# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_gatbu8q2_auto
_database_code_depnum_ccdc_archive 'CCDC 2235059'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Mono-t-butylgallium 8-hydroxyquinolinolate'
_chemical_formula_moiety         'C22 H21 Ga N2 O2'
_chemical_formula_sum            'C22 H21 Ga N2 O2'
_chemical_formula_weight         415.13
_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'
O O 0.0106 0.0060 '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                   17.5207(9)
_cell_length_b                   7.0485(3)
_cell_length_c                   16.1179(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.630(6)
_cell_angle_gamma                90
_cell_volume                     1862.84(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.8620
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6708
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.593
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1682
_reflns_number_total             1828
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.081
_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)+(0.0386P)²+1.0929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0685
_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. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
4.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.28382(4) 0.750000 0.01696(11) Uani 1 2 d S T P A .
O1 O 0.40907(8) 0.17926(19) 0.77629(9) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.42832(10) 0.1873(2) 0.62158(11) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.44367(13) 0.1852(3) 0.54691(14) 0.0237(4) Uani 1 1 d . . . . .
H1 H 0.493616 0.236846 0.546497 0.028 Uiso 1 1 calc R U . . .
C2 C 0.38840(14) 0.1089(3) 0.46829(14) 0.0288(5) Uani 1 1 d . . . . .
H2 H 0.400836 0.108570 0.415484 0.035 Uiso 1 1 calc R U . . .
C3 C 0.31626(13) 0.0348(3) 0.46872(14) 0.0277(5) Uani 1 1 d . . . . .
H3 H 0.278156 -0.015662 0.415595 0.033 Uiso 1 1 calc R U . . .
C4 C 0.29803(12) 0.0327(3) 0.54701(13) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.22718(13) -0.0464(3) 0.55575(14) 0.0262(4) Uani 1 1 d . . . . .
H5 H 0.186138 -0.100462 0.505818 0.031 Uiso 1 1 calc R U . . .
C6 C 0.21802(12) -0.0444(3) 0.63688(14) 0.0266(5) Uani 1 1 d . . . . .
H6 H 0.170245 -0.098070 0.642280 0.032 Uiso 1 1 calc R U . . .
C7 C 0.27743(12) 0.0348(3) 0.71230(14) 0.0237(4) Uani 1 1 d . . . . .
H7 H 0.268793 0.034855 0.767274 0.028 Uiso 1 1 calc R U . . .
C8 C 0.34795(12) 0.1123(2) 0.70748(13) 0.0193(4) Uani 1 1 d . . . . .
C9 C 0.35728(11) 0.1126(2) 0.62316(13) 0.0176(4) Uani 1 1 d . . . . .
C10 C 0.500000 0.5648(4) 0.750000 0.0270(6) Uani 1 2 d S T P . .
C11 C 0.5965(3) 0.6154(6) 0.7867(5) 0.0553(17) Uani 0.5 1 d . . P A -1
H11A H 0.621600 0.566020 0.745530 0.083 Uiso 0.5 1 calc R U P A -1
H11B H 0.603598 0.753336 0.791672 0.083 Uiso 0.5 1 calc R U P A -1
H11C H 0.622687 0.557302 0.845156 0.083 Uiso 0.5 1 calc R U P A -1
C12 C 0.4685(6) 0.6527(9) 0.6612(5) 0.089(3) Uani 0.5 1 d . U P A 1
H12A H 0.452409 0.553206 0.615881 0.133 Uiso 0.5 1 calc R U P A 1
H12B H 0.421058 0.731673 0.656316 0.133 Uiso 0.5 1 calc R U P A 1
H12C H 0.511114 0.731671 0.652532 0.133 Uiso 0.5 1 calc R U P A 1
C13 C 0.4711(6) 0.6454(8) 0.8167(7) 0.081(3) Uani 0.5 1 d . U P A -1
H13A H 0.412503 0.621527 0.799983 0.122 Uiso 0.5 1 calc R U P A -1
H13B H 0.500240 0.586393 0.874272 0.122 Uiso 0.5 1 calc R U P A -1
H13C H 0.481151 0.782428 0.820787 0.122 Uiso 0.5 1 calc R U P A -1


_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 O1 1.9330(14) 2_656 ?
Ga1 O1 1.9330(14) . ?
Ga1 N1 2.1196(16) . ?
Ga1 N1 2.1196(16) 2_656 ?
Ga1 C10 1.981(3) . ?
O1 C8 1.328(2) . ?
N1 C1 1.323(3) . ?
N1 C9 1.360(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.403(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(3) . ?
C4 C5 1.412(3) . ?
C4 C9 1.415(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 C9 1.425(3) . ?
C10 C11 1.622(5) . ?
C10 C12 1.476(7) . ?
C10 C12 1.476(7) 2_656 ?
C10 C13 1.455(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
O1 Ga1 O1 135.18(8) 2_656 . ?
O1 Ga1 N1 80.86(6) . . ?
O1 Ga1 N1 85.07(6) 2_656 . ?
O1 Ga1 N1 85.07(6) . 2_656 ?
O1 Ga1 N1 80.86(6) 2_656 2_656 ?
O1 Ga1 C10 112.41(4) 2_656 . ?
O1 Ga1 C10 112.41(4) . . ?
N1 Ga1 N1 142.54(8) 2_656 . ?
C10 Ga1 N1 108.73(4) . . ?
C10 Ga1 N1 108.73(4) . 2_656 ?
C8 O1 Ga1 115.91(12) . . ?
C1 N1 Ga1 130.67(14) . . ?
C1 N1 C9 119.58(17) . . ?
C9 N1 Ga1 109.71(12) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.96(19) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.09(19) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.67(19) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 125.39(19) . . ?
C3 C4 C9 116.41(19) . . ?
C5 C4 C9 118.18(18) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.55(19) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.84(19) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.89(19) . . ?
C8 C7 H7 119.6 . . ?
O1 C8 C7 124.69(18) . . ?
O1 C8 C9 117.80(17) . . ?
C7 C8 C9 117.45(17) . . ?
N1 C9 C4 122.29(18) . . ?
N1 C9 C8 115.58(16) . . ?
C4 C9 C8 122.07(18) . . ?
C11 C10 Ga1 102.69(19) . . ?
C12 C10 Ga1 114.8(3) . . ?
C12 C10 Ga1 114.8(3) 2_656 . ?
C12 C10 C11 104.3(5) . . ?
C12 C10 C11 64.4(5) 2_656 . ?
C12 C10 C12 130.4(6) . 2_656 ?
C13 C10 Ga1 113.0(3) . . ?
C13 C10 C11 103.5(4) . . ?
C13 C10 C12 39.5(5) . 2_656 ?
C13 C10 C12 116.3(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 O1 C8 C7 -179.03(15) . . . . ?
Ga1 O1 C8 C9 3.9(2) . . . . ?
Ga1 N1 C1 C2 178.02(14) . . . . ?
Ga1 N1 C9 C4 -178.49(13) . . . . ?
Ga1 N1 C9 C8 -1.18(18) . . . . ?
O1 C8 C9 N1 -1.6(2) . . . . ?
O1 C8 C9 C4 175.70(16) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
C1 N1 C9 C4 -0.4(3) . . . . ?
C1 N1 C9 C8 176.87(16) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 -177.5(2) . . . . ?
C2 C3 C4 C9 0.8(3) . . . . ?
C3 C4 C5 C6 177.91(19) . . . . ?
C3 C4 C9 N1 -0.2(3) . . . . ?
C3 C4 C9 C8 -177.32(17) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C4 C9 N1 178.23(16) . . . . ?
C5 C4 C9 C8 1.1(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 O1 -175.74(18) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C7 C8 C9 N1 -178.91(16) . . . . ?
C7 C8 C9 C4 -1.6(3) . . . . ?
C9 N1 C1 C2 0.4(3) . . . . ?
C9 C4 C5 C6 -0.3(3) . . . . ?

_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_ov_rd-ganb8q-a_auto
_database_code_depnum_ccdc_archive 'CCDC 2235061'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Di-n-butylgallium 8-hydroxyquinolinolate'
_chemical_formula_moiety         'C17 H24 Ga N O'
_chemical_formula_sum            'C17 H24 Ga N O'
_chemical_formula_weight         328.09
_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'
O O 0.0106 0.0060 '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                   9.7308(5)
_cell_length_b                   9.8510(5)
_cell_length_c                   10.3262(5)
_cell_angle_alpha                115.941(5)
_cell_angle_beta                 112.503(5)
_cell_angle_gamma                92.111(4)
_cell_volume                     797.10(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14261
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      31.9510
_cell_measurement_theta_min      3.6840
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17149
_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         25.999
_diffrn_reflns_theta_min         3.710
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2847
_reflns_number_total             3123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.123
_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)+(0.0273P)²+0.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0702
_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. Restrained distances
 C15A-C14A \\sim C15-C14
 with sigma of 0.01
 Ga1-C14A \\sim Ga1-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C15)=Sof(H15C)=Sof(H15D)=Sof(C17)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C14)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=
 Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14A(H14A,H14B), C15A(H15A,
 H15B), C16A(H16A,H16B), C16(H16C,H16D), C15(H15C,H15D), C14(H14C,H14D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C1(H1), C6(H6), C5(H5), C3(H3), C2(H2)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17A(H17A,H17B,H17C), C17(H17D,H17E,H17F)
;
_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 0.44975(2) 0.13909(3) 0.13289(3) 0.02161(9) Uani 1 1 d D . . . .
O1 O 0.56224(16) 0.11349(16) 0.00563(17) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.53563(19) 0.38380(19) 0.1983(2) 0.0226(4) Uani 1 1 d . . . . .
C8 C 0.6356(2) 0.2395(2) 0.0189(2) 0.0201(4) Uani 1 1 d . . . . .
C9 C 0.6216(2) 0.3871(2) 0.1220(2) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.2283(2) 0.1170(3) 0.0157(3) 0.0262(4) Uani 1 1 d . . . . .
H10A H 0.211500 0.129433 -0.078899 0.031 Uiso 1 1 calc R U . . .
H10B H 0.173465 0.009460 -0.025057 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7221(2) 0.2362(3) -0.0608(2) 0.0240(4) Uani 1 1 d . . . . .
H7 H 0.732217 0.139294 -0.131085 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6928(2) 0.5263(2) 0.1406(2) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.5163(3) 0.5171(3) 0.2925(3) 0.0281(5) Uani 1 1 d . . . . .
H1 H 0.457437 0.515524 0.347197 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7957(3) 0.3759(3) -0.0385(3) 0.0296(5) Uani 1 1 d . . . . .
H6 H 0.856511 0.371228 -0.092920 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7824(3) 0.5178(3) 0.0588(3) 0.0292(5) Uani 1 1 d . . . . .
H5 H 0.833213 0.610083 0.071345 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1547(3) 0.2295(3) 0.1097(3) 0.0303(5) Uani 1 1 d . . . . .
H11A H 0.205485 0.337259 0.146410 0.036 Uiso 1 1 calc R U . . .
H11B H 0.045390 0.209370 0.036371 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6664(3) 0.6653(3) 0.2404(3) 0.0290(5) Uani 1 1 d . . . . .
H3 H 0.709673 0.762035 0.255205 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5790(3) 0.6607(3) 0.3152(3) 0.0315(5) Uani 1 1 d . . . . .
H2 H 0.560654 0.753810 0.382166 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1639(3) 0.2181(3) 0.2543(3) 0.0394(6) Uani 1 1 d . . . . .
H12A H 0.272904 0.236381 0.327109 0.047 Uiso 1 1 calc R U . . .
H12B H 0.110771 0.111249 0.217804 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0928(3) 0.3336(4) 0.3468(3) 0.0509(7) Uani 1 1 d . . . . .
H13A H -0.015111 0.316538 0.275279 0.076 Uiso 1 1 calc R U . . .
H13B H 0.148203 0.439871 0.388052 0.076 Uiso 1 1 calc R U . . .
H13C H 0.099245 0.319131 0.436814 0.076 Uiso 1 1 calc R U . . .
