# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rigid
_database_code_depnum_ccdc_archive 'CCDC 2372925'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H29 B0.91 F15 Ga1.09, 0.5(C6 H6)'
_chemical_formula_sum            'C38 H32 B0.91 F15 Ga1.09'
_chemical_formula_weight         859.62

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.030(2)
_cell_length_b                   12.141(2)
_cell_length_c                   15.017(3)
_cell_angle_alpha                77.99(2)
_cell_angle_beta                 80.13(3)
_cell_angle_gamma                78.22(2)
_cell_volume                     1735.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8126
_cell_measurement_theta_min      2.356
_cell_measurement_theta_max      27.1845

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             867
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3921
_exptl_absorpt_correction_T_max  0.4302
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21726
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.399
_diffrn_reflns_theta_max         27.210
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7711
_reflns_number_gt                6722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+0.7948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7711
_refine_ls_number_parameters     725
_refine_ls_number_restraints     1635
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.75035(2) 0.18885(2) 0.76472(2) 0.01468(6) Uani 1 1 d . . . . .
C19 C 0.88227(17) 0.04881(13) 0.84698(11) 0.0146(3) Uani 1 1 d . . . . .
C20 C 0.93427(17) 0.15478(13) 0.84144(11) 0.0137(3) Uani 1 1 d . . . . .
C21 C 0.82606(17) 0.22906(13) 0.88685(11) 0.0138(3) Uani 1 1 d . . . . .
H21 H 0.831597 0.304167 0.893227 0.017 Uiso 1 1 calc R U . . .
C22 C 0.70948(17) 0.17544(13) 0.92104(11) 0.0138(3) Uani 1 1 d . . . . .
C23 C 0.74501(17) 0.06533(13) 0.89601(11) 0.0145(3) Uani 1 1 d . . . . .
H23 H 0.686187 0.010094 0.909762 0.017 Uiso 1 1 calc R U . . .
C24 C 0.94976(17) -0.07025(13) 0.82448(12) 0.0164(3) Uani 1 1 d . . . . .
C25 C 1.02380(19) -0.13583(14) 0.90708(12) 0.0214(4) Uani 1 1 d . . . . .
H25A H 1.070486 -0.211412 0.894827 0.032 Uiso 1 1 calc R U . . .
H25B H 0.956322 -0.144790 0.962429 0.032 Uiso 1 1 calc R U . . .
H25C H 1.091546 -0.092889 0.916361 0.032 Uiso 1 1 calc R U . . .
C26 C 1.05067(18) -0.07056(14) 0.73534(12) 0.0195(4) Uani 1 1 d . . . . .
H26A H 1.004233 -0.025943 0.683580 0.029 Uiso 1 1 calc R U . . .
H26B H 1.083090 -0.149408 0.725376 0.029 Uiso 1 1 calc R U . . .
H26C H 1.129175 -0.036516 0.740104 0.029 Uiso 1 1 calc R U . . .
C27 C 0.83845(19) -0.13648(14) 0.81538(14) 0.0245(4) Uani 1 1 d . . . . .
H27A H 0.783774 -0.092355 0.767459 0.037 Uiso 1 1 calc R U . . .
H27B H 0.778435 -0.148515 0.874045 0.037 Uiso 1 1 calc R U . . .
H27C H 0.882366 -0.210656 0.798843 0.037 Uiso 1 1 calc R U . . .
C28 C 1.07207(16) 0.19322(13) 0.79912(11) 0.0145(3) Uani 1 1 d . . . . .
C29 C 1.19416(17) 0.10829(15) 0.83738(12) 0.0191(4) Uani 1 1 d . . . . .
H29A H 1.199420 0.034090 0.819691 0.029 Uiso 1 1 calc R U . . .
H29B H 1.181180 0.099173 0.904531 0.029 Uiso 1 1 calc R U . . .
H29C H 1.279581 0.137578 0.812278 0.029 Uiso 1 1 calc R U . . .
C30 C 1.07538(18) 0.30900(14) 0.82459(12) 0.0190(4) Uani 1 1 d . . . . .
H30A H 1.164938 0.331393 0.800194 0.029 Uiso 1 1 calc R U . . .
H30B H 1.060650 0.302096 0.891594 0.029 Uiso 1 1 calc R U . . .
H30C H 1.002677 0.367191 0.798182 0.029 Uiso 1 1 calc R U . . .
C31 C 1.09106(17) 0.21084(14) 0.69335(12) 0.0176(3) Uani 1 1 d . . . . .
H31A H 1.015841 0.268962 0.670013 0.026 Uiso 1 1 calc R U . . .
H31B H 1.090484 0.138583 0.674175 0.026 Uiso 1 1 calc R U . . .
H31C H 1.178944 0.236179 0.668633 0.026 Uiso 1 1 calc R U . . .
C32 C 0.57563(17) 0.22289(13) 0.97561(11) 0.0144(3) Uani 1 1 d . . . . .
C33 C 0.56324(18) 0.14839(14) 1.07212(12) 0.0195(4) Uani 1 1 d . . . . .
H33A H 0.561891 0.069548 1.066794 0.029 Uiso 1 1 calc R U . . .
H33B H 0.477988 0.178419 1.108666 0.029 Uiso 1 1 calc R U . . .
H33C H 0.641954 0.149811 1.102291 0.029 Uiso 1 1 calc R U . . .
C34 C 0.57376(19) 0.34655(14) 0.98523(13) 0.0218(4) Uani 1 1 d . . . . .
H34A H 0.580911 0.394792 0.924156 0.033 Uiso 1 1 calc R U . . .
H34B H 0.651570 0.349173 1.015828 0.033 Uiso 1 1 calc R U . . .
H34C H 0.487616 0.374673 1.021847 0.033 Uiso 1 1 calc R U . . .
C35 C 0.45271(18) 0.21935(16) 0.92867(13) 0.0220(4) Uani 1 1 d . . . . .
H35A H 0.459170 0.267675 0.867616 0.033 Uiso 1 1 calc R U . . .
H35B H 0.367191 0.247648 0.965822 0.033 Uiso 1 1 calc R U . . .
H35C H 0.453194 0.140448 0.922577 0.033 Uiso 1 1 calc R U . . .
C36 C -0.1182(2) 0.53861(16) 0.95869(14) 0.0289(4) Uani 1 1 d . . . . .
H36 H -0.199425 0.565199 0.930370 0.035 Uiso 1 1 calc R U . . .
C37 C 0.0084(2) 0.55286(15) 0.90878(14) 0.0277(4) Uani 1 1 d . . . . .
H37 H 0.014264 0.589072 0.846081 0.033 Uiso 1 1 calc R U . . .
C38 C 0.1264(2) 0.51437(16) 0.95018(14) 0.0285(4) Uani 1 1 d . . . . .
H38 H 0.213271 0.524371 0.915916 0.034 Uiso 1 1 calc R U . . .
