5088(4) 0.80946(13) 0.0488(11) Uani 1 1 d . . . . .
H12A H 0.378262 0.516744 0.836962 0.073 Uiso 1 1 calc R U . . .
H12B H 0.345066 0.436305 0.803531 0.073 Uiso 1 1 calc R U . . .
H12C H 0.304865 0.547280 0.802675 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2719(4) 0.6797(4) 0.65793(14) 0.0584(15) Uani 1 1 d . . . . .
H13A H 0.239611 0.654224 0.632929 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2139(5) 0.7385(5) 0.67838(17) 0.097(3) Uani 1 1 d . . . . .
H14A H 0.172477 0.691705 0.683899 0.146 Uiso 1 1 calc R U . . .
H14B H 0.244462 0.767246 0.702486 0.146 Uiso 1 1 calc R U . . .
H14C H 0.187962 0.793909 0.661763 0.146 Uiso 1 1 calc R U . . .
C15 C 0.3362(5) 0.7494(5) 0.64908(18) 0.094(3) Uani 1 1 d . . . . .
H15A H 0.310793 0.808377 0.634363 0.140 Uiso 1 1 calc R U . . .
H15B H 0.370626 0.773133 0.673127 0.140 Uiso 1 1 calc R U . . .
H15C H 0.369301 0.712351 0.633965 0.140 Uiso 1 1 calc R U . . .
B1 B 0.2768(3) 0.4680(3) 0.62030(12) 0.0290(8) Uani 1 1 d . . . . .
C17 C 0.1903(2) 0.5073(3) 0.58221(10) 0.0277(7) Uani 1 1 d D . . . .
C18 C 0.2691(2) 0.5404(3) 0.57797(10) 0.0290(7) Uani 1 1 d . . . . .
H18 H 0.283793 0.609611 0.574989 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2772(2) 0.3692(3) 0.58668(10) 0.0268(7) Uani 1 1 d . . . . .
H20 H 0.297884 0.301503 0.589901 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1959(2) 0.3984(3) 0.58907(10) 0.0260(7) Uani 1 1 d D . . . .
C21 C 0.1348(2) 0.3160(3) 0.59511(11) 0.0305(8) Uani 1 1 d D . . . .
C22 C 0.0986(3) 0.2712(4) 0.55493(12) 0.0415(10) Uani 1 1 d D . . . .
H22A H 0.059579 0.217437 0.557393 0.062 Uiso 1 1 calc R U . . .
H22B H 0.142089 0.242240 0.543796 0.062 Uiso 1 1 calc R U . . .
H22C H 0.071240 0.325526 0.538174 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1775(3) 0.2291(3) 0.62033(15) 0.0451(11) Uani 1 1 d D . . . .
H23A H 0.137731 0.177124 0.623685 0.068 Uiso 1 1 calc R U . . .
H23B H 0.203693 0.256359 0.645483 0.068 Uiso 1 1 calc R U . . .
H23C H 0.218385 0.198164 0.607950 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0674(3) 0.3524(4) 0.61489(13) 0.0426(10) Uani 1 1 d D . . . .
H24A H 0.032578 0.294434 0.618064 0.064 Uiso 1 1 calc R U . . .
H24B H 0.035116 0.405016 0.599108 0.064 Uiso 1 1 calc R U . . .
H24C H 0.091371 0.380908 0.640138 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1186(2) 0.5829(3) 0.57693(11) 0.0330(8) Uani 1 1 d D . . . .
C26 C 0.0537(2) 0.5418(3) 0.54290(13) 0.0392(9) Uani 1 1 d D . . . .
H26A H 0.009466 0.591318 0.536548 0.059 Uiso 1 1 calc R U . . .
H26B H 0.032560 0.476601 0.550176 0.059 Uiso 1 1 calc R U . . .
H26C H 0.078208 0.531489 0.520501 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0824(3) 0.5999(4) 0.61271(14) 0.0504(12) Uani 1 1 d D . . . .
H27A H 0.082960 0.673101 0.618691 0.076 Uiso 1 1 calc R U . . .