C14A C 0.5813(5) 0.1624(6) 0.3470(4) 0.0249(9) Uani 0.874(7) 1 d D . P A 1
H14A H 0.568576 0.254126 0.430192 0.030 Uiso 0.874(7) 1 calc R U P A 1
H14B H 0.545198 0.069499 0.350707 0.030 Uiso 0.874(7) 1 calc R U P A 1
C15A C 0.7510(4) 0.1820(5) 0.3879(4) 0.0313(8) Uani 0.874(7) 1 d D . P A 1
H15A H 0.783133 0.266113 0.369843 0.038 Uiso 0.874(7) 1 calc R U P A 1
H15B H 0.764469 0.084585 0.312256 0.038 Uiso 0.874(7) 1 calc R U P A 1
C16A C 0.8581(3) 0.2201(4) 0.5589(3) 0.0368(9) Uani 0.874(7) 1 d . . P A 1
H16A H 0.965428 0.246131 0.577060 0.044 Uiso 0.874(7) 1 calc R U P A 1
H16B H 0.840303 0.313704 0.634973 0.044 Uiso 0.874(7) 1 calc R U P A 1
C17A C 0.8392(5) 0.0908(4) 0.5966(4) 0.0448(10) Uani 0.874(7) 1 d . . P A 1
H17A H 0.735026 0.067961 0.585212 0.067 Uiso 0.874(7) 1 calc R U P A 1
H17B H 0.913784 0.123218 0.707087 0.067 Uiso 0.874(7) 1 calc R U P A 1
H17C H 0.856485 -0.002787 0.522048 0.067 Uiso 0.874(7) 1 calc R U P A 1
C16 C 0.770(2) 0.140(2) 0.551(2) 0.024(5) Uani 0.126(7) 1 d . U P A 2
H16C H 0.781478 0.247990 0.630390 0.029 Uiso 0.126(7) 1 calc R U P A 2
H16D H 0.697871 0.069868 0.555323 0.029 Uiso 0.126(7) 1 calc R U P A 2
C15 C 0.702(2) 0.123(2) 0.383(2) 0.023(5) Uani 0.126(7) 1 d D . P A 2
H15C H 0.767690 0.198374 0.378585 0.028 Uiso 0.126(7) 1 calc R U P A 2
H15D H 0.693926 0.016467 0.301995 0.028 Uiso 0.126(7) 1 calc R U P A 2
C17 C 0.925(4) 0.100(4) 0.594(3) 0.057(8) Uani 0.126(7) 1 d . . P A 2
H17D H 1.002986 0.184881 0.619718 0.086 Uiso 0.126(7) 1 calc R U P A 2
H17E H 0.919321 0.003685 0.503061 0.086 Uiso 0.126(7) 1 calc R U P A 2
H17F H 0.951982 0.084302 0.687746 0.086 Uiso 0.126(7) 1 calc R U P A 2
C14 C 0.544(2) 0.154(5) 0.347(2) 0.018(7) Uani 0.126(7) 1 d D U P A 2
H14C H 0.552606 0.259507 0.430329 0.021 Uiso 0.126(7) 1 calc R U P A 2
H14D H 0.478554 0.077432 0.350354 0.021 Uiso 0.126(7) 1 calc R 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 O1 1.9545(13) . ?
Ga1 O1 2.2334(14) 2_655 ?
Ga1 N1 2.2273(17) . ?
Ga1 C10 1.973(2) . ?
Ga1 C14A 1.987(3) . ?
Ga1 C14 1.979(9) . ?
O1 C8 1.334(2) . ?
N1 C9 1.359(3) . ?
N1 C1 1.322(3) . ?
C8 C9 1.427(3) . ?
C8 C7 1.377(3) . ?
C9 C4 1.412(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.408(3) . ?
C4 C5 1.410(3) . ?
C4 C3 1.413(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.365(3) . ?
C5 H5 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.362(3) . ?
C2 H2 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.517(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.522(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.525(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.510(5) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C15 1.53(3) . ?
C16 C17 1.52(4) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C14 1.510(11) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C14 H14C 0.9900 . ?
C14 H14D 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
O1 Ga1 O1 70.86(6) . 2_655 ?
O1 Ga1 N1 77.70(6) . . ?
O1 Ga1 C10 113.86(7) . . ?
O1 Ga1 C14A 112.18(14) . . ?
O1 Ga1 C14 122.5(6) . . ?
N1 Ga1 O1 148.55(6) . 2_655 ?
C10 Ga1 O1 94.70(7) . 2_655 ?
C10 Ga1 N1 98.65(8) . . ?
C10 Ga1 C14A 133.66(15) . . ?
C10 Ga1 C14 123.1(6) . . ?
C14A Ga1 O1 95.37(16) . 2_655 ?
C14A Ga1 N1 95.73(17) . . ?
C14 Ga1 O1 95.9(11) . 2_655 ?
C14 Ga1 N1 100.3(11) . . ?
Ga1 O1 Ga1 109.14(6) . 2_655 ?
C8 O1 Ga1 131.50(12) . 2_655 ?
C8 O1 Ga1 119.27(12) . . ?
C9 N1 Ga1 109.83(13) . . ?
C1 N1 Ga1 131.89(15) . . ?
C1 N1 C9 118.28(18) . . ?
O1 C8 C9 117.27(17) . . ?
O1 C8 C7 124.45(18) . . ?
C7 C8 C9 118.27(18) . . ?
N1 C9 C8 115.86(17) . . ?
N1 C9 C4 123.04(18) . . ?
C4 C9 C8 121.10(18) . . ?
Ga1 C10 H10A 108.1 . . ?
Ga1 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 Ga1 116.78(15) . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C9 C4 C3 116.45(19) . . ?
C5 C4 C9 118.76(19) . . ?
C5 C4 C3 124.8(2) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.6 . . ?
C7 C6 H6 118.9 . . ?
C5 C6 C7 122.2(2) . . ?
C5 C6 H6 118.9 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.47(19) . . ?
C6 C5 H5 120.3 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.30(19) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C11 C12 C13 112.9(2) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Ga1 C14A H14A 108.7 . . ?
Ga1 C14A H14B 108.7 . . ?
H14A C14A H14B 107.6 . . ?
C15A C14A Ga1 114.1(2) . . ?
C15A C14A H14A 108.7 . . ?
C15A C14A H14B 108.7 . . ?
C14A C15A H15A 108.4 . . ?
C14A C15A H15B 108.4 . . ?
C14A C15A C16A 115.7(3) . . ?
H15A C15A H15B 107.4 . . ?
C16A C15A H15A 108.4 . . ?
C16A C15A H15B 108.4 . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A C15A 114.6(3) . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
H16C C16 H16D 107.9 . . ?
C15 C16 H16C 109.3 . . ?
C15 C16 H16D 109.3 . . ?
C17 C16 H16C 109.3 . . ?
C17 C16 H16D 109.3 . . ?
C17 C16 C15 111.8(17) . . ?
C16 C15 H15C 110.2 . . ?
C16 C15 H15D 110.2 . . ?
H15C C15 H15D 108.5 . . ?
C14 C15 C16 107.4(15) . . ?
C14 C15 H15C 110.2 . . ?
C14 C15 H15D 110.2 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
Ga1 C14 H14C 109.7 . . ?
Ga1 C14 H14D 109.7 . . ?
C15 C14 Ga1 109.9(12) . . ?
C15 C14 H14C 109.7 . . ?
C15 C14 H14D 109.7 . . ?
H14C C14 H14D 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O1 C8 C9 -2.6(2) . . . . ?
Ga1 O1 C8 C9 -178.69(12) 2_655 . . . ?
Ga1 O1 C8 C7 177.98(15) . . . . ?
Ga1 O1 C8 C7 1.9(3) 2_655 . . . ?
Ga1 N1 C9 C8 1.0(2) . . . . ?
Ga1 N1 C9 C4 -179.52(15) . . . . ?
Ga1 N1 C1 C2 -178.64(16) . . . . ?
Ga1 C10 C11 C12 -60.9(2) . . . . ?
Ga1 C14A C15A C16A 172.8(3) . . . . ?
O1 C8 C9 N1 0.8(3) . . . . ?
O1 C8 C9 C4 -178.66(17) . . . . ?
O1 C8 C7 C6 -179.84(19) . . . . ?
N1 C9 C4 C5 178.70(19) . . . . ?
N1 C9 C4 C3 -2.0(3) . . . . ?
N1 C1 C2 C3 -1.4(3) . . . . ?
C8 C9 C4 C5 -1.9(3) . . . . ?
C8 C9 C4 C3 177.47(18) . . . . ?
C8 C7 C6 C5 -1.2(3) . . . . ?
C9 N1 C1 C2 0.8(3) . . . . ?
C9 C8 C7 C6 0.7(3) . . . . ?
C9 C4 C5 C6 1.4(3) . . . . ?
C9 C4 C3 C2 1.4(3) . . . . ?
C10 C11 C12 C13 178.8(2) . . . . ?
C7 C8 C9 N1 -179.72(18) . . . . ?
C7 C8 C9 C4 0.8(3) . . . . ?
C7 C6 C5 C4 0.2(3) . . . . ?
C4 C3 C2 C1 0.2(3) . . . . ?
C1 N1 C9 C8 -178.58(18) . . . . ?
C1 N1 C9 C4 0.9(3) . . . . ?
C5 C4 C3 C2 -179.4(2) . . . . ?
C3 C4 C5 C6 -177.9(2) . . . . ?
C14A C15A C16A C17A 67.0(5) . . . . ?
C16 C15 C14 Ga1 178.8(17) . . . . ?
