# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cc
_database_code_depnum_ccdc_archive 'CCDC 2492463'
loop_
_audit_author_name
_audit_author_address
'Sergei Novikov' 'University of Georgia'
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2025-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Ga, C6 N'
_chemical_formula_sum            'C6 Br4 Ga N'
_chemical_formula_weight         475.43
_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
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           9
_space_group_name_H-M_alt        Cc
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   7.553(6)
_cell_length_b                   14.467(11)
_cell_length_c                   14.113(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.32(2)
_cell_angle_gamma                90
_cell_volume                     1507(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4781
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      21.21
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.576
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    12.396
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.6953.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22302
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_temperature      301.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                1892
_reflns_number_total             3895
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.052
_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)+(0.0628P)²+3.1927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C4-C3
 1.54 with sigma of 0.02
 C5-C6
 1.54 with sigma of 0.02
 C1-C2
 1.54 with sigma of 0.02
 C1-N1
 1.4 with sigma of 0.02
 C2-N1
 2.6 with sigma of 0.04
 N1-C6
 2.6 with sigma of 0.04
 N1-C4
 2.6 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.69909(19) 0.36565(11) 0.60677(12) 0.0668(4) Uani 1 1 d . . . . .
Br4 Br 0.7170(3) 0.38273(14) 0.44440(15) 0.1019(6) Uani 1 1 d . . . . .
Br3 Br 0.9387(3) 0.27686(14) 0.68637(16) 0.1035(7) Uani 1 1 d . . . . .
Br1 Br 0.7057(3) 0.51183(13) 0.67516(16) 0.1027(7) Uani 1 1 d . . . . .
Br2 Br 0.4254(3) 0.29614(17) 0.60933(16) 0.1083(7) Uani 1 1 d . . . . .
N1 N 0.325(3) 0.5420(12) 0.4006(16) 0.114(5) Uani 1 1 d D . . . .
C5 C 0.239(5) 0.498(2) 0.310(3) 0.162(11) Uani 1 1 d D . . . .
C6 C 0.181(5) 0.4002(17) 0.318(3) 0.201(18) Uani 1 1 d D . . . .
C2 C 0.055(5) 0.589(3) 0.455(4) 0.24(2) Uani 1 1 d D . . A 1
C4 C 0.572(4) 0.6586(18) 0.419(2) 0.149(10) Uani 1 1 d D . . . .
C1 C 0.241(5) 0.546(2) 0.483(2) 0.176(13) Uani 1 1 d D U . . .
C3 C 0.397(5) 0.622(2) 0.360(4) 0.25(3) Uani 1 1 d D . . . .


_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 Br4 2.337(3) . ?
Ga1 Br3 2.306(3) . ?
Ga1 Br1 2.321(3) . ?
Ga1 Br2 2.306(3) . ?
N1 C5 1.44(4) . ?
N1 C1 1.44(2) . ?
N1 C3 1.45(4) . ?
C5 C6 1.50(2) . ?
C2 C1 1.52(2) . ?
C4 C3 1.50(3) . ?

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
Br3 Ga1 Br4 109.46(11) . . ?
Br3 Ga1 Br1 111.09(10) . . ?
Br3 Ga1 Br2 111.25(12) . . ?
Br1 Ga1 Br4 108.10(10) . . ?
Br2 Ga1 Br4 107.51(10) . . ?
Br2 Ga1 Br1 109.31(11) . . ?
C5 N1 C3 98(3) . . ?
C1 N1 C5 123(2) . . ?
C1 N1 C3 124(3) . . ?
N1 C5 C6 116(3) . . ?
N1 C1 C2 110(3) . . ?
N1 C3 C4 115(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
C5 N1 C1 C2 -55(4) . . . . ?
C5 N1 C3 C4 -148(4) . . . . ?
C1 N1 C5 C6 -54(4) . . . . ?
C1 N1 C3 C4 73(4) . . . . ?
C3 N1 C5 C6 167(3) . . . . ?
C3 N1 C1 C2 74(4) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT241_cc                  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C3 Check 
RESPONSE: Organic part is strongly affected by thermal motions
;
_vrf_PLAT242_cc                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: Organic part is strongly affected by thermal motions
;
_vrf_PLAT341_cc                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04667 Ang.  
