# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_3C18H12_Ga3Cl10
_database_code_depnum_ccdc_archive 'CCDC 2361118'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C18 H12), Cl10 Ga3'
_chemical_formula_sum            'C54 H36 Cl10 Ga3'
_chemical_formula_weight         1248.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.5889(11)
_cell_length_b                   15.8207(13)
_cell_length_c                   12.6280(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.562(2)
_cell_angle_gamma                90
_cell_volume                     2507.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.7317
_exptl_absorpt_correction_T_min  0.5388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7364.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            69249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.947
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                10743
_reflns_number_total             12006
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2018.7-2 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.039(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         12006
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.034
_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)+(0.0270P)²+1.3337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0674
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.961(8)
 0.039(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C47(H47), C20(H20), C11(H11), C23(H23), C17(H17), C28(H28), C46(H46),
 C21(H21), C53(H53), C2(H2), C16(H16), C27(H27), C39(H39), C48(H48), C10(H10),
 C54(H54), C5(H5), C51(H51), C52(H52), C32(H32), C35(H35), C22(H22), C45(H45),
 C33(H33), C41(H41), C29(H29), C42(H42), C4(H4), C9(H9), C15(H15), C14(H14),
 C8(H8), C26(H26), C40(H40), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.96665(4) 0.76606(3) 0.88139(4) 0.01958(11) Uani 1 1 d . . . . .
Ga2 Ga 1.04575(4) 0.94314(3) 0.70039(4) 0.01941(11) Uani 1 1 d . . . . .
Ga3 Ga 0.96073(4) 0.90269(3) 0.40886(4) 0.02019(11) Uani 1 1 d . . . . .
Cl8 Cl 0.81305(9) 0.90496(8) 0.48055(8) 0.0242(2) Uani 1 1 d . . . . .
Cl5 Cl 1.18078(9) 0.92967(7) 0.81050(9) 0.0300(3) Uani 1 1 d . . . . .
Cl6 Cl 0.99541(10) 1.06655(7) 0.65530(9) 0.0282(2) Uani 1 1 d . . . . .
Cl10 Cl 1.01128(9) 1.02083(7) 0.35055(9) 0.0267(2) Uani 1 1 d . . . . .
Cl4 Cl 0.90615(9) 0.87520(7) 0.76077(9) 0.0277(2) Uani 1 1 d . . . . .
Cl1 Cl 0.82640(10) 0.69027(8) 0.87337(10) 0.0321(3) Uani 1 1 d . . . . .
Cl2 Cl 1.09875(10) 0.70981(8) 0.81407(10) 0.0339(3) Uani 1 1 d . . . . .
Cl7 Cl 1.08560(10) 0.87131(8) 0.55491(9) 0.0316(3) Uani 1 1 d . . . . .
Cl3 Cl 0.99688(10) 0.83297(9) 1.02652(9) 0.0367(3) Uani 1 1 d . . . . .
Cl9 Cl 0.98416(11) 0.79474(8) 0.31248(10) 0.0386(3) Uani 1 1 d . . . . .
C18 C 0.5743(3) 0.3477(2) 0.9727(3) 0.0138(8) Uani 1 1 d . . . . .
C6 C 0.5595(3) 0.4587(2) 0.8320(3) 0.0140(8) Uani 1 1 d . . . . .
C3 C 0.7814(4) 0.4587(3) 0.8233(3) 0.0232(10) Uani 1 1 d . . . . .
H3 H 0.856645 0.458946 0.820743 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6239(3) 0.4040(3) 0.8992(3) 0.0131(7) Uani 1 1 d . . . . .
C12 C 0.3958(3) 0.4016(3) 0.9049(3) 0.0139(8) Uani 1 1 d . . . . .
C24 C 0.6072(4) 0.1403(3) 0.8586(3) 0.0162(9) Uani 1 1 d . . . . .
C13 C 0.4626(3) 0.3462(2) 0.9757(3) 0.0124(8) Uani 1 1 d . . . . .