C17 C16 C15 C14 176(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_GatBu28Qc_7
_database_code_depnum_ccdc_archive 'CCDC 2235060'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Di-t-butylgallium 8-hydroxyquinolinolate'
_chemical_formula_moiety         '1(C17 H24 Ga N O)'
_chemical_formula_sum            'C17 H24 Ga N O'
_chemical_formula_weight         328.09
_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 0.0181 0.0091 '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 -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9380(3)
_cell_length_b                   16.7591(2)
_cell_length_c                   25.8720(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6910.58(17)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    14053
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      78.3690
_cell_measurement_theta_min      4.1290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51747
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35676
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.270
_diffrn_reflns_theta_min         3.417
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5766
_reflns_number_total             7410
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.076
_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)+(0.0630P)²+5.4714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1448
_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. Restrained distances
 C10'-C11'
 1.54 with sigma of 0.02
 C10'-C12'
 1.54 with sigma of 0.02
 C10'-C13'
 1.55 with sigma of 0.02
 C10-C11
 1.54 with sigma of 0.02
 C10-C12
 1.54 with sigma of 0.02
 C10-C13
 1.55 with sigma of 0.02
 C14-C15
 1.54 with sigma of 0.02
 C14-C16
 1.54 with sigma of 0.02
 C14-C17
 1.55 with sigma of 0.02
 C14'-C15'
 1.54 with sigma of 0.02
 C14'-C16'
 1.54 with sigma of 0.02
 C14'-C17'
 1.55 with sigma of 0.02
 C27'-C28'
 1.54 with sigma of 0.02
 C27'-C29'
 1.54 with sigma of 0.02
 C27'-C30'
 1.54 with sigma of 0.02
 C31'-C32'
 1.54 with sigma of 0.02
 C31'-C33'
 1.54 with sigma of 0.02
 C31'-C34'
 1.55 with sigma of 0.02
 C15-C17
 2.5 with sigma of 0.02
 Ga1-C10 \\sim Ga1'-C10'
 with sigma of 0.02
 Ga1-C14 \\sim Ga1'-C14'
 with sigma of 0.02
 Ga2-C31 \\sim Ga2'-C31'
 with sigma of 0.02
 Ga2-C27 \\sim Ga2'-C27'
 with sigma of 0.02
 Ga2-O2 \\sim Ga2'-O2'
 with sigma of 0.02
 C25-O2 \\sim C25-O2'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2') \\sim Ueq, Uanis(C10') \\sim Ueq, Uanis(C11') \\sim Ueq, Uanis(C12')
\\sim Ueq, Uanis(C14') \\sim Ueq, Uanis(C16') \\sim Ueq, Uanis(C17') \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Ga1')=Sof(C10')=Sof(C11')=Sof(H11d)=Sof(H11e)=Sof(H11f)=Sof(C12')=
 Sof(H12d)=Sof(H12e)=Sof(H12f)=Sof(C13')=Sof(H13d)=Sof(H13e)=Sof(H13f)=
 Sof(C14')=Sof(C15')=Sof(H15d)=Sof(H15e)=Sof(H15f)=Sof(C16')=Sof(H16d)=
 Sof(H16e)=Sof(H16f)=Sof(C17')=Sof(H17d)=Sof(H17e)=Sof(H17f)=1-FVAR(1)
 Sof(Ga1)=Sof(C10)=Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=Sof(C12)=Sof(H12a)=
 Sof(H12b)=Sof(H12c)=Sof(C13)=Sof(H13a)=Sof(H13b)=Sof(H13c)=Sof(C14)=Sof(C15)=
 Sof(H15a)=Sof(H15b)=Sof(H15c)=Sof(C16)=Sof(H16a)=Sof(H16b)=Sof(H16c)=Sof(C17)=
 Sof(H17a)=Sof(H17b)=Sof(H17c)=FVAR(1)
 Sof(Ga2')=Sof(O2)=Sof(C27')=Sof(C28')=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(C29')=
 Sof(H29d)=Sof(H29e)=Sof(H29f)=Sof(C30')=Sof(H30d)=Sof(H30e)=Sof(H30f)=
 Sof(C31')=Sof(C32')=Sof(H32d)=Sof(H32e)=Sof(H32f)=Sof(C33')=Sof(H33d)=
 Sof(H33e)=Sof(H33f)=Sof(C34')=Sof(H34d)=Sof(H34e)=Sof(H34f)=1-FVAR(2)
 Sof(Ga2)=Sof(O2')=Sof(C27)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C29)=
 Sof(H29a)=Sof(H29b)=Sof(H29c)=Sof(C30)=Sof(H30a)=Sof(H30b)=Sof(H30c)=Sof(C31)=
 Sof(C32)=Sof(H32a)=Sof(H32b)=Sof(H32c)=Sof(C33)=Sof(H33a)=Sof(H33b)=Sof(H33c)=
 Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(H34c)=FVAR(2)
5.a Me refined with riding coordinates:
 C11(H11a,H11b,H11c), C11'(H11e,H11d,H11f), C12(H12a,H12b,H12c), C12'(H12e,
 H12f,H12d), C13(H13a,H13b,H13c), C13'(H13e,H13d,H13f), C15(H15c,H15a,H15b),
 C15'(H15d,H15e,H15f), C16(H16b,H16a,H16c), C16'(H16e,H16f,H16d), C17(H17a,H17b,
 H17c), C17'(H17d,H17f,H17e), C28(H28b,H28a,H28c), C28'(H28d,H28e,H28f),
 C29(H29a,H29b,H29c), C29'(H29d,H29e,H29f), C30(H30a,H30b,H30c), C30'(H30d,H30e,
 H30f), C32(H32a,H32b,H32c), C32'(H32d,H32f,H32e), C33(H33a,H33b,H33c),
 C33'(H33d,H33e,H33f), C34(H34a,H34b,H34c), C34'(H34d,H34e,H34f)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C18(H18), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24)
;
_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 0.7135(3) 0.1769(3) 0.6714(2) 0.0458(5) Uani 0.419(7) 1 d D . P A 1
Ga1' Ga 0.6921(3) 0.1855(2) 0.66728(15) 0.0568(6) Uani 0.581(7) 1 d D . P A 2
Ga2 Ga 0.7396(4) 0.50801(16) 0.93489(11) 0.0554(6) Uani 0.552(13) 1 d D . P B 1
Ga2' Ga 0.7124(3) 0.5224(3) 0.93094(11) 0.0502(7) Uani 0.448(13) 1 d D . P B 2
O1 O 0.64724(13) 0.15638(11) 0.73289(7) 0.0505(4) Uani 1 1 d . . . . .
O2 O 0.6306(6) 0.4569(5) 0.9701(4) 0.054(2) Uani 0.448(13) 1 d D . P B 2
O2' O 0.6640(6) 0.4456(6) 0.9724(4) 0.070(2) Uani 0.552(13) 1 d D U P B 1
N1 N 0.64391(16) 0.07958(13) 0.64294(9) 0.0489(5) Uani 1 1 d . . . . .
N2 N 0.7077(2) 0.43206(17) 0.87605(9) 0.0656(7) Uani 1 1 d . . . . .
C1 C 0.6421(2) 0.04486(18) 0.59729(11) 0.0603(8) Uani 1 1 d . . . . .
H1 H 0.666725 0.071301 0.568572 0.072 Uiso 1 1 calc R U . . .
C2 C 0.6048(2) -0.02997(17) 0.58990(12) 0.0591(8) Uani 1 1 d . . . . .
H2 H 0.603428 -0.053319 0.556453 0.071 Uiso 1 1 calc R U . . .
C3 C 0.57082(19) -0.06884(16) 0.63076(11) 0.0512(6) Uani 1 1 d . . . . .
H3 H 0.546590 -0.120112 0.626014 0.061 Uiso 1 1 calc R U . . .
C4 C 0.57114(17) -0.03367(15) 0.68035(10) 0.0449(6) Uani 1 1 d . . . . .
C5 C 0.5370(2) -0.06841(18) 0.72511(12) 0.0558(7) Uani 1 1 d . . . . .
H5 H 0.511833 -0.119724 0.723583 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5404(2) -0.0277(2) 0.77088(13) 0.0647(8) Uani 1 1 d . . . . .
H6 H 0.517206 -0.051502 0.800990 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5774(2) 0.04817(19) 0.77465(11) 0.0588(7) Uani 1 1 d . . . . .
H7 H 0.578565 0.074525 0.807150 0.071 Uiso 1 1 calc R U . . .
C8 C 0.61190(17) 0.08520(16) 0.73195(10) 0.0463(6) Uani 1 1 d . . . . .
C9 C 0.60819(16) 0.04253(15) 0.68435(10) 0.0419(5) Uani 1 1 d . . . . .
C10 C 0.8302(5) 0.1408(5) 0.6848(3) 0.0383(17) Uani 0.419(7) 1 d D . P A 1
C10' C 0.8115(6) 0.1634(7) 0.6695(5) 0.108(4) Uani 0.581(7) 1 d D U P A 2
C11 C 0.8726(6) 0.1169(5) 0.6349(3) 0.0547(19) Uani 0.419(7) 1 d D . P A 1
H11A H 0.876132 0.163287 0.611939 0.082 Uiso 0.419(7) 1 calc R U P A 1
H11B H 0.929233 0.097235 0.642360 0.082 Uiso 0.419(7) 1 calc R U P A 1
H11C H 0.839990 0.074699 0.618058 0.082 Uiso 0.419(7) 1 calc R U P A 1
C11' C 0.8496(10) 0.1653(12) 0.6167(6) 0.202(8) Uani 0.581(7) 1 d D U P A 2
H11D H 0.818857 0.129010 0.593900 0.303 Uiso 0.581(7) 1 calc R U P A 2
H11E H 0.846643 0.219706 0.602930 0.303 Uiso 0.581(7) 1 calc R U P A 2
H11F H 0.908453 0.148547 0.618791 0.303 Uiso 0.581(7) 1 calc R U P A 2
C12 C 0.8258(8) 0.0669(6) 0.7197(4) 0.054(2) Uani 0.419(7) 1 d D . P A 1
H12A H 0.798383 0.080955 0.752333 0.081 Uiso 0.419(7) 1 calc R U P A 1
H12B H 0.793414 0.024937 0.702332 0.081 Uiso 0.419(7) 1 calc R U P A 1
H12C H 0.882658 0.047473 0.726633 0.081 Uiso 0.419(7) 1 calc R U P A 1
C12' C 0.8281(8) 0.0799(9) 0.6940(7) 0.156(6) Uani 0.581(7) 1 d D U P A 2
H12D H 0.803297 0.077863 0.728614 0.234 Uiso 0.581(7) 1 calc R U P A 2
H12E H 0.802643 0.038456 0.672272 0.234 Uiso 0.581(7) 1 calc R U P A 2
H12F H 0.888665 0.070717 0.696380 0.234 Uiso 0.581(7) 1 calc R U P A 2
C13 C 0.8788(18) 0.2055(11) 0.7142(12) 0.069(4) Uani 0.419(7) 1 d D . P A 1
H13A H 0.848803 0.218902 0.746103 0.103 Uiso 0.419(7) 1 calc R U P A 1
H13B H 0.934969 0.185777 0.722692 0.103 Uiso 0.419(7) 1 calc R U P A 1
H13C H 0.883572 0.253308 0.692525 0.103 Uiso 0.419(7) 1 calc R U P A 1
C13' C 0.8616(15) 0.2214(11) 0.7045(10) 0.116(8) Uani 0.581(7) 1 d D . P A 2
H13D H 0.837603 0.221032 0.739402 0.173 Uiso 0.581(7) 1 calc R U P A 2
H13E H 0.920347 0.204265 0.706087 0.173 Uiso 0.581(7) 1 calc R U P A 2
H13F H 0.858538 0.275424 0.690225 0.173 Uiso 0.581(7) 1 calc R U P A 2
C14 C 0.6782(5) 0.2739(4) 0.6312(3) 0.051(2) Uani 0.419(7) 1 d D . P A 1
C14' C 0.6275(8) 0.2772(4) 0.6397(3) 0.088(3) Uani 0.581(7) 1 d D U P A 2
C15 C 0.7278(11) 0.2678(8) 0.5756(4) 0.127(5) Uani 0.419(7) 1 d D U P A 1
H15A H 0.709038 0.220003 0.557074 0.191 Uiso 0.419(7) 1 calc R U P A 1
H15B H 0.715521 0.315231 0.554828 0.191 Uiso 0.419(7) 1 calc R U P A 1
H15C H 0.788326 0.264390 0.581847 0.191 Uiso 0.419(7) 1 calc R U P A 1
C15' C 0.6173(7) 0.2592(4) 0.5817(2) 0.090(3) Uani 0.581(7) 1 d D . P A 2
H15D H 0.590458 0.207062 0.577277 0.134 Uiso 0.581(7) 1 calc R U P A 2
H15E H 0.582476 0.300538 0.565638 0.134 Uiso 0.581(7) 1 calc R U P A 2
H15F H 0.672671 0.258582 0.565138 0.134 Uiso 0.581(7) 1 calc R U P A 2
C16 C 0.5879(7) 0.2685(7) 0.6140(8) 0.116(5) Uani 0.419(7) 1 d D U P A 1
H16A H 0.575014 0.213465 0.604079 0.174 Uiso 0.419(7) 1 calc R U P A 1
H16B H 0.551112 0.284720 0.642535 0.174 Uiso 0.419(7) 1 calc R U P A 1
H16C H 0.578855 0.303921 0.584403 0.174 Uiso 0.419(7) 1 calc R U P A 1
C16' C 0.5476(8) 0.2874(6) 0.6681(3) 0.145(5) Uani 0.581(7) 1 d D U P A 2
H16D H 0.514673 0.238113 0.665832 0.218 Uiso 0.581(7) 1 calc R U P A 2
H16E H 0.559461 0.299305 0.704480 0.218 Uiso 0.581(7) 1 calc R U P A 2
H16F H 0.515664 0.331478 0.652868 0.218 Uiso 0.581(7) 1 calc R U P A 2
C17 C 0.7183(10) 0.3480(7) 0.6487(6) 0.131(6) Uani 0.419(7) 1 d D U P A 1
H17A H 0.776916 0.337291 0.657808 0.196 Uiso 0.419(7) 1 calc R U P A 1
H17B H 0.716266 0.387757 0.620909 0.196 Uiso 0.419(7) 1 calc R U P A 1
H17C H 0.688523 0.368556 0.679041 0.196 Uiso 0.419(7) 1 calc R U P A 1
C17' C 0.6675(10) 0.3549(6) 0.6472(4) 0.121(4) Uani 0.581(7) 1 d D U P A 2
H17D H 0.722102 0.355359 0.629700 0.181 Uiso 0.581(7) 1 calc R U P A 2
H17E H 0.631779 0.396837 0.632570 0.181 Uiso 0.581(7) 1 calc R U P A 2
H17F H 0.675576 0.364664 0.684183 0.181 Uiso 0.581(7) 1 calc R U P A 2
C18 C 0.7393(3) 0.4256(2) 0.82918(12) 0.0722(10) Uani 1 1 d . . . . .