H27B H 0.114629 0.562809 0.634536 0.076 Uiso 1 1 calc R U . . .
H27C H 0.026604 0.574744 0.607715 0.076 Uiso 1 1 calc R U . . .
C28 C 0.1437(3) 0.6868(3) 0.56291(13) 0.0384(9) Uani 1 1 d D . . . .
H28A H 0.096209 0.731562 0.556755 0.058 Uiso 1 1 calc R U . . .
H28B H 0.166137 0.676830 0.539892 0.058 Uiso 1 1 calc R U . . .
H28C H 0.184566 0.718350 0.583135 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3219(2) 0.4560(3) 0.57883(10) 0.0289(7) Uani 1 1 d D . . . .
C29 C 0.4096(2) 0.4589(3) 0.57443(11) 0.0356(8) Uani 1 1 d D U . . .
C30A C 0.4448(3) 0.3528(4) 0.57775(17) 0.0453(12) Uani 0.887(6) 1 d D U P A 1
H30A H 0.501180 0.355646 0.574870 0.068 Uiso 0.887(6) 1 calc R U P A 1
H30B H 0.442475 0.324306 0.602976 0.068 Uiso 0.887(6) 1 calc R U P A 1
H30C H 0.413557 0.309367 0.557566 0.068 Uiso 0.887(6) 1 calc R U P A 1
C31A C 0.4093(3) 0.5061(5) 0.53502(14) 0.0490(13) Uani 0.887(6) 1 d D U P A 1
H31A H 0.386044 0.574942 0.533904 0.074 Uiso 0.887(6) 1 calc R U P A 1
H31B H 0.464817 0.510028 0.530958 0.074 Uiso 0.887(6) 1 calc R U P A 1
H31C H 0.376710 0.463481 0.514960 0.074 Uiso 0.887(6) 1 calc R U P A 1
C32A C 0.4589(3) 0.5305(4) 0.60535(14) 0.0393(11) Uani 0.887(6) 1 d D U P A 1
H32A H 0.435003 0.599012 0.602667 0.059 Uiso 0.887(6) 1 calc R U P A 1
H32B H 0.457874 0.503550 0.630956 0.059 Uiso 0.887(6) 1 calc R U P A 1
H32C H 0.514950 0.534035 0.601992 0.059 Uiso 0.887(6) 1 calc R U P A 1
C30B C 0.4684(14) 0.412(2) 0.6088(6) 0.039(5) Uani 0.113(6) 1 d D U P A 2
H30D H 0.447939 0.345281 0.614936 0.058 Uiso 0.113(6) 1 calc R U P A 2
H30E H 0.521663 0.403299 0.602295 0.058 Uiso 0.113(6) 1 calc R U P A 2
H30F H 0.473271 0.457385 0.631052 0.058 Uiso 0.113(6) 1 calc R U P A 2
C31B C 0.4170(16) 0.385(2) 0.5400(7) 0.036(4) Uani 0.113(6) 1 d D U P A 2
H31D H 0.399751 0.316306 0.545476 0.054 Uiso 0.113(6) 1 calc R U P A 2
H31E H 0.382520 0.410612 0.516274 0.054 Uiso 0.113(6) 1 calc R U P A 2
H31F H 0.473374 0.383356 0.537033 0.054 Uiso 0.113(6) 1 calc R U P A 2
C32B C 0.4376(17) 0.5629(14) 0.5632(9) 0.040(5) Uani 0.113(6) 1 d D U P A 2
H32D H 0.494347 0.558703 0.560928 0.061 Uiso 0.113(6) 1 calc R U P A 2
H32E H 0.404258 0.583891 0.538493 0.061 Uiso 0.113(6) 1 calc R U P A 2
H32F H 0.432259 0.613284 0.582918 0.061 Uiso 0.113(6) 1 calc R U P A 2
C33A C 0.1592(11) 0.4388(17) 0.7279(9) 0.054(4) Uani 0.330(7) 1 d D U P B -1
H33A H 0.209784 0.418426 0.745061 0.081 Uiso 0.330(7) 1 calc R U P B -1
H33B H 0.148443 0.393318 0.705498 0.081 Uiso 0.330(7) 1 calc R U P B -1
H33C H 0.163850 0.509348 0.719341 0.081 Uiso 0.330(7) 1 calc R U P B -1
C34A C 0.0904(10) 0.4314(15) 0.7490(5) 0.066(3) Uani 0.330(7) 1 d D U P B -1
