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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_L4GaCl2
_database_code_depnum_ccdc_archive 'CCDC 2444176'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H23 Cl2 Ga N2'
_chemical_formula_sum            'C11 H23 Cl2 Ga N2'
_chemical_formula_weight         323.93
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3253(4)
_cell_length_b                   12.4177(7)
_cell_length_c                   15.2544(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1577.02(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      28.268
_cell_measurement_theta_min      2.671
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.7624.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7901
_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         28.282
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3546
_reflns_number_total             3904
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.228(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.040
_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)+(0.0167P)²+0.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.772(14)
 0.228(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C8-H8A
 1 with sigma of 0.02
 H8B-C8
 1 with sigma of 0.02
 C11-C10A \\sim C11-C10B
 with sigma of 0.02
 C8-C10A \\sim C8-C10B
 with sigma of 0.02
4. Others
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(H8B)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H8A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C10B(H10C,H10D)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C11(H11A,
 H11B,H11C), C11(H11D,H11E,H11F), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.64352(4) 0.45489(3) 0.42654(2) 0.02987(10) Uani 1 1 d . . . . .
Cl1 Cl 0.87449(10) 0.52900(8) 0.40765(6) 0.0475(2) Uani 1 1 d . . . . .
Cl2 Cl 0.59769(14) 0.33469(8) 0.32840(7) 0.0571(3) Uani 1 1 d . . . . .
N1 N 0.4672(3) 0.5476(3) 0.46026(19) 0.0358(6) Uani 1 1 d . . . . .
N2 N 0.5705(3) 0.4258(2) 0.54523(18) 0.0334(6) Uani 1 1 d . . . . .
C2 C 0.3699(4) 0.6324(3) 0.4208(3) 0.0413(7) Uani 1 1 d . . . . .
H2 H 0.271336 0.643483 0.457197 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6067(4) 0.3532(3) 0.6179(2) 0.0406(8) Uani 1 1 d . . . . .
H5 H 0.512471 0.352158 0.658520 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4597(4) 0.5025(3) 0.5393(2) 0.0336(7) Uani 1 1 d . . . . .
C7 C 0.6301(7) 0.2408(3) 0.5813(3) 0.0671(13) Uani 1 1 d . . . . .
H7A H 0.531887 0.217700 0.551364 0.101 Uiso 1 1 calc R U . . .
H7B H 0.654039 0.190922 0.629380 0.101 Uiso 1 1 calc R U . . .
H7C H 0.719696 0.241084 0.539633 0.101 Uiso 1 1 calc R U . . .
C6 C 0.7505(5) 0.3901(4) 0.6678(3) 0.0584(11) Uani 1 1 d . . . . .
H6A H 0.843861 0.391981 0.628655 0.088 Uiso 1 1 calc R U . . .
H6B H 0.771372 0.340290 0.716235 0.088 Uiso 1 1 calc R U . . .
H6C H 0.730794 0.462440 0.691172 0.088 Uiso 1 1 calc R U . . .
C9 C 0.1817(4) 0.4789(4) 0.5973(3) 0.0515(11) Uani 1 1 d . . . . .
H9A H 0.136679 0.503238 0.541341 0.077 Uiso 1 1 calc R U . . .
H9B H 0.109283 0.499374 0.645133 0.077 Uiso 1 1 calc R U . . .
H9C H 0.193806 0.400373 0.596315 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3207(6) 0.5956(4) 0.3301(4) 0.0638(13) Uani 1 1 d . . . . .
H4A H 0.416728 0.577310 0.296104 0.096 Uiso 1 1 calc R U . . .
H4B H 0.262023 0.653602 0.300602 0.096 Uiso 1 1 calc R U . . .
H4C H 0.251443 0.532048 0.334979 0.096 Uiso 1 1 calc R U . . .
C11 C 0.5188(5) 0.6740(3) 0.6773(3) 0.0485(10) Uani 1 1 d D . . . .
H11A H 0.597466 0.661462 0.630604 0.073 Uiso 0.653(13) 1 calc R U P A 1
H11B H 0.549253 0.632436 0.729373 0.073 Uiso 0.653(13) 1 calc R U P A 1
H11C H 0.516417 0.750795 0.691933 0.073 Uiso 0.653(13) 1 calc R U P A 1
H11D H 0.603417 0.652201 0.636297 0.073 Uiso 0.347(13) 1 calc R U P A 2
H11E H 0.566543 0.689527 0.734673 0.073 Uiso 0.347(13) 1 calc R U P A 2
H11F H 0.464961 0.738577 0.655061 0.073 Uiso 0.347(13) 1 calc R U P A 2
C3 C 0.4646(6) 0.7364(3) 0.4178(3) 0.0579(11) Uani 1 1 d . . . . .
H3A H 0.488295 0.760175 0.477704 0.087 Uiso 1 1 calc R U . . .
H3B H 0.401481 0.791780 0.387708 0.087 Uiso 1 1 calc R U . . .
H3C H 0.565472 0.724573 0.386096 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3418(4) 0.5300(4) 0.6111(3) 0.0521(10) Uani 1 1 d D . . . .
C10A C 0.3552(7) 0.6389(5) 0.6467(4) 0.0397(17) Uani 0.653(13) 1 d D . P A 1
H10A H 0.280080 0.645189 0.696755 0.048 Uiso 0.653(13) 1 calc R U P A 1
H10B H 0.318723 0.690157 0.601140 0.048 Uiso 0.653(13) 1 calc R U P A 1
C10B C 0.3989(12) 0.5846(8) 0.6864(6) 0.031(3) Uani 0.347(13) 1 d D . P A 2
H10C H 0.446721 0.529778 0.725676 0.037 Uiso 0.347(13) 1 calc R U P A 2
H10D H 0.304204 0.614427 0.717223 0.037 Uiso 0.347(13) 1 calc R U P A 2
H8A H 0.383(7) 0.486(4) 0.666(3) 0.037 Uiso 0.653(13) 1 d D U P A 1
H8B H 0.286(12) 0.595(6) 0.586(8) 0.037 Uiso 0.347(13) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.1511(9) . ?
Ga1 Cl2 2.1481(10) . ?
Ga1 N1 1.935(3) . ?
Ga1 N2 1.944(3) . ?
Ga1 C1 2.377(3) . ?
N1 C2 1.458(4) . ?
N1 C1 1.331(5) . ?
N2 C5 1.460(4) . ?
N2 C1 1.328(5) . ?
C2 H2 1.0000 . ?
C2 C4 1.513(6) . ?
C2 C3 1.514(5) . ?
C5 H5 1.0000 . ?
C5 C7 1.516(6) . ?
C5 C6 1.491(6) . ?
C1 C8 1.511(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.492(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 C10A 1.504(7) . ?
C11 C10B 1.500(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 C10A 1.462(7) . ?
C8 C10B 1.415(10) . ?
C8 H8A 1.05(3) . ?
C8 H8B 1.01(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?

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 C1 124.49(8) . . ?
Cl2 Ga1 Cl1 111.27(4) . . ?
Cl2 Ga1 C1 124.23(9) . . ?
N1 Ga1 Cl1 117.35(10) . . ?
N1 Ga1 Cl2 117.63(10) . . ?
N1 Ga1 N2 68.00(12) . . ?
N1 Ga1 C1 34.03(12) . . ?
N2 Ga1 Cl1 118.94(9) . . ?
N2 Ga1 Cl2 117.68(9) . . ?
N2 Ga1 C1 33.97(12) . . ?
C2 N1 Ga1 137.8(2) . . ?
C1 N1 Ga1 91.5(2) . . ?
C1 N1 C2 130.7(3) . . ?
C5 N2 Ga1 139.2(2) . . ?
C1 N2 Ga1 91.2(2) . . ?
C1 N2 C5 129.6(3) . . ?
N1 C2 H2 109.1 . . ?
N1 C2 C4 108.0(3) . . ?
N1 C2 C3 109.8(3) . . ?
C4 C2 H2 109.1 . . ?
C4 C2 C3 111.8(4) . . ?
C3 C2 H2 109.1 . . ?
N2 C5 H5 108.5 . . ?
N2 C5 C7 108.5(3) . . ?
N2 C5 C6 111.3(3) . . ?
C7 C5 H5 108.5 . . ?
C6 C5 H5 108.5 . . ?
C6 C5 C7 111.5(4) . . ?
N1 C1 Ga1 54.47(17) . . ?
N1 C1 C8 126.3(4) . . ?
N2 C1 Ga1 54.85(16) . . ?
N2 C1 N1 109.3(3) . . ?
N2 C1 C8 124.3(3) . . ?
C8 C1 Ga1 178.7(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10A C11 H11A 109.5 . . ?
C10A C11 H11B 109.5 . . ?
C10A C11 H11C 109.5 . . ?
C10B C11 H11D 109.5 . . ?
C10B C11 H11E 109.5 . . ?
C10B C11 H11F 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C8 H8A 104(3) . . ?
C1 C8 H8B 102(7) . . ?
C9 C8 C1 112.4(3) . . ?
C9 C8 H8A 101(3) . . ?
C9 C8 H8B 83(6) . . ?
C10A C8 C1 115.4(4) . . ?
C10A C8 C9 121.0(4) . . ?
C10A C8 H8A 99(3) . . ?
C10B C8 C1 118.6(5) . . ?
C10B C8 C9 128.2(5) . . ?
C10B C8 H8B 95(7) . . ?
C11 C10A H10A 108.1 . . ?
C11 C10A H10B 108.1 . . ?
C8 C10A C11 116.9(5) . . ?
C8 C10A H10A 108.1 . . ?
C8 C10A H10B 108.1 . . ?
H10A C10A H10B 107.3 . . ?
C11 C10B H10C 107.3 . . ?
C11 C10B H10D 107.3 . . ?
C8 C10B C11 120.2(7) . . ?
C8 C10B H10C 107.3 . . ?
C8 C10B H10D 107.3 . . ?
H10C C10B H10D 106.9 . . ?

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
Ga1 N1 C2 C4 45.6(5) . . . . ?
Ga1 N1 C2 C3 -76.5(5) . . . . ?
Ga1 N1 C1 N2 -0.5(3) . . . . ?
Ga1 N1 C1 C8 -178.7(3) . . . . ?
Ga1 N2 C5 C7 -43.3(5) . . . . ?
Ga1 N2 C5 C6 79.8(5) . . . . ?
Ga1 N2 C1 N1 0.5(3) . . . . ?
Ga1 N2 C1 C8 178.8(3) . . . . ?
N1 C1 C8 C9 79.7(5) . . . . ?
N1 C1 C8 C10A -64.7(6) . . . . ?
N1 C1 C8 C10B -109.3(7) . . . . ?
N2 C1 C8 C9 -98.3(5) . . . . ?
N2 C1 C8 C10A 117.3(5) . . . . ?
N2 C1 C8 C10B 72.7(7) . . . . ?
C2 N1 C1 Ga1 178.7(4) . . . . ?
C2 N1 C1 N2 178.2(3) . . . . ?
C2 N1 C1 C8 0.0(6) . . . . ?
C5 N2 C1 Ga1 -179.3(4) . . . . ?
C5 N2 C1 N1 -178.8(3) . . . . ?
C5 N2 C1 C8 -0.5(5) . . . . ?
C1 N1 C2 C4 -132.4(4) . . . . ?
C1 N1 C2 C3 105.4(4) . . . . ?
C1 N2 C5 C7 135.6(4) . . . . ?
C1 N2 C5 C6 -101.3(4) . . . . ?
C1 C8 C10A C11 -52.4(7) . . . . ?
C1 C8 C10B C11 41.0(11) . . . . ?
C9 C8 C10A C11 166.5(5) . . . . ?
C9 C8 C10B C11 -149.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.772(14)
2 0.228(14)
####################################################################### 
# 
# 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_L22GaMe
_database_code_depnum_ccdc_archive 'CCDC 2444185'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H37 Ga N4'
_chemical_formula_sum            'C17 H37 Ga N4'
_chemical_formula_weight         367.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        C2/c
_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'
'-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                   11.6007(7)
_cell_length_b                   12.7308(9)
_cell_length_c                   14.2351(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.820(4)
_cell_angle_gamma                90
_cell_volume                     2001.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1099
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.7187
_cell_measurement_theta_min      2.4414
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8674
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         30.026
_diffrn_reflns_theta_min         3.149
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2172
_reflns_number_total             2915
_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       'Bruker SAINT'
_computing_data_collection       ?
_computing_data_reduction        'Bruker SAINT'
_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         0.435
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.038
_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)+(0.0381P)²+0.3886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C7(H7)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C)
;
_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 0.24624(3) 0.250000 0.01910(11) Uani 1 2 d S T P . .
N1 N 0.64208(17) 0.32996(14) 0.32008(12) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.52338(17) 0.28186(14) 0.40709(12) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.500000 0.0923(2) 0.250000 0.0292(7) Uani 1 2 d S T P . .
H1A H 0.436791 0.066596 0.276756 0.044 Uiso 0.5 1 calc R U P A -1
H1B H 0.579067 0.066596 0.290929 0.044 Uiso 0.5 1 calc R U P A -1
H1C H 0.484141 0.066596 0.182315 0.044 Uiso 0.5 1 calc R U P A -1
C2 C 0.7299(2) 0.39621(17) 0.29368(15) 0.0222(4) Uani 1 1 d . . . . .
H2 H 0.791170 0.420564 0.355845 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7947(2) 0.3323(2) 0.23492(16) 0.0294(5) Uani 1 1 d . . . . .
H3A H 0.838434 0.274125 0.275572 0.044 Uiso 1 1 calc R U . . .
H3B H 0.852172 0.377325 0.215699 0.044 Uiso 1 1 calc R U . . .
H3C H 0.735230 0.304106 0.175614 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6679(2) 0.4924(2) 0.23654(18) 0.0329(5) Uani 1 1 d . . . . .
H4A H 0.605571 0.469864 0.176313 0.049 Uiso 1 1 calc R U . . .
H4B H 0.727949 0.535794 0.218970 0.049 Uiso 1 1 calc R U . . .
H4C H 0.630230 0.533363 0.277582 0.049 Uiso 1 1 calc R U . . .
C5 C 0.62235(19) 0.33267(16) 0.40836(14) 0.0194(4) Uani 1 1 d . . . . .
C6 C 0.7069(2) 0.38660(19) 0.49608(14) 0.0247(4) Uani 1 1 d . . . . .
H6A H 0.790258 0.364568 0.503695 0.037 Uiso 1 1 calc R U . . .
H6B H 0.685771 0.367671 0.555479 0.037 Uiso 1 1 calc R U . . .
H6C H 0.700152 0.462839 0.486469 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4982(2) 0.25212(18) 0.49863(15) 0.0259(4) Uani 1 1 d . . . . .
H7 H 0.577416 0.240450 0.550810 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4299(2) 0.3371(2) 0.53466(17) 0.0327(5) Uani 1 1 d . . . . .
H8A H 0.475736 0.402958 0.543489 0.049 Uiso 1 1 calc R U . . .
H8B H 0.419653 0.315724 0.597759 0.049 Uiso 1 1 calc R U . . .
H8C H 0.350194 0.347461 0.485943 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4284(3) 0.1492(2) 0.48239(19) 0.0357(6) Uani 1 1 d . . . . .
H9A H 0.351223 0.158344 0.430126 0.054 Uiso 1 1 calc R U . . .
H9B H 0.412752 0.128330 0.543651 0.054 Uiso 1 1 calc R U . . .
H9C H 0.476082 0.094580 0.462939 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.9599(18) 2_655 ?
Ga1 N1 1.9600(18) . ?
Ga1 N2 2.2156(17) 2_655 ?
Ga1 N2 2.2156(17) . ?
Ga1 C1 1.960(3) . ?
Ga1 C5 2.520(2) 2_655 ?
Ga1 C5 2.520(2) . ?
N1 C2 1.457(3) . ?
N1 C5 1.345(2) . ?
N2 C5 1.313(3) . ?
N2 C7 1.469(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 1.0000 . ?
C2 C3 1.521(3) . ?
C2 C4 1.523(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.498(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.520(3) . ?
C7 C9 1.521(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
N1 Ga1 N1 114.12(11) 2_655 . ?
N1 Ga1 N2 103.09(7) . 2_655 ?
N1 Ga1 N2 103.09(7) 2_655 . ?
N1 Ga1 N2 63.31(7) . . ?
N1 Ga1 N2 63.31(7) 2_655 2_655 ?
N1 Ga1 C1 122.94(5) 2_655 . ?
N1 Ga1 C1 122.94(5) . . ?
N1 Ga1 C5 31.94(6) 2_655 2_655 ?
N1 Ga1 C5 31.94(6) . . ?
N1 Ga1 C5 111.94(7) 2_655 . ?
N1 Ga1 C5 111.94(7) . 2_655 ?
N2 Ga1 N2 156.38(10) . 2_655 ?
N2 Ga1 C5 31.37(6) 2_655 2_655 ?
N2 Ga1 C5 132.46(7) 2_655 . ?
N2 Ga1 C5 31.37(6) . . ?
N2 Ga1 C5 132.46(7) . 2_655 ?
C1 Ga1 N2 101.81(5) . 2_655 ?
C1 Ga1 N2 101.81(5) . . ?
C1 Ga1 C5 115.89(5) . . ?
C1 Ga1 C5 115.89(5) . 2_655 ?
C5 Ga1 C5 128.21(9) 2_655 . ?
C2 N1 Ga1 136.77(13) . . ?
C5 N1 Ga1 97.61(13) . . ?
C5 N1 C2 123.93(17) . . ?
C5 N2 Ga1 87.20(12) . . ?
C5 N2 C7 121.65(18) . . ?
C7 N2 Ga1 147.80(15) . . ?
Ga1 C1 H1A 109.5 . . ?
Ga1 C1 H1B 109.5 . . ?
Ga1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 108.4 . . ?
N1 C2 C3 109.52(18) . . ?
N1 C2 C4 110.49(19) . . ?
C3 C2 H2 108.4 . . ?
C3 C2 C4 111.64(18) . . ?
C4 C2 H2 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 Ga1 50.45(10) . . ?
N1 C5 C6 122.37(19) . . ?
N2 C5 Ga1 61.43(11) . . ?
N2 C5 N1 111.88(18) . . ?
N2 C5 C6 125.75(18) . . ?
C6 C5 Ga1 172.74(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 108.1 . . ?
N2 C7 C8 112.42(18) . . ?
N2 C7 C9 109.17(18) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C9 110.8(2) . . ?
C9 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
Ga1 N1 C2 C3 -58.8(3) . . . . ?
Ga1 N1 C2 C4 64.5(3) . . . . ?
Ga1 N1 C5 N2 -0.28(19) . . . . ?
Ga1 N1 C5 C6 178.72(17) . . . . ?
Ga1 N2 C5 N1 0.24(17) . . . . ?
Ga1 N2 C5 C6 -178.7(2) . . . . ?
Ga1 N2 C7 C8 -120.2(3) . . . . ?
Ga1 N2 C7 C9 3.2(4) . . . . ?
C2 N1 C5 Ga1 167.4(2) . . . . ?
C2 N1 C5 N2 167.12(19) . . . . ?
C2 N1 C5 C6 -13.9(3) . . . . ?
C5 N1 C2 C3 139.6(2) . . . . ?
C5 N1 C2 C4 -97.0(2) . . . . ?
C5 N2 C7 C8 89.2(3) . . . . ?
C5 N2 C7 C9 -147.4(2) . . . . ?
C7 N2 C5 Ga1 164.8(2) . . . . ?
C7 N2 C5 N1 165.05(18) . . . . ?
C7 N2 C5 C6 -13.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# ===END