RESPONSE: Organic part is strongly affected by thermal motions
;
####################################################################### 
# 
# 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_cc-copy
_database_code_depnum_ccdc_archive 'CCDC 2492467'
loop_
_audit_author_name
_audit_author_address
'Sergei Novikov' 'University of Georgia'
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2025-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga I4, C6 N'
_chemical_formula_sum            'C6 Ga I4 N'
_chemical_formula_weight         663.39
_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'
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'
N N 0.0061 0.0033 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   7.8828(5)
_cell_length_b                   15.0869(10)
_cell_length_c                   14.5970(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.596(2)
_cell_angle_gamma                90
_cell_volume                     1700.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8566
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.846
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8420.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28504
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.081
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                2676
_reflns_number_total             4746
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.694
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Flack x determined using 967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+8.5290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-C5 = N1-C1
 1.54 with sigma of 0.02
 N1-C3
 1.5 with sigma of 0.02
 C3-C4
 1.49 with sigma of 0.02
 C2-C1
 1.54 with sigma of 0.02
 N1-C4
 2.52 with sigma of 0.04
 N1-C3 \\sim N1-C5 \\sim N1-C1
 with sigma of 0.02
 C5-C1 \\sim C1-C3
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
N1 \\sim C5 \\sim C1 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 N1, C5, C1, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I4 I 0.53236(17) 0.51736(7) 0.60548(9) 0.0850(4) Uani 1 1 d . . . . .
I1 I 0.55863(16) 0.37473(9) 0.36925(8) 0.0876(4) Uani 1 1 d . . . . .
I3 I 0.76600(16) 0.26826(9) 0.63065(10) 0.0874(4) Uani 1 1 d . . . . .
I2 I 0.23349(16) 0.29218(10) 0.54121(11) 0.1002(5) Uani 1 1 d . . . . .
Ga1 Ga 0.52443(19) 0.36158(9) 0.53902(11) 0.0535(4) Uani 1 1 d . . . . .
C6 C 0.392(4) 0.6501(16) 0.345(2) 0.134(10) Uani 1 1 d . . . . .
C2 C -0.102(6) 0.586(3) 0.387(4) 0.24(2) Uani 1 1 d D U . A 1
N1 N 0.154(3) 0.5425(13) 0.3398(18) 0.139(7) Uani 1 1 d D U . . .
C5 C 0.235(5) 0.626(2) 0.311(3) 0.203(15) Uani 1 1 d D U . . .
C1 C 0.068(5) 0.543(3) 0.423(2) 0.193(14) Uani 1 1 d D U . . .
C3 C 0.061(5) 0.502(2) 0.249(2) 0.175(11) Uani 1 1 d D U . . .
C4 C 0.019(5) 0.408(2) 0.265(3) 0.186(15) Uani 1 1 d D 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
I4 Ga1 2.5386(17) . ?
I1 Ga1 2.5537(19) . ?
I3 Ga1 2.5246(19) . ?
I2 Ga1 2.5272(19) . ?
C6 C5 1.29(4) . ?
C2 C1 1.49(3) . ?
N1 C5 1.515(18) . ?
N1 C1 1.504(18) . ?
N1 C3 1.505(18) . ?
C3 C4 1.48(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
I4 Ga1 I1 107.43(7) . . ?
I3 Ga1 I4 110.84(7) . . ?
I3 Ga1 I1 110.00(7) . . ?
I3 Ga1 I2 110.61(7) . . ?
I2 Ga1 I4 109.35(7) . . ?
I2 Ga1 I1 108.52(7) . . ?
C1 N1 C5 120(3) . . ?
C1 N1 C3 119(2) . . ?
C3 N1 C5 105(3) . . ?
C6 C5 N1 123(3) . . ?
C2 C1 N1 104(3) . . ?
C4 C3 N1 110(2) . . ?

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 N1 C1 C2 78(4) . . . . ?
C5 N1 C3 C4 164(3) . . . . ?
C1 N1 C5 C6 87(5) . . . . ?
C1 N1 C3 C4 -58(5) . . . . ?
C3 N1 C5 C6 -135(5) . . . . ?