H34A H 0.100491 0.477028 0.771709 0.079 Uiso 0.330(7) 1 calc R U P B -1
H34B H 0.085013 0.360463 0.757802 0.079 Uiso 0.330(7) 1 calc R U P B -1
C35A C 0.0133(11) 0.4642(16) 0.7206(5) 0.072(3) Uani 0.330(7) 1 d D U P B -1
H35A H 0.018133 0.538022 0.715460 0.086 Uiso 0.330(7) 1 calc R U P B -1
H35B H 0.012262 0.427752 0.696143 0.086 Uiso 0.330(7) 1 calc R U P B -1
C36A C -0.0643(11) 0.4482(17) 0.7310(6) 0.071(3) Uani 0.330(7) 1 d D U P B -1
H36A H -0.078047 0.374923 0.726866 0.085 Uiso 0.330(7) 1 calc R U P B -1
H36B H -0.105060 0.487275 0.712545 0.085 Uiso 0.330(7) 1 calc R U P B -1
C37A C -0.0748(13) 0.476(2) 0.7708(6) 0.073(4) Uani 0.330(7) 1 d D U P B -1
H37A H -0.043827 0.426416 0.789367 0.087 Uiso 0.330(7) 1 calc R U P B -1
H37B H -0.051834 0.544438 0.777449 0.087 Uiso 0.330(7) 1 calc R U P B -1
C38A C -0.1612(15) 0.475(2) 0.7748(10) 0.078(5) Uani 0.330(7) 1 d D U P B -1
H38A H -0.164245 0.493149 0.801142 0.117 Uiso 0.330(7) 1 calc R U P B -1
H38B H -0.192044 0.524538 0.756904 0.117 Uiso 0.330(7) 1 calc R U P B -1
H38C H -0.184033 0.406442 0.768830 0.117 Uiso 0.330(7) 1 calc R U P B -1
C33B C 0.161(2) 0.449(4) 0.7443(14) 0.071(6) Uani 0.170(7) 1 d D U P B -2
H33D H 0.199305 0.436858 0.727536 0.107 Uiso 0.170(7) 1 calc R U P B -2
H33E H 0.186741 0.489437 0.766499 0.107 Uiso 0.170(7) 1 calc R U P B -2
H33F H 0.143706 0.382752 0.753072 0.107 Uiso 0.170(7) 1 calc R U P B -2
C34B C 0.088(2) 0.505(3) 0.7224(10) 0.068(4) Uani 0.170(7) 1 d D U P B -2
H34C H 0.061972 0.464065 0.699781 0.082 Uiso 0.170(7) 1 calc R U P B -2
H34D H 0.105168 0.571147 0.713258 0.082 Uiso 0.170(7) 1 calc R U P B -2
C35B C 0.0309(19) 0.521(3) 0.7489(11) 0.069(3) Uani 0.170(7) 1 d D U P B -2
H35C H 0.063815 0.519646 0.775406 0.083 Uiso 0.170(7) 1 calc R U P B -2
H35D H 0.010134 0.591818 0.744395 0.083 Uiso 0.170(7) 1 calc R U P B -2
C36B C -0.038(2) 0.457(3) 0.7489(11) 0.069(3) Uani 0.170(7) 1 d D U P B -2
H36C H -0.021381 0.385897 0.745299 0.082 Uiso 0.170(7) 1 calc R U P B -2
H36D H -0.079650 0.475487 0.726070 0.082 Uiso 0.170(7) 1 calc R U P B -2
C37B C -0.078(2) 0.459(4) 0.7833(10) 0.070(4) Uani 0.170(7) 1 d D U P B -2
H37C H -0.041919 0.425196 0.805466 0.084 Uiso 0.170(7) 1 calc R U P B -2
H37D H -0.086665 0.530089 0.790535 0.084 Uiso 0.170(7) 1 calc R U P B -2
C38B C -0.157(2) 0.403(4) 0.7741(16) 0.079(6) Uani 0.170(7) 1 d D U P B -2
H38D H -0.182588 0.404544 0.796502 0.118 Uiso 0.170(7) 1 calc R U P B -2
H38E H -0.192955 0.436899 0.752373 0.118 Uiso 0.170(7) 1 calc R U P B -2
H38F H -0.148292 0.332202 0.767276 0.118 Uiso 0.170(7) 1 calc R U P B -2
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
Br1 Ga1 Br3 107.74(3) . . ?