C47 C 0.2538(4) 0.2084(3) 0.4179(3) 0.0249(10) Uani 1 1 d . . . . .
H47 H 0.206829 0.244117 0.375617 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7710(4) 0.1961(3) 0.7923(3) 0.0244(10) Uani 1 1 d . . . . .
H20 H 0.805069 0.232378 0.745531 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2841(3) 0.4004(3) 0.9035(3) 0.0182(8) Uani 1 1 d . . . . .
H11 H 0.251039 0.361712 0.948081 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6727(4) 0.0880(3) 0.9265(3) 0.0224(10) Uani 1 1 d . . . . .
H23 H 0.640645 0.050668 0.973516 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6359(3) 0.2924(3) 1.0395(3) 0.0172(8) Uani 1 1 d . . . . .
H17 H 0.711225 0.292931 1.038354 0.021 Uiso 1 1 calc R U . . .
C28 C 0.2695(4) 0.1437(3) 0.8635(4) 0.0251(10) Uani 1 1 d . . . . .
H28 H 0.194183 0.144646 0.865160 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4438(3) 0.4580(2) 0.8358(3) 0.0136(8) Uani 1 1 d . . . . .
C46 C 0.2133(4) 0.1532(3) 0.4903(4) 0.0264(10) Uani 1 1 d . . . . .
H46 H 0.139075 0.151946 0.499094 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8316(4) 0.1450(3) 0.8603(4) 0.0292(11) Uani 1 1 d . . . . .
H21 H 0.907192 0.147006 0.862567 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6583(4) 0.1960(3) 0.7902(3) 0.0187(9) Uani 1 1 d . . . . .
C53 C 0.7684(4) 0.1758(3) 0.4463(3) 0.0225(10) Uani 1 1 d . . . . .
H53 H 0.843239 0.180209 0.442008 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7348(3) 0.4059(3) 0.8929(3) 0.0189(8) Uani 1 1 d . . . . .
H2 H 0.778727 0.369804 0.937801 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5894(4) 0.2372(3) 1.1069(3) 0.0187(9) Uani 1 1 d . . . . .
H16 H 0.632389 0.199952 1.151076 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3310(4) 0.0890(3) 0.9302(3) 0.0233(10) Uani 1 1 d . . . . .
H27 H 0.297287 0.053017 0.977603 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6417(4) -0.0037(3) 0.6598(3) 0.0190(9) Uani 1 1 d . . . . .
H39 H 0.716539 -0.000382 0.655477 0.023 Uiso 1 1 calc R U . . .
C48 C 0.3608(4) 0.2115(3) 0.4073(3) 0.0204(9) Uani 1 1 d . . . . .
H48 H 0.387429 0.250230 0.358361 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2213(4) 0.4537(3) 0.8395(3) 0.0222(9) Uani 1 1 d . . . . .
H10 H 0.145908 0.451727 0.840226 0.027 Uiso 1 1 calc R U . . .
C37 C 0.6181(3) 0.1109(2) 0.5228(3) 0.0148(8) Uani 1 1 d . . . . .
C54 C 0.7282(4) 0.1189(3) 0.5146(3) 0.0203(9) Uani 1 1 d . . . . .
H54 H 0.775861 0.084143 0.557275 0.024 Uiso 1 1 calc R U . . .
C36 C 0.5946(4) 0.2511(3) 0.7206(3) 0.0195(9) Uani 1 1 d . . . . .
C5 C 0.6103(4) 0.5121(3) 0.7619(3) 0.0185(9) Uani 1 1 d . . . . .
H5 H 0.568164 0.549312 0.716889 0.022 Uiso 1 1 calc R U . . .
C51 C 0.5917(4) 0.2213(3) 0.3902(3) 0.0191(9) Uani 1 1 d . . . . .
H51 H 0.545572 0.257250 0.347400 0.023 Uiso 1 1 calc R U . . .
C50 C 0.5477(3) 0.1632(2) 0.4594(3) 0.0147(8) Uani 1 1 d . . . . .
