# Supplementary Information (SI) for ChemComm.
# 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. 
# 
#######################################################################

data_t
_database_code_depnum_ccdc_archive 'CCDC 2374235'
loop_
_audit_author_name
_audit_author_address
yangzhao
;NanChang University
China
;
_audit_update_record             
;
2024-09-07 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         ' C3.49 H10.46 N, C3.51 H7.54, Cl4 Ga'
_chemical_formula_sum            'C7 H18 Cl4 Ga N'
_chemical_formula_weight         327.761
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x,-y,z+1/2
5 -x,-y,-z
6 -x,y-1/2,z
7 x,-y-1/2,z-1/2
8 x,y,-z-1/2

_symmetry_Int_Tables_number      57
_cell_length_a                   6.8857(3)
_cell_length_b                   13.7480(6)
_cell_length_c                   14.6331(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1385.24(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    230
_cell_measurement_theta_max      30.8250
_cell_measurement_theta_min      2.9350
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_min  0.74429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             667.701
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.8700
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15084
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.8700
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.85
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_temperature      230
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.8700
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                1497
_reflns_number_total             1960
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.7407
_refine_diff_density_min         -0.8469
_refine_diff_density_rms         0.1412
_refine_ls_d_res_high            0.6930
_refine_ls_d_res_low             6.8740
_refine_ls_goodness_of_fit_ref   1.0649
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.0306
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+5.1948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1215
_olex2_refinement_description    
;
1. Shared sites
{C4, N1}
2. Others
 Fixed Sof: Ga1(0.5) Cl1(0.5) Cl2(0.5) N1(0.5) C4(0.5)
 Fixed U13: Ga1(0) Cl1(0) Cl2(0)
 Fixed U23: Ga1(0) Cl1(0) Cl2(0)
 Fixed Z: Ga1(0.75) Cl1(0.75) Cl2(0.75)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ga1 Ga 0.57471(12) 0.19370(5) 0.75 0.0499(2) Uani 1.000000 2 S T P .
Cl1 Cl 0.8818(3) 0.23171(15) 0.75 0.0712(6) Uani 1.000000 2 S T P .
Cl2 Cl 0.5512(3) 0.03609(12) 0.75 0.0554(4) Uani 1.000000 2 S T P .
Cl3 Cl 0.4421(2) 0.25072(11) 0.62712(8) 0.0800(4) Uani 1.000000 1 . . . .
N1 N -0.0588(5) 0.4653(3) 0.5301(2) 0.0468(8) Uani 0.500000 1 D U P 1
C1 C -0.0335(13) 0.4783(7) 0.6311(4) 0.0573(18) Uani 0.581(6) 1 D U P 1
H1a H 0.094(4) 0.456(4) 0.6490(7) 0.086(3) Uiso 0.581(6) 1 GR . P 1
H1b H -0.047(8) 0.5466(9) 0.6465(7) 0.086(3) Uiso 0.581(6) 1 GR . P 1
H1c H -0.132(6) 0.441(4) 0.6632(4) 0.086(3) Uiso 0.581(6) 1 GR . P 1
C2 C -0.2753(9) 0.4950(6) 0.5083(5) 0.0588(18) Uani 0.581(6) 1 D U P 1
H2a H -0.296(3) 0.5624(15) 0.525(4) 0.088(3) Uiso 0.581(6) 1 GR . P 1
H2b H -0.300(3) 0.487(4) 0.4434(9) 0.088(3) Uiso 0.581(6) 1 GR . P 1
H2c H -0.3632(9) 0.454(3) 0.543(3) 0.088(3) Uiso 0.581(6) 1 GR . P 1
C3 C -0.0454(12) 0.3597(4) 0.5038(6) 0.0606(18) Uani 0.581(6) 1 D U P 1
H3a H -0.072(9) 0.3528(7) 0.4391(10) 0.091(3) Uiso 0.581(6) 1 GR . P 1
H3b H 0.084(3) 0.3358(13) 0.517(4) 0.091(3) Uiso 0.581(6) 1 GR . P 1
H3c H -0.139(6) 0.3226(8) 0.539(3) 0.091(3) Uiso 0.581(6) 1 GR . P 1
C1A C -0.1258(17) 0.5097(8) 0.6190(6) 0.058(2) Uani 0.419(6) 1 D U P 2
H1Aa H -0.019(4) 0.545(5) 0.647(3) 0.088(3) Uiso 0.419(6) 1 GR . P 2
H1Ab H -0.233(8) 0.554(5) 0.6073(9) 0.088(3) Uiso 0.419(6) 1 GR . P 2
H1Ac H -0.169(11) 0.4586(9) 0.660(2) 0.088(3) Uiso 0.419(6) 1 GR . P 2
C2A C -0.2029(14) 0.3980(7) 0.4882(7) 0.060(2) Uani 0.419(6) 1 D U P 2
H2Aa H -0.319(5) 0.4340(14) 0.472(6) 0.090(3) Uiso 0.419(6) 1 GR . P 2
H2Ab H -0.147(5) 0.369(5) 0.434(3) 0.090(3) Uiso 0.419(6) 1 GR . P 2
H2Ac H -0.237(10) 0.348(4) 0.532(2) 0.090(3) Uiso 0.419(6) 1 GR . P 2
C3A C 0.1173(13) 0.3957(7) 0.5618(7) 0.059(2) Uani 0.419(6) 1 D U P 2
H3Aa H 0.185(8) 0.371(5) 0.5083(7) 0.088(3) Uiso 0.419(6) 1 GR . P 2
H3Ab H 0.207(6) 0.4325(18) 0.599(5) 0.088(3) Uiso 0.419(6) 1 GR . P 2
H3Ac H 0.0660(17) 0.342(3) 0.597(5) 0.088(3) Uiso 0.419(6) 1 GR . P 2
C4 C -0.0588(5) 0.4653(3) 0.5301(2) 0.0468(8) Uani 0.500000 1 D U P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.178(2) . ?
Ga1 Cl2 2.1729(17) . ?
Ga1 Cl3 2.1637(13) . ?
Ga1 Cl3 2.1637(13) 8_557 ?
N1 N1 1.530(7) 5_566 ?
N1 C2 1.579(6) . ?
N1 C3 1.503(6) . ?
C1 N1 1.499(6) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C1 H1c 0.9700 . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 H2c 0.9700 . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 H3c 0.9700 . ?
C1A H1Aa 0.9700 . ?
C1A H1Ab 0.9700 . ?
C1A H1Ac 0.9700 . ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C2A H2Ac 0.9700 . ?
C3A H3Aa 0.9700 . ?
C3A H3Ab 0.9700 . ?
C3A H3Ac 0.9700 . ?
C4 C1A 1.510(7) . ?
C4 C2A 1.489(7) . ?
C4 C3A 1.612(7) . ?
C4 C4 1.530(7) 5_566 ?