Br1 Ga1 Br2 108.24(3) . . ?
Br3 Ga1 Br2 109.81(3) . . ?
Br1 Ga1 Br4 110.59(3) . . ?
Br3 Ga1 Br4 110.12(3) . . ?
Br2 Ga1 Br4 110.28(3) . . ?
C6 C1 C2 116.5(3) . . ?
C6 C1 B1 120.9(3) . . ?
C2 C1 B1 122.6(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C7 114.0(3) . . ?
C1 C2 C7 126.3(3) . . ?
C4 C3 C2 123.3(4) . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C10 123.6(4) . . ?
C3 C4 C10 119.5(4) . . ?
C4 C5 C6 122.9(4) . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 C13 115.4(4) . . ?
C1 C6 C13 123.8(4) . . ?
C2 C7 C9 112.0(3) . . ?
C2 C7 C8 110.9(3) . . ?
C9 C7 C8 109.3(4) . . ?
C11 C10 C4 114.2(4) . . ?
C11 C10 C12 111.3(4) . . ?
C4 C10 C12 109.1(4) . . ?
C15 C13 C6 110.7(5) . . ?
C15 C13 C14 110.7(6) . . ?
C6 C13 C14 112.4(5) . . ?
C1 B1 C18 134.4(3) . . ?
C1 B1 C20 137.9(3) . . ?
C18 B1 C20 79.9(3) . . ?
C1 B1 C19 133.1(3) . . ?
C18 B1 C19 46.8(2) . . ?
C20 B1 C19 47.1(2) . . ?
C1 B1 C16 141.1(3) . . ?
C18 B1 C16 80.4(2) . . ?
C20 B1 C16 47.58(19) . . ?
C19 B1 C16 81.2(2) . . ?
C1 B1 C17 139.7(3) . . ?
C18 B1 C17 46.9(2) . . ?
C20 B1 C17 79.6(2) . . ?
C19 B1 C17 80.1(2) . . ?
C16 B1 C17 46.40(19) . . ?
C18 C17 C16 106.5(3) . . ?
C18 C17 C25 120.9(3) . . ?
C16 C17 C25 132.5(3) . . ?
C18 C17 B1 63.3(2) . . ?
C16 C17 B1 65.6(2) . . ?
C25 C17 B1 138.4(3) . . ?
C19 C18 C17 110.8(3) . . ?
C19 C18 B1 68.1(3) . . ?
C17 C18 B1 69.8(3) . . ?
C19 C20 C16 110.5(3) . . ?
C19 C20 B1 67.9(3) . . ?
C16 C20 B1 68.2(2) . . ?
C20 C16 C17 106.4(3) . . ?
C20 C16 C21 119.8(3) . . ?
C17 C16 C21 133.7(3) . . ?
C20 C16 B1 64.2(2) . . ?
C17 C16 B1 68.0(2) . . ?
C21 C16 B1 135.0(3) . . ?
C24 C21 C23 105.4(3) . . ?
C24 C21 C16 115.5(3) . . ?
C23 C21 C16 110.6(3) . . ?
C24 C21 C22 110.6(3) . . ?
C23 C21 C22 107.9(4) . . ?