C3 N1 C1 C2 -54(4) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT241_cc-copy             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C5 Check 
RESPONSE: Organic part is affected by thermal motions
;
_vrf_PLAT242_cc-copy             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: Organic part is affected by thermal motions
;
_vrf_PLAT342_cc-copy             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.05 Ang.  
RESPONSE: Organic part is affected by thermal motions
;
####################################################################### 
# 
# 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_p63mc
_database_code_depnum_ccdc_archive 'CCDC 2492464'
loop_
_audit_author_name
_audit_author_address
'Sergei Novikov' 'University of Georgia'
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2025-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl2 Ga0.5), 2(C4 N0.5)'
_chemical_formula_sum            'C8 Cl4 Ga N'
_chemical_formula_weight         321.61
_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'
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'
N N 0.0061 0.0033 '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      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   8.2244(11)
_cell_length_b                   8.2244(11)
_cell_length_c                   13.259(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     776.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1210 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.6220.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17406
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         3.073
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                481
_reflns_number_total             833
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         833
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1068P)²+3.2536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2555
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95117
 0.04883
2. Restrained distances
 C2-C1
 1.54 with sigma of 0.02
 N1-C3
 1.47 with sigma of 0.02
3. Others
 Fixed Sof: C3(1) C4(1) C1(0.16665)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.000000 1.000000 0.3970(3) 0.0591(11) Uani 1 6 d S T P . .
Cl2 Cl 1.000000 1.000000 0.5606(5) 0.082(4) Uani 1 6 d S T P . .
Cl1 Cl 0.7131(8) 0.8566(4) 0.3432(7) 0.0926(19) Uani 1 2 d S T P . .
N1 N 0.333333 0.666667 0.656(2) 0.040(5) Uiso 1 6 d DS . P . .
C2 C 0.333333 0.666667 0.841(6) 0.18(3) Uiso 1 6 d DS . P . .
C3 C 0.403(4) 0.805(8) 0.575(3) 0.25(4) Uiso 1 2 d DS . P . .
C4 C 0.506(6) 1.011(11) 0.596(4) 0.18(2) Uiso 1 2 d S . P . .
C1 C 0.271(5) 0.729(5) 0.745(4) 0.070(16) Uiso 0.3333 2 d DS . P . .


_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 Cl2 2.169(8) . ?
Ga1 Cl1 2.164(6) 2_765 ?
Ga1 Cl1 2.164(6) 3_675 ?
Ga1 Cl1 2.164(6) . ?
N1 C3 1.46(3) . ?
N1 C3 1.46(3) 3_565 ?
N1 C3 1.46(3) 2_665 ?
N1 C1 1.47(6) 3_565 ?
N1 C1 1.47(6) 2_665 ?
N1 C1 1.47(6) . ?
C2 C1 1.55(3) . ?
C2 C1 1.55(3) 3_565 ?
C2 C1 1.55(3) 2_665 ?
C3 C3 1.71(10) 2_665 ?
C3 C3 1.71(10) 3_565 ?
C3 C4 1.50(10) . ?
C1 C1 1.53(12) 2_665 ?
C1 C1 1.53(12) 3_565 ?

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 Cl2 109.2(3) . . ?
Cl1 Ga1 Cl2 109.2(3) 2_765 . ?
Cl1 Ga1 Cl2 109.2(3) 3_675 . ?
Cl1 Ga1 Cl1 109.7(3) . 2_765 ?
Cl1 Ga1 Cl1 109.7(3) 3_675 2_765 ?
Cl1 Ga1 Cl1 109.7(3) 3_675 . ?
C3 N1 C3 71(4) 3_565 2_665 ?
C3 N1 C3 71(4) 3_565 . ?
C3 N1 C3 71(4) 2_665 . ?
C3 N1 C1 113(3) 3_565 3_565 ?
C3 N1 C1 175(4) . 2_665 ?
C3 N1 C1 113(3) . . ?
C3 N1 C1 113(3) 2_665 2_665 ?
C3 N1 C1 113(3) . 3_565 ?
C3 N1 C1 175(4) 3_565 . ?
C3 N1 C1 113(3) 3_565 2_665 ?