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
Cl2 Ga1 Cl1 108.15(8) . . ?
Cl3 Ga1 Cl1 108.84(5) 8_557 . ?
Cl3 Ga1 Cl1 108.84(5) . . ?
Cl3 Ga1 Cl2 109.26(5) 8_557 . ?
Cl3 Ga1 Cl2 109.26(5) . . ?
Cl3 Ga1 Cl3 112.40(9) 8_557 . ?
N1 N1 C1 115.5(5) 5_566 . ?
C2 N1 C1 106.1(5) . . ?
C3 N1 C1 111.1(5) . . ?
C3 N1 C2 104.8(5) . . ?
N1 C1 H1a 109.5 . . ?
N1 C1 H1b 109.5 . . ?
N1 C1 H1c 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 N1 109.5 . . ?
H2b C2 N1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 N1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 N1 109.5 . . ?
H3b C3 N1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 N1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H1Aa C1A C4 109.5 . . ?
H1Ab C1A H1Aa 109.5 . . ?
H1Ab C1A C4 109.5 . . ?
H1Ac C1A H1Aa 109.5 . . ?
H1Ac C1A H1Ab 109.5 . . ?
H1Ac C1A C4 109.5 . . ?
H2Aa C2A C4 109.5 . . ?
H2Ab C2A H2Aa 109.5 . . ?
H2Ab C2A C4 109.5 . . ?
H2Ac C2A H2Aa 109.5 . . ?
H2Ac C2A H2Ab 109.5 . . ?
H2Ac C2A C4 109.5 . . ?
H3Aa C3A C4 109.5 . . ?
H3Ab C3A H3Aa 109.5 . . ?
H3Ab C3A C4 109.5 . . ?
H3Ac C3A H3Aa 109.5 . . ?
H3Ac C3A H3Ab 109.5 . . ?
H3Ac C3A C4 109.5 . . ?
C1A C4 C3A 102.8(6) . . ?
C2A C4 C1A 113.7(6) . . ?
C2A C4 C3A 104.6(5) . . ?