B1A B 0.6548(14) 0.2882(13) 0.6482(8) 0.0128(10) Uani 0.9076(10) 1 d . U P A 1
F1A F 0.5595(3) 0.06487(18) 0.74879(13) 0.0209(4) Uani 0.9076(10) 1 d . U P A 1
F2A F 0.4075(2) -0.04838(15) 0.68471(12) 0.0247(4) Uani 0.9076(10) 1 d . U P A
1
F3A F 0.30957(17) 0.03654(13) 0.52123(12) 0.0283(3) Uani 0.9076(10) 1 d . U P A
1
F4A F 0.37655(16) 0.23611(13) 0.41886(10) 0.0300(3) Uani 0.9076(10) 1 d . U P A
1
F5A F 0.53305(15) 0.35073(12) 0.48087(10) 0.0227(3) Uani 0.9076(10) 1 d . U P A
1
C1A C 0.5558(2) 0.21414(16) 0.61737(14) 0.0148(4) Uani 0.9076(10) 1 d . U P A 1
C2A C 0.5180(2) 0.11192(17) 0.66506(14) 0.0156(4) Uani 0.9076(10) 1 d . U P A 1
C3A C 0.4385(2) 0.05113(17) 0.63443(15) 0.0186(4) Uani 0.9076(10) 1 d . U P A 1
C4A C 0.3893(2) 0.09283(18) 0.55119(15) 0.0204(4) Uani 0.9076(10) 1 d . U P A 1
C5A C 0.4237(2) 0.19446(18) 0.50013(14) 0.0205(4) Uani 0.9076(10) 1 d . U P A 1
C6A C 0.5050(2) 0.25095(16) 0.53315(14) 0.0176(4) Uani 0.9076(10) 1 d . U P A 1
F6A F 0.7771(2) 0.4404(2) 0.7201(2) 0.0193(4) Uani 0.9076(10) 1 d . U P A 1
F7A F 0.6534(2) 0.6314(2) 0.7843(2) 0.0253(5) Uani 0.9076(10) 1 d . U P A 1
F8A F 0.3772(3) 0.70510(19) 0.7824(2) 0.0287(5) Uani 0.9076(10) 1 d . U P A 1
F9A F 0.2296(2) 0.58180(19) 0.7185(2) 0.0265(4) Uani 0.9076(10) 1 d . U P A 1
F10A F 0.3476(3) 0.3908(2) 0.6582(2) 0.0217(5) Uani 0.9076(10) 1 d . U P A 1
C7A C 0.5706(3) 0.40464(18) 0.68548(19) 0.0146(4) Uani 0.9076(10) 1 d . U P A 1
C8A C 0.6403(2) 0.4728(2) 0.71935(19) 0.0164(4) Uani 0.9076(10) 1 d . U P A 1
C9A C 0.5799(3) 0.5712(2) 0.75221(19) 0.0184(5) Uani 0.9076(10) 1 d . U P A 1
C10A C 0.4399(3) 0.60841(19) 0.75218(19) 0.0202(5) Uani 0.9076(10) 1 d . U P A
1
C11A C 0.3654(2) 0.54522(19) 0.71994(18) 0.0186(5) Uani 0.9076(10) 1 d . U P A
1
C12A C 0.4304(3) 0.44600(19) 0.68807(19) 0.0170(5) Uani 0.9076(10) 1 d . U P A
1
F11A F 0.8455(2) 0.10620(14) 0.58359(11) 0.0204(4) Uani 0.9076(10) 1 d . U P A
1
F12A F 1.0547(2) 0.11857(15) 0.44675(14) 0.0251(4) Uani 0.9076(10) 1 d . U P A
1
F13A F 1.1041(2) 0.32677(18) 0.35003(14) 0.0279(4) Uani 0.9076(10) 1 d . U P A
1
F14A F 0.9449(3) 0.52037(16) 0.39759(16) 0.0246(4) Uani 0.9076(10) 1 d . U P A
1
F15A F 0.7377(3) 0.51146(15) 0.53280(18) 0.0206(4) Uani 0.9076(10) 1 d . U P A
1
C13A C 0.7806(2) 0.30744(18) 0.56588(14) 0.0148(4) Uani 0.9076(10) 1 d . U P A
1
C14A C 0.8666(2) 0.21173(18) 0.53770(14) 0.0162(4) Uani 0.9076(10) 1 d . U P A
1
C15A C 0.9746(2) 0.21485(18) 0.46817(15) 0.0178(4) Uani 0.9076(10) 1 d . U P A
1
C16A C 1.0018(2) 0.3197(2) 0.42016(15) 0.0190(4) Uani 0.9076(10) 1 d . U P A 1
C17A C 0.9198(3) 0.41794(18) 0.44431(15) 0.0176(5) Uani 0.9076(10) 1 d . U P A
1
C18A C 0.8131(2) 0.41064(18) 0.51520(15) 0.0152(4) Uani 0.9076(10) 1 d . U P A
1
Ga2B Ga 0.6428(13) 0.2906(13) 0.6368(8) 0.0128(10) Uani 0.0924(10) 1 d . U P A
2
F1B F 0.547(2) 0.0491(15) 0.7443(10) 0.022(4) Uani 0.0924(10) 1 d G U P A 2
F2B F 0.398(2) -0.0757(10) 0.6893(10) 0.031(4) Uani 0.0924(10) 1 d G U P A 2
F3B F 0.2911(14) -0.0029(9) 0.5275(9) 0.026(3) Uani 0.0924(10) 1 d G U P A 2
F4B F 0.3456(12) 0.1968(9) 0.4175(7) 0.030(3) Uani 0.0924(10) 1 d G U P A 2
F5B F 0.4985(12) 0.3229(8) 0.4702(8) 0.018(3) Uani 0.0924(10) 1 d G U P A 2
C1B C 0.5321(14) 0.1928(10) 0.6092(8) 0.015(2) Uani 0.0924(10) 1 d G U P A 2
C2B C 0.5005(16) 0.0902(11) 0.6614(8) 0.017(2) Uani 0.0924(10) 1 d G U P A 2
C3B C 0.4230(14) 0.0231(9) 0.6352(8) 0.017(2) Uani 0.0924(10) 1 d G U P A 2
C4B C 0.3693(11) 0.0592(7) 0.5529(7) 0.018(2) Uani 0.0924(10) 1 d G U P A 2
C5B C 0.3972(8) 0.1608(7) 0.4976(6) 0.019(2) Uani 0.0924(10) 1 d G U P A 2
C6B C 0.4768(9) 0.2238(7) 0.5260(7) 0.015(2) Uani 0.0924(10) 1 d G U P A 2
F6B F 0.7570(18) 0.460(2) 0.726(2) 0.017(4) Uani 0.0924(10) 1 d G U P A 2
F7B F 0.632(2) 0.648(2) 0.792(2) 0.027(4) Uani 0.0924(10) 1 d G U P A 2
F8B F 0.359(2) 0.7265(17) 0.785(2) 0.025(4) Uani 0.0924(10) 1 d G U P A 2
F9B F 0.2097(19) 0.6063(18) 0.717(2) 0.027(4) Uani 0.0924(10) 1 d G U P A 2
F10B F 0.333(3) 0.4149(18) 0.652(2) 0.021(4) Uani 0.0924(10) 1 d G U P A 2
C7B C 0.550(2) 0.4264(15) 0.6867(17) 0.014(2) Uani 0.0924(10) 1 d G U P A 2
C8B C 0.6196(18) 0.4916(16) 0.7228(17) 0.015(2) Uani 0.0924(10) 1 d G U P A 2
C9B C 0.5581(19) 0.5901(15) 0.7571(16) 0.017(2) Uani 0.0924(10) 1 d G U P A 2
C10B C 0.4192(19) 0.6299(14) 0.7546(15) 0.017(2) Uani 0.0924(10) 1 d G U P A 2
C11B C 0.3445(18) 0.5685(13) 0.7195(15) 0.017(2) Uani 0.0924(10) 1 d G U P A 2
C12B C 0.410(2) 0.4700(14) 0.6874(16) 0.016(2) Uani 0.0924(10) 1 d G U P A 2
F11B F 0.8687(19) 0.1086(12) 0.5542(10) 0.019(3) Uani 0.0924(10) 1 d G U P A 2
F12B F 1.0824(17) 0.1297(13) 0.4243(12) 0.026(4) Uani 0.0924(10) 1 d G U P A 2
F13B F 1.1304(19) 0.3402(16) 0.3337(13) 0.026(4) Uani 0.0924(10) 1 d G U P A 2
F14B F 0.962(3) 0.5318(12) 0.3820(15) 0.025(4) Uani 0.0924(10) 1 d G U P A 2
F15B F 0.748(3) 0.5130(13) 0.5149(16) 0.024(5) Uani 0.0924(10) 1 d G U P A 2
C13B C 0.7973(17) 0.3105(13) 0.5424(10) 0.014(2) Uani 0.0924(10) 1 d G U P A 2
C14B C 0.8873(14) 0.2170(12) 0.5144(7) 0.016(2) Uani 0.0924(10) 1 d G U P A 2
C15B C 0.9994(13) 0.2245(12) 0.4466(8) 0.016(2) Uani 0.0924(10) 1 d G U P A 2
C16B C 1.0249(15) 0.3311(13) 0.4010(9) 0.017(2) Uani 0.0924(10) 1 d G U P A 2
C17B C 0.9388(19) 0.4279(11) 0.4259(11) 0.017(3) Uani 0.0924(10) 1 d G U P A 2
C18B C 0.830(2) 0.4159(12) 0.4948(11) 0.015(3) Uani 0.0924(10) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 B1A 2.158(12) . ?