C3 N1 C1 175(4) 2_665 3_565 ?
C3 N1 C1 113(3) 2_665 . ?
C1 N1 C1 63(4) 3_565 2_665 ?
C1 N1 C1 63(4) 3_565 . ?
C1 N1 C1 63(4) 2_665 . ?
C1 C2 C1 59(5) . 3_565 ?
C1 C2 C1 59(5) 2_665 3_565 ?
C1 C2 C1 59(5) . 2_665 ?
N1 C3 C3 54(2) . 3_565 ?
N1 C3 C3 54(2) . 2_665 ?
N1 C3 C4 121(4) . . ?
C3 C3 C3 60.001(16) 3_565 2_665 ?
C4 C3 C3 148.2(8) . 2_665 ?
C4 C3 C3 148.2(8) . 3_565 ?
N1 C1 C2 108(5) . . ?
N1 C1 C1 59(2) . 3_565 ?
N1 C1 C1 59(2) . 2_665 ?
C1 C1 C2 60(2) 3_565 . ?
C1 C1 C2 60(3) 2_665 . ?
C1 C1 C1 60.00(4) 3_565 2_665 ?

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
C3 N1 C3 C3 -76(2) 2_665 . . 3_565 ?
C3 N1 C3 C3 76(2) 3_565 . . 2_665 ?
C3 N1 C3 C4 142.0(12) 2_665 . . . ?
C3 N1 C3 C4 -142.0(12) 3_565 . . . ?
C3 N1 C1 C2 -140.7(19) . . . . ?
C3 N1 C1 C2 140.7(18) 2_665 . . . ?
C3 N1 C1 C1 104.8(16) 2_665 . . 2_665 ?
C3 N1 C1 C1 -104.8(16) . . . 3_565 ?
C3 N1 C1 C1 177(2) 2_665 . . 3_565 ?
C3 N1 C1 C1 -177(2) . . . 2_665 ?
C1 N1 C3 C3 107.6(17) 3_565 . . 3_565 ?
C1 N1 C3 C3 176(3) . . . 3_565 ?
C1 N1 C3 C3 -176(3) 3_565 . . 2_665 ?
C1 N1 C3 C3 -107.6(17) . . . 2_665 ?
C1 N1 C3 C4 -34.4(19) 3_565 . . . ?
C1 N1 C3 C4 34.4(19) . . . . ?
C1 N1 C1 C2 35.9(9) 2_665 . . . ?
C1 N1 C1 C2 -35.9(9) 3_565 . . . ?
C1 N1 C1 C1 71.7(18) 2_665 . . 3_565 ?
C1 N1 C1 C1 -71.7(18) 3_565 . . 2_665 ?
C1 C2 C1 N1 35.1(10) 3_565 . . . ?
C1 C2 C1 N1 -35.1(10) 2_665 . . . ?
C1 C2 C1 C1 -70(2) 2_665 . . 3_565 ?
C1 C2 C1 C1 70(2) 3_565 . . 2_665 ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95117
2 0.04883

_vrf_PLAT241_p63mc               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C3 Check 
RESPONSE: Site symmetry of organic cation is higher than cation symmetry. Cation is affected by thermal motions. 
;
_vrf_PLAT242_p63mc               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: Site symmetry of organic cation is higher than cation symmetry. Cation is affected by thermal motions. 
;
# start Validation Reply Form
_vrf_PLAT341_p63mc               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.08667 Ang.  
RESPONSE: Site symmetry of organic cation is higher than cation symmetry. Cation is affected by thermal motions. 
;
####################################################################### 
# 
# 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_p63mc_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2492466'
loop_
_audit_author_name
_audit_author_address
'Sergei Novikov' 'University of Georgia'
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2025-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br2 Ga0.5), 2(C4 N0.5)'
_chemical_formula_sum            'C8 Br4 Ga N'
_chemical_formula_weight         499.45
_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
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   8.3651(6)
_cell_length_b                   8.3651(6)
_cell_length_c                   13.6354(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     826.31(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    11.306
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1210 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.6220.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18902
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         2.812
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                508
_reflns_number_total             878
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         878
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+2.2961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C3-C2
 1.54 with sigma of 0.02
 C4-C1
 1.54 with sigma of 0.02
 N1-C3
 1.47 with sigma of 0.02
 N1-C4
 1.47 with sigma of 0.02
2. Others
 Fixed Sof: C4(0.3333)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 1.000000 0.3526(3) 0.0604(11) Uani 1 6 d S T P . .