####################################################################### 
# 
# 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_L3GaCl2
_database_code_depnum_ccdc_archive 'CCDC 2444178'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2020-01-20
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H23 Cl2 Ga N2'
_chemical_formula_sum            'C11 H23 Cl2 Ga N2'
_chemical_formula_weight         323.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1300(14)
_cell_length_b                   8.8553(11)
_cell_length_c                   15.859(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.543(4)
_cell_angle_gamma                90
_cell_volume                     1541.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7790
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      32.8511
_cell_measurement_theta_min      2.6046
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.283
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.5692.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull whiteish'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.643
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3469
_reflns_number_total             4515
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.070
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00A(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C008(H00C,H00D), C00B(H00F,H00G)
2.c Idealised Me refined as rotating group:
 C00C(H00H,H00I,H00J), C00D(H00K,H00L,H00M), C00E(H00N,H00O,H00P), C00F(H00Q,
 H00R,H00S), C00G(H00T,H00U,H00V)
;
_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
Ga01 Ga 0.71888(3) 0.29695(3) 0.14185(2) 0.01763(13) Uani 1 1 d . . . . .
Cl02 Cl 0.59498(8) 0.12384(10) 0.08661(6) 0.0311(2) Uani 1 1 d . . . . .
Cl03 Cl 0.84086(8) 0.35791(10) 0.05530(6) 0.0313(2) Uani 1 1 d . . . . .
N004 N 0.7873(2) 0.2780(3) 0.26197(18) 0.0197(5) Uani 1 1 d . . . . .
N005 N 0.6572(2) 0.4516(3) 0.21053(17) 0.0182(5) Uani 1 1 d . . . . .
C006 C 0.7222(3) 0.3953(3) 0.28151(19) 0.0156(5) Uani 1 1 d . . . . .
C007 C 0.7259(3) 0.4568(3) 0.37021(19) 0.0180(6) Uani 1 1 d . . . . .
H00A H 0.725924 0.372051 0.410944 0.022 Uiso 1 1 calc R U . . .
H00B H 0.652183 0.518474 0.372041 0.022 Uiso 1 1 calc R U . . .
C008 C 0.8400(3) 0.5541(3) 0.3971(2) 0.0207(6) Uani 1 1 d . . . . .
H00C H 0.913065 0.492636 0.392954 0.025 Uiso 1 1 calc R U . . .
H00D H 0.838332 0.639599 0.356714 0.025 Uiso 1 1 calc R U . . .
C009 C 0.5638(3) 0.5694(3) 0.2032(2) 0.0199(6) Uani 1 1 d . . . . .
H009 H 0.507394 0.547156 0.244608 0.024 Uiso 1 1 calc R U . . .
C00A C 0.8741(3) 0.1868(3) 0.3198(2) 0.0202(6) Uani 1 1 d . . . . .
H00E H 0.877575 0.225170 0.379413 0.024 Uiso 1 1 calc R U . . .
C00B C 0.8506(3) 0.6161(4) 0.4876(2) 0.0250(7) Uani 1 1 d . . . . .
H00F H 0.848994 0.530823 0.527750 0.030 Uiso 1 1 calc R U . . .
H00G H 0.930166 0.667677 0.502903 0.030 Uiso 1 1 calc R U . . .
C00C C 0.7497(3) 0.7260(4) 0.4982(3) 0.0330(8) Uani 1 1 d . . . . .
H00H H 0.747717 0.807761 0.456338 0.049 Uiso 1 1 calc R U . . .
H00I H 0.764909 0.768249 0.556083 0.049 Uiso 1 1 calc R U . . .
H00J H 0.671356 0.672969 0.488985 0.049 Uiso 1 1 calc R U . . .
C00D C 0.9993(3) 0.2007(4) 0.2952(3) 0.0383(9) Uani 1 1 d . . . . .
H00K H 0.995679 0.169314 0.235602 0.058 Uiso 1 1 calc R U . . .
H00L H 1.056646 0.135908 0.332440 0.058 Uiso 1 1 calc R U . . .
H00M H 1.026569 0.305891 0.301724 0.058 Uiso 1 1 calc R U . . .
C00E C 0.6181(3) 0.7266(3) 0.2220(3) 0.0299(8) Uani 1 1 d . . . . .
H00N H 0.657289 0.732217 0.282021 0.045 Uiso 1 1 calc R U . . .
H00O H 0.553201 0.802382 0.211105 0.045 Uiso 1 1 calc R U . . .
H00P H 0.678669 0.746168 0.184996 0.045 Uiso 1 1 calc R U . . .
C00F C 0.4924(3) 0.5633(4) 0.1132(2) 0.0298(8) Uani 1 1 d . . . . .
H00Q H 0.546719 0.586292 0.072144 0.045 Uiso 1 1 calc R U . . .
H00R H 0.426332 0.637691 0.107300 0.045 Uiso 1 1 calc R U . . .
H00S H 0.457996 0.462049 0.101814 0.045 Uiso 1 1 calc R U . . .
C00G C 0.8314(3) 0.0232(4) 0.3160(3) 0.0363(9) Uani 1 1 d . . . . .
H00T H 0.752443 0.016776 0.335500 0.054 Uiso 1 1 calc R U . . .
H00U H 0.891148 -0.038864 0.353112 0.054 Uiso 1 1 calc R U . . .
H00V H 0.823047 -0.013669 0.257080 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga01 Cl02 2.1491(8) . ?
Ga01 Cl03 2.1534(9) . ?
Ga01 N004 1.938(3) . ?
Ga01 N005 1.944(2) . ?
Ga01 C006 2.375(3) . ?
N004 C006 1.332(4) . ?
N004 C00A 1.461(4) . ?
N005 C006 1.330(4) . ?
N005 C009 1.464(4) . ?
C006 C007 1.503(4) . ?
C007 H00A 0.9900 . ?
C007 H00B 0.9900 . ?
C007 C008 1.535(4) . ?
C008 H00C 0.9900 . ?
C008 H00D 0.9900 . ?
C008 C00B 1.522(4) . ?
C009 H009 1.0000 . ?
C009 C00E 1.527(4) . ?
C009 C00F 1.516(5) . ?
C00A H00E 1.0000 . ?
C00A C00D 1.512(5) . ?
C00A C00G 1.523(4) . ?
C00B H00F 0.9900 . ?
C00B H00G 0.9900 . ?
C00B C00C 1.517(5) . ?
C00C H00H 0.9800 . ?
C00C H00I 0.9800 . ?
C00C H00J 0.9800 . ?
C00D H00K 0.9800 . ?
C00D H00L 0.9800 . ?
C00D H00M 0.9800 . ?
C00E H00N 0.9800 . ?
C00E H00O 0.9800 . ?
C00E H00P 0.9800 . ?
C00F H00Q 0.9800 . ?
C00F H00R 0.9800 . ?
C00F H00S 0.9800 . ?
C00G H00T 0.9800 . ?
C00G H00U 0.9800 . ?
C00G H00V 0.9800 . ?

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 Cl03 110.41(4) . . ?
Cl02 Ga01 C006 123.47(7) . . ?
Cl03 Ga01 C006 126.07(7) . . ?
N004 Ga01 Cl02 117.38(8) . . ?
N004 Ga01 Cl03 117.52(9) . . ?
N004 Ga01 N005 68.16(10) . . ?
N004 Ga01 C006 34.11(10) . . ?
N005 Ga01 Cl02 117.95(8) . . ?
N005 Ga01 Cl03 119.92(8) . . ?
N005 Ga01 C006 34.06(10) . . ?
C006 N004 Ga01 91.20(19) . . ?
C006 N004 C00A 127.9(3) . . ?
C00A N004 Ga01 140.9(2) . . ?
C006 N005 Ga01 90.98(18) . . ?
C006 N005 C009 127.8(3) . . ?
C009 N005 Ga01 140.3(2) . . ?
N004 C006 Ga01 54.69(16) . . ?
N004 C006 C007 124.7(3) . . ?
N005 C006 Ga01 54.96(15) . . ?
N005 C006 N004 109.6(3) . . ?
N005 C006 C007 125.7(3) . . ?
C007 C006 Ga01 179.3(2) . . ?
C006 C007 H00A 109.5 . . ?
C006 C007 H00B 109.5 . . ?
C006 C007 C008 110.9(2) . . ?
H00A C007 H00B 108.1 . . ?
C008 C007 H00A 109.5 . . ?
C008 C007 H00B 109.5 . . ?
C007 C008 H00C 108.9 . . ?
C007 C008 H00D 108.9 . . ?
H00C C008 H00D 107.7 . . ?
C00B C008 C007 113.3(3) . . ?
C00B C008 H00C 108.9 . . ?
C00B C008 H00D 108.9 . . ?
N005 C009 H009 108.8 . . ?
N005 C009 C00E 112.4(3) . . ?
N005 C009 C00F 107.7(2) . . ?
C00E C009 H009 108.8 . . ?
C00F C009 H009 108.8 . . ?
C00F C009 C00E 110.2(3) . . ?
N004 C00A H00E 108.9 . . ?
N004 C00A C00D 109.6(3) . . ?
N004 C00A C00G 109.4(3) . . ?
C00D C00A H00E 108.9 . . ?
C00D C00A C00G 111.3(3) . . ?
C00G C00A H00E 108.9 . . ?
C008 C00B H00F 109.0 . . ?
C008 C00B H00G 109.0 . . ?
H00F C00B H00G 107.8 . . ?
C00C C00B C008 113.1(3) . . ?
C00C C00B H00F 109.0 . . ?
C00C C00B H00G 109.0 . . ?
C00B C00C H00H 109.5 . . ?
C00B C00C H00I 109.5 . . ?
C00B C00C H00J 109.5 . . ?
H00H C00C H00I 109.5 . . ?
H00H C00C H00J 109.5 . . ?
H00I C00C H00J 109.5 . . ?
C00A C00D H00K 109.5 . . ?
C00A C00D H00L 109.5 . . ?
C00A C00D H00M 109.5 . . ?
H00K C00D H00L 109.5 . . ?
H00K C00D H00M 109.5 . . ?
H00L C00D H00M 109.5 . . ?
C009 C00E H00N 109.5 . . ?
C009 C00E H00O 109.5 . . ?
C009 C00E H00P 109.5 . . ?
H00N C00E H00O 109.5 . . ?
H00N C00E H00P 109.5 . . ?
H00O C00E H00P 109.5 . . ?
C009 C00F H00Q 109.5 . . ?
C009 C00F H00R 109.5 . . ?
C009 C00F H00S 109.5 . . ?
H00Q C00F H00R 109.5 . . ?
H00Q C00F H00S 109.5 . . ?
H00R C00F H00S 109.5 . . ?
C00A C00G H00T 109.5 . . ?
C00A C00G H00U 109.5 . . ?
C00A C00G H00V 109.5 . . ?
H00T C00G H00U 109.5 . . ?
H00T C00G H00V 109.5 . . ?
H00U C00G H00V 109.5 . . ?