C16 C21 C22 106.5(3) . . ?
C28 C25 C27 108.9(4) . . ?
C28 C25 C17 110.2(3) . . ?
C27 C25 C17 115.3(3) . . ?
C28 C25 C26 104.5(3) . . ?
C27 C25 C26 111.0(4) . . ?
C17 C25 C26 106.4(3) . . ?
C18 C19 C20 105.6(3) . . ?
C18 C19 C29 126.9(4) . . ?
C20 C19 C29 127.4(4) . . ?
C18 C19 B1 65.1(3) . . ?
C20 C19 B1 65.0(2) . . ?
C29 C19 B1 131.9(3) . . ?
C30A C29 C19 110.2(3) . . ?
C32B C29 C19 114.3(11) . . ?
C30A C29 C31A 111.8(4) . . ?
C19 C29 C31A 106.5(3) . . ?
C32B C29 C30B 112.5(14) . . ?
C19 C29 C30B 113.1(11) . . ?
C30A C29 C32A 110.8(4) . . ?
C19 C29 C32A 109.5(3) . . ?
C31A C29 C32A 107.9(4) . . ?
C32B C29 C31B 105.2(14) . . ?
C19 C29 C31B 107.3(10) . . ?
C30B C29 C31B 103.3(13) . . ?
C33A C34A C35A 106.9(17) . . ?
C36A C35A C34A 118.9(14) . . ?
C35A C36A C37A 119.6(16) . . ?
C38A C37A C36A 113.2(19) . . ?
C33B C34B C35B 108(2) . . ?
C36B C35B C34B 123(3) . . ?
C35B C36B C37B 119(3) . . ?
C38B C37B C36B 110(2) . . ?
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
Ga1 Br1 2.3195(8) . ?
Ga1 Br3 2.3208(8) . ?
Ga1 Br2 2.3283(8) . ?
Ga1 Br4 2.3295(7) . ?
C1 C6 1.425(6) . ?
C1 C2 1.431(5) . ?
C1 B1 1.590(5) . ?
C2 C3 1.402(5) . ?
C2 C7 1.525(5) . ?
C3 C4 1.387(6) . ?
C4 C5 1.379(6) . ?
C4 C10 1.525(6) . ?
C5 C6 1.395(6) . ?
C6 C13 1.514(6) . ?
C7 C9 1.528(6) . ?
C7 C8 1.543(6) . ?
C10 C11 1.507(7) . ?
C10 C12 1.526(7) . ?
C13 C15 1.501(10) . ?
C13 C14 1.542(9) . ?
B1 C18 1.762(6) . ?
B1 C20 1.762(6) . ?
B1 C19 1.802(6) . ?
B1 C16 1.817(5) . ?
B1 C17 1.850(5) . ?
C17 C18 1.438(5) . ?
C17 C16 1.445(5) . ?
C17 C25 1.545(5) . ?
C18 C19 1.416(6) . ?
C20 C19 1.423(5) . ?
C20 C16 1.445(5) . ?
C16 C21 1.539(5) . ?
C21 C24 1.532(5) . ?
C21 C23 1.534(5) . ?
C21 C22 1.549(5) . ?
C25 C28 1.537(6) . ?
C25 C27 1.538(5) . ?
C25 C26 1.552(5) . ?
C19 C29 1.523(5) . ?
C29 C30A 1.505(6) . ?
C29 C32B 1.521(13) . ?
C29 C31A 1.531(6) . ?
C29 C30B 1.535(13) . ?
C29 C32A 1.549(6) . ?
C29 C31B 1.582(13) . ?
C33A C34A 1.51(2) . ?
C34A C35A 1.536(18) . ?
C35A C36A 1.45(2) . ?
C36A C37A 1.507(19) . ?
C37A C38A 1.496(19) . ?
C33B C34B 1.50(2) . ?
C34B C35B 1.51(2) . ?
C35B C36B 1.43(3) . ?
C36B C37B 1.51(2) . ?
C37B C38B 1.50(2) . ?