C44 C 0.3916(3) 0.1008(2) 0.5391(3) 0.0155(8) Uani 1 1 d . . . . .
C49 C 0.4329(3) 0.1583(2) 0.4677(3) 0.0156(8) Uani 1 1 d . . . . .
C52 C 0.6996(4) 0.2271(3) 0.3834(3) 0.0218(9) Uani 1 1 d . . . . .
H52 H 0.727319 0.266163 0.335593 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4917(4) 0.1405(2) 0.8596(3) 0.0167(9) Uani 1 1 d . . . . .
C32 C 0.4251(4) 0.3072(3) 0.6510(3) 0.0256(10) Uani 1 1 d . . . . .
H32 H 0.349579 0.307396 0.650857 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6475(4) 0.3079(3) 0.6483(3) 0.0257(10) Uani 1 1 d . . . . .
H35 H 0.722771 0.308291 0.646477 0.031 Uiso 1 1 calc R U . . .
C38 C 0.5748(3) 0.0502(2) 0.5958(3) 0.0154(8) Uani 1 1 d . . . . .
C22 C 0.7811(4) 0.0897(3) 0.9264(4) 0.0295(11) Uani 1 1 d . . . . .
H22 H 0.822851 0.052712 0.972010 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4831(4) 0.2514(3) 0.7212(3) 0.0194(9) Uani 1 1 d . . . . .
C45 C 0.2815(4) 0.1005(3) 0.5490(3) 0.0212(9) Uani 1 1 d . . . . .
H45 H 0.253215 0.062556 0.597938 0.025 Uiso 1 1 calc R U . . .
C33 C 0.4728(4) 0.3625(3) 0.5813(3) 0.0258(11) Uani 1 1 d . . . . .
H33 H 0.430073 0.398892 0.535770 0.031 Uiso 1 1 calc R U . . .
C41 C 0.4922(4) -0.0661(3) 0.7352(3) 0.0219(10) Uani 1 1 d . . . . .
H41 H 0.463835 -0.105255 0.782484 0.026 Uiso 1 1 calc R U . . .
C29 C 0.3186(4) 0.1961(3) 0.7956(3) 0.0218(10) Uani 1 1 d . . . . .
H29 H 0.276395 0.232968 0.750270 0.026 Uiso 1 1 calc R U . . .
C43 C 0.4636(3) 0.0447(2) 0.6032(3) 0.0137(8) Uani 1 1 d . . . . .
C42 C 0.4260(4) -0.0149(3) 0.6739(3) 0.0188(9) Uani 1 1 d . . . . .
H42 H 0.351383 -0.019486 0.679165 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7183(4) 0.5118(3) 0.7569(3) 0.0216(9) Uani 1 1 d . . . . .
H4 H 0.750147 0.547771 0.708143 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4295(4) 0.1963(3) 0.7915(3) 0.0171(9) Uani 1 1 d . . . . .
C9 C 0.2687(4) 0.5106(3) 0.7735(3) 0.0217(9) Uani 1 1 d . . . . .
H9 H 0.225719 0.548315 0.730098 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4790(4) 0.2364(3) 1.1096(3) 0.0188(9) Uani 1 1 d . . . . .
H15 H 0.446465 0.198989 1.156139 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4173(4) 0.2901(3) 1.0448(3) 0.0179(9) Uani 1 1 d . . . . .
H14 H 0.342055 0.288960 1.047120 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3767(4) 0.5122(3) 0.7710(3) 0.0187(9) Uani 1 1 d . . . . .
H8 H 0.407846 0.550599 0.724550 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4391(4) 0.0868(3) 0.9276(3) 0.0204(9) Uani 1 1 d . . . . .
H26 H 0.479596 0.048501 0.972390 0.024 Uiso 1 1 calc R U . . .
C40 C 0.6021(4) -0.0609(3) 0.7282(3) 0.0208(9) Uani 1 1 d . . . . .
H40 H 0.649050 -0.096604 0.770356 0.025 Uiso 1 1 calc R U . . .