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
Ga01 N004 C006 N005 -1.6(2) . . . . ?
Ga01 N004 C006 C007 -179.6(2) . . . . ?
Ga01 N004 C00A C00D 60.6(4) . . . . ?
Ga01 N004 C00A C00G -61.7(4) . . . . ?
Ga01 N005 C006 N004 1.6(2) . . . . ?
Ga01 N005 C006 C007 179.6(3) . . . . ?
Ga01 N005 C009 C00E -119.8(3) . . . . ?
Ga01 N005 C009 C00F 1.8(4) . . . . ?
N004 C006 C007 C008 78.2(4) . . . . ?
N005 C006 C007 C008 -99.5(3) . . . . ?
C006 N004 C00A C00D -118.1(4) . . . . ?
C006 N004 C00A C00G 119.7(3) . . . . ?
C006 N005 C009 C00E 74.2(4) . . . . ?
C006 N005 C009 C00F -164.3(3) . . . . ?
C006 C007 C008 C00B -178.4(3) . . . . ?
C007 C008 C00B C00C -64.9(4) . . . . ?
C009 N005 C006 Ga01 171.2(3) . . . . ?
C009 N005 C006 N004 172.7(3) . . . . ?
C009 N005 C006 C007 -9.3(5) . . . . ?
C00A N004 C006 Ga01 179.1(4) . . . . ?
C00A N004 C006 N005 177.6(3) . . . . ?
C00A N004 C006 C007 -0.5(5) . . . . ?

_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_L2GaCl2
_database_code_depnum_ccdc_archive 'CCDC 2444181'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H17 Cl2 Ga N2'
_chemical_formula_sum            'C8 H17 Cl2 Ga N2'
_chemical_formula_weight         281.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6891(8)
_cell_length_b                   8.1001(9)
_cell_length_c                   10.6545(11)
_cell_angle_alpha                94.218(4)
_cell_angle_beta                 90.509(3)
_cell_angle_gamma                102.564(4)
_cell_volume                     645.73(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      26.700
_cell_measurement_theta_min      2.584
_shelx_estimated_absorpt_T_max   0.520
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0885 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.6354.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3336
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.733
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2854
_reflns_number_total             3336
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.750
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.081
_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)+(0.0373P)²+1.1280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90263
 0.09737
2.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C)
;
_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 0.27457(4) 0.64212(4) 0.25332(3) 0.02428(11) Uani 1 1 d . . . . .
Cl1 Cl 0.16485(14) 0.73782(13) 0.09506(9) 0.0451(2) Uani 1 1 d . . . . .
Cl2 Cl 0.13109(12) 0.68096(14) 0.42111(9) 0.0422(2) Uani 1 1 d . . . . .
N1 N 0.3546(3) 0.4315(3) 0.2228(3) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.5315(3) 0.6766(3) 0.2749(2) 0.0234(5) Uani 1 1 d . . . . .
C1 C 0.2914(4) 0.2556(4) 0.1746(3) 0.0275(6) Uani 1 1 d . . . . .
H1 H 0.359038 0.183930 0.219001 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3198(6) 0.2315(6) 0.0339(4) 0.0470(10) Uani 1 1 d . . . . .
H2A H 0.258336 0.304810 -0.010659 0.071 Uiso 1 1 calc R U . . .
H2B H 0.271695 0.112751 0.004166 0.071 Uiso 1 1 calc R U . . .
H2C H 0.447556 0.261369 0.017489 0.071 Uiso 1 1 calc R U . . .
C3 C 0.0959(5) 0.2012(5) 0.2043(3) 0.0347(7) Uani 1 1 d . . . . .
H3A H 0.080019 0.224756 0.294523 0.052 Uiso 1 1 calc R U . . .
H3B H 0.054671 0.079355 0.181563 0.052 Uiso 1 1 calc R U . . .
H3C H 0.026598 0.264195 0.156115 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5229(4) 0.5130(4) 0.2482(3) 0.0229(6) Uani 1 1 d . . . . .
C5 C 0.6823(4) 0.8028(4) 0.3302(3) 0.0251(6) Uani 1 1 d . . . . .
H5 H 0.793905 0.784727 0.289262 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6992(5) 0.7869(5) 0.4712(3) 0.0389(8) Uani 1 1 d . . . . .
H6A H 0.588652 0.800328 0.511644 0.058 Uiso 1 1 calc R U . . .
H6B H 0.798853 0.875089 0.507172 0.058 Uiso 1 1 calc R U . . .
H6C H 0.721122 0.674885 0.485538 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6543(5) 0.9768(4) 0.3034(3) 0.0329(7) Uani 1 1 d . . . . .
H7A H 0.651733 0.985899 0.212188 0.049 Uiso 1 1 calc R U . . .
H7B H 0.752152 1.064340 0.342351 0.049 Uiso 1 1 calc R U . . .
H7C H 0.540982 0.992449 0.338236 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6795(4) 0.4316(4) 0.2470(3) 0.0308(7) Uani 1 1 d . . . . .
H8A H 0.788342 0.516972 0.234659 0.046 Uiso 1 1 calc R U . . .
H8B H 0.663826 0.341983 0.178244 0.046 Uiso 1 1 calc R U . . .
H8C H 0.688958 0.382251 0.327429 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.1465(9) . ?
Ga1 Cl2 2.1484(9) . ?
Ga1 N1 1.943(3) . ?
Ga1 N2 1.943(2) . ?
Ga1 C4 2.367(3) . ?
N1 C1 1.455(4) . ?
N1 C4 1.334(4) . ?
N2 C4 1.321(4) . ?
N2 C5 1.456(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.521(5) . ?
C1 C3 1.515(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C8 1.493(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.525(5) . ?
C5 C7 1.518(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 111.12(4) . . ?
Cl1 Ga1 C4 125.38(8) . . ?
Cl2 Ga1 C4 123.49(8) . . ?
N1 Ga1 Cl1 117.05(9) . . ?
N1 Ga1 Cl2 119.10(9) . . ?
N1 Ga1 N2 68.22(11) . . ?
N1 Ga1 C4 34.30(10) . . ?
N2 Ga1 Cl1 119.70(8) . . ?
N2 Ga1 Cl2 115.86(8) . . ?
N2 Ga1 C4 33.92(10) . . ?
C1 N1 Ga1 141.5(2) . . ?
C4 N1 Ga1 90.56(19) . . ?
C4 N1 C1 127.4(3) . . ?
C4 N2 Ga1 90.91(18) . . ?
C4 N2 C5 127.4(3) . . ?
C5 N2 Ga1 139.7(2) . . ?
N1 C1 H1 108.6 . . ?
N1 C1 C2 111.7(3) . . ?
N1 C1 C3 108.4(3) . . ?
C2 C1 H1 108.6 . . ?
C3 C1 H1 108.6 . . ?
C3 C1 C2 111.0(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 Ga1 55.14(15) . . ?
N1 C4 C8 125.0(3) . . ?
N2 C4 Ga1 55.17(15) . . ?
N2 C4 N1 110.3(3) . . ?
N2 C4 C8 124.7(3) . . ?
C8 C4 Ga1 179.2(2) . . ?
N2 C5 H5 109.0 . . ?
N2 C5 C6 110.7(3) . . ?
N2 C5 C7 107.9(3) . . ?
C6 C5 H5 109.0 . . ?
C7 C5 H5 109.0 . . ?
C7 C5 C6 111.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
Ga1 N1 C1 C2 90.7(4) . . . . ?
Ga1 N1 C1 C3 -31.8(5) . . . . ?
Ga1 N1 C4 N2 -0.9(2) . . . . ?
Ga1 N1 C4 C8 179.0(3) . . . . ?
Ga1 N2 C4 N1 0.9(2) . . . . ?
Ga1 N2 C4 C8 -179.0(3) . . . . ?
Ga1 N2 C5 C6 82.3(4) . . . . ?
Ga1 N2 C5 C7 -39.7(4) . . . . ?
C1 N1 C4 Ga1 172.8(4) . . . . ?
C1 N1 C4 N2 171.9(3) . . . . ?
C1 N1 C4 C8 -8.2(5) . . . . ?
C4 N1 C1 C2 -77.6(4) . . . . ?
C4 N1 C1 C3 159.8(3) . . . . ?
C4 N2 C5 C6 -76.5(4) . . . . ?
C4 N2 C5 C7 161.4(3) . . . . ?
C5 N2 C4 Ga1 166.5(3) . . . . ?
C5 N2 C4 N1 167.4(3) . . . . ?
C5 N2 C4 C8 -12.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90263
2 0.09737
####################################################################### 
# 
# 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_L5GaCl2
_database_code_depnum_ccdc_archive 'CCDC 2444179'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H27 Cl2 Ga N2'
_chemical_formula_sum            'C13 H27 Cl2 Ga N2'
_chemical_formula_weight         351.98
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   9.3037(7)
_cell_length_b                   9.3037(7)
_cell_length_c                   17.0719(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1279.7(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      29.972
_cell_measurement_theta_min      2.528
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.9401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48766
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.135
_diffrn_reflns_theta_min         2.795
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2420
_reflns_number_total             2516
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.065
_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)+(0.0240P)²+0.3126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0500
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.994(11)
 0.006(11)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
4.a Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C3(H3A,
 H3B,H3C), C4(H4A,H4B,H4C)
;
_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 0.62240(3) 1.000000 0.666667 0.02113(8) Uani 1 2 d S T P . .
Cl1 Cl 0.69136(6) 0.87920(7) 0.57808(3) 0.03338(13) Uani 1 1 d . . . . .
N1 N 0.39357(18) 0.8842(2) 0.69997(9) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.2001(3) 1.000000 0.666667 0.0289(6) Uani 1 2 d S T P . .
C6 C 0.3128(2) 0.7370(2) 0.75286(11) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.3650(3) 1.000000 0.666667 0.0207(5) Uani 1 2 d S T P . .
C9 C 0.1554(4) 0.5888(4) 0.72005(16) 0.0576(8) Uani 1 1 d . . . . .
H9A H 0.067040 0.616697 0.716778 0.086 Uiso 1 1 calc R U . . .
H9B H 0.120243 0.492868 0.754673 0.086 Uiso 1 1 calc R U . . .
H9C H 0.178139 0.561729 0.667681 0.086 Uiso 1 1 calc R U . . .
C8 C 0.2832(5) 0.7803(4) 0.83422(14) 0.0590(9) Uani 1 1 d . . . . .
H8A H 0.385642 0.875153 0.854062 0.089 Uiso 1 1 calc R U . . .
H8B H 0.249505 0.684851 0.868953 0.089 Uiso 1 1 calc R U . . .
H8C H 0.195305 0.809090 0.832474 0.089 Uiso 1 1 calc R U . . .
C7 C 0.4391(4) 0.6793(4) 0.7583(2) 0.0701(11) Uani 1 1 d . . . . .
H7A H 0.468235 0.661303 0.705461 0.105 Uiso 1 1 calc R U . . .
H7B H 0.391502 0.575271 0.787929 0.105 Uiso 1 1 calc R U . . .
H7C H 0.538967 0.764107 0.784973 0.105 Uiso 1 1 calc R U . . .
C5 C 0.2123(7) 1.1114(9) 0.7319(3) 0.0487(14) Uani 0.5 1 d . . P . .
H5A H 0.212570 1.060238 0.782005 0.073 Uiso 0.5 1 calc R U P . .
H5B H 0.117202 1.129393 0.729975 0.073 Uiso 0.5 1 calc R U P . .
H5C H 0.315335 1.218112 0.726625 0.073 Uiso 0.5 1 calc R U P . .
C3 C 0.1630(6) 1.0538(6) 0.5857(3) 0.0379(10) Uani 0.5 1 d . . P . .
H3A H 0.247313 1.169165 0.574829 0.057 Uiso 0.5 1 calc R U P . .
H3B H 0.053121 1.043922 0.587164 0.057 Uiso 0.5 1 calc R U P . .
H3C H 0.165344 0.981800 0.544382 0.057 Uiso 0.5 1 calc R U P . .
C4 C 0.0417(6) 0.8236(8) 0.6767(4) 0.0549(17) Uani 0.5 1 d . . P . .
H4A H 0.041282 0.748633 0.636306 0.082 Uiso 0.5 1 calc R U P . .
H4B H -0.058310 0.832843 0.671587 0.082 Uiso 0.5 1 calc R U P . .
H4C H 0.043354 0.779374 0.728633 0.082 Uiso 0.5 1 calc R U 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 Cl1 2.1640(5) 4_676 ?
Ga1 Cl1 2.1640(5) . ?
Ga1 N1 1.9294(14) 4_676 ?
Ga1 N1 1.9295(15) . ?
Ga1 C1 2.395(3) . ?
N1 C6 1.492(2) . ?
N1 C1 1.357(2) . ?
C2 C1 1.534(4) . ?
C2 C5 1.486(5) 4_676 ?
C2 C5 1.486(5) . ?
C2 C3 1.566(5) 4_676 ?
C2 C3 1.566(5) . ?
C2 C4 1.574(6) . ?
C2 C4 1.574(5) 4_676 ?
C6 C9 1.530(3) . ?
C6 C8 1.509(3) . ?
C6 C7 1.519(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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 112.42(3) 4_676 . ?
Cl1 Ga1 C1 123.791(15) . . ?
Cl1 Ga1 C1 123.790(15) 4_676 . ?
N1 Ga1 Cl1 116.54(6) 4_676 4_676 ?
N1 Ga1 Cl1 118.03(5) 4_676 . ?
N1 Ga1 Cl1 118.03(5) . 4_676 ?
N1 Ga1 Cl1 116.54(6) . . ?
N1 Ga1 N1 68.99(10) 4_676 . ?
N1 Ga1 C1 34.49(5) . . ?
N1 Ga1 C1 34.49(5) 4_676 . ?
C6 N1 Ga1 126.84(13) . . ?
C1 N1 Ga1 91.88(12) . . ?
C1 N1 C6 140.67(16) . . ?
C1 C2 C3 112.3(2) . . ?
C1 C2 C3 112.3(2) . 4_676 ?
C1 C2 C4 114.5(3) . 4_676 ?
C1 C2 C4 114.5(3) . . ?
C5 C2 C1 105.8(2) . . ?
C5 C2 C1 105.8(2) 4_676 . ?
C5 C2 C5 148.4(5) . 4_676 ?
C5 C2 C3 113.0(3) 4_676 4_676 ?
C5 C2 C3 53.3(3) 4_676 . ?
C5 C2 C3 113.0(3) . . ?
C5 C2 C3 53.3(3) . 4_676 ?
C5 C2 C4 54.8(3) 4_676 . ?
C5 C2 C4 110.5(4) . . ?
C5 C2 C4 110.5(4) 4_676 4_676 ?
C5 C2 C4 54.8(3) . 4_676 ?
C3 C2 C3 135.4(4) 4_676 . ?
C3 C2 C4 100.9(3) . . ?
C3 C2 C4 100.9(3) 4_676 4_676 ?
C3 C2 C4 59.7(3) 4_676 . ?
C3 C2 C4 59.7(3) . 4_676 ?
C4 C2 C4 131.0(5) . 4_676 ?
N1 C6 C9 114.94(18) . . ?
N1 C6 C8 112.80(17) . . ?
N1 C6 C7 103.75(16) . . ?
C8 C6 C9 110.9(2) . . ?
C8 C6 C7 108.3(3) . . ?
C7 C6 C9 105.3(3) . . ?
N1 C1 Ga1 53.63(11) . . ?
N1 C1 Ga1 53.63(11) 4_676 . ?
N1 C1 N1 107.3(2) 4_676 . ?
N1 C1 C2 126.37(11) . . ?
N1 C1 C2 126.37(11) 4_676 . ?
C2 C1 Ga1 180.0 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
Ga1 N1 C6 C9 -126.7(2) . . . . ?
Ga1 N1 C6 C8 104.7(2) . . . . ?
Ga1 N1 C6 C7 -12.3(3) . . . . ?
Ga1 N1 C1 N1 -0.002(1) . . . 4_676 ?
Ga1 N1 C1 C2 180.000(1) . . . . ?
C6 N1 C1 Ga1 170.6(3) . . . . ?
C6 N1 C1 N1 170.6(3) . . . 4_676 ?
C6 N1 C1 C2 -9.4(3) . . . . ?
C1 N1 C6 C9 65.0(3) . . . . ?
C1 N1 C6 C8 -63.5(3) . . . . ?
C1 N1 C6 C7 179.4(3) . . . . ?
C5 C2 C1 N1 -82.5(3) 4_676 . . . ?
C5 C2 C1 N1 -82.5(3) . . . 4_676 ?
C5 C2 C1 N1 97.5(3) . . . . ?
C5 C2 C1 N1 97.5(3) 4_676 . . 4_676 ?
C3 C2 C1 N1 41.3(2) . . . 4_676 ?
C3 C2 C1 N1 41.2(2) 4_676 . . . ?
C3 C2 C1 N1 -138.8(2) . . . . ?
C3 C2 C1 N1 -138.7(2) 4_676 . . 4_676 ?
C4 C2 C1 N1 -24.5(3) 4_676 . . 4_676 ?
C4 C2 C1 N1 155.5(3) . . . 4_676 ?
C4 C2 C1 N1 155.5(3) 4_676 . . . ?
C4 C2 C1 N1 -24.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.994(11)
2 0.006(11)
####################################################################### 
# 
# 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_L1GaCl2
_database_code_depnum_ccdc_archive 'CCDC 2444177'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2019-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H23 Cl2 Ga N2'
_chemical_formula_sum            'C11 H23 Cl2 Ga N2'
_chemical_formula_weight         323.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.4124(12)
_cell_length_b                   11.1782(7)
_cell_length_c                   17.4213(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.121(2)
_cell_angle_gamma                90
_cell_volume                     3118.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.489
_shelx_estimated_absorpt_T_min   0.188
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.6643.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         30.129
_diffrn_reflns_theta_min         1.401
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7762
_reflns_number_total             9173
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         9173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.193
_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)+(0.0137P)²+4.3186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53618
 0.46382
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C17(H17), C20(H20)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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 0.03767(4) 0.27161(5) 0.62621(4) 0.01949(14) Uani 1 1 d . . . . .
Cl1 Cl 0.09328(8) 0.43435(10) 0.69021(8) 0.0423(3) Uani 1 1 d . . . . .
Cl2 Cl 0.11242(7) 0.12001(10) 0.68955(7) 0.0381(3) Uani 1 1 d . . . . .
N1 N -0.0817(3) 0.2546(3) 0.5820(4) 0.0199(11) Uani 1 1 d . . . . .
N2 N -0.0105(3) 0.2699(3) 0.5051(3) 0.0188(7) Uani 1 1 d . . . . .
C1 C -0.0867(4) 0.2544(3) 0.5023(4) 0.0168(11) Uani 1 1 d . . . . .
C2 C -0.1711(4) 0.2425(3) 0.4281(3) 0.0161(10) Uani 1 1 d . . . . .
C3 C -0.2231(3) 0.3541(4) 0.4240(3) 0.0292(10) Uani 1 1 d . . . . .
H3A H -0.233742 0.360087 0.475082 0.044 Uiso 1 1 calc GR . . . .
H3B H -0.276367 0.348637 0.375593 0.044 Uiso 1 1 calc GR . . . .
H3C H -0.192632 0.425154 0.418640 0.044 Uiso 1 1 calc GR . . . .
C4 C -0.2136(3) 0.1257(4) 0.4331(3) 0.0272(10) Uani 1 1 d . . . . .
H4A H -0.179851 0.058242 0.428183 0.041 Uiso 1 1 calc GR . . . .
H4B H -0.269013 0.122324 0.387657 0.041 Uiso 1 1 calc GR . . . .
H4C H -0.219273 0.121141 0.486849 0.041 Uiso 1 1 calc GR . . . .
C5 C -0.1611(5) 0.2382(4) 0.3429(4) 0.0280(13) Uani 1 1 d . . . . .
H5A H -0.135370 0.312607 0.335067 0.042 Uiso 1 1 calc GR . . . .
H5B H -0.216188 0.228906 0.297410 0.042 Uiso 1 1 calc GR . . . .
H5C H -0.125641 0.170242 0.342644 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.0267(4) 0.2615(4) 0.4433(4) 0.0265(11) Uani 1 1 d . . . . .
H6 H -0.015524 0.286019 0.387497 0.032 Uiso 1 1 calc R . . . .
C7 C 0.0997(3) 0.3497(6) 0.4707(3) 0.0501(14) Uani 1 1 d . . . . .
H7A H 0.078583 0.431285 0.469036 0.075 Uiso 1 1 calc GR . . . .
H7B H 0.128961 0.343563 0.432898 0.075 Uiso 1 1 calc GR . . . .
H7C H 0.138495 0.330648 0.527706 0.075 Uiso 1 1 calc GR . . . .
C8 C 0.0545(4) 0.1350(5) 0.4383(3) 0.0531(14) Uani 1 1 d . . . . .
H8A H 0.093993 0.109496 0.493499 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.081633 0.131525 0.398595 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.005816 0.081819 0.419478 0.080 Uiso 1 1 calc GR . . . .
C9 C -0.1432(4) 0.2540(3) 0.6206(5) 0.0228(13) Uani 1 1 d . . . . .
H9 H -0.200289 0.243817 0.575802 0.027 Uiso 1 1 calc R . . . .
C10 C -0.1250(4) 0.1488(4) 0.6795(4) 0.0371(12) Uani 1 1 d . . . . .
H10A H -0.128794 0.074468 0.648350 0.056 Uiso 1 1 calc GR . . . .
H10B H -0.165666 0.146861 0.705517 0.056 Uiso 1 1 calc GR . . . .
H10C H -0.068560 0.156706 0.722867 0.056 Uiso 1 1 calc GR . . . .
C11 C -0.1397(4) 0.3725(4) 0.6639(4) 0.0375(12) Uani 1 1 d . . . . .
H11A H -0.082809 0.386266 0.705028 0.056 Uiso 1 1 calc GR . . . .
H11B H -0.178483 0.371013 0.692145 0.056 Uiso 1 1 calc GR . . . .
H11C H -0.155434 0.437086 0.622501 0.056 Uiso 1 1 calc GR . . . .
Ga2 Ga 0.37307(4) 0.23055(7) 0.46276(4) 0.0248(2) Uani 1 1 d . . . . .
Cl3 Cl 0.31280(8) 0.38347(13) 0.38846(8) 0.0443(4) Uani 1 1 d . . . . .
Cl4 Cl 0.30512(8) 0.07018(13) 0.40639(9) 0.0486(4) Uani 1 1 d . . . . .
N3 N 0.4168(3) 0.2486(3) 0.5830(4) 0.0194(11) Uani 1 1 d . . . . .
N4 N 0.4942(3) 0.2255(4) 0.5114(3) 0.0266(8) Uani 1 1 d . . . . .
C12 C 0.4949(4) 0.2442(3) 0.5889(4) 0.0154(10) Uani 1 1 d . . . . .
C13 C 0.5736(4) 0.2537(3) 0.6704(4) 0.0213(12) Uani 1 1 d . . . . .
C14 C 0.6565(5) 0.2549(4) 0.6639(5) 0.0325(14) Uani 1 1 d . . . . .
H14A H 0.664663 0.179190 0.639662 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.700721 0.264784 0.719567 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.658542 0.321367 0.628066 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.5722(3) 0.1454(4) 0.7265(3) 0.0330(11) Uani 1 1 d . . . . .
H15A H 0.519763 0.146009 0.734983 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.619365 0.151669 0.780619 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.576503 0.070589 0.699147 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.5662(3) 0.3713(4) 0.7149(4) 0.0326(11) Uani 1 1 d . . . . .
H16A H 0.562617 0.439750 0.678466 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.615410 0.380069 0.767135 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.515826 0.368190 0.727037 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.3800(4) 0.2567(3) 0.6447(4) 0.0195(12) Uani 1 1 d . . . . .
H17 H 0.424788 0.251552 0.702135 0.023 Uiso 1 1 calc R . . . .
C18 C 0.3341(3) 0.3771(4) 0.6337(4) 0.0313(10) Uani 1 1 d . . . . .
H18A H 0.374992 0.442292 0.650885 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.301224 0.378065 0.668216 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.296885 0.387575 0.574942 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.3188(3) 0.1534(4) 0.6306(3) 0.0313(10) Uani 1 1 d . . . . .
H19A H 0.277880 0.154884 0.572732 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.289888 0.161484 0.668541 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.349374 0.077486 0.641453 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.5557(4) 0.2293(5) 0.4738(4) 0.0280(11) Uani 1 1 d . . . . .
H20 H 0.611987 0.208527 0.516938 0.034 Uiso 1 1 calc R . . . .
C21 C 0.5586(4) 0.3519(5) 0.4399(4) 0.0580(16) Uani 1 1 d . . . . .
H21A H 0.503577 0.372124 0.397458 0.087 Uiso 1 1 calc GR . . . .
H21B H 0.600103 0.353230 0.414875 0.087 Uiso 1 1 calc GR . . . .
H21C H 0.574090 0.410479 0.485396 0.087 Uiso 1 1 calc GR . . . .
C22 C 0.5303(3) 0.1364(5) 0.4045(3) 0.0481(13) Uani 1 1 d . . . . .
H22A H 0.527523 0.057467 0.427707 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.571542 0.134919 0.379170 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.475375 0.157132 0.361950 0.072 Uiso 1 1 calc GR . . . .