Br1 Br 0.000000 1.000000 0.5223(2) 0.0787(13) Uani 1 6 d S T P . .
Br2 Br 0.15091(15) 0.84909(15) 0.2968(2) 0.0896(10) Uani 1 2 d S T P . .
N1 N 0.333333 0.666667 0.6090(18) 0.042(5) Uiso 1 6 d DS . P . .
C1 C 0.333333 0.666667 0.795(5) 0.131(18) Uiso 1 6 d DS . P . .
C2 C 0.508(4) 1.017(7) 0.555(3) 0.134(15) Uiso 1 2 d DS . P . .
C3 C 0.405(3) 0.810(7) 0.533(4) 0.41(10) Uiso 1 2 d DS . P . .
C4 C 0.277(4) 0.553(8) 0.698(3) 0.086(19) Uiso 0.3333 2 d DS . P . .


_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 2.313(4) . ?
Ga1 Br2 2.315(3) . ?
Ga1 Br2 2.315(3) 2_675 ?
Ga1 Br2 2.315(3) 3_465 ?
N1 C3 1.47(3) 2_665 ?
N1 C3 1.47(3) 3_565 ?
N1 C3 1.47(3) . ?
N1 C4 1.47(3) . ?
N1 C4 1.47(3) 2_665 ?
N1 C4 1.47(3) 3_565 ?
C1 C4 1.55(3) . ?
C1 C4 1.55(3) 2_665 ?
C1 C4 1.55(3) 3_565 ?
C2 C3 1.53(3) . ?
C3 C3 1.80(8) 3_565 ?
C3 C3 1.80(8) 2_665 ?
C4 C4 1.42(11) 2_665 ?
C4 C4 1.42(11) 3_565 ?

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 Br2 109.18(12) . 3_465 ?
Br1 Ga1 Br2 109.18(12) . 2_675 ?
Br1 Ga1 Br2 109.18(12) . . ?
Br2 Ga1 Br2 109.76(12) 3_465 2_675 ?
Br2 Ga1 Br2 109.76(12) 2_675 . ?
Br2 Ga1 Br2 109.76(12) 3_465 . ?
C3 N1 C3 76(4) 3_565 . ?
C3 N1 C3 76(4) 2_665 3_565 ?
C3 N1 C3 76(4) 2_665 . ?
C4 N1 C3 169(4) 3_565 3_565 ?
C4 N1 C3 113(3) 3_565 2_665 ?
C4 N1 C3 169(4) 2_665 2_665 ?
C4 N1 C3 113(3) 3_565 . ?
C4 N1 C3 113(3) . 3_565 ?
C4 N1 C3 169(4) . . ?
C4 N1 C3 113(3) . 2_665 ?
C4 N1 C3 113(3) 2_665 3_565 ?
C4 N1 C3 113(3) 2_665 . ?
C4 N1 C4 58(5) 2_665 . ?
C4 N1 C4 58(5) 3_565 2_665 ?
C4 N1 C4 58(5) 3_565 . ?
C4 C1 C4 55(4) 3_565 2_665 ?
C4 C1 C4 55(4) . 2_665 ?
C4 C1 C4 55(4) . 3_565 ?
N1 C3 C2 123(4) . . ?
N1 C3 C3 52(2) . 2_665 ?
N1 C3 C3 52(2) . 3_565 ?
C2 C3 C3 148.0(7) . 2_665 ?
C2 C3 C3 148.0(8) . 3_565 ?
C3 C3 C3 59.999(17) 3_565 2_665 ?
N1 C4 C1 114(5) . . ?
C4 C4 N1 61(2) 3_565 . ?
C4 C4 N1 61(2) 2_665 . ?
C4 C4 C1 63(2) 2_665 . ?
C4 C4 C1 63(2) 3_565 . ?
C4 C4 C4 60.001(8) 2_665 3_565 ?

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
C3 N1 C3 C2 140.7(13) 2_665 . . . ?
