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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jk_a5m_auto
_database_code_depnum_ccdc_archive 'CCDC 2150393'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'Gallium mono-methoxy bis-N-benzyl-N-phenylhydroxamate'
_chemical_formula_moiety         'C27 H23 Ga N2 O5'
_chemical_formula_sum            'C27 H23 Ga N2 O5'
_chemical_formula_weight         525.19
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5325(5)
_cell_length_b                   20.4336(8)
_cell_length_c                   11.6318(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.511(5)
_cell_angle_gamma                90
_cell_volume                     2498.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4930
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      32.2920
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18657
_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 whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21381
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_min         3.351
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_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 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  22.00   0.50   28.00    --    9.06 -16.00 138.00  164
  2  ω      4.00  29.00   0.50   28.00    --    9.06  16.00 -52.00   50
  3  ω    -22.00  25.00   0.50   28.00    --   -8.90 -99.00 -60.00   94
  4  ω    -23.00   5.00   0.50   28.00    --   -8.90 -99.00  30.00   56
  5  ω    -16.00  55.00   0.50   28.00    --   -8.90  38.00 -60.00  142
  6  ω    -64.00  22.00   0.50   28.00    --    9.06 -38.00  60.00  172
;
_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      -0.0614951000
_diffrn_orient_matrix_UB_12      -0.0056197000
_diffrn_orient_matrix_UB_13      -0.0263397000
_diffrn_orient_matrix_UB_21      0.0270099000
_diffrn_orient_matrix_UB_22      -0.0050191000
_diffrn_orient_matrix_UB_23      -0.0537951000
_diffrn_orient_matrix_UB_31      0.0061659000
_diffrn_orient_matrix_UB_32      -0.0338548000
_diffrn_orient_matrix_UB_33      0.0123496000
_diffrn_oxdiff_digest_frames     
;
01d351d4e2b5f85ef6d1db466844aa179900678fb6c
;
_diffrn_oxdiff_digest_hkl        
;
015ca5d80f69501c46b6462c8fa5d137394fd8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                3600
_reflns_number_total             4875
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0910
_refine_ls_restrained_S_all      1.185
_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)+(0.0241P)²+11.9550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1690
_refine_special_details          'Solvent Mask (Olex2)'
_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 Aromatic/amide H refined with riding coordinates:
 C6(H6), C22(H22), C23(H23), C2(H2), C5(H5), C4(H4), C11(H11), C24(H24),
 C10(H10), C3(H3), C15(H15), C26(H26), C19(H19), C9(H9), C13(H13), C16(H16),
 C12(H12), C17(H17), C25(H25), C18(H18)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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 0.39817(6) 0.52700(3) 0.41899(7) 0.0316(2) Uani 1 1 d . . . . .
O5 O 0.5134(3) 0.55301(18) 0.5515(4) 0.0354(11) Uani 1 1 d . . . . .
O3 O 0.2782(3) 0.48558(19) 0.3030(4) 0.0336(11) Uani 1 1 d . . . . .
O4 O 0.2815(3) 0.50641(19) 0.5428(4) 0.0329(10) Uani 1 1 d . . . . .
O1 O 0.3381(3) 0.61663(19) 0.3917(4) 0.0306(10) Uani 1 1 d . . . . .
O2 O 0.4860(3) 0.5508(2) 0.2715(4) 0.0361(11) Uani 1 1 d . . . . .
N2 N 0.2018(4) 0.4538(2) 0.3731(5) 0.0337(13) Uani 1 1 d . . . . .
N1 N 0.3871(5) 0.6445(2) 0.2915(5) 0.0354(13) Uani 1 1 d . . . . .
C20 C 0.2035(5) 0.4652(3) 0.4948(6) 0.0284(14) Uani 1 1 d . . . . .
C7 C 0.4627(5) 0.6107(3) 0.2330(5) 0.0262(14) Uani 1 1 d . . . . .
C14 C 0.1294(5) 0.4070(3) 0.3021(6) 0.0344(16) Uani 1 1 d . . . . .
C21 C 0.1276(5) 0.4343(3) 0.5860(6) 0.0320(15) Uani 1 1 d . . . . .