H18 H 0.777415 0.465091 0.817203 0.087 Uiso 1 1 calc R U . . .
C19 C 0.7184(3) 0.3625(3) 0.79679(13) 0.0767(11) Uani 1 1 d . . . . .
H19 H 0.742666 0.358591 0.763351 0.092 Uiso 1 1 calc R U . . .
C20 C 0.6635(3) 0.3069(2) 0.81305(14) 0.0722(10) Uani 1 1 d . . . . .
H20 H 0.648741 0.263970 0.790828 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6274(2) 0.31173(17) 0.86321(13) 0.0610(8) Uani 1 1 d . . . . .
C22 C 0.5701(2) 0.25688(18) 0.88431(17) 0.0722(10) Uani 1 1 d . . . . .
H22 H 0.551582 0.212715 0.864325 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5414(2) 0.2670(2) 0.93305(18) 0.0768(11) Uani 1 1 d . . . . .
H23 H 0.503606 0.228801 0.946993 0.092 Uiso 1 1 calc R U . . .
C24 C 0.5660(3) 0.3327(2) 0.96395(15) 0.0769(10) Uani 1 1 d . . . . .
H24 H 0.544117 0.338307 0.997922 0.092 Uiso 1 1 calc R U . . .
C25 C 0.6212(3) 0.3883(2) 0.94509(12) 0.0698(10) Uani 1 1 d D . . . .
C26 C 0.6520(2) 0.37678(17) 0.89366(11) 0.0574(7) Uani 1 1 d . . . . .
C27 C 0.8564(7) 0.4901(7) 0.9607(5) 0.058(2) Uani 0.552(13) 1 d D . P B 1
C27' C 0.8241(7) 0.5019(9) 0.9609(5) 0.055(3) Uani 0.448(13) 1 d D . P B 2
C28 C 0.8682(10) 0.4038(6) 0.9749(6) 0.081(3) Uani 0.552(13) 1 d . . P B 1
H28A H 0.828156 0.389256 1.002051 0.121 Uiso 0.552(13) 1 calc R U P B 1
H28B H 0.858568 0.370343 0.944388 0.121 Uiso 0.552(13) 1 calc R U P B 1
H28C H 0.925524 0.395535 0.987499 0.121 Uiso 0.552(13) 1 calc R U P B 1
C28' C 0.8364(12) 0.4122(11) 0.9695(10) 0.099(6) Uani 0.448(13) 1 d D . P B 2
H28D H 0.832346 0.384210 0.936342 0.149 Uiso 0.448(13) 1 calc R U P B 2
H28E H 0.891889 0.402692 0.984688 0.149 Uiso 0.448(13) 1 calc R U P B 2
H28F H 0.792995 0.392288 0.993009 0.149 Uiso 0.448(13) 1 calc R U P B 2
C29 C 0.9154(17) 0.5131(15) 0.9203(8) 0.093(5) Uani 0.552(13) 1 d . . P B 1
H29A H 0.906957 0.479176 0.889868 0.139 Uiso 0.552(13) 1 calc R U P B 1
H29B H 0.905924 0.569030 0.910794 0.139 Uiso 0.552(13) 1 calc R U P B 1
H29C H 0.972907 0.506676 0.932975 0.139 Uiso 0.552(13) 1 calc R U P B 1
C29' C 0.8969(19) 0.5332(18) 0.9255(13) 0.116(11) Uani 0.448(13) 1 d D . P B 2
H29D H 0.889793 0.590601 0.919622 0.174 Uiso 0.448(13) 1 calc R U P B 2
H29E H 0.950945 0.523519 0.942399 0.174 Uiso 0.448(13) 1 calc R U P B 2
H29F H 0.895410 0.505127 0.892261 0.174 Uiso 0.448(13) 1 calc R U P B 2
C30 C 0.8678(10) 0.5411(10) 1.0079(6) 0.097(4) Uani 0.552(13) 1 d . . P B 1
H30A H 0.827609 0.524708 1.034515 0.146 Uiso 0.552(13) 1 calc R U P B 1
H30B H 0.925033 0.534830 1.021053 0.146 Uiso 0.552(13) 1 calc R U P B 1
H30C H 0.858049 0.597185 0.998873 0.146 Uiso 0.552(13) 1 calc R U P B 1
C30' C 0.8309(12) 0.5447(18) 1.0141(8) 0.132(8) Uani 0.448(13) 1 d D . P B 2
H30D H 0.823180 0.602213 1.009373 0.198 Uiso 0.448(13) 1 calc R U P B 2
H30E H 0.787504 0.524168 1.037432 0.198 Uiso 0.448(13) 1 calc R U P B 2
H30F H 0.886398 0.534572 1.029112 0.198 Uiso 0.448(13) 1 calc R U P B 2
C31 C 0.6823(9) 0.6092(7) 0.9142(7) 0.073(3) Uani 0.552(13) 1 d D . P B 1
C31' C 0.6580(9) 0.6232(8) 0.9087(6) 0.063(3) Uani 0.448(13) 1 d D . P B 2
C32 C 0.7169(9) 0.6355(7) 0.8635(7) 0.113(5) Uani 0.552(13) 1 d . . P B 1
H32A H 0.777422 0.644325 0.866782 0.169 Uiso 0.552(13) 1 calc R U P B 1
H32B H 0.706412 0.594169 0.837508 0.169 Uiso 0.552(13) 1 calc R U P B 1
H32C H 0.689518 0.685233 0.852942 0.169 Uiso 0.552(13) 1 calc R U P B 1
C32' C 0.7183(9) 0.6729(9) 0.8768(6) 0.085(4) Uani 0.448(13) 1 d D . P B 2
H32D H 0.736258 0.642348 0.846496 0.128 Uiso 0.448(13) 1 calc R U P B 2
H32E H 0.690185 0.721939 0.865537 0.128 Uiso 0.448(13) 1 calc R U P B 2
H32F H 0.767363 0.686647 0.897834 0.128 Uiso 0.448(13) 1 calc R U P B 2
C33 C 0.5874(7) 0.5952(7) 0.9095(8) 0.123(5) Uani 0.552(13) 1 d . . P B 1
H33A H 0.564987 0.577930 0.942918 0.184 Uiso 0.552(13) 1 calc R U P B 1
H33B H 0.559877 0.644902 0.898939 0.184 Uiso 0.552(13) 1 calc R U P B 1
H33C H 0.576770 0.553838 0.883506 0.184 Uiso 0.552(13) 1 calc R U P B 1
C33' C 0.5836(7) 0.6031(7) 0.8736(5) 0.079(3) Uani 0.448(13) 1 d D . P B 2
H33D H 0.542917 0.570786 0.892845 0.118 Uiso 0.448(13) 1 calc R U P B 2
H33E H 0.556709 0.652536 0.862028 0.118 Uiso 0.448(13) 1 calc R U P B 2
H33F H 0.603473 0.573008 0.843525 0.118 Uiso 0.448(13) 1 calc R U P B 2
C34 C 0.6966(10) 0.6750(5) 0.9565(5) 0.120(4) Uani 0.552(13) 1 d . . P B 1
H34A H 0.673474 0.656607 0.989573 0.180 Uiso 0.552(13) 1 calc R U P B 1
H34B H 0.756842 0.684979 0.960405 0.180 Uiso 0.552(13) 1 calc R U P B 1
H34C H 0.668359 0.724326 0.946076 0.180 Uiso 0.552(13) 1 calc R U P B 1
C34' C 0.6303(11) 0.6710(7) 0.9558(5) 0.097(4) Uani 0.448(13) 1 d D . P B 2
H34D H 0.591272 0.639035 0.976456 0.146 Uiso 0.448(13) 1 calc R U P B 2
H34E H 0.679431 0.684743 0.976701 0.146 Uiso 0.448(13) 1 calc R U P B 2
H34F H 0.602254 0.720035 0.944403 0.146 Uiso 0.448(13) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 1.941(6) . ?
Ga1 N1 2.106(6) . ?
Ga1 C10 1.985(8) . ?
Ga1 C14 2.011(8) . ?
Ga1' O1 1.906(4) . ?
Ga1' N1 2.034(4) . ?
Ga1' C10' 1.939(11) . ?
Ga1' C14' 1.983(9) . ?
Ga2 O2' 1.868(9) . ?
Ga2 N2 2.048(4) . ?
Ga2 C27 2.000(9) . ?
Ga2 C31 1.999(10) . ?
Ga2' O2 1.983(9) . ?
Ga2' N2 2.077(4) . ?
Ga2' C27' 1.972(10) . ?
Ga2' C31' 1.984(12) . ?
O1 C8 1.319(3) . ?
O2 C25 1.327(9) . ?
O2' C25 1.372(8) . ?
N1 C1 1.317(4) . ?
N1 C9 1.363(3) . ?
N2 C18 1.317(4) . ?
N2 C26 1.362(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(4) . ?
C4 C5 1.406(4) . ?
C4 C9 1.411(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(4) . ?
C8 C9 1.425(4) . ?
C10 C11 1.510(10) . ?
C10 C12 1.535(9) . ?
C10 C13 1.536(16) . ?
C10' C11' 1.495(13) . ?
C10' C12' 1.559(14) . ?
C10' C13' 1.550(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14 C15 1.643(12) . ?
C14 C16 1.509(13) . ?
C14 C17 1.468(12) . ?
C14' C15' 1.541(9) . ?
C14' C16' 1.480(13) . ?
C14' C17' 1.463(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.345(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.422(5) . ?
C21 C22 1.406(5) . ?
C21 C26 1.401(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.352(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.417(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(5) . ?
C25 C26 1.432(4) . ?
C27 C28 1.504(14) . ?
C27 C29 1.46(2) . ?
C27 C30 1.502(16) . ?
C27' C28' 1.532(16) . ?
C27' C29' 1.569(18) . ?
C27' C30' 1.557(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C32 1.49(2) . ?
C31 C33 1.536(16) . ?
C31 C34 1.570(18) . ?
C31' C32' 1.515(16) . ?
C31' C33' 1.531(15) . ?
C31' C34' 1.524(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 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
O1 Ga1 N1 82.1(2) . . ?
O1 Ga1 C10 108.2(3) . . ?
O1 Ga1 C14 114.6(3) . . ?
C10 Ga1 N1 108.5(3) . . ?
C10 Ga1 C14 126.8(4) . . ?
C14 Ga1 N1 107.3(3) . . ?
O1 Ga1' N1 84.87(17) . . ?
O1 Ga1' C10' 107.0(4) . . ?
O1 Ga1' C14' 108.9(3) . . ?
C10' Ga1' N1 102.3(3) . . ?
C10' Ga1' C14' 132.0(5) . . ?
C14' Ga1' N1 111.6(3) . . ?
O2' Ga2 N2 83.0(3) . . ?
O2' Ga2 C27 110.1(5) . . ?
O2' Ga2 C31 108.6(5) . . ?
C27 Ga2 N2 112.7(4) . . ?
C31 Ga2 N2 102.4(5) . . ?
C31 Ga2 C27 129.9(6) . . ?
O2 Ga2' N2 85.6(3) . . ?
O2 Ga2' C31' 109.4(5) . . ?
C27' Ga2' O2 107.2(5) . . ?
C27' Ga2' N2 100.0(4) . . ?
C27' Ga2' C31' 131.1(6) . . ?