C3 N1 C3 C2 -140.7(13) 3_565 . . . ?
C3 N1 C3 C3 -79(3) 2_665 . . 3_565 ?
C3 N1 C3 C3 79(3) 3_565 . . 2_665 ?
C3 N1 C4 C1 -138.3(17) 2_665 . . . ?
C3 N1 C4 C1 138.3(17) 3_565 . . . ?
C3 N1 C4 C1 0.00(11) . . . . ?
C3 N1 C4 C4 -34.9(8) . . . 2_665 ?
C3 N1 C4 C4 34.9(9) . . . 3_565 ?
C3 N1 C4 C4 -173(2) 2_665 . . 2_665 ?
C3 N1 C4 C4 103.4(15) 3_565 . . 2_665 ?
C3 N1 C4 C4 -103.4(15) 2_665 . . 3_565 ?
C3 N1 C4 C4 173(2) 3_565 . . 3_565 ?
C4 N1 C3 C2 32(2) 3_565 . . . ?
C4 N1 C3 C2 0.00(10) . . . . ?
C4 N1 C3 C2 -32(2) 2_665 . . . ?
C4 N1 C3 C3 109(2) 2_665 . . 3_565 ?
C4 N1 C3 C3 -140.7(13) . . . 2_665 ?
C4 N1 C3 C3 -172(3) 2_665 . . 2_665 ?
C4 N1 C3 C3 140.7(12) . . . 3_565 ?
C4 N1 C3 C3 172(3) 3_565 . . 3_565 ?
C4 N1 C3 C3 -109(2) 3_565 . . 2_665 ?
C4 N1 C4 C1 -34.9(8) 3_565 . . . ?
C4 N1 C4 C1 34.9(9) 2_665 . . . ?
C4 N1 C4 C4 69.8(17) 2_665 . . 3_565 ?
C4 N1 C4 C4 -69.8(17) 3_565 . . 2_665 ?
C4 C1 C4 N1 -34.2(8) 2_665 . . . ?
C4 C1 C4 N1 34.2(8) 3_565 . . . ?
C4 C1 C4 C4 -68.5(15) 2_665 . . 3_565 ?
C4 C1 C4 C4 68.5(15) 3_565 . . 2_665 ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT241_p63mc               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C3 Check 
RESPONSE: Organic cation is disordered and affected by thermal motions
;
_vrf_PLAT242_p63mc               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: Organic cation is disordered and affected by thermal motions
;
_vrf_PLAT341_p63mc               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.07 Ang.  
RESPONSE: Organic cation is disordered and affected by thermal motions
;
####################################################################### 
# 
# 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_pnnm
_database_code_depnum_ccdc_archive 'CCDC 2492465'
loop_
_audit_author_name
_audit_author_address
'Sergei Novikov' 'University of Georgia'
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2025-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Ga0.5 I2), 2(C4 N0.5)'
_chemical_formula_sum            'C8 Ga I4 N'
_chemical_formula_weight         687.41
_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'
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'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'

_cell_length_a                   8.4479(6)
_cell_length_b                   14.2031(10)
_cell_length_c                   15.1904(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1822.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5294
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.637
_shelx_estimated_absorpt_T_min   0.492
_exptl_absorpt_coefficient_mu    8.259
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.8543.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.980
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2432
_reflns_number_total             5150
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(19)
_refine_ls_extinction_coef       0.00035(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+9.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1245