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
C1 N1 N1 C1 -180.0(8) . . 5_566 5_566 ?
C1 N1 N1 C2 64.9(6) . . 5_566 5_566 ?
C1 N1 N1 C3 -48.4(6) . . 5_566 5_566 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N1 C1 1 1.5500 0.0100 0.0506
N1 C2 1 1.5500 0.0100 -0.0287
N1 C3 1 1.5500 0.0100 0.0466
C4 C1A 1 1.5500 0.0100 0.0401
C4 C2A 1 1.5500 0.0100 0.0614
C4 C3A 1 1.5500 0.0100 -0.0621

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C1 C2 1 1
C2 C3 1 1
C3 C1 1 1
C1A C2A 1 2
C2A C3A 1 2
C3A C1A 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 2.4599 0.0135 0.0169
2 0.0100 2.4684 0.0303 0.0422

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
N1 0.0100
C1 0.0100
C2 0.0100
C3 0.0100
C1A 0.0100
C2A 0.0100
C3A 0.0100

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
N1 C2 0.0100
N1 C3 0.0100
N1 C1A 0.0100
N1 C2A 0.0100
N1 C3A 0.0100
C1 N1 0.0100
C1 C1A 0.0100
C1 C3A 0.0100
C2 C1A 0.0100
C2 C2A 0.0100
C3 C2A 0.0100
C3 C3A 0.0100

####################################################################### 
# 
# 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_t_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2374237'
loop_
_audit_author_name
_audit_author_address
yangzhao
;NanChang University
China
;
_audit_update_record             
;
2024-09-08 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Ga, C6 N'
_chemical_formula_sum            'C6 Cl4 Ga N'
_chemical_formula_weight         297.58
_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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'

_cell_length_a                   7.2333(5)
_cell_length_b                   7.2333(5)
_cell_length_c                   7.2333(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     378.45(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    141
_cell_measurement_temperature    349.98(10)
_cell_measurement_theta_max      15.3030
_cell_measurement_theta_min      3.9750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.57720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             142.0
_exptl_crystal_F_000'            142.83
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            952
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         3.984
_diffrn_ambient_temperature      350
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                71
_reflns_number_total             156
_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       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.5
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         142
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.2662
_refine_ls_R_factor_gt           0.1939
_refine_ls_restrained_S_all      1.02
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5625
_refine_ls_wR_factor_ref         0.5991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
N003 \\sim C004: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Ga01 \\sim Cl02: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(N003) \\sim Ueq, Uanis(C004) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Sof: Cl02(0.083325)
;
_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
Ga01 Ga 0.500000 0.500000 0.500000 0.206(7) Uani 1 48 d S TU P . .
Cl02 Cl 0.500000 0.829(2) 0.500000 0.275(11) Uani 0.6666 8 d S TU P . .
N003 N 0.000000 0.000000 1.000000 0.287(9) Uani 1 48 d S TU P . .
C004 C 0.000000 0.000000 0.759(6) 0.285(12) Uani 1 8 d S TU 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
Ga01 Cl02 2.383(15) . ?
Ga01 Cl02 2.383(15) 9 ?
Ga01 Cl02 2.383(15) 33_666 ?
Ga01 Cl02 2.383(15) 26_566 ?
Ga01 Cl02 2.383(15) 25_666 ?
Ga01 Cl02 2.383(15) 2_655 ?
Cl02 Cl02 2.47(3) 25_676 ?
N003 C004 1.74(4) 34_566 ?
N003 C004 1.74(4) . ?
N003 C004 1.74(4) 10_546 ?
N003 C004 1.74(4) 33_656 ?
N003 C004 1.74(4) 25_557 ?
N003 C004 1.74(4) 9_456 ?