Ga1 C23 2.2148(17) . ?
Ga1 C19 2.2215(17) . ?
Ga1 C20 2.2627(17) . ?
Ga1 C21 2.2760(17) . ?
Ga1 C22 2.2898(17) . ?
Ga1 Ga2B 2.358(11) . ?
C19 C23 1.442(2) . ?
C19 C20 1.466(2) . ?
C19 C24 1.545(2) . ?
C20 C21 1.435(2) . ?
C20 C28 1.540(2) . ?
C21 C22 1.421(2) . ?
C22 C23 1.423(2) . ?
C22 C32 1.520(2) . ?
C24 C26 1.534(2) . ?
C24 C27 1.541(2) . ?
C24 C25 1.545(2) . ?
C28 C30 1.540(2) . ?
C28 C29 1.540(2) . ?
C28 C31 1.541(2) . ?
C32 C35 1.533(2) . ?
C32 C34 1.534(2) . ?
C32 C33 1.540(2) . ?
C36 C38 1.382(3) 2_567 ?
C36 C37 1.384(3) . ?
C37 C38 1.382(3) . ?
B1A C13A 1.625(14) . ?
B1A C1A 1.644(14) . ?
B1A C7A 1.645(15) . ?
F1A C2A 1.365(2) . ?
F2A C3A 1.349(2) . ?
F3A C4A 1.336(2) . ?
F4A C5A 1.346(2) . ?
F5A C6A 1.353(2) . ?
C1A C2A 1.388(3) . ?
C1A C6A 1.397(3) . ?
C2A C3A 1.378(3) . ?
C3A C4A 1.381(3) . ?
C4A C5A 1.385(3) . ?
C5A C6A 1.375(3) . ?
F6A C8A 1.349(2) . ?
F7A C9A 1.342(2) . ?
F8A C10A 1.343(2) . ?
F9A C11A 1.346(2) . ?
F10A C12A 1.350(2) . ?
C7A C12A 1.390(3) . ?
C7A C8A 1.402(3) . ?
C8A C9A 1.372(3) . ?
C9A C10A 1.385(3) . ?
C10A C11A 1.376(3) . ?
C11A C12A 1.385(3) . ?
F11A C14A 1.362(2) . ?
F12A C15A 1.342(2) . ?
F13A C16A 1.340(2) . ?
F14A C17A 1.344(2) . ?
F15A C18A 1.352(2) . ?
C13A C18A 1.393(3) . ?
C13A C14A 1.394(3) . ?
C14A C15A 1.371(3) . ?
C15A C16A 1.382(3) . ?
C16A C17A 1.381(3) . ?
C17A C18A 1.377(3) . ?
Ga2B C1B 1.927(17) . ?
Ga2B C13B 1.930(18) . ?
Ga2B C7B 1.95(2) . ?
F1B C2B 1.3636 . ?
F2B C3B 1.3446 . ?
F3B C4B 1.3378 . ?
F4B C5B 1.3440 . ?
F5B C6B 1.3502 . ?
C1B C2B 1.3909 . ?
C1B C6B 1.4021 . ?
C2B C3B 1.3855 . ?
C3B C4B 1.3849 . ?
C4B C5B 1.3877 . ?
C5B C6B 1.3805 . ?
F6B C8B 1.3610 . ?
F7B C9B 1.3442 . ?
F8B C10B 1.3380 . ?
F9B C11B 1.3415 . ?
F10B C12B 1.3498 . ?
C7B C8B 1.3907 . ?
C7B C12B 1.3994 . ?
C8B C9B 1.3856 . ?
C9B C10B 1.3822 . ?
C10B C11B 1.3874 . ?
C11B C12B 1.3804 . ?
F11B C14B 1.3625 . ?
F12B C15B 1.3438 . ?
F13B C16B 1.3375 . ?
F14B C17B 1.3430 . ?
F15B C18B 1.3494 . ?
C13B C14B 1.3902 . ?
C13B C18B 1.4009 . ?
C14B C15B 1.3850 . ?
C15B C16B 1.3837 . ?
C16B C17B 1.3869 . ?
C17B C18B 1.3800 . ?

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
B1A Ga1 C23 151.3(4) . . ?
B1A Ga1 C19 159.5(4) . . ?
C23 Ga1 C19 37.93(6) . . ?
B1A Ga1 C20 146.0(4) . . ?
C23 Ga1 C20 62.47(6) . . ?
C19 Ga1 C20 38.15(6) . . ?
B1A Ga1 C21 135.5(4) . . ?
C23 Ga1 C21 60.62(6) . . ?
C19 Ga1 C21 62.15(6) . . ?
C20 Ga1 C21 36.86(6) . . ?
B1A Ga1 C22 136.7(4) . . ?
C23 Ga1 C22 36.78(6) . . ?
C19 Ga1 C22 63.05(6) . . ?
C20 Ga1 C22 62.29(6) . . ?
C21 Ga1 C22 36.28(6) . . ?
C23 Ga1 Ga2B 149.6(3) . . ?
C19 Ga1 Ga2B 158.1(3) . . ?
C20 Ga1 Ga2B 147.9(3) . . ?
C21 Ga1 Ga2B 137.7(4) . . ?
C22 Ga1 Ga2B 137.3(3) . . ?
C23 C19 C20 106.00(14) . . ?
C23 C19 C24 119.80(14) . . ?
C20 C19 C24 133.53(15) . . ?
C23 C19 Ga1 70.78(9) . . ?
C20 C19 Ga1 72.45(9) . . ?
C24 C19 Ga1 128.26(11) . . ?
C21 C20 C19 106.34(14) . . ?
C21 C20 C28 120.91(14) . . ?
C19 C20 C28 132.75(14) . . ?
C21 C20 Ga1 72.07(9) . . ?
C19 C20 Ga1 69.40(9) . . ?