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62162
 0.37838
2. Restrained distances
 N1-C13 = N1-C15 = C15-C16
 1.54 with sigma of 0.02
 N1-C9
 1.5 with sigma of 0.02
 N2-C3
 1.55 with sigma of 0.02
 N2-C1 = N2-C7 = C7-C8
 1.54 with sigma of 0.02
 N2-C5
 1.5 with sigma of 0.02
 N1-C9 = N1-C11 = N1-C13 = N1-C15
 1.43 with sigma of 0.02
 N2-C1 = N2-C3 = N2-C5 = N2-C7
 1.43 with sigma of 0.02
 C4-C3 = C8-C7 = C2-C1
 1.54 with sigma of 0.02
 C16-C15 = C12-C11
 1.54 with sigma of 0.02
 C6-C5_$1
 1.54 with sigma of 0.02
 N2-C8
 2.6 with sigma of 0.04
 N2-C2
 2.6 with sigma of 0.04
 N2-C4
 2.6 with sigma of 0.04
 N1-C16
 2.6 with sigma of 0.04
 N1-C12
 2.6 with sigma of 0.04
 N2-C6
 2.6 with sigma of 0.04
 N1-C9 \\sim N1-C13 \\sim N1-C15
 with sigma of 0.02
 C13-C15 \\sim C15-C9
 with sigma of 0.04
 N1-C12 \\sim N1-C16
 with sigma of 0.04
 N2-C3 \\sim N2-C5 \\sim N2-C1 \\sim N2-C7
 with sigma of 0.02
 C3-C1 \\sim C1-C7 \\sim C7-C5 \\sim C5-C3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N1 \\sim C9 \\sim C12 \\sim C13 \\sim C15 \\sim C16: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N2 \\sim C1 \\sim C3 \\sim C5 \\sim C7 \\sim C8: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 N1, C9, C12, C13, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C1, C3, C5, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C9(0.5) C11(0.5) C13(0.5) C15(0.5) C1(0.5) C3(0.5) C4(0.5) C5(0.5)
 C7(0.5) C8(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I -0.500000 -0.0046(3) 0.1611(4) 0.094(2) Uani 1 2 d S T P . .
I2 I -0.2528(4) -0.0097(2) -0.0752(3) 0.0767(14) Uani 1 1 d . . . . .
I3 I -0.500000 0.2283(3) 0.0037(4) 0.0663(13) Uani 1 2 d S T P . .
Ga1 Ga -0.500000 0.0502(4) 0.0025(5) 0.0511(17) Uani 1 2 d S T P . .
I4 I -0.500000 0.2701(2) 0.3230(4) 0.0531(11) Uani 1 2 d S T P . .
I5 I -0.500000 0.5084(3) 0.1647(4) 0.0853(19) Uani 1 2 d S T P . .
I6 I -0.2550(4) 0.5094(2) 0.4033(2) 0.0709(11) Uani 1 1 d . . . . .
Ga2 Ga -0.500000 0.4505(4) 0.3237(5) 0.0408(14) Uani 1 2 d S T P . .
N1 N 0.000000 0.748(3) 0.162(2) 0.052(4) Uiso 1 2 d DS U P . .
C9 C -0.114(4) 0.680(2) 0.119(3) 0.043(12) Uiso 0.5 1 d D U P A -1
C11 C -0.095(6) 0.814(3) 0.216(4) 0.11(3) Uiso 0.5 1 d D . P A -1
C12 C -0.237(4) 0.776(2) 0.269(3) 0.096(14) Uiso 1 1 d D . . . .
C13 C 0.062(4) 0.693(2) 0.239(2) 0.057(13) Uiso 0.5 1 d D U P A -1
C15 C 0.107(3) 0.8034(19) 0.104(2) 0.038(9) Uiso 0.5 1 d D U P A -1
C16 C 0.226(3) 0.7421(18) 0.050(2) 0.068(10) Uiso 1 1 d D U . . .
N2 N 0.000000 0.2500(17) 0.1707(16) 0.035(4) Uiso 1 2 d DS U P . .
C1 C -0.092(3) 0.244(3) 0.0870(18) 0.054(15) Uiso 0.5 1 d D U P B -1
C2 C 0.000000 0.2428(19) -0.0022(17) 0.034(7) Uiso 1 2 d DS . P . .
C3 C 0.117(3) 0.1687(19) 0.177(3) 0.042(13) Uiso 0.5 1 d D U P B -1
C4 C 0.041(4) 0.0715(18) 0.190(2) 0.034(9) Uiso 0.5 1 d D . P B -1
C5 C -0.098(4) 0.254(3) 0.252(2) 0.065(17) Uiso 0.5 1 d D U P B -1
C7 C 0.115(3) 0.3323(18) 0.168(2) 0.037(12) Uiso 0.5 1 d D U P B -1
C8 C 0.033(4) 0.4291(18) 0.170(2) 0.040(11) Uiso 0.5 1 d D U P B -1
C6 C 0.000000 0.265(4) 0.340(3) 0.14(3) Uiso 1 2 d DS . P . .