_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 2.1544(11) . ?
Ga1 Cl2 2.1576(11) . ?
Ga1 N1 1.922(5) . ?
Ga1 N2 1.941(5) . ?
Ga1 C1 2.391(6) . ?
N1 C1 1.358(8) . ?
N1 C9 1.471(7) . ?
N2 C1 1.319(8) . ?
N2 C6 1.461(7) . ?
C1 C2 1.534(8) . ?
C2 C3 1.527(6) . ?
C2 C4 1.520(6) . ?
C2 C5 1.562(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.530(7) . ?
C6 C8 1.508(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.510(7) . ?
C9 C11 1.514(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Ga2 Cl3 2.1521(13) . ?
Ga2 Cl4 2.1599(13) . ?
Ga2 N3 1.938(6) . ?
Ga2 N4 1.940(5) . ?
Ga2 C12 2.386(6) . ?
N3 C12 1.323(8) . ?
N3 C17 1.455(7) . ?
N4 C12 1.363(8) . ?
N4 C20 1.459(7) . ?
C12 C13 1.542(7) . ?
C13 C14 1.492(10) . ?
C13 C15 1.562(7) . ?
C13 C16 1.558(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.537(6) . ?
C17 C19 1.524(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.502(8) . ?
C20 C22 1.520(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 109.89(6) . . ?
Cl1 Ga1 C1 126.78(8) . . ?
Cl2 Ga1 C1 123.32(8) . . ?
N1 Ga1 Cl1 119.11(11) . . ?
N1 Ga1 Cl2 117.87(11) . . ?
N1 Ga1 N2 68.00(18) . . ?
N1 Ga1 C1 34.6(2) . . ?
N2 Ga1 Cl1 119.05(11) . . ?
N2 Ga1 Cl2 117.70(12) . . ?
N2 Ga1 C1 33.4(2) . . ?
C1 N1 Ga1 92.0(4) . . ?
C1 N1 C9 134.6(6) . . ?
C9 N1 Ga1 133.2(5) . . ?
C1 N2 Ga1 92.4(4) . . ?
C1 N2 C6 134.0(5) . . ?
C6 N2 Ga1 132.4(4) . . ?
N1 C1 Ga1 53.4(3) . . ?
N1 C1 C2 121.1(7) . . ?
N2 C1 Ga1 54.2(3) . . ?
N2 C1 N1 107.6(5) . . ?
N2 C1 C2 131.2(7) . . ?
C2 C1 Ga1 174.6(6) . . ?
C1 C2 C5 112.1(6) . . ?
C3 C2 C1 108.8(4) . . ?
C3 C2 C5 105.4(4) . . ?
C4 C2 C1 110.7(4) . . ?
C4 C2 C3 114.3(5) . . ?
C4 C2 C5 105.4(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6 109.3 . . ?
N2 C6 C7 106.5(5) . . ?
N2 C6 C8 110.4(4) . . ?
C7 C6 H6 109.3 . . ?
C8 C6 H6 109.3 . . ?
C8 C6 C7 112.1(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 108.8 . . ?
N1 C9 C10 108.5(4) . . ?
N1 C9 C11 109.2(4) . . ?
C10 C9 H9 108.8 . . ?
C10 C9 C11 112.8(5) . . ?
C11 C9 H9 108.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Cl3 Ga2 Cl4 109.58(6) . . ?
Cl3 Ga2 C12 123.38(9) . . ?
Cl4 Ga2 C12 127.03(9) . . ?
N3 Ga2 Cl3 117.34(10) . . ?
N3 Ga2 Cl4 119.37(11) . . ?
N3 Ga2 N4 68.46(18) . . ?
N3 Ga2 C12 33.6(2) . . ?
N4 Ga2 Cl3 118.37(13) . . ?
N4 Ga2 Cl4 118.81(13) . . ?
N4 Ga2 C12 34.8(2) . . ?
C12 N3 Ga2 92.1(4) . . ?
C12 N3 C17 133.0(6) . . ?
C17 N3 Ga2 134.8(5) . . ?
C12 N4 Ga2 90.8(4) . . ?
C12 N4 C20 135.9(5) . . ?
C20 N4 Ga2 131.9(4) . . ?
N3 C12 Ga2 54.3(3) . . ?
N3 C12 N4 108.6(5) . . ?
N3 C12 C13 125.8(7) . . ?
N4 C12 Ga2 54.4(3) . . ?
N4 C12 C13 125.6(7) . . ?
C13 C12 Ga2 179.8(4) . . ?
C12 C13 C15 107.2(4) . . ?
C12 C13 C16 107.4(4) . . ?
C14 C13 C12 117.9(7) . . ?
C14 C13 C15 107.9(4) . . ?
C14 C13 C16 107.6(4) . . ?
C16 C13 C15 108.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17 109.8 . . ?
N3 C17 C18 108.7(4) . . ?
N3 C17 C19 108.4(4) . . ?
C18 C17 H17 109.8 . . ?
C19 C17 H17 109.8 . . ?
C19 C17 C18 110.3(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20 109.4 . . ?
N4 C20 C21 110.3(5) . . ?
N4 C20 C22 107.5(5) . . ?
C21 C20 H20 109.4 . . ?
C21 C20 C22 110.8(5) . . ?
C22 C20 H20 109.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
Ga1 N1 C1 N2 -2.2(3) . . . . ?
Ga1 N1 C1 C2 179.9(2) . . . . ?
Ga1 N1 C9 C10 -62.6(5) . . . . ?
Ga1 N1 C9 C11 60.7(6) . . . . ?
Ga1 N2 C1 N1 2.2(3) . . . . ?
Ga1 N2 C1 C2 179.8(3) . . . . ?
Ga1 N2 C6 C7 -46.4(6) . . . . ?
Ga1 N2 C6 C8 75.5(6) . . . . ?
N1 C1 C2 C3 66.6(5) . . . . ?
N1 C1 C2 C4 -59.8(5) . . . . ?
N1 C1 C2 C5 -177.2(3) . . . . ?
N2 C1 C2 C3 -110.7(6) . . . . ?
N2 C1 C2 C4 123.0(5) . . . . ?
N2 C1 C2 C5 5.5(5) . . . . ?
C1 N1 C9 C10 124.6(5) . . . . ?
C1 N1 C9 C11 -112.2(6) . . . . ?
C1 N2 C6 C7 150.3(5) . . . . ?
C1 N2 C6 C8 -87.8(7) . . . . ?
C6 N2 C1 Ga1 167.7(5) . . . . ?
C6 N2 C1 N1 169.9(4) . . . . ?
C6 N2 C1 C2 -12.5(7) . . . . ?
C9 N1 C1 Ga1 174.8(4) . . . . ?
C9 N1 C1 N2 172.5(4) . . . . ?
C9 N1 C1 C2 -5.3(5) . . . . ?
Ga2 N3 C12 N4 -2.6(3) . . . . ?
Ga2 N3 C12 C13 179.7(3) . . . . ?
Ga2 N3 C17 C18 -69.6(5) . . . . ?
Ga2 N3 C17 C19 50.3(6) . . . . ?
Ga2 N4 C12 N3 2.5(3) . . . . ?
Ga2 N4 C12 C13 -179.7(3) . . . . ?
Ga2 N4 C20 C21 70.7(7) . . . . ?
Ga2 N4 C20 C22 -50.1(6) . . . . ?
N3 C12 C13 C14 -176.1(3) . . . . ?
N3 C12 C13 C15 62.0(5) . . . . ?
N3 C12 C13 C16 -54.5(6) . . . . ?
N4 C12 C13 C14 6.6(5) . . . . ?
N4 C12 C13 C15 -115.4(6) . . . . ?
N4 C12 C13 C16 128.1(5) . . . . ?
C12 N3 C17 C18 114.8(6) . . . . ?
C12 N3 C17 C19 -125.3(5) . . . . ?
C12 N4 C20 C21 -91.1(7) . . . . ?
C12 N4 C20 C22 148.0(5) . . . . ?
C17 N3 C12 Ga2 176.9(4) . . . . ?
C17 N3 C12 N4 174.3(4) . . . . ?
C17 N3 C12 C13 -3.4(6) . . . . ?
C20 N4 C12 Ga2 166.6(7) . . . . ?
C20 N4 C12 N3 169.1(5) . . . . ?
C20 N4 C12 C13 -13.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53618
2 0.46382
####################################################################### 
# 
# 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_L12GaCl
_database_code_depnum_ccdc_archive 'CCDC 2444183'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H46 Cl Ga N4'
_chemical_formula_sum            'C22 H46 Cl Ga N4'
_chemical_formula_weight         471.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        C2/c
_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'
'-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                   23.3191(19)
_cell_length_b                   8.6098(7)
_cell_length_c                   16.2694(14)
_cell_angle_alpha                90
_cell_angle_beta                 127.008(3)
_cell_angle_gamma                90
_cell_volume                     2608.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.150
_cell_measurement_theta_min      2.607
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0635 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8762.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19742
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.108
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3594
_reflns_number_total             4179
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.046
_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)+(0.0321P)²+0.8476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C4(H4), C1(H1)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C)
;
_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 0.57239(2) 0.250000 0.01638(6) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.31223(5) 0.250000 0.04077(14) Uani 1 2 d S T P . .
N2 N 0.39306(5) 0.60250(12) 0.18575(8) 0.0193(2) Uani 1 1 d . . . . .
N1 N 0.48114(5) 0.70221(12) 0.33295(8) 0.0207(2) Uani 1 1 d . . . . .
C7 C 0.40940(6) 0.69386(14) 0.26372(9) 0.0202(2) Uani 1 1 d . . . . .
C4 C 0.32821(7) 0.50611(18) 0.12036(10) 0.0272(3) Uani 1 1 d . . . . .
H4 H 0.285040 0.574660 0.087575 0.033 Uiso 1 1 calc R U . . .
C8 C 0.35749(7) 0.78942(17) 0.27316(11) 0.0291(3) Uani 1 1 d . . . . .
C6 C 0.32814(8) 0.43015(18) 0.03601(11) 0.0349(3) Uani 1 1 d . . . . .
H6A H 0.328887 0.510667 -0.005920 0.052 Uiso 1 1 calc R U . . .
H6B H 0.284784 0.366710 -0.007588 0.052 Uiso 1 1 calc R U . . .
H6C H 0.370714 0.364074 0.067118 0.052 Uiso 1 1 calc R U . . .
C1 C 0.52470(7) 0.80023(16) 0.42513(10) 0.0284(3) Uani 1 1 d . . . . .
H1 H 0.491715 0.869722 0.428306 0.034 Uiso 1 1 calc R U . . .
C2 C 0.57580(10) 0.9015(2) 0.41926(15) 0.0466(4) Uani 1 1 d . . . . .
H2A H 0.608243 0.835072 0.415384 0.070 Uiso 1 1 calc R U . . .
H2B H 0.603942 0.967024 0.480776 0.070 Uiso 1 1 calc R U . . .
H2C H 0.548051 0.967316 0.357835 0.070 Uiso 1 1 calc R U . . .
C5 C 0.32444(9) 0.3833(2) 0.18476(13) 0.0388(4) Uani 1 1 d . . . . .
H5A H 0.365939 0.313838 0.216143 0.058 Uiso 1 1 calc R U . . .
H5B H 0.280116 0.323050 0.140512 0.058 Uiso 1 1 calc R U . . .
H5C H 0.324855 0.434395 0.238955 0.058 Uiso 1 1 calc R U . . .
C10 C 0.36986(10) 0.96290(18) 0.26513(15) 0.0427(4) Uani 1 1 d . . . . .
H10A H 0.420267 0.989213 0.318906 0.064 Uiso 1 1 calc R U . . .
H10B H 0.338966 1.026048 0.273987 0.064 Uiso 1 1 calc R U . . .
H10C H 0.358213 0.983732 0.197379 0.064 Uiso 1 1 calc R U . . .
C11 C 0.27701(8) 0.7631(2) 0.18629(13) 0.0435(4) Uani 1 1 d . . . . .
H11A H 0.266940 0.785962 0.119730 0.065 Uiso 1 1 calc R U . . .
H11B H 0.248360 0.831894 0.196613 0.065 Uiso 1 1 calc R U . . .
H11C H 0.264592 0.654752 0.187325 0.065 Uiso 1 1 calc R U . . .
C3 C 0.56499(9) 0.6975(2) 0.52069(11) 0.0429(4) Uani 1 1 d . . . . .
H3A H 0.530428 0.641350 0.525258 0.064 Uiso 1 1 calc R U . . .
H3B H 0.595739 0.762159 0.582104 0.064 Uiso 1 1 calc R U . . .
H3C H 0.594688 0.622787 0.516127 0.064 Uiso 1 1 calc R U . . .
C9 C 0.36888(8) 0.7506(2) 0.37455(12) 0.0388(4) Uani 1 1 d . . . . .
H9A H 0.360720 0.639395 0.376411 0.058 Uiso 1 1 calc R U . . .
H9B H 0.335015 0.810597 0.378760 0.058 Uiso 1 1 calc R U . . .
H9C H 0.418144 0.777051 0.432947 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.2399(5) . ?
Ga1 N2 2.0592(10) 2_655 ?
Ga1 N2 2.0592(10) . ?
Ga1 N1 1.9946(10) 2_655 ?
Ga1 N1 1.9947(10) . ?
Ga1 C7 2.4850(11) . ?
Ga1 C7 2.4849(11) 2_655 ?
N2 C7 1.3384(16) . ?
N2 C4 1.4733(16) . ?
N1 C7 1.3431(15) . ?
N1 C1 1.4695(16) . ?
C7 C8 1.5458(16) . ?
C4 H4 1.0000 . ?
C4 C6 1.5193(19) . ?
C4 C5 1.528(2) . ?
C8 C10 1.542(2) . ?
C8 C11 1.542(2) . ?
C8 C9 1.5414(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1 1.0000 . ?
C1 C2 1.525(2) . ?
C1 C3 1.525(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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 C7 114.89(3) . 2_655 ?
Cl1 Ga1 C7 114.89(3) . . ?
N2 Ga1 Cl1 97.23(3) . . ?
N2 Ga1 Cl1 97.23(3) 2_655 . ?
N2 Ga1 N2 165.54(6) . 2_655 ?
N2 Ga1 C7 32.58(4) . . ?
N2 Ga1 C7 137.45(4) 2_655 . ?
N2 Ga1 C7 32.57(4) 2_655 2_655 ?
N2 Ga1 C7 137.45(4) . 2_655 ?
N1 Ga1 Cl1 124.08(3) . . ?
N1 Ga1 Cl1 124.08(3) 2_655 . ?
N1 Ga1 N2 106.19(4) 2_655 . ?
N1 Ga1 N2 106.19(4) . 2_655 ?
N1 Ga1 N2 65.17(4) 2_655 2_655 ?
N1 Ga1 N2 65.17(4) . . ?
N1 Ga1 N1 111.84(6) 2_655 . ?
N1 Ga1 C7 32.62(4) 2_655 2_655 ?
N1 Ga1 C7 111.75(4) . 2_655 ?
N1 Ga1 C7 32.62(4) . . ?
N1 Ga1 C7 111.75(4) 2_655 . ?
C7 Ga1 C7 130.22(5) 2_655 . ?
C7 N2 Ga1 91.49(7) . . ?
C7 N2 C4 126.75(10) . . ?
C4 N2 Ga1 134.32(9) . . ?
C7 N1 Ga1 94.20(7) . . ?
C7 N1 C1 129.31(10) . . ?
C1 N1 Ga1 135.55(8) . . ?
N2 C7 Ga1 55.93(6) . . ?
N2 C7 N1 109.06(10) . . ?
N2 C7 C8 127.87(11) . . ?
N1 C7 Ga1 53.18(6) . . ?
N1 C7 C8 122.87(11) . . ?
C8 C7 Ga1 172.70(9) . . ?
N2 C4 H4 108.6 . . ?
N2 C4 C6 109.72(11) . . ?
N2 C4 C5 110.62(11) . . ?
C6 C4 H4 108.6 . . ?
C6 C4 C5 110.64(13) . . ?
C5 C4 H4 108.6 . . ?
C10 C8 C7 108.03(11) . . ?
C10 C8 C11 104.55(13) . . ?
C11 C8 C7 115.12(12) . . ?
C9 C8 C7 110.49(11) . . ?
C9 C8 C10 112.36(13) . . ?
C9 C8 C11 106.24(12) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C1 H1 108.4 . . ?
N1 C1 C2 110.51(12) . . ?
N1 C1 C3 109.30(11) . . ?
C2 C1 H1 108.4 . . ?
C3 C1 H1 108.4 . . ?
C3 C1 C2 111.74(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
Ga1 N2 C7 N1 -2.57(10) . . . . ?
Ga1 N2 C7 C8 172.29(12) . . . . ?
Ga1 N2 C4 C6 -43.47(17) . . . . ?
Ga1 N2 C4 C5 78.87(15) . . . . ?
Ga1 N1 C7 N2 2.66(10) . . . . ?
Ga1 N1 C7 C8 -172.51(10) . . . . ?
Ga1 N1 C1 C2 44.08(18) . . . . ?
Ga1 N1 C1 C3 -79.30(15) . . . . ?
N2 C7 C8 C10 -110.27(15) . . . . ?
N2 C7 C8 C11 6.1(2) . . . . ?
N2 C7 C8 C9 126.45(14) . . . . ?
N1 C7 C8 C10 63.94(16) . . . . ?
N1 C7 C8 C11 -179.68(13) . . . . ?
N1 C7 C8 C9 -59.34(17) . . . . ?
C7 N2 C4 C6 175.75(12) . . . . ?
C7 N2 C4 C5 -61.90(17) . . . . ?
C7 N1 C1 C2 -121.79(15) . . . . ?
C7 N1 C1 C3 114.83(15) . . . . ?
C4 N2 C7 Ga1 153.09(14) . . . . ?
C4 N2 C7 N1 150.52(12) . . . . ?
C4 N2 C7 C8 -34.6(2) . . . . ?
C1 N1 C7 Ga1 170.13(15) . . . . ?
C1 N1 C7 N2 172.79(12) . . . . ?
C1 N1 C7 C8 -2.4(2) . . . . ?