C28 C20 Ga1 123.48(11) . . ?
C22 C21 C20 111.06(14) . . ?
C22 C21 Ga1 72.39(9) . . ?
C20 C21 Ga1 71.07(9) . . ?
C21 C22 C23 105.70(14) . . ?
C21 C22 C32 127.82(14) . . ?
C23 C22 C32 126.46(14) . . ?
C21 C22 Ga1 71.33(9) . . ?
C23 C22 Ga1 68.74(9) . . ?
C32 C22 Ga1 125.74(11) . . ?
C22 C23 C19 110.90(14) . . ?
C22 C23 Ga1 74.48(9) . . ?
C19 C23 Ga1 71.29(9) . . ?
C26 C24 C27 106.03(14) . . ?
C26 C24 C25 109.87(14) . . ?
C27 C24 C25 108.06(14) . . ?
C26 C24 C19 115.83(13) . . ?
C27 C24 C19 110.07(14) . . ?
C25 C24 C19 106.78(14) . . ?
C30 C28 C20 109.64(13) . . ?
C30 C28 C29 106.53(14) . . ?
C20 C28 C29 111.44(13) . . ?
C30 C28 C31 106.86(13) . . ?
C20 C28 C31 111.55(14) . . ?
C29 C28 C31 110.59(14) . . ?
C22 C32 C35 110.52(14) . . ?
C22 C32 C34 110.92(13) . . ?
C35 C32 C34 109.13(14) . . ?
C22 C32 C33 108.30(13) . . ?
C35 C32 C33 109.08(14) . . ?
C34 C32 C33 108.84(14) . . ?
C38 C36 C37 119.88(19) 2_567 . ?
C38 C37 C36 119.97(19) . . ?
C36 C38 C37 120.16(19) 2_567 . ?
C13A B1A C1A 108.5(8) . . ?
C13A B1A C7A 115.2(9) . . ?
C1A B1A C7A 113.8(8) . . ?
C13A B1A Ga1 105.4(7) . . ?
C1A B1A Ga1 109.7(8) . . ?
C7A B1A Ga1 103.7(6) . . ?
C2A C1A C6A 113.06(18) . . ?
C2A C1A B1A 127.1(5) . . ?
C6A C1A B1A 119.8(5) . . ?
F1A C2A C3A 115.22(17) . . ?
F1A C2A C1A 120.07(18) . . ?
C3A C2A C1A 124.71(18) . . ?
F2A C3A C2A 120.97(18) . . ?
F2A C3A C4A 119.45(19) . . ?
C2A C3A C4A 119.58(18) . . ?
F3A C4A C3A 120.52(18) . . ?
F3A C4A C5A 120.96(19) . . ?
C3A C4A C5A 118.52(19) . . ?
F4A C5A C6A 121.22(18) . . ?
F4A C5A C4A 119.16(19) . . ?
C6A C5A C4A 119.62(18) . . ?
F5A C6A C5A 116.81(17) . . ?
F5A C6A C1A 118.66(17) . . ?
C5A C6A C1A 124.50(18) . . ?
C12A C7A C8A 113.32(18) . . ?
C12A C7A B1A 126.4(5) . . ?
C8A C7A B1A 120.3(5) . . ?
F6A C8A C9A 116.79(18) . . ?
F6A C8A C7A 118.28(18) . . ?
C9A C8A C7A 124.93(19) . . ?
F7A C9A C8A 121.48(19) . . ?
F7A C9A C10A 119.59(19) . . ?
C8A C9A C10A 118.93(19) . . ?
F8A C10A C11A 120.15(19) . . ?
F8A C10A C9A 120.81(19) . . ?
C11A C10A C9A 119.04(18) . . ?
F9A C11A C10A 119.32(18) . . ?
F9A C11A C12A 120.58(18) . . ?
C10A C11A C12A 120.09(19) . . ?
F10A C12A C11A 115.10(18) . . ?
F10A C12A C7A 121.21(18) . . ?
C11A C12A C7A 123.69(18) . . ?
C18A C13A C14A 113.42(18) . . ?
C18A C13A B1A 127.9(6) . . ?
C14A C13A B1A 118.6(6) . . ?
F11A C14A C15A 116.48(17) . . ?
F11A C14A C13A 118.41(18) . . ?
C15A C14A C13A 125.09(17) . . ?
F12A C15A C14A 121.40(18) . . ?
F12A C15A C16A 119.68(19) . . ?
C14A C15A C16A 118.92(17) . . ?
F13A C16A C17A 120.21(18) . . ?
F13A C16A C15A 120.92(18) . . ?
C17A C16A C15A 118.86(18) . . ?
F14A C17A C18A 120.53(17) . . ?
F14A C17A C16A 119.28(19) . . ?
C18A C17A C16A 120.19(18) . . ?
F15A C18A C17A 115.72(17) . . ?
F15A C18A C13A 120.74(18) . . ?
C17A C18A C13A 123.52(17) . . ?
C1B Ga2B C13B 111.5(9) . . ?
C1B Ga2B C7B 118.5(10) . . ?
C13B Ga2B C7B 116.0(11) . . ?
C1B Ga2B Ga1 106.9(7) . . ?
C13B Ga2B Ga1 102.4(8) . . ?
C7B Ga2B Ga1 98.8(9) . . ?
C2B C1B C6B 113.5 . . ?
C2B C1B Ga2B 128.0(6) . . ?
C6B C1B Ga2B 118.5(6) . . ?
F1B C2B C3B 115.3 . . ?
F1B C2B C1B 120.3 . . ?
C3B C2B C1B 124.4 . . ?
F2B C3B C4B 119.9 . . ?
F2B C3B C2B 120.7 . . ?
C4B C3B C2B 119.5 . . ?
F3B C4B C3B 120.4 . . ?
F3B C4B C5B 120.7 . . ?
C3B C4B C5B 118.9 . . ?
F4B C5B C6B 121.1 . . ?
F4B C5B C4B 119.5 . . ?
C6B C5B C4B 119.5 . . ?
F5B C6B C5B 116.8 . . ?
F5B C6B C1B 118.9 . . ?
C5B C6B C1B 124.3 . . ?
C8B C7B C12B 113.4 . . ?
C8B C7B Ga2B 122.8(10) . . ?
C12B C7B Ga2B 123.8(10) . . ?
F6B C8B C9B 115.3 . . ?
F6B C8B C7B 120.2 . . ?
C9B C8B C7B 124.5 . . ?
F7B C9B C10B 119.8 . . ?
F7B C9B C8B 120.8 . . ?
C10B C9B C8B 119.4 . . ?
F8B C10B C9B 120.3 . . ?
F8B C10B C11B 120.8 . . ?
C9B C10B C11B 118.8 . . ?
F9B C11B C12B 121.0 . . ?
F9B C11B C10B 119.4 . . ?
C12B C11B C10B 119.6 . . ?
F10B C12B C11B 116.9 . . ?
F10B C12B C7B 118.8 . . ?
C11B C12B C7B 124.3 . . ?
C14B C13B C18B 113.4 . . ?
C14B C13B Ga2B 121.2(8) . . ?
C18B C13B Ga2B 125.4(8) . . ?
F11B C14B C15B 115.3 . . ?
F11B C14B C13B 120.2 . . ?
C15B C14B C13B 124.4 . . ?
F12B C15B C16B 119.8 . . ?
F12B C15B C14B 120.7 . . ?
C16B C15B C14B 119.5 . . ?