C34 C 0.5799(4) 0.3632(3) 0.5798(3) 0.0266(11) Uani 1 1 d . . . . .
H34 H 0.611948 0.400636 0.532999 0.032 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
Ga1 Cl4 2.3867(12) . ?
Ga1 Cl1 2.1301(12) . ?
Ga1 Cl2 2.1226(12) . ?
Ga1 Cl3 2.1244(12) . ?
Ga2 Cl5 2.1196(12) . ?
Ga2 Cl6 2.1167(12) . ?
Ga2 Cl4 2.2446(12) . ?
Ga2 Cl7 2.2504(12) . ?
Ga3 Cl8 2.1318(12) . ?
Ga3 Cl10 2.1249(12) . ?
Ga3 Cl7 2.3786(12) . ?
Ga3 Cl9 2.1312(13) . ?
C18 C1 1.461(6) . ?
C18 C13 1.410(6) . ?
C18 C17 1.405(6) . ?
C6 C1 1.421(5) . ?
C6 C7 1.462(6) . ?
C6 C5 1.413(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.378(6) . ?
C3 C4 1.392(6) . ?
C1 C2 1.405(5) . ?
C12 C13 1.468(5) . ?
C12 C11 1.405(6) . ?
C12 C7 1.417(6) . ?
C24 C23 1.410(6) . ?
C24 C19 1.423(6) . ?
C24 C25 1.456(6) . ?
C13 C14 1.399(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.392(7) . ?
C47 C48 1.365(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(7) . ?
C20 C19 1.417(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.365(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.397(6) . ?
C28 C29 1.375(6) . ?
C7 C8 1.417(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.371(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(7) . ?
C19 C36 1.436(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.371(6) . ?
C53 C52 1.389(6) . ?
C2 H2 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.392(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.364(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.407(6) . ?
C39 C40 1.371(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.416(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.394(6) . ?
C37 C54 1.404(6) . ?
C37 C50 1.413(6) . ?
C37 C38 1.466(6) . ?
C54 H54 0.9500 . ?
C36 C35 1.476(6) . ?
C36 C31 1.404(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.365(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.412(6) . ?
C51 C52 1.370(6) . ?
C50 C49 1.459(6) . ?
C44 C49 1.409(6) . ?
C44 C45 1.402(6) . ?
C44 C43 1.465(6) . ?
C52 H52 0.9500 . ?
C25 C30 1.423(6) . ?
C25 C26 1.410(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.412(6) . ?
C32 C33 1.410(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.456(6) . ?
C38 C43 1.414(6) . ?
C22 H22 0.9500 . ?
C31 C30 1.449(6) . ?
C45 H45 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.350(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.359(6) . ?
C41 C40 1.396(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(6) . ?
C43 C42 1.407(6) . ?
C42 H42 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.363(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(6) . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C26 H26 0.9500 . ?
C40 H40 0.9500 . ?
C34 H34 0.9500 . ?

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
Cl1 Ga1 Cl4 98.95(5) . . ?
Cl2 Ga1 Cl4 105.55(5) . . ?
Cl2 Ga1 Cl1 114.69(5) . . ?
Cl2 Ga1 Cl3 117.53(5) . . ?
Cl3 Ga1 Cl4 102.49(5) . . ?
Cl3 Ga1 Cl1 114.36(5) . . ?
Cl5 Ga2 Cl4 109.74(5) . . ?
Cl5 Ga2 Cl7 105.40(5) . . ?
Cl6 Ga2 Cl5 118.46(5) . . ?
Cl6 Ga2 Cl4 107.90(5) . . ?
Cl6 Ga2 Cl7 109.12(5) . . ?
Cl4 Ga2 Cl7 105.48(5) . . ?
Cl8 Ga3 Cl7 102.66(5) . . ?
Cl10 Ga3 Cl8 115.32(5) . . ?
Cl10 Ga3 Cl7 104.75(5) . . ?