_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
I1 Ga1 2.531(12) . ?
I2 Ga1 2.545(6) . ?
I3 Ga1 2.530(7) . ?
I4 Ga2 2.562(6) . ?
I5 Ga2 2.551(11) . ?
I6 Ga2 2.539(5) . ?
N1 C9 1.507(15) . ?
N1 C11 1.49(3) . ?
N1 C13 1.491(15) . ?
N1 C15 1.494(14) . ?
C11 C12 1.54(3) . ?
C15 C16 1.555(18) . ?
N2 C1 1.493(14) . ?
N2 C3 1.525(14) . ?
N2 C5 1.485(14) 4 ?
N2 C5 1.485(14) . ?
N2 C7 1.522(14) . ?
C1 C2 1.56(2) . ?
C3 C4 1.54(2) . ?
C5 C6 1.58(2) . ?
C7 C8 1.540(18) . ?

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
I1 Ga1 I2 109.8(2) . 4_455 ?
I1 Ga1 I2 109.8(2) . . ?
I2 Ga1 I2 110.3(3) 4_455 . ?
I3 Ga1 I1 107.5(3) . . ?
I3 Ga1 I2 109.7(2) . . ?
I3 Ga1 I2 109.7(2) . 4_455 ?
I5 Ga2 I4 108.6(3) . . ?
I6 Ga2 I4 109.35(18) 4_455 . ?
I6 Ga2 I4 109.35(18) . . ?
I6 Ga2 I5 110.2(2) . . ?
I6 Ga2 I5 110.2(2) 4_455 . ?
I6 Ga2 I6 109.2(3) . 4_455 ?
C11 N1 C9 107.4(19) . . ?
C11 N1 C13 95(4) . . ?
C11 N1 C15 108(3) . . ?
C13 N1 C9 103(3) . . ?
C13 N1 C15 121.6(18) . . ?
C15 N1 C9 118(2) . . ?
N1 C11 C12 119(3) . . ?
N1 C15 C16 113.7(18) . . ?
C1 N2 C3 110.7(19) . . ?
C1 N2 C7 110.7(18) . . ?
C5 N2 C1 178(2) 4 . ?
C5 N2 C1 114.9(14) . . ?
C5 N2 C3 109.7(19) . . ?
C5 N2 C3 67(2) 4 . ?
C5 N2 C5 67(3) 4 . ?
C5 N2 C7 69(2) 4 . ?
C5 N2 C7 110.2(19) . . ?
C7 N2 C3 99.6(10) . . ?
N2 C1 C2 119(2) . . ?
N2 C3 C4 115(2) . . ?
N2 C5 C6 115(3) . . ?
N2 C7 C8 113(2) . . ?
C5 C6 C5 63(3) . 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
C9 N1 C11 C12 40(7) . . . . ?
C9 N1 C15 C16 -64(4) . . . . ?
C11 N1 C15 C16 174(4) . . . . ?
C13 N1 C11 C12 -66(5) . . . . ?
C13 N1 C15 C16 66(4) . . . . ?
C15 N1 C11 C12 168(5) . . . . ?
N2 C5 C6 C5 -3(5) . . . 4 ?
C1 N2 C3 C4 -69(3) . . . . ?
C1 N2 C5 C6 -177(3) . . . . ?
C1 N2 C7 C8 69(3) . . . . ?
C3 N2 C1 C2 -57(3) . . . . ?
C3 N2 C5 C6 57(4) . . . . ?
C3 N2 C7 C8 -175(2) . . . . ?
C5 N2 C1 C2 178(2) . . . . ?
C5 N2 C3 C4 113(4) 4 . . . ?
C5 N2 C3 C4 59(3) . . . . ?
C5 N2 C5 C6 4(5) 4 . . . ?
C5 N2 C7 C8 -114(3) 4 . . . ?
C5 N2 C7 C8 -59(3) . . . . ?
C7 N2 C1 C2 52(3) . . . . ?
C7 N2 C3 C4 175(3) . . . . ?
C7 N2 C5 C6 -51(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62162
2 0.37838