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
Cl02 Ga01 Cl02 90.0 . 33_666 ?
Cl02 Ga01 Cl02 180.0 2_655 26_566 ?
Cl02 Ga01 Cl02 90.000(2) 2_655 9 ?
Cl02 Ga01 Cl02 90.000(1) 25_666 26_566 ?
Cl02 Ga01 Cl02 180.0 33_666 9 ?
Cl02 Ga01 Cl02 90.000(1) 25_666 9 ?
Cl02 Ga01 Cl02 90.0 33_666 26_566 ?
Cl02 Ga01 Cl02 180.0 . 25_666 ?
Cl02 Ga01 Cl02 90.000(2) 33_666 2_655 ?
Cl02 Ga01 Cl02 90.0 . 9 ?
Cl02 Ga01 Cl02 90.000(3) 25_666 2_655 ?
Cl02 Ga01 Cl02 90.000(1) 33_666 25_666 ?
Cl02 Ga01 Cl02 90.000(4) . 26_566 ?
Cl02 Ga01 Cl02 90.000(1) 26_566 9 ?
Cl02 Ga01 Cl02 90.000(1) . 2_655 ?
Ga01 Cl02 Cl02 180.0 . 25_676 ?
C004 N003 C004 180.0 34_566 10_546 ?
C004 N003 C004 180.0 9_456 33_656 ?
C004 N003 C004 90.000(6) 9_456 . ?
C004 N003 C004 90.000(9) 25_557 33_656 ?
C004 N003 C004 90.000(6) 10_546 . ?
C004 N003 C004 180.0 25_557 . ?
C004 N003 C004 90.000(4) 10_546 33_656 ?
C004 N003 C004 90.000(3) 34_566 25_557 ?
C004 N003 C004 90.000(13) 10_546 9_456 ?
C004 N003 C004 90.000(3) 34_566 . ?
C004 N003 C004 90.0 25_557 9_456 ?
C004 N003 C004 90.000(6) 10_546 25_557 ?
C004 N003 C004 90.000(15) 34_566 33_656 ?
C004 N003 C004 90.000(3) 33_656 . ?
C004 N003 C004 90.000(4) 34_566 9_456 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2374236'
loop_
_audit_author_name
_audit_author_address
yangzhao
;NanChang University
China
;
_audit_update_record             
;
2024-09-07 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Ga, C7 H18 N'
_chemical_formula_sum            'C7 H18 Cl4 Ga N'
_chemical_formula_weight         327.74
_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'
H H 0.0000 0.0000 '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           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   7.3448(5)
_cell_length_b                   7.0749(6)
_cell_length_c                   14.0244(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     728.76(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7460
_cell_measurement_theta_min      3.2170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7999
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.684
_diffrn_reflns_theta_min         2.879
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.749
_reflns_number_gt                1293
_reflns_number_total             1973
_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       CrysAlisPro
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1973
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.059
_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)+(0.1707P)²+0.0396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2302
_refine_ls_wR_factor_ref         0.2550
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.46709
 0.53291
2. Restrained distances
 N1-C4 = N1-C2 = N1-C1 = N1-C3 = C7-C4 = C5-C4 = C6-C4
 1.55 with sigma of 0.02
 C1-C2 \\sim C1-C3 \\sim C1-C4 \\sim C2-C3 \\sim C2-C4 \\sim C3-C4
 with sigma of 0.01
 N1-C5 \\sim N1-C6 \\sim N1-C7 \\sim C5-C6 \\sim C5-C7 \\sim C6-C7
 with sigma of 0.01
 Ga1-Cl1A \\sim Ga1-Cl1
 with sigma of 0.02
 Ga1-Cl2 \\sim Ga1-Cl2A
 with sigma of 0.02
 Ga1-Cl3A \\sim Ga1-Cl3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C3 \\sim N1 \\sim C6 \\sim C1 \\sim C2 \\sim C4 \\sim C7: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Ga1 \\sim Cl1A \\sim Cl1 \\sim Cl3 \\sim Cl3A \\sim Cl2A \\sim Cl2: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ga1) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl3)