Cl10 Ga3 Cl9 116.62(5) . . ?
Cl9 Ga3 Cl8 114.90(6) . . ?
Cl9 Ga3 Cl7 99.36(5) . . ?
Ga2 Cl4 Ga1 110.15(5) . . ?
Ga2 Cl7 Ga3 110.55(5) . . ?
C13 C18 C1 120.3(3) . . ?
C17 C18 C1 121.2(4) . . ?
C17 C18 C13 118.5(4) . . ?
C1 C6 C7 119.9(3) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 121.8(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C6 C1 C18 119.9(4) . . ?
C2 C1 C18 121.7(4) . . ?
C2 C1 C6 118.4(4) . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 C7 118.4(4) . . ?
C7 C12 C13 119.9(4) . . ?
C23 C24 C19 117.6(4) . . ?
C23 C24 C25 122.2(4) . . ?
C19 C24 C25 120.2(4) . . ?
C18 C13 C12 119.9(3) . . ?
C14 C13 C18 119.0(4) . . ?
C14 C13 C12 121.1(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C48 C47 C46 120.2(4) . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.3(4) . . ?
C19 C20 H20 119.4 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.0 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.6(4) . . ?
C22 C23 H23 119.2 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.6(5) . . ?
C12 C7 C6 120.0(4) . . ?
C8 C7 C6 121.7(4) . . ?
C8 C7 C12 118.3(4) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C24 C19 C36 119.4(4) . . ?
C20 C19 C24 119.3(4) . . ?
C20 C19 C36 121.3(4) . . ?
C54 C53 H53 120.1 . . ?
C54 C53 C52 119.8(4) . . ?
C52 C53 H53 120.1 . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C40 C39 C38 122.1(4) . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(4) . . ?
C49 C48 H48 119.3 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C54 C37 C50 118.9(4) . . ?
C54 C37 C38 121.6(4) . . ?
C50 C37 C38 119.5(4) . . ?
C53 C54 C37 121.5(4) . . ?
C53 C54 H54 119.3 . . ?
C37 C54 H54 119.3 . . ?
C19 C36 C35 119.4(4) . . ?
C31 C36 C19 120.5(4) . . ?
C31 C36 C35 120.1(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.0 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C52 C51 C50 121.5(4) . . ?
C37 C50 C49 120.5(4) . . ?
C51 C50 C37 118.2(4) . . ?
C51 C50 C49 121.3(4) . . ?
C49 C44 C43 120.1(4) . . ?
C45 C44 C49 118.5(4) . . ?
C45 C44 C43 121.4(4) . . ?
C48 C49 C50 121.7(4) . . ?
C44 C49 C48 118.4(4) . . ?
C44 C49 C50 119.9(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 C53 120.1(4) . . ?
C51 C52 H52 119.9 . . ?
C30 C25 C24 119.9(4) . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 C30 118.6(4) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C33 C32 C31 123.7(5) . . ?
C36 C35 H35 121.2 . . ?
C34 C35 C36 117.5(4) . . ?
C34 C35 H35 121.2 . . ?
C39 C38 C37 121.6(4) . . ?
C39 C38 C43 118.4(4) . . ?
C43 C38 C37 120.0(4) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C36 C31 C32 117.8(4) . . ?
C36 C31 C30 121.0(4) . . ?
C32 C31 C30 121.1(4) . . ?
C46 C45 C44 122.0(4) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33 120.4 . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C40 119.7(4) . . ?
C40 C41 H41 120.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C38 C43 C44 120.0(4) . . ?
C42 C43 C44 122.2(4) . . ?
C42 C43 C38 117.9(4) . . ?
C41 C42 C43 122.6(4) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C25 C30 C31 118.9(4) . . ?
C29 C30 C25 118.6(4) . . ?
C29 C30 C31 122.6(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 119.9 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C39 C40 C41 119.4(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C35 C34 H34 119.2 . . ?
C33 C34 C35 121.6(4) . . ?
C33 C34 H34 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.961(8)
2 0.039(8)