F13B C16B C15B 120.4 . . ?
F13B C16B C17B 120.7 . . ?
C15B C16B C17B 118.9 . . ?
F14B C17B C18B 121.1 . . ?
F14B C17B C16B 119.5 . . ?
C18B C17B C16B 119.5 . . ?
F15B C18B C17B 116.8 . . ?
F15B C18B C13B 118.8 . . ?
C17B C18B C13B 124.3 . . ?

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
C23 C19 C20 C21 -0.20(17) . . . . ?
C24 C19 C20 C21 -170.39(17) . . . . ?
Ga1 C19 C20 C21 63.07(11) . . . . ?
C23 C19 C20 C28 179.66(16) . . . . ?
C24 C19 C20 C28 9.5(3) . . . . ?
Ga1 C19 C20 C28 -117.07(18) . . . . ?
C23 C19 C20 Ga1 -63.27(11) . . . . ?
C24 C19 C20 Ga1 126.54(19) . . . . ?
C19 C20 C21 C22 0.36(18) . . . . ?
C28 C20 C21 C22 -179.52(14) . . . . ?
Ga1 C20 C21 C22 61.66(12) . . . . ?
C19 C20 C21 Ga1 -61.30(11) . . . . ?
C28 C20 C21 Ga1 118.82(14) . . . . ?
C20 C21 C22 C23 -0.37(18) . . . . ?
Ga1 C21 C22 C23 60.49(11) . . . . ?
C20 C21 C22 C32 177.93(15) . . . . ?
Ga1 C21 C22 C32 -121.21(16) . . . . ?
C20 C21 C22 Ga1 -60.86(12) . . . . ?
C21 C22 C23 C19 0.24(18) . . . . ?
C32 C22 C23 C19 -178.09(15) . . . . ?
Ga1 C22 C23 C19 62.45(12) . . . . ?
C21 C22 C23 Ga1 -62.21(11) . . . . ?
C32 C22 C23 Ga1 119.45(16) . . . . ?
C20 C19 C23 C22 -0.02(18) . . . . ?
C24 C19 C23 C22 171.80(14) . . . . ?
Ga1 C19 C23 C22 -64.42(12) . . . . ?
C20 C19 C23 Ga1 64.40(11) . . . . ?
C24 C19 C23 Ga1 -123.78(14) . . . . ?
C23 C19 C24 C26 148.41(15) . . . . ?
C20 C19 C24 C26 -42.5(3) . . . . ?
Ga1 C19 C24 C26 60.2(2) . . . . ?
C23 C19 C24 C27 28.2(2) . . . . ?
C20 C19 C24 C27 -162.70(17) . . . . ?
Ga1 C19 C24 C27 -60.02(19) . . . . ?
C23 C19 C24 C25 -88.89(18) . . . . ?
C20 C19 C24 C25 80.2(2) . . . . ?
Ga1 C19 C24 C25 -177.08(12) . . . . ?
C21 C20 C28 C30 6.8(2) . . . . ?
C19 C20 C28 C30 -173.00(16) . . . . ?
Ga1 C20 C28 C30 94.88(15) . . . . ?
C21 C20 C28 C29 124.53(16) . . . . ?
C19 C20 C28 C29 -55.3(2) . . . . ?
Ga1 C20 C28 C29 -147.43(12) . . . . ?
C21 C20 C28 C31 -111.33(16) . . . . ?
C19 C20 C28 C31 68.8(2) . . . . ?
Ga1 C20 C28 C31 -23.29(18) . . . . ?
C21 C22 C32 C35 125.53(17) . . . . ?
C23 C22 C32 C35 -56.5(2) . . . . ?
Ga1 C22 C32 C35 32.13(18) . . . . ?
C21 C22 C32 C34 4.3(2) . . . . ?
C23 C22 C32 C34 -177.69(15) . . . . ?
Ga1 C22 C32 C34 -89.05(16) . . . . ?
C21 C22 C32 C33 -115.03(18) . . . . ?
C23 C22 C32 C33 62.9(2) . . . . ?
Ga1 C22 C32 C33 151.57(12) . . . . ?
C38 C36 C37 C38 -0.2(3) 2_567 . . . ?
C36 C37 C38 C36 0.2(3) . . . 2_567 ?
C13A B1A C1A C2A 124.7(5) . . . . ?
C7A B1A C1A C2A -105.6(7) . . . . ?
Ga1 B1A C1A C2A 10.0(10) . . . . ?
C13A B1A C1A C6A -52.6(9) . . . . ?
C7A B1A C1A C6A 77.1(8) . . . . ?
Ga1 B1A C1A C6A -167.3(3) . . . . ?
C6A C1A C2A F1A -179.85(16) . . . . ?
B1A C1A C2A F1A 2.7(7) . . . . ?
C6A C1A C2A C3A -0.1(3) . . . . ?
B1A C1A C2A C3A -177.6(6) . . . . ?
F1A C2A C3A F2A -0.9(3) . . . . ?
C1A C2A C3A F2A 179.29(17) . . . . ?
F1A C2A C3A C4A 178.82(17) . . . . ?
C1A C2A C3A C4A -0.9(3) . . . . ?
F2A C3A C4A F3A 1.3(3) . . . . ?
C2A C3A C4A F3A -178.50(18) . . . . ?
F2A C3A C4A C5A -179.22(18) . . . . ?
C2A C3A C4A C5A 1.0(3) . . . . ?
F3A C4A C5A F4A -0.5(3) . . . . ?
C3A C4A C5A F4A 179.99(18) . . . . ?
F3A C4A C5A C6A 179.44(18) . . . . ?
C3A C4A C5A C6A -0.1(3) . . . . ?
F4A C5A C6A F5A 1.0(3) . . . . ?
C4A C5A C6A F5A -178.89(17) . . . . ?
F4A C5A C6A C1A 178.87(18) . . . . ?
C4A C5A C6A C1A -1.1(3) . . . . ?
C2A C1A C6A F5A 178.91(16) . . . . ?
B1A C1A C6A F5A -3.4(6) . . . . ?
C2A C1A C6A C5A 1.1(3) . . . . ?
B1A C1A C6A C5A 178.8(6) . . . . ?
C13A B1A C7A C12A 122.8(7) . . . . ?
C1A B1A C7A C12A -3.5(10) . . . . ?
Ga1 B1A C7A C12A -122.5(4) . . . . ?
C13A B1A C7A C8A -57.5(8) . . . . ?
C1A B1A C7A C8A 176.2(4) . . . . ?
Ga1 B1A C7A C8A 57.1(8) . . . . ?
C12A C7A C8A F6A 179.93(16) . . . . ?
B1A C7A C8A F6A 0.2(6) . . . . ?
C12A C7A C8A C9A -0.1(3) . . . . ?
B1A C7A C8A C9A -179.8(6) . . . . ?
F6A C8A C9A F7A -0.6(3) . . . . ?
C7A C8A C9A F7A 179.38(17) . . . . ?
F6A C8A C9A C10A 179.51(17) . . . . ?
C7A C8A C9A C10A -0.5(3) . . . . ?
F7A C9A C10A F8A 1.2(3) . . . . ?
C8A C9A C10A F8A -178.98(17) . . . . ?
F7A C9A C10A C11A -179.33(17) . . . . ?
C8A C9A C10A C11A 0.5(3) . . . . ?
F8A C10A C11A F9A 0.4(3) . . . . ?
C9A C10A C11A F9A -179.08(17) . . . . ?