\\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl2) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(Cl1A)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl2A)=0.5*(1-FVAR(2))
 Sof(Cl2)=Sof(Cl3)=0.5*FVAR(2)
 Sof(Cl1)=FVAR(1)
 Fixed Sof: N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5) C4(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 H7C(0.5)
5.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_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 0.500000 0.4330(2) 0.3546(3) 0.0914(7) Uani 1 2 d DS TU P . .
Cl1 Cl 0.758(3) 0.533(4) 0.306(2) 0.157(9) Uani 0.56(7) 1 d D U . A 1
Cl2 Cl 0.500000 0.487(8) 0.5075(14) 0.125(13) Uani 0.56(7) 2 d DS TU P A 1
Cl3 Cl 0.500000 0.132(2) 0.331(3) 0.110(8) Uani 0.56(7) 2 d DS TU P A 1
N1 N 1.070(3) 1.087(3) 0.0965(14) 0.129(6) Uani 0.5 1 d D U . B -1
C1 C 1.261(3) 1.028(5) 0.069(3) 0.149(14) Uani 0.5 1 d D U . B -1
H1A H 1.265776 1.006571 0.001064 0.223 Uiso 0.5 1 calc GR . . B -1
H1B H 1.293025 0.913776 0.101564 0.223 Uiso 0.5 1 calc GR . . B -1
H1C H 1.345038 1.126297 0.085469 0.223 Uiso 0.5 1 calc GR . . B -1
C2 C 1.042(5) 1.300(3) 0.072(2) 0.138(11) Uani 0.5 1 d D U . B -1
H2A H 1.032205 1.372222 0.129414 0.207 Uiso 0.5 1 calc GR . . B -1
H2B H 0.931834 1.314432 0.035169 0.207 Uiso 0.5 1 calc GR . . B -1
H2C H 1.143228 1.345031 0.034935 0.207 Uiso 0.5 1 calc GR . . B -1
C3 C 1.042(5) 1.063(5) 0.2049(14) 0.141(12) Uani 0.5 1 d D U . B -1
H3A H 0.987086 0.942129 0.217457 0.211 Uiso 0.5 1 calc GR . . B -1
H3B H 0.962964 1.161328 0.227835 0.211 Uiso 0.5 1 calc GR . . B -1
H3C H 1.156929 1.070641 0.236954 0.211 Uiso 0.5 1 calc GR . . B -1
C5 C 0.961(4) 0.759(3) 0.061(2) 0.127(10) Uani 0.5 1 d D U . B -1
H5A H 1.059146 0.744286 0.104913 0.191 Uiso 0.5 1 calc GR . . B -1
H5B H 0.991254 0.698390 0.001497 0.191 Uiso 0.5 1 calc GR . . B -1
H5C H 0.852467 0.702898 0.086390 0.191 Uiso 0.5 1 calc GR . . B -1
C4 C 0.927(3) 0.971(3) 0.0427(15) 0.126(6) Uani 0.5 1 d D U . B -1
C6 C 0.737(3) 1.025(5) 0.076(3) 0.140(12) Uani 0.5 1 d D U . B -1
H6A H 0.693588 0.932682 0.120465 0.210 Uiso 0.5 1 calc GR . . B -1
H6B H 0.656886 1.031513 0.022282 0.210 Uiso 0.5 1 calc GR . . B -1
H6C H 0.741928 1.146781 0.106723 0.210 Uiso 0.5 1 calc GR . . B -1
C7 C 0.946(5) 1.011(5) -0.0654(14) 0.140(10) Uani 0.5 1 d D U . B -1
H7A H 1.002861 1.131445 -0.074662 0.210 Uiso 0.5 1 calc GR . . B -1
H7B H 0.827535 1.011222 -0.094304 0.210 Uiso 0.5 1 calc GR . . B -1
H7C H 1.019313 0.913958 -0.094244 0.210 Uiso 0.5 1 calc GR . . B -1
Cl1A Cl 0.701(7) 0.588(7) 0.282(3) 0.210(15) Uani 0.44(7) 1 d D U . A 2
Cl3A Cl 0.540(11) 0.142(3) 0.317(5) 0.124(14) Uani 0.22(4) 1 d D U . A 2
Cl2A Cl 0.465(7) 0.455(8) 0.5072(13) 0.093(9) Uani 0.22(4) 1 d D U . 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 Cl1 2.134(9) 4_655 ?
Ga1 Cl1 2.134(9) . ?
Ga1 Cl2 2.179(17) . ?
Ga1 Cl3 2.155(14) . ?
Ga1 Cl1A 2.10(2) . ?
Ga1 Cl1A 2.10(2) 4_655 ?
Ga1 Cl3A 2.148(19) 4_655 ?
Ga1 Cl3A 2.148(19) . ?
Ga1 Cl2A 2.162(16) 4_655 ?
Ga1 Cl2A 2.162(16) . ?
N1 C1 1.51(2) . ?
N1 C2 1.57(2) . ?
N1 C3 1.54(2) . ?
N1 C4 1.53(2) . ?
C5 C4 1.54(2) . ?
C4 C6 1.52(2) . ?
C4 C7 1.55(2) . ?
Cl3A Cl3A 0.59(17) 4_655 ?
Cl2A Cl2A 0.52(11) 4_655 ?