_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_L62GaCl
_database_code_depnum_ccdc_archive 'CCDC 2444182'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H42 Cl Ga N4'
_chemical_formula_sum            'C20 H42 Cl Ga N4'
_chemical_formula_weight         443.74
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   8.8449(17)
_cell_length_b                   15.075(3)
_cell_length_c                   9.2168(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.248(6)
_cell_angle_gamma                90
_cell_volume                     1221.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5222
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.687
_cell_measurement_theta_min      2.602
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1228 before and 0.0922 after correction.
The Ratio of minimum to maximum transmission is 0.7546.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0989
_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       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6601
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.351
_diffrn_ambient_temperature      150.0
_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                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                5126
_reflns_number_total             5934
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.483
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.105
_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)+(0.0883P)²+0.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1750
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(3)
 0.03(3)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.a Idealised Me refined as rotating group:
 C008(H00A,H00B,H00C), C00A(H00D,H00E,H00F), C00D(H00G,H00H,H00I), C00E(H00J,
 H00K,H00L), C00F(H00M,H00N,H00O), C00G(H00P,H00Q,H00R), C00I(H00S,H00T,H00U),
 C00J(H00V,H00W,H00X), C00K(H00Y,H,HA), C00L(H00Z,HB,HC), C00N(H00,HD,HE),
 C00O(H1,HF,HG), C00P(H2,HH,HI), C00Q(H3,HJ,HK)
;
_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
Ga01 Ga 0.62378(9) 0.25774(4) 0.61669(9) 0.0174(2) Uani 1 1 d . . . . .
Cl02 Cl 0.8041(2) 0.27247(13) 0.8075(2) 0.0285(4) Uani 1 1 d . . . . .
N003 N 0.5726(8) 0.3915(4) 0.6191(7) 0.0205(13) Uani 1 1 d . . . . .
N004 N 0.6672(7) 0.1221(4) 0.5992(7) 0.0195(13) Uani 1 1 d . . . . .
N005 N 0.6743(8) 0.2186(4) 0.4230(7) 0.0207(12) Uani 1 1 d . . . . .
N006 N 0.4107(7) 0.2832(4) 0.6450(7) 0.0216(12) Uani 1 1 d . . . . .
C007 C 0.4306(8) 0.3708(5) 0.6498(8) 0.0217(14) Uani 1 1 d . . . . .
C008 C 0.6342(12) 0.0628(6) 0.8376(10) 0.037(2) Uani 1 1 d . . . . .
H00A H 0.679905 0.116559 0.883437 0.055 Uiso 1 1 calc R U . . .
H00B H 0.653360 0.012545 0.904424 0.055 Uiso 1 1 calc R U . . .
H00C H 0.524313 0.071473 0.815421 0.055 Uiso 1 1 calc R U . . .
C009 C 0.6458(12) 0.4789(5) 0.6377(10) 0.0290(19) Uani 1 1 d . . . . .
C00A C 0.8083(10) 0.4646(6) 0.5908(11) 0.0326(19) Uani 1 1 d . . . . .
H00D H 0.863899 0.422054 0.657096 0.049 Uiso 1 1 calc R U . . .
H00E H 0.862883 0.521220 0.595021 0.049 Uiso 1 1 calc R U . . .
H00F H 0.800028 0.441400 0.490943 0.049 Uiso 1 1 calc R U . . .
C00B C 0.6992(8) 0.1351(5) 0.4654(8) 0.0213(14) Uani 1 1 d . . . . .
C00C C 0.7054(10) 0.0438(5) 0.6946(10) 0.0242(15) Uani 1 1 d . . . . .
C00D C 0.6336(16) -0.0419(5) 0.6295(14) 0.039(2) Uani 1 1 d . . . . .
H00G H 0.524941 -0.032147 0.600458 0.058 Uiso 1 1 calc R U . . .
H00H H 0.646384 -0.089259 0.702588 0.058 Uiso 1 1 calc R U . . .
H00I H 0.683465 -0.058977 0.543846 0.058 Uiso 1 1 calc R U . . .
C00E C 0.8750(11) 0.0325(7) 0.7319(11) 0.038(2) Uani 1 1 d . . . . .
H00J H 0.921313 0.016130 0.643841 0.057 Uiso 1 1 calc R U . . .
H00K H 0.894478 -0.014240 0.805432 0.057 Uiso 1 1 calc R U . . .
H00L H 0.919280 0.088430 0.770753 0.057 Uiso 1 1 calc R U . . .
C00F C 0.3122(10) 0.4374(6) 0.6881(10) 0.0325(19) Uani 1 1 d . . . . .
H00M H 0.246331 0.409701 0.754022 0.049 Uiso 1 1 calc R U . . .
H00N H 0.250612 0.456547 0.598711 0.049 Uiso 1 1 calc R U . . .
H00O H 0.363257 0.488950 0.736143 0.049 Uiso 1 1 calc R U . . .
C00G C 0.2881(10) 0.1433(6) 0.5773(11) 0.0341(19) Uani 1 1 d . . . . .
H00P H 0.308754 0.151180 0.475821 0.051 Uiso 1 1 calc R U . . .
H00Q H 0.195156 0.108164 0.579951 0.051 Uiso 1 1 calc R U . . .
H00R H 0.373668 0.112282 0.631817 0.051 Uiso 1 1 calc R U . . .
C00H C 0.6633(10) 0.2533(5) 0.2728(9) 0.0243(16) Uani 1 1 d . . . . .
C00I C 0.5710(14) 0.1931(7) 0.1621(11) 0.045(2) Uani 1 1 d . . . . .
H00S H 0.630605 0.139991 0.145071 0.067 Uiso 1 1 calc R U . . .
H00T H 0.547166 0.225153 0.069942 0.067 Uiso 1 1 calc R U . . .
H00U H 0.476353 0.175580 0.200426 0.067 Uiso 1 1 calc R U . . .
C00J C 0.8189(13) 0.2741(8) 0.2270(12) 0.043(2) Uani 1 1 d . . . . .
H00V H 0.872926 0.314384 0.298328 0.064 Uiso 1 1 calc R U . . .
H00W H 0.807276 0.302391 0.130720 0.064 Uiso 1 1 calc R U . . .
H00X H 0.877058 0.219049 0.222479 0.064 Uiso 1 1 calc R U . . .
C00K C 0.7664(11) 0.0651(6) 0.3726(10) 0.0324(19) Uani 1 1 d . . . . .
H00Y H 0.823153 0.094068 0.300283 0.049 Uiso 1 1 calc R U . . .
H H 0.684333 0.029186 0.322520 0.049 Uiso 1 1 calc R U . . .
HA H 0.835202 0.026768 0.435329 0.049 Uiso 1 1 calc R U . . .
C00L C 0.2343(13) 0.2201(7) 0.8066(11) 0.038(2) Uani 1 1 d . . . . .
H00Z H 0.320534 0.189170 0.860222 0.057 Uiso 1 1 calc R U . . .
HB H 0.142265 0.183958 0.807615 0.057 Uiso 1 1 calc R U . . .
HC H 0.219303 0.277369 0.853148 0.057 Uiso 1 1 calc R U . . .
C00M C 0.2670(9) 0.2352(5) 0.6476(9) 0.0244(16) Uani 1 1 d . . . . .
C00N C 0.1274(10) 0.2780(7) 0.5590(12) 0.040(2) Uani 1 1 d . . . . .
H00 H 0.098685 0.331990 0.608425 0.060 Uiso 1 1 calc R U . . .
HD H 0.042240 0.236060 0.551240 0.060 Uiso 1 1 calc R U . . .
HE H 0.152801 0.293003 0.461051 0.060 Uiso 1 1 calc R U . . .
C00O C 0.6686(12) 0.5087(7) 0.7958(10) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.569512 0.513535 0.833586 0.056 Uiso 1 1 calc R U . . .
HF H 0.719304 0.566554 0.802223 0.056 Uiso 1 1 calc R U . . .
HG H 0.731515 0.465183 0.853723 0.056 Uiso 1 1 calc R U . . .
C00P C 0.5685(12) 0.5503(6) 0.5398(11) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.566519 0.532097 0.437541 0.056 Uiso 1 1 calc R U . . .
HH H 0.624981 0.606049 0.555037 0.056 Uiso 1 1 calc R U . . .
HI H 0.464203 0.558776 0.563667 0.056 Uiso 1 1 calc R U . . .
C00Q C 0.5740(12) 0.3411(7) 0.2706(10) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.472890 0.330063 0.300946 0.057 Uiso 1 1 calc R U . . .
HJ H 0.563512 0.365647 0.171531 0.057 Uiso 1 1 calc R U . . .
HK H 0.628784 0.383393 0.337812 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga01 Cl02 2.253(2) . ?
Ga01 N003 2.068(6) . ?
Ga01 N004 2.090(6) . ?
Ga01 N005 1.977(6) . ?
Ga01 N006 1.968(6) . ?
Ga01 C007 2.456(8) . ?
Ga01 C00B 2.452(7) . ?
N003 C007 1.354(10) . ?
N003 C009 1.470(10) . ?
N004 C00B 1.310(10) . ?
N004 C00C 1.489(9) . ?
N005 C00B 1.330(10) . ?
N005 C00H 1.474(10) . ?
N006 C007 1.332(10) . ?
N006 C00M 1.465(10) . ?
C007 C00F 1.520(11) . ?
C008 H00A 0.9800 . ?
C008 H00B 0.9800 . ?
C008 H00C 0.9800 . ?
C008 C00C 1.548(13) . ?
C009 C00A 1.560(14) . ?
C009 C00O 1.517(12) . ?
C009 C00P 1.518(13) . ?
C00A H00D 0.9800 . ?
C00A H00E 0.9800 . ?
C00A H00F 0.9800 . ?
C00B C00K 1.519(11) . ?
C00C C00D 1.533(11) . ?
C00C C00E 1.512(12) . ?
C00D H00G 0.9800 . ?
C00D H00H 0.9800 . ?
C00D H00I 0.9800 . ?
C00E H00J 0.9800 . ?
C00E H00K 0.9800 . ?
C00E H00L 0.9800 . ?
C00F H00M 0.9800 . ?
C00F H00N 0.9800 . ?
C00F H00O 0.9800 . ?
C00G H00P 0.9800 . ?
C00G H00Q 0.9800 . ?
C00G H00R 0.9800 . ?
C00G C00M 1.550(12) . ?
C00H C00I 1.533(12) . ?
C00H C00J 1.515(13) . ?
C00H C00Q 1.540(12) . ?
C00I H00S 0.9800 . ?
C00I H00T 0.9800 . ?
C00I H00U 0.9800 . ?
C00J H00V 0.9800 . ?
C00J H00W 0.9800 . ?
C00J H00X 0.9800 . ?
C00K H00Y 0.9800 . ?
C00K H 0.9800 . ?
C00K HA 0.9800 . ?
C00L H00Z 0.9800 . ?
C00L HB 0.9800 . ?
C00L HC 0.9800 . ?
C00L C00M 1.542(12) . ?
C00M C00N 1.545(12) . ?
C00N H00 0.9800 . ?
C00N HD 0.9800 . ?
C00N HE 0.9800 . ?
C00O H1 0.9800 . ?
C00O HF 0.9800 . ?
C00O HG 0.9800 . ?
C00P H2 0.9800 . ?
C00P HH 0.9800 . ?
C00P HI 0.9800 . ?
C00Q H3 0.9800 . ?
C00Q HJ 0.9800 . ?
C00Q HK 0.9800 . ?