F8A C10A C11A C12A 179.48(17) . . . . ?
C9A C10A C11A C12A 0.0(3) . . . . ?
F9A C11A C12A F10A -1.0(3) . . . . ?
C10A C11A C12A F10A 179.94(17) . . . . ?
F9A C11A C12A C7A 178.45(18) . . . . ?
C10A C11A C12A C7A -0.6(3) . . . . ?
C8A C7A C12A F10A -179.93(17) . . . . ?
B1A C7A C12A F10A -0.2(6) . . . . ?
C8A C7A C12A C11A 0.6(3) . . . . ?
B1A C7A C12A C11A -179.7(6) . . . . ?
C1A B1A C13A C18A 119.3(7) . . . . ?
C7A B1A C13A C18A -9.7(10) . . . . ?
Ga1 B1A C13A C18A -123.3(5) . . . . ?
C1A B1A C13A C14A -58.2(8) . . . . ?
C7A B1A C13A C14A 172.8(5) . . . . ?
Ga1 B1A C13A C14A 59.2(7) . . . . ?
C18A C13A C14A F11A 178.89(17) . . . . ?
B1A C13A C14A F11A -3.2(5) . . . . ?
C18A C13A C14A C15A 0.8(3) . . . . ?
B1A C13A C14A C15A 178.6(5) . . . . ?
F11A C14A C15A F12A 0.2(3) . . . . ?
C13A C14A C15A F12A 178.30(18) . . . . ?
F11A C14A C15A C16A -179.10(17) . . . . ?
C13A C14A C15A C16A -0.9(3) . . . . ?
F12A C15A C16A F13A 2.6(3) . . . . ?
C14A C15A C16A F13A -178.16(17) . . . . ?
F12A C15A C16A C17A -178.80(17) . . . . ?
C14A C15A C16A C17A 0.5(3) . . . . ?
F13A C16A C17A F14A -0.9(3) . . . . ?
C15A C16A C17A F14A -179.57(17) . . . . ?
F13A C16A C17A C18A 178.72(18) . . . . ?
C15A C16A C17A C18A 0.1(3) . . . . ?
F14A C17A C18A F15A 0.5(3) . . . . ?
C16A C17A C18A F15A -179.18(17) . . . . ?
F14A C17A C18A C13A 179.42(18) . . . . ?
C16A C17A C18A C13A -0.2(3) . . . . ?
C14A C13A C18A F15A 178.73(17) . . . . ?
B1A C13A C18A F15A 1.1(6) . . . . ?
C14A C13A C18A C17A -0.2(3) . . . . ?
B1A C13A C18A C17A -177.8(6) . . . . ?
C6B C1B C2B F1B -179.8 . . . . ?
Ga2B C1B C2B F1B 1.9(10) . . . . ?
C6B C1B C2B C3B 0.3 . . . . ?
Ga2B C1B C2B C3B -178.0(10) . . . . ?
F1B C2B C3B F2B -0.6 . . . . ?
C1B C2B C3B F2B 179.3 . . . . ?
F1B C2B C3B C4B 178.7 . . . . ?
C1B C2B C3B C4B -1.4 . . . . ?
F2B C3B C4B F3B 1.1 . . . . ?
C2B C3B C4B F3B -178.2 . . . . ?
F2B C3B C4B C5B -179.2 . . . . ?
C2B C3B C4B C5B 1.4 . . . . ?
F3B C4B C5B F4B -0.3 . . . . ?
C3B C4B C5B F4B -179.9 . . . . ?
F3B C4B C5B C6B 179.2 . . . . ?
C3B C4B C5B C6B -0.4 . . . . ?
F4B C5B C6B F5B 0.7 . . . . ?
C4B C5B C6B F5B -178.8 . . . . ?
F4B C5B C6B C1B 178.8 . . . . ?
C4B C5B C6B C1B -0.7 . . . . ?
C2B C1B C6B F5B 178.9 . . . . ?
Ga2B C1B C6B F5B -2.6(9) . . . . ?
C2B C1B C6B C5B 0.7 . . . . ?
Ga2B C1B C6B C5B 179.3(9) . . . . ?
C12B C7B C8B F6B -179.8 . . . . ?
Ga2B C7B C8B F6B -1.6(15) . . . . ?
C12B C7B C8B C9B 0.3 . . . . ?
Ga2B C7B C8B C9B 178.5(15) . . . . ?
F6B C8B C9B F7B -0.6 . . . . ?
C7B C8B C9B F7B 179.3 . . . . ?
F6B C8B C9B C10B 178.7 . . . . ?
C7B C8B C9B C10B -1.4 . . . . ?
F7B C9B C10B F8B 1.1 . . . . ?
C8B C9B C10B F8B -178.2 . . . . ?
F7B C9B C10B C11B -179.2 . . . . ?
C8B C9B C10B C11B 1.4 . . . . ?
F8B C10B C11B F9B -0.3 . . . . ?
C9B C10B C11B F9B -179.9 . . . . ?
F8B C10B C11B C12B 179.2 . . . . ?
C9B C10B C11B C12B -0.4 . . . . ?
F9B C11B C12B F10B 0.7 . . . . ?
C10B C11B C12B F10B -178.8 . . . . ?
F9B C11B C12B C7B 178.8 . . . . ?
C10B C11B C12B C7B -0.7 . . . . ?
C8B C7B C12B F10B 178.9 . . . . ?
Ga2B C7B C12B F10B 0.7(15) . . . . ?
C8B C7B C12B C11B 0.7 . . . . ?
Ga2B C7B C12B C11B -177.5(16) . . . . ?
C18B C13B C14B F11B -179.8 . . . . ?
Ga2B C13B C14B F11B -0.7(12) . . . . ?
C18B C13B C14B C15B 0.3 . . . . ?
Ga2B C13B C14B C15B 179.4(12) . . . . ?
F11B C14B C15B F12B -0.7 . . . . ?
C13B C14B C15B F12B 179.3 . . . . ?
F11B C14B C15B C16B 178.7 . . . . ?
C13B C14B C15B C16B -1.4 . . . . ?
F12B C15B C16B F13B 1.1 . . . . ?
C14B C15B C16B F13B -178.2 . . . . ?
F12B C15B C16B C17B -179.2 . . . . ?
C14B C15B C16B C17B 1.4 . . . . ?
F13B C16B C17B F14B -0.3 . . . . ?
C15B C16B C17B F14B -179.9 . . . . ?
F13B C16B C17B C18B 179.2 . . . . ?
C15B C16B C17B C18B -0.4 . . . . ?
F14B C17B C18B F15B 0.7 . . . . ?
C16B C17B C18B F15B -178.8 . . . . ?
F14B C17B C18B C13B 178.8 . . . . ?
C16B C17B C18B C13B -0.7 . . . . ?
C14B C13B C18B F15B 178.9 . . . . ?
Ga2B C13B C18B F15B -0.1(13) . . . . ?
C14B C13B C18B C17B 0.7 . . . . ?
Ga2B C13B C18B C17B -178.3(13) . . . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.056



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_neu5
_database_code_depnum_ccdc_archive 'CCDC 2372927'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H29 B Ga I3'
_chemical_formula_sum            'C17 H29 B Ga I3'
_chemical_formula_weight         694.63

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   34.509(4)
_cell_length_b                   8.886(2)
_cell_length_c                   15.894(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.02(2)
_cell_angle_gamma                90
_cell_volume                     4549.5(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7701
_cell_measurement_theta_min      2.3775
_cell_measurement_theta_max      29.12

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    5.277
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.206224
_exptl_absorpt_correction_T_max  0.431830
_exptl_absorpt_process_details   
;
 TWINABS 2012/1: Sevvana, M., Ruf, M., Uson, I., Sheldrick G.M. 