C31' Ga2' N2 114.0(5) . . ?
C8 O1 Ga1 112.2(2) . . ?
C8 O1 Ga1' 112.0(2) . . ?
C25 O2 Ga2' 107.7(5) . . ?
C25 O2' Ga2 116.5(6) . . ?
C1 N1 Ga1 131.9(3) . . ?
C1 N1 Ga1' 132.2(2) . . ?
C1 N1 C9 119.6(2) . . ?
C9 N1 Ga1 107.3(2) . . ?
C9 N1 Ga1' 108.2(2) . . ?
C18 N2 Ga2 129.8(3) . . ?
C18 N2 Ga2' 132.5(3) . . ?
C18 N2 C26 120.1(3) . . ?
C26 N2 Ga2 109.6(2) . . ?
C26 N2 Ga2' 106.9(2) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 125.1(3) . . ?
C5 C4 C9 118.4(3) . . ?
C9 C4 C3 116.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
O1 C8 C7 124.2(3) . . ?
O1 C8 C9 119.2(2) . . ?
C7 C8 C9 116.7(3) . . ?
N1 C9 C4 122.0(2) . . ?
N1 C9 C8 115.7(2) . . ?
C4 C9 C8 122.3(2) . . ?
C11 C10 Ga1 110.6(6) . . ?
C11 C10 C12 108.0(7) . . ?
C11 C10 C13 112.6(16) . . ?
C12 C10 Ga1 107.8(7) . . ?
C12 C10 C13 107.6(12) . . ?
C13 C10 Ga1 110.0(11) . . ?
C11' C10' Ga1' 111.6(10) . . ?
C11' C10' C12' 108.7(12) . . ?
C11' C10' C13' 108.1(14) . . ?
C12' C10' Ga1' 110.5(7) . . ?
C13' C10' Ga1' 113.8(11) . . ?
C13' C10' C12' 103.8(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 . . ?
C15 C14 Ga1 105.5(6) . . ?
C16 C14 Ga1 111.7(7) . . ?
C16 C14 C15 101.4(11) . . ?
C17 C14 Ga1 113.7(7) . . ?
C17 C14 C15 96.6(9) . . ?
C17 C14 C16 123.8(10) . . ?
C15' C14' Ga1' 104.6(7) . . ?
C16' C14' Ga1' 111.0(5) . . ?
C16' C14' C15' 114.6(9) . . ?
C17' C14' Ga1' 114.6(8) . . ?
C17' C14' C15' 110.4(7) . . ?
C17' C14' C16' 102.0(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14' C17' H17D 109.5 . . ?
C14' C17' H17E 109.5 . . ?
C14' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
N2 C18 H18 119.2 . . ?
N2 C18 C19 121.7(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 125.4(3) . . ?
C26 C21 C20 116.4(3) . . ?
C26 C21 C22 118.2(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(3) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
O2 C25 C24 119.2(5) . . ?
O2 C25 C26 122.1(5) . . ?
O2' C25 C26 113.7(5) . . ?
C24 C25 O2' 127.7(5) . . ?
C24 C25 C26 117.3(3) . . ?
N2 C26 C21 121.6(3) . . ?
N2 C26 C25 116.3(3) . . ?
C21 C26 C25 122.1(3) . . ?
C28 C27 Ga2 110.0(8) . . ?
C29 C27 Ga2 108.7(13) . . ?
C29 C27 C28 110.5(13) . . ?
C29 C27 C30 110.8(14) . . ?
C30 C27 Ga2 107.3(8) . . ?
C30 C27 C28 109.5(12) . . ?
C28' C27' Ga2' 110.1(9) . . ?
C28' C27' C29' 108.6(17) . . ?
C28' C27' C30' 108.3(17) . . ?
C29' C27' Ga2' 112.3(15) . . ?
C30' C27' Ga2' 109.3(10) . . ?
C30' C27' C29' 108.1(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27' C30' H30D 109.5 . . ?
C27' C30' H30E 109.5 . . ?
C27' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C32 C31 Ga2 108.5(9) . . ?
C32 C31 C33 109.8(13) . . ?
C32 C31 C34 110.7(11) . . ?
C33 C31 Ga2 110.0(8) . . ?
C33 C31 C34 107.8(11) . . ?
C34 C31 Ga2 110.0(9) . . ?
C32' C31' Ga2' 110.4(9) . . ?
C32' C31' C33' 106.9(12) . . ?
C32' C31' C34' 109.3(12) . . ?
C33' C31' Ga2' 108.8(9) . . ?
C34' C31' Ga2' 110.0(10) . . ?
C34' C31' C33' 111.4(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31' C33' H33D 109.5 . . ?
C31' C33' H33E 109.5 . . ?
C31' C33' H33F 109.5 . . ?
H33D C33' H33E 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31' C34' H34D 109.5 . . ?
C31' C34' H34E 109.5 . . ?
C31' C34' H34F 109.5 . . ?
H34D C34' H34E 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 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 O1 C8 C7 165.0(3) . . . . ?
Ga1 O1 C8 C9 -15.1(3) . . . . ?
Ga1 N1 C1 C2 165.6(3) . . . . ?
Ga1 N1 C9 C4 -167.2(2) . . . . ?
Ga1 N1 C9 C8 11.9(3) . . . . ?
Ga1' O1 C8 C7 177.4(3) . . . . ?
Ga1' O1 C8 C9 -2.7(3) . . . . ?
Ga1' N1 C1 C2 179.7(3) . . . . ?
Ga1' N1 C9 C4 -178.2(2) . . . . ?
Ga1' N1 C9 C8 0.9(3) . . . . ?
Ga2 O2' C25 C24 176.3(4) . . . . ?
Ga2 O2' C25 C26 10.0(8) . . . . ?
Ga2 N2 C18 C19 170.1(4) . . . . ?
Ga2 N2 C26 C21 -172.2(3) . . . . ?
Ga2 N2 C26 C25 6.9(4) . . . . ?
Ga2' O2 C25 C24 -178.6(4) . . . . ?
Ga2' O2 C25 C26 -12.5(8) . . . . ?
Ga2' N2 C18 C19 -171.4(4) . . . . ?
Ga2' N2 C26 C21 173.2(3) . . . . ?
Ga2' N2 C26 C25 -7.7(4) . . . . ?
O1 C8 C9 N1 1.2(4) . . . . ?
O1 C8 C9 C4 -179.8(2) . . . . ?
O2 C25 C26 N2 14.6(8) . . . . ?
O2 C25 C26 C21 -166.3(6) . . . . ?
O2' C25 C26 N2 -11.1(7) . . . . ?
O2' C25 C26 C21 168.0(6) . . . . ?
N1 C1 C2 C3 -1.2(5) . . . . ?
N2 Ga2 O2' C25 -4.9(6) . . . . ?
N2 C18 C19 C20 1.0(6) . . . . ?
C1 N1 C9 C4 2.0(4) . . . . ?
C1 N1 C9 C8 -178.9(3) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C9 0.0(4) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
C3 C4 C9 N1 -1.7(4) . . . . ?
C3 C4 C9 C8 179.3(3) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C4 C9 N1 178.8(3) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C6 C7 C8 O1 179.8(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 N1 -178.9(3) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C9 N1 C1 C2 -0.5(5) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C18 N2 C26 C21 0.6(5) . . . . ?
C18 N2 C26 C25 179.8(4) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 -179.5(4) . . . . ?
C19 C20 C21 C26 0.2(5) . . . . ?
C20 C21 C22 C23 178.6(3) . . . . ?
C20 C21 C26 N2 -0.2(5) . . . . ?
C20 C21 C26 C25 -179.3(3) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C22 C21 C26 N2 179.5(3) . . . . ?
C22 C21 C26 C25 0.4(5) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 O2 166.8(7) . . . . ?
C23 C24 C25 O2' -165.9(7) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 N2 -179.0(4) . . . . ?
C24 C25 C26 C21 0.1(6) . . . . ?
C26 N2 C18 C19 -1.1(6) . . . . ?
C26 C21 C22 C23 -1.1(5) . . . . ?
C27 Ga2 O2' C25 -116.5(7) . . . . ?
C31 Ga2 O2' C25 95.9(9) . . . . ?

_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_gaiso8q_auto
_database_code_depnum_ccdc_archive 'CCDC 2235063'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Diisopropylgallium 8-hydroxyquinolinolate'
_chemical_formula_moiety         '0.1(C30 H40 Ga2 N2 O2)'
_chemical_formula_sum            'C3 H4 Ga0.20 N0.20 O0.20'
_chemical_formula_weight         60.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ga C H N O'
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'
O O 0.0106 0.0060 '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/n 1'
_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                   10.9604(5)
_cell_length_b                   11.6541(5)
_cell_length_c                   11.3776(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.958(4)
_cell_angle_gamma                90
_cell_volume                     1421.76(11)
_cell_formula_units_Z            20
_cell_measurement_reflns_used    10045
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      32.1610
_cell_measurement_theta_min      3.4960
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14882
_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         25.499
_diffrn_reflns_theta_min         3.385
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  32.00   0.50    1.50    --    9.22 -78.00 -60.00  148
  2  ω     -1.00  28.00   0.50    1.50    --    9.22 -99.00   0.00   58
  3  ω     -9.00  43.00   0.50    1.50    --    9.22 -99.00  90.00  104
  4  ω    -23.00  25.00   0.50    1.50    --   -8.90 -99.00 150.00   96
  5  ω    -23.00  25.00   0.50    1.50    --   -8.90 -99.00  90.00   96
  6  ω    -23.00  25.00   0.50    1.50    --   -8.90 -99.00-120.00   96
  7  ω    -42.00  14.00   0.50    1.50    --   -8.90 -78.00 -60.00  112
  8  ω    -32.00  21.00   0.50    1.50    --   -8.90  78.00  63.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0204563000
_diffrn_orient_matrix_UB_12      -0.0512506000
_diffrn_orient_matrix_UB_13      -0.0234081000
_diffrn_orient_matrix_UB_21      -0.0551401000
_diffrn_orient_matrix_UB_22      -0.0010258000
_diffrn_orient_matrix_UB_23      -0.0454582000
_diffrn_orient_matrix_UB_31      0.0302278000
_diffrn_orient_matrix_UB_32      0.0327606000
_diffrn_orient_matrix_UB_33      -0.0381269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2287
_reflns_number_total             2638
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.083
_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)+(0.0399P)²+0.8886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0818
_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:
 C13(H13), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C1(H1), C2(H2), C6(H6)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C)
;
_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 0.58495(2) 0.39105(2) 0.58225(2) 0.01769(11) Uani 1 1 d . . . . .
O1 O 0.41405(14) 0.44012(13) 0.51757(15) 0.0193(4) Uani 1 1 d . . . . .
N1 N 0.47552(18) 0.24853(17) 0.63771(17) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.6507(2) 0.4598(2) 0.7426(2) 0.0203(5) Uani 1 1 d . . . . .
H13 H 0.678049 0.539596 0.728580 0.024 Uiso 1 1 calc R U . . .
C8 C 0.3201(2) 0.3756(2) 0.5363(2) 0.0184(5) Uani 1 1 d . . . . .
C10 C 0.6638(2) 0.3058(2) 0.4669(2) 0.0215(5) Uani 1 1 d . . . . .
H10 H 0.700122 0.363944 0.419295 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3516(2) 0.2708(2) 0.6012(2) 0.0177(5) Uani 1 1 d . . . . .
C7 C 0.1961(2) 0.4027(2) 0.4969(2) 0.0209(5) Uani 1 1 d . . . . .
H7 H 0.173322 0.472148 0.454355 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2572(2) 0.1961(2) 0.6238(2) 0.0199(5) Uani 1 1 d . . . . .
C5 C 0.1310(2) 0.2268(2) 0.5806(2) 0.0240(5) Uani 1 1 d . . . . .
H5 H 0.066175 0.177474 0.593977 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2989(3) 0.0944(2) 0.6877(2) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.239932 0.040756 0.705315 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5101(2) 0.1525(2) 0.6978(2) 0.0232(5) Uani 1 1 d . . . . .