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 Cl1 126(2) 4_655 . ?
Cl1 Ga1 Cl2 104.6(11) 4_655 . ?
Cl1 Ga1 Cl2 104.6(11) . . ?
Cl1 Ga1 Cl3 106.2(7) . . ?
Cl1 Ga1 Cl3 106.2(7) 4_655 . ?
Cl1 Ga1 Cl3A 97(2) 4_655 4_655 ?
Cl1 Ga1 Cl3A 111(2) . 4_655 ?
Cl1 Ga1 Cl2A 113.3(17) 4_655 4_655 ?
Cl1 Ga1 Cl2A 100.4(17) . 4_655 ?
Cl3 Ga1 Cl2 108.9(19) . . ?
Cl3 Ga1 Cl2A 103(2) . 4_655 ?
Cl1A Ga1 Cl1A 89(4) 4_655 . ?
Cl1A Ga1 Cl3A 107(2) . . ?
Cl1A Ga1 Cl3A 119(3) 4_655 . ?
Cl1A Ga1 Cl2A 111(2) . 4_655 ?
Cl1A Ga1 Cl2A 121.8(19) 4_655 4_655 ?
Cl1A Ga1 Cl2A 111(2) 4_655 . ?
Cl1A Ga1 Cl2A 121.8(19) . . ?
Cl3A Ga1 Cl3A 16(4) 4_655 . ?
Cl3A Ga1 Cl2A 107(2) 4_655 . ?
Cl3A Ga1 Cl2A 109(2) 4_655 4_655 ?
Cl3A Ga1 Cl2A 109(2) . . ?
Cl3A Ga1 Cl2A 107(2) . 4_655 ?
Cl2A Ga1 Cl2A 14(3) . 4_655 ?
C1 N1 C2 109.4(14) . . ?
C1 N1 C3 110.6(14) . . ?
C1 N1 C4 111.2(14) . . ?
C3 N1 C2 107.8(13) . . ?
C4 N1 C2 108.2(13) . . ?
C4 N1 C3 109.5(14) . . ?
N1 C4 C5 109.2(14) . . ?
N1 C4 C7 108.9(14) . . ?
C5 C4 C7 108.8(14) . . ?
C6 C4 N1 110.0(14) . . ?
C6 C4 C5 110.1(14) . . ?
C6 C4 C7 109.7(14) . . ?
Cl3A Cl3A Ga1 82(2) 4_655 . ?
Cl2A Cl2A Ga1 83.1(14) 4_655 . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.46709
2 0.53291