 & Herbst-Irmer, R., Acta Cryst. D75 (2019) 1040-1050
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45766
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.264
_diffrn_reflns_theta_max         29.211
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6137
_reflns_number_gt                5600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+21.2828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6137
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
B1 B 0.63430(14) 0.6402(5) 0.5313(3) 0.0207(8) Uani 1 1 d . . . . .
Ga1 Ga 0.62685(2) 0.78315(5) 0.62768(3) 0.02235(11) Uani 1 1 d . . . . .
I1 I 0.55262(2) 0.85779(4) 0.60882(2) 0.03277(9) Uani 1 1 d . . . . .
I2 I 0.66109(2) 0.67490(4) 0.78715(2) 0.03468(9) Uani 1 1 d . . . . .
I3 I 0.66524(2) 1.02670(3) 0.61559(2) 0.02882(8) Uani 1 1 d . . . . .
C1 C 0.60603(12) 0.5113(5) 0.4483(3) 0.0216(7) Uani 1 1 d . . . . .
C2 C 0.64290(12) 0.4519(5) 0.5163(3) 0.0210(7) Uani 1 1 d . . . . .
H2 H 0.643639 0.364670 0.551457 0.025 Uiso 1 1 calc R U . . .
C3 C 0.67795(12) 0.5418(5) 0.5235(3) 0.0211(7) Uani 1 1 d . . . . .
C4 C 0.66285(13) 0.6595(5) 0.4612(3) 0.0240(8) Uani 1 1 d . . . . .
H4 H 0.679502 0.738990 0.452786 0.029 Uiso 1 1 calc R U . . .
C5 C 0.61909(13) 0.6445(5) 0.4117(3) 0.0219(7) Uani 1 1 d . . . . .
C6 C 0.59631(14) 0.7640(6) 0.3408(3) 0.0291(9) Uani 1 1 d . . . . .
C7 C 0.56712(16) 0.8636(6) 0.3688(4) 0.0358(10) Uani 1 1 d . . . . .
H7A H 0.554159 0.937774 0.321340 0.054 Uiso 1 1 calc R U . . .
H7B H 0.582866 0.915915 0.424960 0.054 Uiso 1 1 calc R U . . .
H7C H 0.545555 0.801377 0.378034 0.054 Uiso 1 1 calc R U . . .
C8 C 0.57337(18) 0.6793(7) 0.2514(3) 0.0416(12) Uani 1 1 d . . . . .
H8A H 0.559189 0.752129 0.204031 0.062 Uiso 1 1 calc R U . . .
H8B H 0.552932 0.610303 0.259902 0.062 Uiso 1 1 calc R U . . .
H8C H 0.593497 0.621980 0.233734 0.062 Uiso 1 1 calc R U . . .
C9 C 0.62829(16) 0.8723(8) 0.3245(4) 0.0514(17) Uani 1 1 d . . . . .
H9A H 0.613714 0.943999 0.276757 0.077 Uiso 1 1 calc R U . . .
H9B H 0.648049 0.813924 0.306157 0.077 Uiso 1 1 calc R U . . .
H9C H 0.643279 0.927136 0.380149 0.077 Uiso 1 1 calc R U . . .
C10 C 0.56462(13) 0.4319(5) 0.4311(3) 0.0238(8) Uani 1 1 d . . . . .
C11 C 0.56526(15) 0.3513(6) 0.5170(3) 0.0351(10) Uani 1 1 d . . . . .
H11A H 0.537232 0.316101 0.508911 0.053 Uiso 1 1 calc R U . . .
H11B H 0.574788 0.421205 0.568020 0.053 Uiso 1 1 calc R U . . .
H11C H 0.584169 0.265006 0.528952 0.053 Uiso 1 1 calc R U . . .
C12 C 0.56000(17) 0.3132(6) 0.3571(4) 0.0390(12) Uani 1 1 d . . . . .
H12A H 0.535400 0.251300 0.348767 0.059 Uiso 1 1 calc R U . . .
H12B H 0.584718 0.248966 0.375102 0.059 Uiso 1 1 calc R U . . .
H12C H 0.556942 0.364123 0.300328 0.059 Uiso 1 1 calc R U . . .
C13 C 0.52631(14) 0.5319(6) 0.4027(4) 0.0332(10) Uani 1 1 d . . . . .
H13A H 0.501558 0.469763 0.392396 0.050 Uiso 1 1 calc R U . . .
H13B H 0.523879 0.585124 0.347074 0.050 Uiso 1 1 calc R U . . .
H13C H 0.528796 0.605183 0.450468 0.050 Uiso 1 1 calc R U . . .
C14 C 0.72248(12) 0.5216(5) 0.5886(3) 0.0238(8) Uani 1 1 d . . . . .
C15 C 0.74087(14) 0.6701(5) 0.6310(3) 0.0315(10) Uani 1 1 d . . . . .
H15A H 0.769741 0.654688 0.670916 0.047 Uiso 1 1 calc R U . . .
H15B H 0.724813 0.709702 0.665943 0.047 Uiso 1 1 calc R U . . .
H15C H 0.739969 0.741961 0.583569 0.047 Uiso 1 1 calc R U . . .
C16 C 0.74661(16) 0.4642(7) 0.5300(4) 0.0403(12) Uani 1 1 d . . . . .
H16A H 0.775502 0.444366 0.568390 0.061 Uiso 1 1 calc R U . . .
H16B H 0.745855 0.540525 0.484989 0.061 Uiso 1 1 calc R U . . .
H16C H 0.733821 0.371109 0.499532 0.061 Uiso 1 1 calc R U . . .
C17 C 0.72503(15) 0.4078(6) 0.6605(4) 0.0397(12) Uani 1 1 d . . . . .
H17A H 0.753888 0.398545 0.701813 0.059 Uiso 1 1 calc R U . . .
H17B H 0.715206 0.310016 0.632416 0.059 Uiso 1 1 calc R U . . .
H17C H 0.707651 0.440616 0.694151 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 C1 1.755(6) . ?
B1 C5 1.781(6) . ?
B1 C3 1.784(6) . ?
B1 Ga1 2.076(5) . ?
Ga1 I1 2.5574(6) . ?
Ga1 I2 2.5685(7) . ?
Ga1 I3 2.5804(7) . ?
C1 C2 1.442(5) . ?
C1 C5 1.460(6) . ?
C1 C10 1.528(6) . ?
C2 C3 1.420(5) . ?
C3 C4 1.406(6) . ?
C3 C14 1.524(5) . ?
C4 C5 1.437(6) . ?
C5 C6 1.543(6) . ?
C6 C7 1.522(7) . ?
C6 C8 1.551(7) . ?
C6 C9 1.554(7) . ?
C10 C13 1.521(6) . ?
C10 C11 1.535(6) . ?
C10 C12 1.545(6) . ?
C14 C17 1.505(6) . ?
C14 C15 1.513(6) . ?
C14 C16 1.542(7) . ?

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
C1 B1 C5 48.7(2) . . ?
C1 B1 C3 83.3(3) . . ?
C5 B1 C3 82.5(3) . . ?
C1 B1 Ga1 140.5(3) . . ?