H1 H 0.596515 0.136827 0.723917 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4233(2) 0.0732(2) 0.7241(2) 0.0249(6) Uani 1 1 d . . . . .
H2 H 0.451043 0.005008 0.767091 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1027(2) 0.3274(2) 0.5197(2) 0.0247(5) Uani 1 1 d . . . . .
H6 H 0.017633 0.347487 0.491778 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7645(3) 0.3969(2) 0.8142(2) 0.0272(6) Uani 1 1 d . . . . .
H14A H 0.741667 0.317727 0.828947 0.041 Uiso 1 1 calc R U . . .
H14B H 0.793913 0.436041 0.891076 0.041 Uiso 1 1 calc R U . . .
H14C H 0.831028 0.396678 0.768349 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5486(2) 0.4700(2) 0.8154(2) 0.0282(6) Uani 1 1 d . . . . .
H15A H 0.479170 0.515325 0.770093 0.042 Uiso 1 1 calc R U . . .
H15B H 0.582377 0.508053 0.892025 0.042 Uiso 1 1 calc R U . . .
H15C H 0.518767 0.393296 0.830609 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7705(3) 0.2265(2) 0.5267(3) 0.0331(6) Uani 1 1 d . . . . .
H11A H 0.833819 0.271368 0.581099 0.050 Uiso 1 1 calc R U . . .
H11B H 0.808063 0.190560 0.464855 0.050 Uiso 1 1 calc R U . . .
H11C H 0.737706 0.166817 0.572452 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5678(3) 0.2372(2) 0.3784(2) 0.0325(6) Uani 1 1 d . . . . .
H12A H 0.533336 0.176486 0.421480 0.049 Uiso 1 1 calc R U . . .
H12B H 0.607862 0.202704 0.317485 0.049 Uiso 1 1 calc R U . . .
H12C H 0.500484 0.288237 0.339271 0.049 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 O1 1.9510(16) . ?
Ga1 O1 2.2730(15) 3_666 ?
Ga1 N1 2.2157(19) . ?
Ga1 C13 1.987(2) . ?
Ga1 C10 1.982(2) . ?
O1 C8 1.327(3) . ?
N1 C9 1.361(3) . ?
N1 C1 1.325(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.529(4) . ?
C13 C15 1.528(3) . ?
C8 C9 1.432(3) . ?
C8 C7 1.377(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.535(4) . ?
C10 C12 1.523(4) . ?
C9 C4 1.415(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.412(3) . ?
C4 C5 1.414(4) . ?
C4 C3 1.416(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.363(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(4) . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
O1 Ga1 O1 70.21(7) . 3_666 ?
O1 Ga1 N1 78.05(7) . . ?
O1 Ga1 C13 111.42(9) . . ?
O1 Ga1 C10 114.42(9) . . ?
N1 Ga1 O1 148.23(7) . 3_666 ?
C13 Ga1 O1 94.09(8) . 3_666 ?
C13 Ga1 N1 98.94(8) . . ?
C10 Ga1 O1 93.16(8) . 3_666 ?
C10 Ga1 N1 98.56(8) . . ?
C10 Ga1 C13 133.31(10) . . ?
Ga1 O1 Ga1 109.79(7) . 3_666 ?
C8 O1 Ga1 130.91(15) . 3_666 ?
C8 O1 Ga1 119.30(14) . . ?
C9 N1 Ga1 109.60(15) . . ?
C1 N1 Ga1 131.78(17) . . ?
C1 N1 C9 118.6(2) . . ?
Ga1 C13 H13 107.0 . . ?
C14 C13 Ga1 113.34(17) . . ?
C14 C13 H13 107.0 . . ?
C15 C13 Ga1 111.24(17) . . ?
C15 C13 H13 107.0 . . ?
C15 C13 C14 111.0(2) . . ?
O1 C8 C9 117.0(2) . . ?
O1 C8 C7 124.3(2) . . ?
C7 C8 C9 118.6(2) . . ?
Ga1 C10 H10 107.2 . . ?
C11 C10 Ga1 113.87(17) . . ?
C11 C10 H10 107.2 . . ?
C12 C10 Ga1 111.39(17) . . ?
C12 C10 H10 107.2 . . ?
C12 C10 C11 109.6(2) . . ?
N1 C9 C8 116.0(2) . . ?
N1 C9 C4 123.2(2) . . ?
C4 C9 C8 120.8(2) . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C9 C4 C3 116.0(2) . . ?
C5 C4 C9 118.7(2) . . ?
C5 C4 C3 125.3(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
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 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 O1 C8 C9 178.38(14) 3_666 . . . ?
Ga1 O1 C8 C9 -1.6(3) . . . . ?
Ga1 O1 C8 C7 178.74(18) . . . . ?
Ga1 O1 C8 C7 -1.2(3) 3_666 . . . ?
Ga1 N1 C9 C8 1.0(2) . . . . ?
Ga1 N1 C9 C4 -179.60(18) . . . . ?
Ga1 N1 C1 C2 179.57(18) . . . . ?
O1 C8 C9 N1 0.3(3) . . . . ?
O1 C8 C9 C4 -179.2(2) . . . . ?
O1 C8 C7 C6 179.0(2) . . . . ?
N1 C9 C4 C5 -179.2(2) . . . . ?
N1 C9 C4 C3 -0.1(3) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
C8 C9 C4 C5 0.2(3) . . . . ?
C8 C9 C4 C3 179.4(2) . . . . ?
C8 C7 C6 C5 0.1(4) . . . . ?
C9 N1 C1 C2 0.4(3) . . . . ?
C9 C8 C7 C6 -0.6(3) . . . . ?
C9 C4 C5 C6 -0.7(3) . . . . ?
C9 C4 C3 C2 0.3(3) . . . . ?
C7 C8 C9 N1 179.9(2) . . . . ?
C7 C8 C9 C4 0.5(3) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
C5 C4 C3 C2 179.4(2) . . . . ?
C3 C4 C5 C6 -179.8(2) . . . . ?
C1 N1 C9 C8 -179.7(2) . . . . ?
C1 N1 C9 C4 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.752
####################################################################### 
# 
# 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_gaet28q_auto
_database_code_depnum_ccdc_archive 'CCDC 2235062'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Diethylgallium 8-hydroxyquinolinolate'
_chemical_formula_moiety         '2(C13 H16 Ga N O)'
_chemical_formula_sum            'C26 H32 Ga2 N2 O2'
_chemical_formula_weight         543.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ga C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.9300(4)
_cell_length_b                   10.5992(4)
_cell_length_c                   12.2053(3)
_cell_angle_alpha                91.428(2)
_cell_angle_beta                 103.785(3)
_cell_angle_gamma                101.757(3)
_cell_volume                     1217.78(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8119
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.3660
_cell_measurement_theta_min      4.6600
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15501
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.354
_diffrn_reflns_theta_min         3.740
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -61.00   0.50    1.00    --  -47.74 -75.00 -62.00   52
  2  ω     36.00 106.00   0.50    1.00    --   47.74  75.00  64.00  140
  3  ω    -24.00  59.00   0.50    1.00    --   47.74 -75.00 -62.00  166
  4  ω   -111.00 -73.00   0.50    4.00    --  -91.75 -75.00 -62.00   76
  5  ω    -67.00 -41.00   0.50    4.00    --  -91.75  75.00  64.00   52
  6  ω   -146.00-117.00   0.50    4.00    --  -91.75 -75.00 -62.00   58
  7  ω     93.00 178.00   0.50    4.00    --  113.25  75.00  64.00  170
  8  ω     55.00  82.00   0.50    4.00    --  113.25 -75.00 -62.00   54
  9  ω    -68.00  22.00   0.50    1.00    --  -47.74  75.00  64.00  180
 10  ω   -117.00 -74.00   0.50    1.00    --  -47.74-125.00   0.00   86
 11  ω   -117.00 -76.00   0.50    1.00    --  -47.74-125.00  90.00   82
 12  ω     37.00  91.00   0.50    1.00    --   47.74-125.00  60.00  108
 13  ω      0.00  36.00   0.50    1.00    --   47.74 -99.00-120.00   72
 14  ω     55.00  81.00   0.50    1.00    --   47.74 -99.00-120.00   52
 15  ω     45.00  91.00   0.50    1.00    --   47.74-125.00 -30.00   92
 16  ω    -67.00 -25.00   0.50    4.00    --  -91.75  45.00 -90.00   84
 17  ω    -68.00 -17.00   0.50    4.00    --  -91.75  30.00-120.00  102
 18  ω     43.00  81.00   0.50    4.00    --  113.25-125.00 -60.00   76
 19  ω     78.00 106.00   0.50    4.00    --  113.25 -94.00   0.00   56
 20  ω     44.00  69.00   0.50    4.00    --  113.25 -45.00 150.00   50
 21  ω     63.00 106.00   0.50    4.00    --  113.25 -94.00 120.00   86
 22  ω     43.00  74.00   0.50    4.00    --  113.25 -45.00-180.00   62
 23  ω     42.00  74.00   0.50    4.00    --  113.25 -94.00   0.00   64
 24  ω    125.00 162.00   0.50    4.00    --  113.25  15.00   0.00   74
 25  ω     49.00 105.00   0.50    4.00    --  113.25 -94.00-150.00  112
 26  ω     46.00  72.00   0.50    4.00    --  113.25 -94.00 -90.00   52
 27  ω     45.00  73.00   0.50    4.00    --  113.25 -45.00 -30.00   56
 28  ω    107.00 177.00   0.50    4.00    --  113.25  30.00 150.00  140
 29  ω     77.00 103.00   0.50    4.00    --  113.25 -94.00 -90.00   52
 30  ω     39.00  65.00   0.50    4.00    --  113.25 -30.00 -90.00   52
 31  ω     43.00 105.00   0.50    4.00    --  113.25 -94.00 150.00  124
 32  ω     96.00 178.00   0.50    4.00    --  113.25 125.00-180.00  164
 33  ω     39.00  93.00   0.50    4.00    --  113.25 -15.00-120.00  108
 34  ω     50.00 104.00   0.50    4.00    --  113.25 -94.00 -60.00  108
 35  ω     44.00  70.00   0.50    4.00    --  113.25 -45.00 120.00   52
 36  ω     66.00 101.00   0.50    4.00    --  113.25 -94.00  60.00   70
 37  ω     93.00 156.00   0.50    4.00    --  113.25  77.00   0.00  126
 38  ω     78.00 103.00   0.50    4.00    --  113.25 -94.00 -30.00   50
 39  ω     73.00 100.00   0.50    4.00    --  113.25-125.00 150.00   54
 40  ω    130.00 170.00   0.50    4.00    --  113.25  45.00 -90.00   80
 41  ω     74.00 105.00   0.50    4.00    --  113.25 -94.00-120.00   62
 42  ω     46.00  72.00   0.50    4.00    --  113.25-125.00 150.00   52
 43  ω    115.00 178.00   0.50    4.00    --  113.25  45.00  30.00  126
 44  ω     49.00  75.00   0.50    4.00    --  113.25 -45.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0140547000
_diffrn_orient_matrix_UB_12      0.0699274000
_diffrn_orient_matrix_UB_13      0.1075634000
_diffrn_orient_matrix_UB_21      0.1362723000
_diffrn_orient_matrix_UB_22      0.1010312000
_diffrn_orient_matrix_UB_23      0.0016923000
_diffrn_orient_matrix_UB_31      -0.0894353000
_diffrn_orient_matrix_UB_32      0.0841199000
_diffrn_orient_matrix_UB_33      -0.0736171000
_diffrn_oxdiff_digest_frames     
;
01fe4e55a23c72d5eaf462953d13b7845a03786fd10
;
_diffrn_oxdiff_digest_hkl        
;
01447e19e12079cf3392936e317ed48781b731
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4464
_reflns_number_total             5122
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.063
_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)+(0.1120P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1467
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C23(H23A,H23B), C25(H25A,H25B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C7(H7), C14(H14), C5(H5), C15(H15), C3(H3), C16(H16), C1(H1),
 C6(H6), C19(H19), C2(H2), C18(H18)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C26(H26A,H26B,
 H26C)
;
_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 0.05855(3) -0.02831(3) 0.63830(3) 0.02174(14) Uani 1 1 d . . . . .