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 C007 106.12(18) . . ?
Cl02 Ga01 C00B 107.76(18) . . ?
N003 Ga01 Cl02 91.86(19) . . ?
N003 Ga01 N004 175.9(3) . . ?
N003 Ga01 C007 33.5(3) . . ?
N003 Ga01 C00B 144.6(3) . . ?
N004 Ga01 Cl02 92.08(19) . . ?
N004 Ga01 C007 145.6(3) . . ?
N004 Ga01 C00B 32.3(3) . . ?
N005 Ga01 Cl02 121.6(2) . . ?
N005 Ga01 N003 111.8(3) . . ?
N005 Ga01 N004 65.0(3) . . ?
N005 Ga01 C007 123.2(3) . . ?
N005 Ga01 C00B 32.8(3) . . ?
N006 Ga01 Cl02 118.9(2) . . ?
N006 Ga01 N003 66.1(3) . . ?
N006 Ga01 N004 112.8(3) . . ?
N006 Ga01 N005 119.5(3) . . ?
N006 Ga01 C007 32.8(3) . . ?
N006 Ga01 C00B 123.1(3) . . ?
C00B Ga01 C007 146.1(2) . . ?
C007 N003 Ga01 89.2(5) . . ?
C007 N003 C009 126.1(7) . . ?
C009 N003 Ga01 141.4(6) . . ?
C00B N004 Ga01 89.3(5) . . ?
C00B N004 C00C 128.0(7) . . ?
C00C N004 Ga01 139.6(5) . . ?
C00B N005 Ga01 93.7(5) . . ?
C00B N005 C00H 127.1(6) . . ?
C00H N005 Ga01 138.1(5) . . ?
C007 N006 Ga01 94.2(5) . . ?
C007 N006 C00M 126.9(7) . . ?
C00M N006 Ga01 138.7(5) . . ?
N003 C007 Ga01 57.3(4) . . ?
N003 C007 C00F 125.1(7) . . ?
N006 C007 Ga01 53.1(4) . . ?
N006 C007 N003 110.1(6) . . ?
N006 C007 C00F 124.8(7) . . ?
C00F C007 Ga01 173.6(6) . . ?
H00A C008 H00B 109.5 . . ?
H00A C008 H00C 109.5 . . ?
H00B C008 H00C 109.5 . . ?
C00C C008 H00A 109.5 . . ?
C00C C008 H00B 109.5 . . ?
C00C C008 H00C 109.5 . . ?
N003 C009 C00A 104.5(6) . . ?
N003 C009 C00O 112.8(7) . . ?
N003 C009 C00P 113.7(7) . . ?
C00O C009 C00A 106.1(8) . . ?
C00O C009 C00P 111.4(8) . . ?
C00P C009 C00A 107.6(8) . . ?
C009 C00A H00D 109.5 . . ?
C009 C00A H00E 109.5 . . ?
C009 C00A H00F 109.5 . . ?
H00D C00A H00E 109.5 . . ?
H00D C00A H00F 109.5 . . ?
H00E C00A H00F 109.5 . . ?
N004 C00B Ga01 58.4(4) . . ?
N004 C00B N005 111.8(6) . . ?
N004 C00B C00K 124.3(7) . . ?
N005 C00B Ga01 53.6(4) . . ?
N005 C00B C00K 123.8(7) . . ?
C00K C00B Ga01 172.4(6) . . ?
N004 C00C C008 105.6(6) . . ?
N004 C00C C00D 112.3(7) . . ?
N004 C00C C00E 112.3(7) . . ?
C00D C00C C008 107.4(9) . . ?
C00E C00C C008 108.2(8) . . ?
C00E C00C C00D 110.7(8) . . ?
C00C C00D H00G 109.5 . . ?
C00C C00D H00H 109.5 . . ?
C00C C00D H00I 109.5 . . ?
H00G C00D H00H 109.5 . . ?
H00G C00D H00I 109.5 . . ?
H00H C00D H00I 109.5 . . ?
C00C C00E H00J 109.5 . . ?
C00C C00E H00K 109.5 . . ?
C00C C00E H00L 109.5 . . ?
H00J C00E H00K 109.5 . . ?
H00J C00E H00L 109.5 . . ?
H00K C00E H00L 109.5 . . ?
C007 C00F H00M 109.5 . . ?
C007 C00F H00N 109.5 . . ?
C007 C00F H00O 109.5 . . ?
H00M C00F H00N 109.5 . . ?
H00M C00F H00O 109.5 . . ?
H00N C00F H00O 109.5 . . ?
H00P C00G H00Q 109.5 . . ?
H00P C00G H00R 109.5 . . ?
H00Q C00G H00R 109.5 . . ?
C00M C00G H00P 109.5 . . ?
C00M C00G H00Q 109.5 . . ?
C00M C00G H00R 109.5 . . ?
N005 C00H C00I 113.0(7) . . ?
N005 C00H C00J 111.5(7) . . ?
N005 C00H C00Q 107.3(7) . . ?
C00I C00H C00Q 105.4(8) . . ?
C00J C00H C00I 111.8(8) . . ?
C00J C00H C00Q 107.4(8) . . ?
C00H C00I H00S 109.5 . . ?
C00H C00I H00T 109.5 . . ?
C00H C00I H00U 109.5 . . ?
H00S C00I H00T 109.5 . . ?
H00S C00I H00U 109.5 . . ?
H00T C00I H00U 109.5 . . ?
C00H C00J H00V 109.5 . . ?
C00H C00J H00W 109.5 . . ?
C00H C00J H00X 109.5 . . ?
H00V C00J H00W 109.5 . . ?
H00V C00J H00X 109.5 . . ?
H00W C00J H00X 109.5 . . ?
C00B C00K H00Y 109.5 . . ?
C00B C00K H 109.5 . . ?
C00B C00K HA 109.5 . . ?
H00Y C00K H 109.5 . . ?
H00Y C00K HA 109.5 . . ?
H C00K HA 109.5 . . ?
H00Z C00L HB 109.5 . . ?
H00Z C00L HC 109.5 . . ?
HB C00L HC 109.5 . . ?
C00M C00L H00Z 109.5 . . ?
C00M C00L HB 109.5 . . ?
C00M C00L HC 109.5 . . ?
N006 C00M C00G 106.9(7) . . ?
N006 C00M C00L 110.0(7) . . ?
N006 C00M C00N 115.5(7) . . ?
C00L C00M C00G 107.9(8) . . ?
C00L C00M C00N 110.0(8) . . ?
C00N C00M C00G 106.1(7) . . ?
C00M C00N H00 109.5 . . ?
C00M C00N HD 109.5 . . ?
C00M C00N HE 109.5 . . ?
H00 C00N HD 109.5 . . ?
H00 C00N HE 109.5 . . ?
HD C00N HE 109.5 . . ?
C009 C00O H1 109.5 . . ?
C009 C00O HF 109.5 . . ?
C009 C00O HG 109.5 . . ?
H1 C00O HF 109.5 . . ?
H1 C00O HG 109.5 . . ?
HF C00O HG 109.5 . . ?
C009 C00P H2 109.5 . . ?
C009 C00P HH 109.5 . . ?
C009 C00P HI 109.5 . . ?
H2 C00P HH 109.5 . . ?
H2 C00P HI 109.5 . . ?
HH C00P HI 109.5 . . ?
C00H C00Q H3 109.5 . . ?
C00H C00Q HJ 109.5 . . ?
C00H C00Q HK 109.5 . . ?
H3 C00Q HJ 109.5 . . ?
H3 C00Q HK 109.5 . . ?
HJ C00Q HK 109.5 . . ?