C5 B1 Ga1 135.0(3) . . ?
C3 B1 Ga1 133.1(3) . . ?
B1 Ga1 I1 117.15(12) . . ?
B1 Ga1 I2 111.35(13) . . ?
I1 Ga1 I2 107.45(3) . . ?
B1 Ga1 I3 104.80(13) . . ?
I1 Ga1 I3 107.05(2) . . ?
I2 Ga1 I3 108.71(2) . . ?
C2 C1 C5 106.3(3) . . ?
C2 C1 C10 118.8(4) . . ?
C5 C1 C10 134.9(4) . . ?
C2 C1 B1 64.7(3) . . ?
C5 C1 B1 66.6(3) . . ?
C10 C1 B1 131.9(3) . . ?
C3 C2 C1 110.6(4) . . ?
C4 C3 C2 105.8(3) . . ?
C4 C3 C14 126.5(4) . . ?
C2 C3 C14 127.6(4) . . ?
C4 C3 B1 64.9(3) . . ?
C2 C3 B1 64.2(3) . . ?
C14 C3 B1 132.9(3) . . ?
C3 C4 C5 111.6(4) . . ?
C4 C5 C1 105.7(3) . . ?
C4 C5 C6 119.7(4) . . ?
C1 C5 C6 134.4(4) . . ?
C4 C5 B1 64.5(3) . . ?
C1 C5 B1 64.7(3) . . ?
C6 C5 B1 132.3(4) . . ?
C7 C6 C5 113.8(4) . . ?
C7 C6 C8 112.1(4) . . ?
C5 C6 C8 107.1(4) . . ?
C7 C6 C9 105.8(5) . . ?
C5 C6 C9 110.0(4) . . ?
C8 C6 C9 107.9(4) . . ?
C13 C10 C1 116.2(4) . . ?
C13 C10 C11 105.7(4) . . ?
C1 C10 C11 110.0(3) . . ?
C13 C10 C12 109.4(4) . . ?
C1 C10 C12 106.6(4) . . ?
C11 C10 C12 108.9(4) . . ?
C17 C14 C15 110.3(4) . . ?
C17 C14 C3 111.4(4) . . ?
C15 C14 C3 111.1(3) . . ?
C17 C14 C16 109.8(4) . . ?
C15 C14 C16 109.0(4) . . ?
C3 C14 C16 105.1(4) . . ?

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
C5 B1 C1 C2 122.9(4) . . . . ?
C3 B1 C1 C2 37.0(3) . . . . ?
Ga1 B1 C1 C2 -122.6(5) . . . . ?
C3 B1 C1 C5 -85.9(3) . . . . ?
Ga1 B1 C1 C5 114.5(5) . . . . ?
C5 B1 C1 C10 -130.1(5) . . . . ?
C3 B1 C1 C10 144.0(4) . . . . ?
Ga1 B1 C1 C10 -15.6(7) . . . . ?
C5 C1 C2 C3 0.0(5) . . . . ?
C10 C1 C2 C3 -179.0(4) . . . . ?
B1 C1 C2 C3 -53.4(3) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C1 C2 C3 C14 178.0(4) . . . . ?
C1 C2 C3 B1 52.4(3) . . . . ?
C1 B1 C3 C4 86.2(3) . . . . ?
C5 B1 C3 C4 37.1(3) . . . . ?
Ga1 B1 C3 C4 -111.4(4) . . . . ?
C1 B1 C3 C2 -37.9(3) . . . . ?
C5 B1 C3 C2 -87.0(3) . . . . ?
Ga1 B1 C3 C2 124.5(4) . . . . ?
C1 B1 C3 C14 -156.3(4) . . . . ?
C5 B1 C3 C14 154.5(4) . . . . ?
Ga1 B1 C3 C14 6.0(7) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C14 C3 C4 C5 -178.9(4) . . . . ?
B1 C3 C4 C5 -52.9(3) . . . . ?
C3 C4 C5 C1 2.1(5) . . . . ?
C3 C4 C5 C6 179.1(4) . . . . ?
C3 C4 C5 B1 53.3(3) . . . . ?
C2 C1 C5 C4 -1.2(4) . . . . ?
C10 C1 C5 C4 177.6(4) . . . . ?
B1 C1 C5 C4 51.0(3) . . . . ?
C2 C1 C5 C6 -177.6(4) . . . . ?
C10 C1 C5 C6 1.3(8) . . . . ?
B1 C1 C5 C6 -125.3(5) . . . . ?
C2 C1 C5 B1 -52.3(3) . . . . ?
C10 C1 C5 B1 126.6(5) . . . . ?
C1 B1 C5 C4 -124.0(4) . . . . ?
C3 B1 C5 C4 -36.3(3) . . . . ?
Ga1 B1 C5 C4 111.0(4) . . . . ?
C3 B1 C5 C1 87.7(3) . . . . ?
Ga1 B1 C5 C1 -125.0(4) . . . . ?
C1 B1 C5 C6 128.1(5) . . . . ?
C3 B1 C5 C6 -144.3(4) . . . . ?
Ga1 B1 C5 C6 3.1(7) . . . . ?
C4 C5 C6 C7 -109.3(5) . . . . ?
C1 C5 C6 C7 66.7(6) . . . . ?
B1 C5 C6 C7 -28.0(6) . . . . ?
C4 C5 C6 C8 126.3(4) . . . . ?
C1 C5 C6 C8 -57.8(6) . . . . ?
B1 C5 C6 C8 -152.5(4) . . . . ?
C4 C5 C6 C9 9.3(6) . . . . ?
C1 C5 C6 C9 -174.8(5) . . . . ?
B1 C5 C6 C9 90.5(6) . . . . ?
C2 C1 C10 C13 147.5(4) . . . . ?
C5 C1 C10 C13 -31.3(7) . . . . ?
B1 C1 C10 C13 66.8(6) . . . . ?
C2 C1 C10 C11 27.5(5) . . . . ?
C5 C1 C10 C11 -151.2(5) . . . . ?
B1 C1 C10 C11 -53.2(6) . . . . ?
C2 C1 C10 C12 -90.4(5) . . . . ?
C5 C1 C10 C12 90.9(6) . . . . ?
B1 C1 C10 C12 -171.1(4) . . . . ?
C4 C3 C14 C17 165.3(5) . . . . ?
C2 C3 C14 C17 -10.8(6) . . . . ?
B1 C3 C14 C17 77.2(6) . . . . ?
C4 C3 C14 C15 41.9(6) . . . . ?
C2 C3 C14 C15 -134.3(5) . . . . ?
B1 C3 C14 C15 -46.2(6) . . . . ?
C4 C3 C14 C16 -75.9(5) . . . . ?
C2 C3 C14 C16 108.0(5) . . . . ?
B1 C3 C14 C16 -163.9(4) . . . . ?

_refine_diff_density_max         2.995
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.194



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final
_database_code_depnum_ccdc_archive 'CCDC 2372926'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   16.896(4)
_cell_length_b                   13.081(3)
_cell_length_c                   35.577(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.91(2)
_cell_angle_gamma                90
_cell_volume                     7694(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.1715
_cell_measurement_theta_max      27.19

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             3560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    4.892
_shelx_estimated_absorpt_T_min   0.313
_shelx_estimated_absorpt_T_max   0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3171
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75248
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         0.585
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9583
_reflns_number_gt                8121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+39.4865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9583
_refine_ls_number_parameters     491
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         1.630
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.105