Ga2 Ga 0.49230(3) 0.53613(3) 0.86269(3) 0.02336(14) Uani 1 1 d . . . . .
O1 O 0.1276(2) 0.04452(19) 0.51162(15) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.6025(2) 0.4587(2) 0.98785(16) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.6640(3) 0.4952(2) 0.79045(19) 0.0253(5) Uani 1 1 d . . . . .
N1 N 0.2889(3) 0.0292(2) 0.71324(19) 0.0239(5) Uani 1 1 d . . . . .
C8 C 0.2672(3) 0.0869(2) 0.5256(2) 0.0223(5) Uani 1 1 d . . . . .
C22 C 0.7510(3) 0.4358(2) 0.8668(2) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.5056(3) 0.1248(3) 0.6581(2) 0.0251(5) Uani 1 1 d . . . . .
C21 C 0.7152(3) 0.4171(3) 0.9724(2) 0.0233(5) Uani 1 1 d . . . . .
C9 C 0.3563(3) 0.0804(2) 0.6345(2) 0.0217(5) Uani 1 1 d . . . . .
C17 C 0.8711(3) 0.3986(3) 0.8443(2) 0.0251(5) Uani 1 1 d . . . . .
C12 C -0.0062(3) 0.0847(3) 0.7368(2) 0.0248(5) Uani 1 1 d . . . . .
H12A H 0.0662 0.1661 0.7603 0.030 Uiso 1 1 calc R . . . .
H12B H -0.0956 0.1066 0.6945 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7981(3) 0.3561(3) 1.0522(2) 0.0260(5) Uani 1 1 d . . . . .
H20 H 0.7747 0.3399 1.1223 0.031 Uiso 1 1 calc R . . . .
C7 C 0.3301(3) 0.1360(3) 0.4423(2) 0.0265(5) Uani 1 1 d . . . . .
H7 H 0.2731 0.1414 0.3688 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6941(3) 0.5185(3) 0.6919(2) 0.0284(6) Uani 1 1 d . . . . .
H14 H 0.6342 0.5600 0.6389 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5665(3) 0.1740(3) 0.5703(3) 0.0289(6) Uani 1 1 d . . . . .
H5 H 0.6664 0.2035 0.5836 0.035 Uiso 1 1 calc R . . . .
C23 C 0.5502(3) 0.7265(3) 0.8659(3) 0.0296(6) Uani 1 1 d . . . . .
H23A H 0.5571 0.7509 0.7894 0.035 Uiso 1 1 calc R . . . .
H23B H 0.4761 0.7657 0.8860 0.035 Uiso 1 1 calc R . . . .
C15 C 0.8113(3) 0.4842(3) 0.6625(2) 0.0295(6) Uani 1 1 d . . . . .
H15 H 0.8294 0.5021 0.5909 0.035 Uiso 1 1 calc R . . . .
C3 C 0.5842(3) 0.1152(3) 0.7698(3) 0.0312(6) Uani 1 1 d . . . . .
H3 H 0.6846 0.1440 0.7902 0.037 Uiso 1 1 calc R . . . .
C16 C 0.8990(3) 0.4248(3) 0.7379(2) 0.0275(6) Uani 1 1 d . . . . .
H16 H 0.9784 0.4012 0.7189 0.033 Uiso 1 1 calc R . . . .
C1 C 0.3659(3) 0.0208(3) 0.8166(2) 0.0294(6) Uani 1 1 d . . . . .
H1 H 0.3191 -0.0158 0.8714 0.035 Uiso 1 1 calc R . . . .
C24 C 0.6918(4) 0.7812(3) 0.9500(3) 0.0365(7) Uani 1 1 d . . . . .
H24A H 0.6841 0.7618 1.0266 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.7170 0.8750 0.9463 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.7655 0.7420 0.9311 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.4791(3) 0.1785(3) 0.4654(3) 0.0306(6) Uani 1 1 d . . . . .
H6 H 0.5202 0.2113 0.4064 0.037 Uiso 1 1 calc R . . . .
C19 C 0.9184(3) 0.3177(3) 1.0292(3) 0.0287(6) Uani 1 1 d . . . . .
H19 H 0.9748 0.2765 1.0851 0.034 Uiso 1 1 calc R . . . .
C25 C 0.3285(3) 0.4104(3) 0.7673(2) 0.0320(6) Uani 1 1 d . . . . .
H25A H 0.3407 0.3221 0.7847 0.038 Uiso 1 1 calc R . . . .
H25B H 0.2412 0.4222 0.7882 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5146(3) 0.0642(3) 0.8479(3) 0.0340(6) Uani 1 1 d . . . . .
H2 H 0.5663 0.0580 0.9231 0.041 Uiso 1 1 calc R . . . .
C10 C 0.0383(3) -0.2172(3) 0.6425(2) 0.0285(6) Uani 1 1 d . . . . .
H10A H 0.0840 -0.2362 0.7198 0.034 Uiso 1 1 calc R . . . .
H10B H -0.0639 -0.2581 0.6269 0.034 Uiso 1 1 calc R . . . .
C13 C -0.0308(4) 0.0159(3) 0.8424(3) 0.0329(6) Uani 1 1 d . . . . .
H13A H -0.1030 -0.0643 0.8189 0.049 Uiso 1 1 calc GR . . . .
H13B H -0.0633 0.0726 0.8904 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.0583 -0.0042 0.8848 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.9554(3) 0.3384(3) 0.9288(2) 0.0275(6) Uani 1 1 d . . . . .
H18 H 1.0368 0.3126 0.9159 0.033 Uiso 1 1 calc R . . . .
C11 C 0.1024(5) -0.2784(4) 0.5588(4) 0.0475(9) Uani 1 1 d . . . . .
H11A H 0.0566 -0.2618 0.4817 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.0874 -0.3718 0.5658 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.2044 -0.2409 0.5751 0.071 Uiso 1 1 calc GR . . . .
C26 C 0.3071(4) 0.4202(4) 0.6402(3) 0.0435(8) Uani 1 1 d . . . . .
H26A H 0.2995 0.5084 0.6220 0.065 Uiso 1 1 calc GR . . . .
H26B H 0.2199 0.3594 0.6001 0.065 Uiso 1 1 calc GR . . . .
H26C H 0.3883 0.3992 0.6168 0.065 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 O1 1.9510(19) . ?
Ga1 O1 2.2447(18) 2_556 ?
Ga1 N1 2.202(2) . ?
Ga1 C12 1.976(3) . ?
Ga1 C10 1.974(3) . ?
Ga2 O2 2.248(2) 2_667 ?
Ga2 O2 1.9588(19) . ?
Ga2 N2 2.207(3) . ?
Ga2 C23 1.979(3) . ?
Ga2 C25 1.979(3) . ?
O1 Ga1 2.2447(18) 2_556 ?
O1 C8 1.335(3) . ?
O2 Ga2 2.248(2) 2_667 ?
O2 C21 1.334(3) . ?
N2 C22 1.370(3) . ?
N2 C14 1.324(4) . ?
N1 C9 1.360(4) . ?
N1 C1 1.325(4) . ?
C8 C9 1.423(4) . ?
C8 C7 1.376(4) . ?
C22 C21 1.424(4) . ?
C22 C17 1.412(4) . ?
C4 C9 1.417(4) . ?
C4 C5 1.411(4) . ?
C4 C3 1.418(4) . ?
C21 C20 1.382(4) . ?
C17 C16 1.413(4) . ?
C17 C18 1.418(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.541(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.422(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.412(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.408(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.366(5) . ?
C16 H16 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.408(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.371(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(4) . ?
C2 H2 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O1 Ga1 O1 71.50(9) . 2_556 ?
O1 Ga1 N1 78.18(8) . . ?
O1 Ga1 C12 118.71(10) . . ?
O1 Ga1 C10 114.73(11) . . ?
N1 Ga1 O1 149.67(8) . 2_556 ?
C12 Ga1 O1 96.21(10) . 2_556 ?
C12 Ga1 N1 98.99(10) . . ?
C10 Ga1 O1 93.83(10) . 2_556 ?
C10 Ga1 N1 98.12(11) . . ?
C10 Ga1 C12 126.08(12) . . ?
O2 Ga2 O2 70.86(9) . 2_667 ?
O2 Ga2 N2 78.46(9) . . ?
O2 Ga2 C23 114.63(11) . . ?
O2 Ga2 C25 113.05(11) . . ?
N2 Ga2 O2 149.12(8) . 2_667 ?
C23 Ga2 O2 94.01(11) . 2_667 ?
C23 Ga2 N2 95.66(11) . . ?
C25 Ga2 O2 95.10(11) . 2_667 ?
C25 Ga2 N2 100.01(11) . . ?
C25 Ga2 C23 131.83(13) . . ?
Ga1 O1 Ga1 108.50(9) . 2_556 ?
C8 O1 Ga1 118.68(16) . . ?
C8 O1 Ga1 132.74(16) . 2_556 ?
Ga2 O2 Ga2 109.14(9) . 2_667 ?
C21 O2 Ga2 118.28(17) . . ?
C21 O2 Ga2 132.56(16) . 2_667 ?
C22 N2 Ga2 109.69(18) . . ?
C14 N2 Ga2 131.8(2) . . ?
C14 N2 C22 118.5(3) . . ?
C9 N1 Ga1 110.06(17) . . ?
C1 N1 Ga1 131.2(2) . . ?
C1 N1 C9 118.7(2) . . ?
O1 C8 C9 117.3(2) . . ?
O1 C8 C7 124.6(2) . . ?
C7 C8 C9 118.1(2) . . ?
N2 C22 C21 115.7(2) . . ?
N2 C22 C17 122.6(3) . . ?
C17 C22 C21 121.7(2) . . ?
C9 C4 C3 116.8(3) . . ?
C5 C4 C9 118.8(2) . . ?
C5 C4 C3 124.4(3) . . ?
O2 C21 C22 117.8(2) . . ?
O2 C21 C20 123.9(3) . . ?
C20 C21 C22 118.3(3) . . ?
N1 C9 C8 115.7(2) . . ?
N1 C9 C4 122.8(2) . . ?
C4 C9 C8 121.5(3) . . ?
C22 C17 C16 117.1(3) . . ?
C22 C17 C18 118.5(3) . . ?
C16 C17 C18 124.4(3) . . ?
Ga1 C12 H12A 109.6 . . ?
Ga1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 Ga1 110.12(19) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
N2 C14 H14 118.7 . . ?
N2 C14 C15 122.5(3) . . ?
C15 C14 H14 118.7 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
Ga2 C23 H23A 109.0 . . ?
Ga2 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 Ga2 112.8(2) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C6 H6 118.9 . . ?
C5 C6 C7 122.3(3) . . ?
C5 C6 H6 118.9 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 122.0(3) . . ?
C18 C19 H19 119.0 . . ?
Ga2 C25 H25A 108.5 . . ?
Ga2 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 Ga2 115.1(2) . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
Ga1 C10 H10A 108.6 . . ?