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
Ga01 N003 C007 N006 -5.7(6) . . . . ?
Ga01 N003 C007 C00F 172.8(7) . . . . ?
Ga01 N003 C009 C00A 25.9(11) . . . . ?
Ga01 N003 C009 C00O -89.0(11) . . . . ?
Ga01 N003 C009 C00P 142.9(8) . . . . ?
Ga01 N004 C00B N005 -4.7(6) . . . . ?
Ga01 N004 C00B C00K 171.6(7) . . . . ?
Ga01 N004 C00C C008 28.7(11) . . . . ?
Ga01 N004 C00C C00D 145.5(8) . . . . ?
Ga01 N004 C00C C00E -89.0(10) . . . . ?
Ga01 N005 C00B N004 5.0(7) . . . . ?
Ga01 N005 C00B C00K -171.3(7) . . . . ?
Ga01 N005 C00H C00I -122.5(8) . . . . ?
Ga01 N005 C00H C00J 110.5(9) . . . . ?
Ga01 N005 C00H C00Q -6.8(11) . . . . ?
Ga01 N006 C007 N003 6.0(6) . . . . ?
Ga01 N006 C007 C00F -172.5(7) . . . . ?
Ga01 N006 C00M C00G -15.6(11) . . . . ?
Ga01 N006 C00M C00L 101.3(9) . . . . ?
Ga01 N006 C00M C00N -133.4(8) . . . . ?
C007 N003 C009 C00A 178.4(7) . . . . ?
C007 N003 C009 C00O 63.5(11) . . . . ?
C007 N003 C009 C00P -64.6(11) . . . . ?
C007 N006 C00M C00G 157.0(8) . . . . ?
C007 N006 C00M C00L -86.1(10) . . . . ?
C007 N006 C00M C00N 39.2(12) . . . . ?
C009 N003 C007 Ga01 -163.2(8) . . . . ?
C009 N003 C007 N006 -169.0(7) . . . . ?
C009 N003 C007 C00F 9.6(12) . . . . ?
C00B N004 C00C C008 -177.8(8) . . . . ?
C00B N004 C00C C00D -61.0(12) . . . . ?
C00B N004 C00C C00E 64.5(10) . . . . ?
C00B N005 C00H C00I 42.4(12) . . . . ?
C00B N005 C00H C00J -84.6(10) . . . . ?
C00B N005 C00H C00Q 158.1(8) . . . . ?
C00C N004 C00B Ga01 -163.2(8) . . . . ?
C00C N004 C00B N005 -167.9(7) . . . . ?
C00C N004 C00B C00K 8.4(12) . . . . ?
C00H N005 C00B Ga01 -169.9(9) . . . . ?
C00H N005 C00B N004 -164.9(7) . . . . ?
C00H N005 C00B C00K 18.7(12) . . . . ?
C00M N006 C007 Ga01 -175.1(9) . . . . ?
C00M N006 C007 N003 -169.1(7) . . . . ?
C00M N006 C007 C00F 12.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(3)
2 0.03(3)
####################################################################### 
# 
# 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_L22GaCl
_database_code_depnum_ccdc_archive 'CCDC 2444180'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H34 Cl Ga N4'
_chemical_formula_sum            'C16 H34 Cl Ga N4'
_chemical_formula_weight         387.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   11.5212(7)
_cell_length_b                   12.8021(8)
_cell_length_c                   14.1052(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.129(2)
_cell_angle_gamma                90
_cell_volume                     1977.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      36.300
_cell_measurement_theta_min      2.447
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.8452.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30070
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.342
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4514
_reflns_number_total             5114
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.028
_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)+(0.0293P)²+0.5459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C008(H008)
2.b Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C009(H00D,H00E,H00F), C00A(H00G,H00H,H00I), C00B(H00J,
 H00K,H00L), C00C(H00M,H00N,H00O)
;
_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
Ga01 Ga 0.500000 0.25938(2) 0.250000 0.01490(3) Uani 1 2 d S T P . .
Cl02 Cl 0.500000 0.08701(2) 0.250000 0.02427(6) Uani 1 2 d S T P . .
N003 N 0.64902(6) 0.33538(5) 0.32143(5) 0.01739(11) Uani 1 1 d . . . . .
N004 N 0.52590(6) 0.28430(5) 0.40457(5) 0.01716(11) Uani 1 1 d . . . . .
C005 C 0.62731(7) 0.33538(6) 0.40968(5) 0.01627(12) Uani 1 1 d . . . . .
C006 C 0.71019(8) 0.38734(7) 0.50152(6) 0.02175(14) Uani 1 1 d . . . . .
H00A H 0.795485 0.374037 0.505943 0.033 Uiso 1 1 calc R U . . .
H00B H 0.694115 0.359066 0.560777 0.033 Uiso 1 1 calc R U . . .
H00C H 0.694973 0.462777 0.497658 0.033 Uiso 1 1 calc R U . . .
C007 C 0.73766(7) 0.40314(6) 0.29671(6) 0.01872(13) Uani 1 1 d . . . . .
H007 H 0.799083 0.426478 0.360323 0.022 Uiso 1 1 calc R U . . .
C008 C 0.49727(8) 0.25012(6) 0.49413(6) 0.02116(14) Uani 1 1 d . . . . .
H008 H 0.576166 0.234916 0.547124 0.025 Uiso 1 1 calc R U . . .
C009 C 0.80399(9) 0.34152(8) 0.23682(7) 0.02647(17) Uani 1 1 d . . . . .
H00D H 0.846668 0.282216 0.276528 0.040 Uiso 1 1 calc R U . . .
H00E H 0.863305 0.386932 0.220153 0.040 Uiso 1 1 calc R U . . .
H00F H 0.744650 0.315766 0.175275 0.040 Uiso 1 1 calc R U . . .
C00A C 0.67459(10) 0.49974(8) 0.24025(8) 0.02941(18) Uani 1 1 d . . . . .
H00G H 0.613212 0.478234 0.178006 0.044 Uiso 1 1 calc R U . . .
H00H H 0.735331 0.544639 0.224966 0.044 Uiso 1 1 calc R U . . .
H00I H 0.634768 0.538352 0.281542 0.044 Uiso 1 1 calc R U . . .
C00B C 0.43015(10) 0.33383(8) 0.53436(7) 0.02880(18) Uani 1 1 d . . . . .
H00J H 0.478506 0.398248 0.547113 0.043 Uiso 1 1 calc R U . . .
H00K H 0.418566 0.309307 0.596619 0.043 Uiso 1 1 calc R U . . .
H00L H 0.350394 0.347555 0.485128 0.043 Uiso 1 1 calc R U . . .
C00C C 0.42339(10) 0.14900(8) 0.47226(8) 0.03012(19) Uani 1 1 d . . . . .
H00M H 0.346204 0.161387 0.419323 0.045 Uiso 1 1 calc R U . . .
H00N H 0.406410 0.125570 0.532765 0.045 Uiso 1 1 calc R U . . .
H00O H 0.470158 0.095150 0.450674 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga01 Cl02 2.2067(3) . ?
Ga01 N003 1.9578(7) 2_655 ?
Ga01 N003 1.9578(7) . ?
Ga01 N004 2.1306(6) . ?
Ga01 N004 2.1306(6) 2_655 ?
Ga01 C005 2.4729(8) . ?
Ga01 C005 2.4729(8) 2_655 ?
N003 C005 1.3440(10) . ?
N003 C007 1.4623(10) . ?
N004 C005 1.3211(10) . ?
N004 C008 1.4682(10) . ?
C005 C006 1.5041(11) . ?
C006 H00A 0.9800 . ?
C006 H00B 0.9800 . ?
C006 H00C 0.9800 . ?
C007 H007 1.0000 . ?
C007 C009 1.5237(12) . ?
C007 C00A 1.5269(12) . ?
C008 H008 1.0000 . ?
C008 C00B 1.5302(12) . ?
C008 C00C 1.5271(14) . ?
C009 H00D 0.9800 . ?
C009 H00E 0.9800 . ?
C009 H00F 0.9800 . ?
C00A H00G 0.9800 . ?
C00A H00H 0.9800 . ?
C00A H00I 0.9800 . ?
C00B H00J 0.9800 . ?
C00B H00K 0.9800 . ?
C00B H00L 0.9800 . ?
C00C H00M 0.9800 . ?
C00C H00N 0.9800 . ?
C00C H00O 0.9800 . ?

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 C005 113.169(17) . . ?
Cl02 Ga01 C005 113.169(17) . 2_655 ?
N003 Ga01 Cl02 119.80(2) 2_655 . ?
N003 Ga01 Cl02 119.80(2) . . ?
N003 Ga01 N003 120.40(4) 2_655 . ?
N003 Ga01 N004 105.86(3) . 2_655 ?
N003 Ga01 N004 65.03(3) . . ?
N003 Ga01 N004 105.86(3) 2_655 . ?
N003 Ga01 N004 65.03(3) 2_655 2_655 ?
N003 Ga01 C005 32.77(3) . . ?
N003 Ga01 C005 116.73(3) 2_655 . ?
N003 Ga01 C005 32.77(3) 2_655 2_655 ?
N003 Ga01 C005 116.73(3) . 2_655 ?
N004 Ga01 Cl02 98.612(19) . . ?
N004 Ga01 Cl02 98.613(19) 2_655 . ?
N004 Ga01 N004 162.77(4) . 2_655 ?
N004 Ga01 C005 136.69(3) . 2_655 ?
N004 Ga01 C005 136.69(3) 2_655 . ?
N004 Ga01 C005 32.27(3) 2_655 2_655 ?
N004 Ga01 C005 32.28(3) . . ?
C005 Ga01 C005 133.66(3) . 2_655 ?
C005 N003 Ga01 95.19(5) . . ?
C005 N003 C007 124.46(7) . . ?
C007 N003 Ga01 137.54(5) . . ?
C005 N004 Ga01 88.28(4) . . ?
C005 N004 C008 122.15(7) . . ?
C008 N004 Ga01 146.98(6) . . ?
N003 C005 Ga01 52.04(4) . . ?
N003 C005 C006 123.12(7) . . ?
N004 C005 Ga01 59.45(4) . . ?
N004 C005 N003 111.45(7) . . ?
N004 C005 C006 125.42(7) . . ?
C006 C005 Ga01 174.91(6) . . ?
C005 C006 H00A 109.5 . . ?
C005 C006 H00B 109.5 . . ?
C005 C006 H00C 109.5 . . ?
H00A C006 H00B 109.5 . . ?
H00A C006 H00C 109.5 . . ?
H00B C006 H00C 109.5 . . ?
N003 C007 H007 108.4 . . ?
N003 C007 C009 109.44(7) . . ?
N003 C007 C00A 110.52(7) . . ?
C009 C007 H007 108.4 . . ?
C009 C007 C00A 111.69(7) . . ?
C00A C007 H007 108.4 . . ?
N004 C008 H008 107.8 . . ?
N004 C008 C00B 112.65(7) . . ?
N004 C008 C00C 109.83(7) . . ?
C00B C008 H008 107.8 . . ?
C00C C008 H008 107.8 . . ?
C00C C008 C00B 110.75(8) . . ?
C007 C009 H00D 109.5 . . ?
C007 C009 H00E 109.5 . . ?
C007 C009 H00F 109.5 . . ?
H00D C009 H00E 109.5 . . ?
H00D C009 H00F 109.5 . . ?
H00E C009 H00F 109.5 . . ?
C007 C00A H00G 109.5 . . ?
C007 C00A H00H 109.5 . . ?
C007 C00A H00I 109.5 . . ?
H00G C00A H00H 109.5 . . ?
H00G C00A H00I 109.5 . . ?
H00H C00A H00I 109.5 . . ?
C008 C00B H00J 109.5 . . ?
C008 C00B H00K 109.5 . . ?
C008 C00B H00L 109.5 . . ?
H00J C00B H00K 109.5 . . ?
H00J C00B H00L 109.5 . . ?
H00K C00B H00L 109.5 . . ?
C008 C00C H00M 109.5 . . ?
C008 C00C H00N 109.5 . . ?
C008 C00C H00O 109.5 . . ?
H00M C00C H00N 109.5 . . ?
H00M C00C H00O 109.5 . . ?
H00N C00C H00O 109.5 . . ?

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
Ga01 N003 C005 N004 2.20(7) . . . . ?
Ga01 N003 C005 C006 -178.06(6) . . . . ?
Ga01 N003 C007 C009 -64.17(10) . . . . ?
Ga01 N003 C007 C00A 59.24(10) . . . . ?
Ga01 N004 C005 N003 -2.01(6) . . . . ?
Ga01 N004 C005 C006 178.25(7) . . . . ?
Ga01 N004 C008 C00B -117.91(10) . . . . ?
Ga01 N004 C008 C00C 6.06(13) . . . . ?
C005 N003 C007 C009 139.96(8) . . . . ?
C005 N003 C007 C00A -96.63(9) . . . . ?
C005 N004 C008 C00B 87.69(10) . . . . ?
C005 N004 C008 C00C -148.35(8) . . . . ?
C007 N003 C005 Ga01 163.91(9) . . . . ?
C007 N003 C005 N004 166.11(7) . . . . ?
C007 N003 C005 C006 -14.15(12) . . . . ?
C008 N004 C005 Ga01 166.38(8) . . . . ?
C008 N004 C005 N003 164.36(7) . . . . ?
C008 N004 C005 C006 -15.37(12) . . . . ?

_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_L5GaMe2
_database_code_depnum_ccdc_archive 'CCDC 2444184'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2020-10-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H33 Ga N2'
_chemical_formula_sum            'C15 H33 Ga N2'
_chemical_formula_weight         311.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   9.3337(3)
_cell_length_b                   9.3337(3)
_cell_length_c                   34.8997(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2633.1(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1847
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      21.505
_cell_measurement_theta_min      2.519
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8534.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            17865
_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         26.369
_diffrn_reflns_theta_min         1.751
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2956
_reflns_number_total             3590
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 972 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.096
_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)+3.9403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C7A \\sim C6-C9
 with sigma of 0.02
 C6-C8A \\sim C6-C7
 with sigma of 0.02
 C10-C13A \\sim C10-C13
 with sigma of 0.02
 C6-C9A \\sim C6-C8
 with sigma of 0.02
 C10-C11A \\sim C10-C11
 with sigma of 0.02
 C10-C12A \\sim C10-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C7A \\sim C8A \\sim C9A \\sim C7 \\sim C8 \\sim C9: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
C10 \\sim C11A \\sim C12A \\sim C13A \\sim C11 \\sim C12 \\sim C13: within 2A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
4. Others
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=FVAR(1)
 Sof(C11)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12)=Sof(H12D)=Sof(H12E)=Sof(H12F)=
 Sof(C13)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(2)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
5.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11D,H11E,H11F),
 C12(H12D,H12E,H12F), C13(H13D,H13E,H13F)
;
_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
C1 C 0.3979(9) 0.6879(8) 0.70779(18) 0.0314(16) Uani 1 1 d . . . . .
C2 C 0.4668(12) 0.7134(12) 0.66744(19) 0.058(3) Uani 1 1 d . . . . .
H2A H 0.578843 0.809618 0.666982 0.087 Uiso 1 1 calc R U . . .
H2B H 0.395726 0.732367 0.649974 0.087 Uiso 1 1 calc R U . . .
H2C H 0.470503 0.614859 0.659280 0.087 Uiso 1 1 calc R U . . .
C3 C 0.4074(14) 0.8444(13) 0.7231(2) 0.070(3) Uani 1 1 d . . . . .
H3A H 0.358051 0.823267 0.748774 0.105 Uiso 1 1 calc R U . . .
H3B H 0.346937 0.878756 0.706001 0.105 Uiso 1 1 calc R U . . .
H3C H 0.523460 0.932412 0.724588 0.105 Uiso 1 1 calc R U . . .
C4 C 0.2148(10) 0.5610(12) 0.7053(3) 0.077(3) Uani 1 1 d . . . . .
H4A H 0.200813 0.457902 0.694430 0.115 Uiso 1 1 calc R U . . .
H4B H 0.159398 0.603540 0.688818 0.115 Uiso 1 1 calc R U . . .
H4C H 0.165958 0.539566 0.730971 0.115 Uiso 1 1 calc R U . . .
C5 C 0.6071(8) 0.6404(8) 0.75013(16) 0.0228(14) Uani 1 1 d . . . . .
C6 C 0.7765(9) 0.7957(9) 0.74461(19) 0.0394(16) Uani 1 1 d D U . . .
C10 C 0.6614(9) 0.4456(9) 0.79590(18) 0.0353(16) Uani 1 1 d D U . . .
C14 C 0.2979(9) 0.2084(9) 0.7167(2) 0.045(2) Uani 1 1 d . . . . .
H14A H 0.394659 0.246605 0.699971 0.068 Uiso 1 1 calc R U . . .
H14B H 0.201148 0.185780 0.701223 0.068 Uiso 1 1 calc R U . . .
H14C H 0.276988 0.107000 0.729859 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1733(10) 0.3433(9) 0.7944(2) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.178717 0.274629 0.814933 0.067 Uiso 1 1 calc R U . . .
H15B H 0.062731 0.286805 0.782857 0.067 Uiso 1 1 calc R U . . .
H15C H 0.195542 0.449777 0.804982 0.067 Uiso 1 1 calc R U . . .
Ga1 Ga 0.34007(9) 0.38116(8) 0.75490(2) 0.02312(18) Uani 1 1 d . . . . .
N1 N 0.4640(7) 0.6089(6) 0.73401(14) 0.0318(13) Uani 1 1 d . . . . .
N2 N 0.5752(6) 0.5069(7) 0.77070(14) 0.0291(12) Uani 1 1 d . . . . .
C7A C 0.8639(15) 0.7756(16) 0.7130(3) 0.043(3) Uani 0.565(8) 1 d D U P A 1
H7AA H 0.852120 0.665348 0.714103 0.065 Uiso 0.565(8) 1 calc R U P A 1
H7AB H 0.981278 0.859866 0.714507 0.065 Uiso 0.565(8) 1 calc R U P A 1
H7AC H 0.817671 0.788024 0.688822 0.065 Uiso 0.565(8) 1 calc R U P A 1
C8A C 0.8832(17) 0.8504(18) 0.7836(3) 0.045(3) Uani 0.565(8) 1 d D U P A 1
H8AA H 0.813443 0.847836 0.804857 0.067 Uiso 0.565(8) 1 calc R U P A 1
H8AB H 0.977366 0.962723 0.780697 0.067 Uiso 0.565(8) 1 calc R U P A 1
H8AC H 0.923877 0.773797 0.788936 0.067 Uiso 0.565(8) 1 calc R U P A 1
C9A C 0.7626(19) 0.9536(18) 0.7395(4) 0.048(3) Uani 0.565(8) 1 d D U P A 1
H9AA H 0.730929 0.959601 0.713038 0.073 Uiso 0.565(8) 1 calc R U P A 1
H9AB H 0.869623 1.051634 0.745194 0.073 Uiso 0.565(8) 1 calc R U P A 1
H9AC H 0.678549 0.949173 0.757058 0.073 Uiso 0.565(8) 1 calc R U P A 1
C11A C 0.764(2) 0.563(2) 0.8287(4) 0.041(4) Uani 0.481(11) 1 d D U P B 1
H11A H 0.861317 0.659737 0.818067 0.061 Uiso 0.481(11) 1 calc R U P B 1
H11B H 0.800086 0.504508 0.846189 0.061 Uiso 0.481(11) 1 calc R U P B 1
H11C H 0.696291 0.598058 0.842780 0.061 Uiso 0.481(11) 1 calc R U P B 1
C12A C 0.737(2) 0.359(2) 0.7752(5) 0.044(3) Uani 0.481(11) 1 d D U P B 1
H12A H 0.666595 0.296970 0.753534 0.066 Uiso 0.481(11) 1 calc R U P B 1
H12B H 0.747963 0.283367 0.792735 0.066 Uiso 0.481(11) 1 calc R U P B 1
H12C H 0.846928 0.441479 0.765657 0.066 Uiso 0.481(11) 1 calc R U P B 1
C13A C 0.5169(18) 0.305(2) 0.8196(5) 0.040(3) Uani 0.481(11) 1 d D U P B 1
H13A H 0.458601 0.351089 0.833774 0.060 Uiso 0.481(11) 1 calc R U P B 1
H13B H 0.562186 0.257496 0.837683 0.060 Uiso 0.481(11) 1 calc R U P B 1
H13C H 0.439598 0.218450 0.802170 0.060 Uiso 0.481(11) 1 calc R U P B 1
C7 C 0.9150(19) 0.736(2) 0.7400(5) 0.048(4) Uani 0.435(8) 1 d D U P A 2
H7A H 0.909172 0.669222 0.762325 0.072 Uiso 0.435(8) 1 calc R U P A 2
H7B H 1.025846 0.833231 0.738372 0.072 Uiso 0.435(8) 1 calc R U P A 2
H7C H 0.891975 0.669382 0.716703 0.072 Uiso 0.435(8) 1 calc R U P A 2
C8 C 0.823(2) 0.915(2) 0.7744(5) 0.051(4) Uani 0.435(8) 1 d D U P A 2
H8A H 0.734226 0.941287 0.778390 0.077 Uiso 0.435(8) 1 calc R U P A 2
H8B H 0.924769 1.016427 0.767162 0.077 Uiso 0.435(8) 1 calc R U P A 2
H8C H 0.841355 0.871052 0.798158 0.077 Uiso 0.435(8) 1 calc R U P A 2
C9 C 0.801(2) 0.869(2) 0.7036(4) 0.043(3) Uani 0.435(8) 1 d D U P A 2
H9A H 0.760817 0.778769 0.684761 0.065 Uiso 0.435(8) 1 calc R U P A 2
H9B H 0.919327 0.945545 0.699148 0.065 Uiso 0.435(8) 1 calc R U P A 2
H9C H 0.739775 0.927714 0.700888 0.065 Uiso 0.435(8) 1 calc R U P A 2
C11 C 0.685(2) 0.509(2) 0.8358(3) 0.041(3) Uani 0.519(11) 1 d D U P B 2
H11D H 0.774011 0.625067 0.836305 0.062 Uiso 0.519(11) 1 calc R U P B 2
H11E H 0.713831 0.443126 0.852402 0.062 Uiso 0.519(11) 1 calc R U P B 2
H11F H 0.582038 0.502041 0.844873 0.062 Uiso 0.519(11) 1 calc R U P B 2
C12 C 0.8163(17) 0.461(2) 0.7777(4) 0.038(3) Uani 0.519(11) 1 d D U P B 2
H12D H 0.789662 0.410636 0.752148 0.057 Uiso 0.519(11) 1 calc R U P B 2
H12E H 0.858463 0.403641 0.793696 0.057 Uiso 0.519(11) 1 calc R U P B 2
H12F H 0.900746 0.577925 0.775549 0.057 Uiso 0.519(11) 1 calc R U P B 2
C13 C 0.5394(19) 0.2553(17) 0.7961(5) 0.047(3) Uani 0.519(11) 1 d D U P B 2
H13D H 0.436442 0.231726 0.808859 0.070 Uiso 0.519(11) 1 calc R U P B 2
H13E H 0.589686 0.199843 0.809777 0.070 Uiso 0.519(11) 1 calc R U P B 2
H13F H 0.515351 0.214658 0.769614 0.070 Uiso 0.519(11) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.517(9) . ?
C1 C3 1.516(11) . ?
C1 C4 1.519(11) . ?
C1 N1 1.489(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.532(10) . ?
C5 Ga1 2.462(6) . ?
C5 N1 1.339(8) . ?
C5 N2 1.336(8) . ?
C6 C7A 1.439(13) . ?
C6 C8A 1.611(13) . ?
C6 C9A 1.553(14) . ?
C6 C7 1.653(17) . ?
C6 C8 1.427(16) . ?
C6 C9 1.553(14) . ?
C10 N2 1.487(8) . ?
C10 C11A 1.542(15) . ?
C10 C12A 1.497(15) . ?
C10 C13A 1.567(15) . ?
C10 C11 1.486(14) . ?
C10 C12 1.519(14) . ?
C10 C13 1.558(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 Ga1 1.975(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 Ga1 1.974(7) . ?
Ga1 N1 1.982(5) . ?
Ga1 N2 1.980(5) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?

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
C2 C1 C4 107.0(7) . . ?
C3 C1 C2 111.2(6) . . ?
C3 C1 C4 105.8(7) . . ?
N1 C1 C2 113.6(6) . . ?
N1 C1 C3 114.9(6) . . ?
N1 C1 C4 103.4(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Ga1 175.6(5) . . ?
N1 C5 C6 126.8(6) . . ?
N1 C5 Ga1 53.5(3) . . ?
N2 C5 C6 126.4(6) . . ?
N2 C5 Ga1 53.4(3) . . ?
N2 C5 N1 106.8(5) . . ?
C5 C6 C8A 112.1(7) . . ?
C5 C6 C9A 112.1(8) . . ?
C5 C6 C7 107.7(8) . . ?
C5 C6 C9 112.9(8) . . ?
C7A C6 C5 110.9(7) . . ?
C7A C6 C8A 112.8(9) . . ?
C7A C6 C9A 110.9(9) . . ?
C9A C6 C8A 97.4(9) . . ?
C8 C6 C5 114.5(10) . . ?
C8 C6 C7 110.7(12) . . ?
C8 C6 C9 114.1(12) . . ?
C9 C6 C7 95.1(10) . . ?
N2 C10 C11A 115.5(9) . . ?
N2 C10 C12A 114.4(8) . . ?
N2 C10 C13A 103.3(7) . . ?
N2 C10 C12 113.0(7) . . ?
N2 C10 C13 102.3(7) . . ?
C11A C10 C13A 99.8(9) . . ?
C12A C10 C11A 116.5(11) . . ?
C12A C10 C13A 104.2(11) . . ?
C11 C10 N2 113.5(8) . . ?
C11 C10 C12 114.3(10) . . ?
C11 C10 C13 109.3(10) . . ?
C12 C10 C13 103.1(10) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Ga1 C14 H14A 109.5 . . ?
Ga1 C14 H14B 109.5 . . ?
Ga1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Ga1 C15 H15A 109.5 . . ?
Ga1 C15 H15B 109.5 . . ?
Ga1 C15 H15C 109.5 . . ?
C14 Ga1 C5 116.6(3) . . ?
C14 Ga1 N1 113.5(3) . . ?
C14 Ga1 N2 112.4(3) . . ?
C15 Ga1 C5 122.9(3) . . ?
C15 Ga1 C14 120.5(3) . . ?
C15 Ga1 N1 115.7(3) . . ?
C15 Ga1 N2 116.9(3) . . ?
N1 Ga1 C5 32.9(2) . . ?
N2 Ga1 C5 32.8(2) . . ?
N2 Ga1 N1 65.6(2) . . ?
C1 N1 Ga1 126.4(4) . . ?
C5 N1 C1 139.8(6) . . ?
C5 N1 Ga1 93.7(4) . . ?
C5 N2 C10 140.0(6) . . ?
C5 N2 Ga1 93.9(4) . . ?
C10 N2 Ga1 126.1(4) . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C8A H8AA 109.5 . . ?
C6 C8A H8AB 109.5 . . ?
C6 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C9A H9AA 109.5 . . ?
C6 C9A H9AB 109.5 . . ?
C6 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C10 C11A H11A 109.5 . . ?
C10 C11A H11B 109.5 . . ?
C10 C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C13A H13A 109.5 . . ?
C10 C13A H13B 109.5 . . ?
C10 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12D 109.5 . . ?
C10 C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C10 C13 H13D 109.5 . . ?
C10 C13 H13E 109.5 . . ?
C10 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?

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
C2 C1 N1 C5 65.2(11) . . . . ?
C2 C1 N1 Ga1 -109.5(7) . . . . ?
C3 C1 N1 C5 -64.4(11) . . . . ?
C3 C1 N1 Ga1 120.9(7) . . . . ?
C4 C1 N1 C5 -179.2(8) . . . . ?
C4 C1 N1 Ga1 6.1(8) . . . . ?
C6 C5 N1 C1 -1.2(12) . . . . ?
C6 C5 N1 Ga1 174.6(6) . . . . ?
C6 C5 N2 C10 2.8(12) . . . . ?
C6 C5 N2 Ga1 -174.6(6) . . . . ?
Ga1 C5 N1 C1 -175.7(9) . . . . ?
Ga1 C5 N2 C10 177.4(9) . . . . ?
N1 C5 C6 C7A -90.2(10) . . . . ?
N1 C5 C6 C8A 142.7(8) . . . . ?
N1 C5 C6 C9A 34.4(10) . . . . ?
N1 C5 C6 C7 -137.9(9) . . . . ?
N1 C5 C6 C8 98.5(12) . . . . ?
N1 C5 C6 C9 -34.3(12) . . . . ?
N1 C5 N2 C10 -179.8(7) . . . . ?
N1 C5 N2 Ga1 2.8(5) . . . . ?
N2 C5 C6 C7A 86.6(10) . . . . ?
N2 C5 C6 C8A -40.5(11) . . . . ?
N2 C5 C6 C9A -148.8(8) . . . . ?
N2 C5 C6 C7 39.0(10) . . . . ?
N2 C5 C6 C8 -84.6(13) . . . . ?
N2 C5 C6 C9 142.6(10) . . . . ?
N2 C5 N1 C1 -178.5(7) . . . . ?
N2 C5 N1 Ga1 -2.8(5) . . . . ?
C11A C10 N2 C5 51.5(13) . . . . ?
C11A C10 N2 Ga1 -131.7(9) . . . . ?
C12A C10 N2 C5 -88.0(13) . . . . ?
C12A C10 N2 Ga1 88.8(10) . . . . ?
C13A C10 N2 C5 159.4(10) . . . . ?
C13A C10 N2 Ga1 -23.8(10) . . . . ?
C11 C10 N2 C5 80.7(12) . . . . ?
C11 C10 N2 Ga1 -102.5(10) . . . . ?
C12 C10 N2 C5 -51.5(13) . . . . ?
C12 C10 N2 Ga1 125.3(8) . . . . ?
C13 C10 N2 C5 -161.7(10) . . . . ?
C13 C10 N2 Ga1 15.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