Ga1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 Ga1 114.5(2) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.719
_oxdiff_exptl_absorpt_empirical_full_min 0.653
####################################################################### 
# 
# 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_gahex28q_autored
_database_code_depnum_ccdc_archive 'CCDC 2235064'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Dihexylgallium 8-hydroxyquinolinolate'
_chemical_formula_moiety         'C21 H32 Ga N O'
_chemical_formula_sum            'C21 H32 Ga N O'
_chemical_formula_weight         384.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ga C H N O'
_chemical_oxdiff_usercomment     'hexyl oil crystals '
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'
O O 0.0106 0.0060 '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/n 1'
_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                   14.7681(7)
_cell_length_b                   9.5219(4)
_cell_length_c                   15.2319(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.766(6)
_cell_angle_gamma                90
_cell_volume                     2015.72(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8645
_cell_measurement_temperature    122.99(11)
_cell_measurement_theta_max      32.2730
_cell_measurement_theta_min      3.4740
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21756
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  77.00   0.50    5.00    --    8.87-158.00  91.00   94
  2  ω    -64.00  -3.00   0.50    5.00    --    8.87 -38.00 -90.00  122
  3  ω      5.00  56.00   0.50    5.00    --    8.87  57.00 -90.00  102
  4  ω     25.00  83.00   0.50    5.00    --    8.87  19.00  30.00  116
  5  ω    -23.00  24.00   0.50    5.00    --   -9.03 -99.00  60.00   94
  6  ω    -21.00  64.00   0.50    5.00    --   -9.03  38.00-180.00  170
  7  ω    -10.00  16.00   0.50    5.00    --   -9.03  38.00  30.00   52
  8  ω    -22.00   9.00   0.50    5.00    --   -9.03 -99.00-180.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0306934000
_diffrn_orient_matrix_UB_12      -0.0225489000
_diffrn_orient_matrix_UB_13      -0.0243718000
_diffrn_orient_matrix_UB_21      0.0039720000
_diffrn_orient_matrix_UB_22      0.0702680000
_diffrn_orient_matrix_UB_23      -0.0138298000
_diffrn_orient_matrix_UB_31      0.0405786000
_diffrn_orient_matrix_UB_32      0.0102261000
_diffrn_orient_matrix_UB_33      0.0407485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3189
_reflns_number_total             3959
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.045
_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)+(0.0697P)²+0.8968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1291
_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 Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C10(H10A,H10B), C18(H18A,H18B), C16(H16A,H16B), C11(H11A,
 H11B), C19(H19A,H19B), C12(H12A,H12B), C20(H20A,H20B), C13(H13A,H13B),
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C1(H1), C3(H3), C2(H2), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C15(H15A,H15B,H15C)
;
_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 0.44335(2) 0.39038(3) 0.40630(2) 0.03001(15) Uani 1 1 d . . . . .
O1 O 0.42047(13) 0.5563(2) 0.47170(13) 0.0311(5) Uani 1 1 d . . . . .
N1 N 0.28988(17) 0.4342(3) 0.32991(17) 0.0308(5) Uani 1 1 d . . . . .
C8 C 0.3309(2) 0.6041(3) 0.4497(2) 0.0281(6) Uani 1 1 d . . . . .
C17 C 0.3875(2) 0.2333(3) 0.5446(2) 0.0336(7) Uani 1 1 d . . . . .
H17A H 0.440076 0.278452 0.595356 0.040 Uiso 1 1 calc R U . . .
H17B H 0.332356 0.299029 0.525951 0.040 Uiso 1 1 calc R U . . .
C9 C 0.25931(19) 0.5396(3) 0.37293(19) 0.0269(6) Uani 1 1 d . . . . .
C10 C 0.4995(2) 0.4325(3) 0.3094(2) 0.0330(6) Uani 1 1 d . . . . .
H10A H 0.563410 0.475834 0.339692 0.040 Uiso 1 1 calc R U . . .
H10B H 0.509770 0.342747 0.281365 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1622(2) 0.5849(3) 0.3432(2) 0.0301(6) Uani 1 1 d . . . . .
C18 C 0.3575(2) 0.1010(3) 0.5826(2) 0.0362(7) Uani 1 1 d . . . . .
H18A H 0.410354 0.031508 0.596719 0.043 Uiso 1 1 calc R U . . .
H18B H 0.300664 0.060034 0.534226 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4212(2) 0.2119(3) 0.4619(2) 0.0338(7) Uani 1 1 d . . . . .
H16A H 0.372348 0.156455 0.413703 0.041 Uiso 1 1 calc R U . . .
H16B H 0.481730 0.157028 0.482267 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3034(2) 0.7105(3) 0.4963(2) 0.0330(7) Uani 1 1 d . . . . .
H7 H 0.349614 0.754546 0.548149 0.040 Uiso 1 1 calc R U . . .
C1 C 0.2276(2) 0.3737(3) 0.2561(2) 0.0335(7) Uani 1 1 d . . . . .
H1 H 0.249237 0.299854 0.226155 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0983(2) 0.5173(3) 0.2634(2) 0.0347(7) Uani 1 1 d . . . . .
H3 H 0.032551 0.544272 0.240101 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1307(2) 0.4143(3) 0.2203(2) 0.0369(7) Uani 1 1 d . . . . .
H2 H 0.088100 0.369954 0.166221 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4405(2) 0.5292(3) 0.2312(2) 0.0397(7) Uani 1 1 d . . . . .
H11A H 0.379967 0.480589 0.195704 0.048 Uiso 1 1 calc R U . . .
H11B H 0.423153 0.614065 0.259556 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1376(2) 0.6943(3) 0.3934(2) 0.0345(7) Uani 1 1 d . . . . .
H5 H 0.072894 0.726085 0.375704 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2065(2) 0.7541(3) 0.4670(2) 0.0369(7) Uani 1 1 d . . . . .
H6 H 0.188736 0.827936 0.499924 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3330(3) 0.1283(4) 0.6703(3) 0.0441(8) Uani 1 1 d . . . . .
H19A H 0.393098 0.153384 0.721181 0.053 Uiso 1 1 calc R U . . .
H19B H 0.289925 0.211016 0.658970 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4891(3) 0.5747(4) 0.1642(2) 0.0463(8) Uani 1 1 d . . . . .
H12A H 0.503592 0.490887 0.132931 0.056 Uiso 1 1 calc R U . . .
H12B H 0.550857 0.620699 0.199321 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2857(3) 0.0098(4) 0.7040(3) 0.0517(9) Uani 1 1 d . . . . .
H20A H 0.330951 -0.070243 0.722693 0.062 Uiso 1 1 calc R U . . .
H20B H 0.228265 -0.022014 0.652166 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2555(3) 0.0532(5) 0.7862(3) 0.0610(10) Uani 1 1 d . . . . .
H21A H 0.210357 0.132018 0.767798 0.092 Uiso 1 1 calc R U . . .
H21B H 0.312453 0.081771 0.838343 0.092 Uiso 1 1 calc R U . . .
H21C H 0.224351 -0.026249 0.805357 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4270(3) 0.6775(5) 0.0894(3) 0.0577(10) Uani 1 1 d . . . . .
H13A H 0.370652 0.625956 0.047635 0.069 Uiso 1 1 calc R U . . .
H13B H 0.402553 0.752087 0.120859 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4778(3) 0.7437(5) 0.0327(3) 0.0701(12) Uani 1 1 d . . . . .
H14A H 0.501197 0.669763 -0.000094 0.084 Uiso 1 1 calc R U . . .
H14B H 0.534505 0.794897 0.074050 0.084 Uiso 1 1 calc R U . . .
C15 C 0.4141(3) 0.8452(5) -0.0389(3) 0.0694(12) Uani 1 1 d . . . . .
H15A H 0.365807 0.792307 -0.087877 0.104 Uiso 1 1 calc R U . . .
H15B H 0.453747 0.900140 -0.066544 0.104 Uiso 1 1 calc R U . . .
H15C H 0.381851 0.908650 -0.008221 0.104 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 O1 1.957(2) . ?
Ga1 O1 2.2864(18) 3_666 ?
Ga1 N1 2.209(2) . ?
Ga1 C10 1.962(3) . ?
Ga1 C16 1.975(3) . ?
O1 C8 1.330(3) . ?
N1 C9 1.356(4) . ?
N1 C1 1.320(4) . ?
C8 C9 1.423(4) . ?
C8 C7 1.375(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.514(4) . ?
C17 C16 1.516(4) . ?
C9 C4 1.417(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.525(4) . ?
C4 C3 1.417(4) . ?
C4 C5 1.410(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.410(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.403(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.354(5) . ?
C2 H2 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.495(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.359(4) . ?
C6 H6 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.505(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.546(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.465(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O1 Ga1 O1 70.29(8) . 3_666 ?
O1 Ga1 N1 78.04(8) . . ?
O1 Ga1 C10 114.04(11) . . ?
O1 Ga1 C16 113.22(11) . . ?
N1 Ga1 O1 148.19(9) . 3_666 ?
C10 Ga1 O1 94.97(10) . 3_666 ?
C10 Ga1 N1 100.62(11) . . ?
C10 Ga1 C16 132.18(13) . . ?
C16 Ga1 O1 94.04(10) . 3_666 ?
C16 Ga1 N1 95.69(11) . . ?
Ga1 O1 Ga1 109.71(8) . 3_666 ?
C8 O1 Ga1 118.44(17) . . ?
C8 O1 Ga1 130.93(18) . 3_666 ?
C9 N1 Ga1 109.57(17) . . ?
C1 N1 Ga1 131.4(2) . . ?
C1 N1 C9 119.0(3) . . ?
O1 C8 C9 117.3(3) . . ?
O1 C8 C7 124.4(3) . . ?
C7 C8 C9 118.3(3) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C18 C17 C16 115.3(3) . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
N1 C9 C8 116.1(2) . . ?
N1 C9 C4 122.5(3) . . ?
C4 C9 C8 121.4(3) . . ?
Ga1 C10 H10A 108.3 . . ?
Ga1 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 Ga1 115.9(2) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C3 C4 C9 116.3(3) . . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 C3 125.5(3) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19 112.4(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
Ga1 C16 H16A 109.0 . . ?
Ga1 C16 H16B 109.0 . . ?
C17 C16 Ga1 112.9(2) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(3) . . ?
C2 C1 H1 118.8 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C10 115.5(3) . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C7 C6 H6 118.9 . . ?
C5 C6 C7 122.3(3) . . ?
C5 C6 H6 118.9 . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 C18 116.5(3) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.6(3) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C19 C20 C21 112.0(3) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
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 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.4(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.4(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 O1 C8 C9 -174.17(18) 3_666 . . . ?
Ga1 O1 C8 C9 -6.4(3) . . . . ?
Ga1 O1 C8 C7 5.5(4) 3_666 . . . ?
Ga1 O1 C8 C7 173.3(2) . . . . ?
Ga1 N1 C9 C8 4.8(3) . . . . ?
Ga1 N1 C9 C4 -175.9(2) . . . . ?
Ga1 N1 C1 C2 177.2(2) . . . . ?
Ga1 C10 C11 C12 172.8(2) . . . . ?
O1 C8 C9 N1 0.4(4) . . . . ?
O1 C8 C9 C4 -178.9(3) . . . . ?
O1 C8 C7 C6 179.6(3) . . . . ?
N1 C9 C4 C3 -2.1(4) . . . . ?
N1 C9 C4 C5 179.3(3) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
C8 C9 C4 C3 177.2(3) . . . . ?
C8 C9 C4 C5 -1.5(4) . . . . ?
C8 C7 C6 C5 0.1(5) . . . . ?
C17 C18 C19 C20 169.5(3) . . . . ?
C9 N1 C1 C2 0.0(5) . . . . ?
C9 C8 C7 C6 -0.7(4) . . . . ?
C9 C4 C3 C2 0.7(4) . . . . ?
C9 C4 C5 C6 0.9(4) . . . . ?
C10 C11 C12 C13 -177.5(3) . . . . ?
C4 C3 C2 C1 1.0(5) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C18 C17 C16 Ga1 172.7(2) . . . . ?
C18 C19 C20 C21 -174.4(3) . . . . ?
C16 C17 C18 C19 175.0(3) . . . . ?
C7 C8 C9 N1 -179.3(3) . . . . ?
C7 C8 C9 C4 1.4(4) . . . . ?
C1 N1 C9 C8 -177.5(3) . . . . ?
C1 N1 C9 C4 1.8(4) . . . . ?
C3 C4 C5 C6 -177.6(3) . . . . ?
C11 C12 C13 C14 169.9(4) . . . . ?
C5 C4 C3 C2 179.2(3) . . . . ?
C12 C13 C14 C15 -179.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.757
_oxdiff_exptl_absorpt_empirical_full_min 0.503