C1 C 0.3413(5) 0.7081(3) 0.2530(6) 0.0286(14) Uani 1 1 d . . . . .
C8 C 0.5283(5) 0.6351(3) 0.1273(6) 0.0336(16) Uani 1 1 d . . . . .
C6 C 0.2764(5) 0.7145(3) 0.1401(6) 0.0357(16) Uani 1 1 d . . . . .
H6 H 0.2633 0.6774 0.0918 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0118(5) 0.4221(3) 0.5561(6) 0.0348(16) Uani 1 1 d . . . . .
H22 H -0.0254 0.4301 0.4809 0.042 Uiso 1 1 calc R . . . .
C23 C -0.0561(6) 0.3952(3) 0.6470(7) 0.045(2) Uani 1 1 d . . . . .
H23 H -0.1434 0.3859 0.6291 0.055 Uiso 1 1 calc R . . . .
C2 C 0.3627(6) 0.7612(3) 0.3307(6) 0.0374(16) Uani 1 1 d . . . . .
H2 H 0.4047 0.7552 0.4045 0.045 Uiso 1 1 calc R . . . .
C5 C 0.2339(6) 0.7752(3) 0.1038(7) 0.0416(17) Uani 1 1 d . . . . .
H5 H 0.1916 0.7812 0.0301 0.050 Uiso 1 1 calc R . . . .
C4 C 0.2557(6) 0.8285(3) 0.1809(7) 0.0437(18) Uani 1 1 d . . . . .
H4 H 0.2270 0.8707 0.1572 0.052 Uiso 1 1 calc R . . . .
C11 C 0.6633(6) 0.6727(4) -0.0675(8) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.7086 0.6879 -0.1304 0.064 Uiso 1 1 calc R . . . .
C24 C -0.0075(6) 0.3802(3) 0.7656(8) 0.052(2) Uani 1 1 d . . . . .
H24 H -0.0616 0.3610 0.8187 0.063 Uiso 1 1 calc R . . . .
C10 C 0.6454(6) 0.7147(4) 0.0304(8) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.6805 0.7575 0.0289 0.065 Uiso 1 1 calc R . . . .
C3 C 0.3199(6) 0.8214(3) 0.2943(7) 0.0467(19) Uani 1 1 d . . . . .
H3 H 0.3322 0.8584 0.3430 0.056 Uiso 1 1 calc R . . . .
C15 C 0.0614(6) 0.4291(4) 0.1983(7) 0.0478(19) Uani 1 1 d . . . . .
H15 H 0.0621 0.4741 0.1776 0.057 Uiso 1 1 calc R . . . .
C26 C 0.1761(6) 0.4195(4) 0.7050(7) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.2634 0.4288 0.7230 0.062 Uiso 1 1 calc R . . . .
C27 C 0.5508(7) 0.6174(4) 0.5664(8) 0.059(2) Uani 1 1 d . . . . .
H27A H 0.6025 0.6305 0.5031 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.6010 0.6219 0.6397 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.4754 0.6455 0.5670 0.089 Uiso 1 1 calc GR . . . .
C19 C 0.1311(6) 0.3418(3) 0.3348(8) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.1755 0.3279 0.4041 0.066 Uiso 1 1 calc R . . . .
C9 C 0.5782(6) 0.6965(3) 0.1301(7) 0.0432(18) Uani 1 1 d . . . . .
H9 H 0.5694 0.7254 0.1931 0.052 Uiso 1 1 calc R . . . .
C13 C 0.5488(7) 0.5940(4) 0.0294(7) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.5151 0.5509 0.0300 0.066 Uiso 1 1 calc R . . . .
C16 C -0.0055(7) 0.3838(5) 0.1284(8) 0.070(3) Uani 1 1 d . . . . .
H16 H -0.0526 0.3972 0.0602 0.085 Uiso 1 1 calc R . . . .
C12 C 0.6153(8) 0.6127(4) -0.0678(8) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.6251 0.5836 -0.1304 0.076 Uiso 1 1 calc R . . . .
C17 C -0.0012(8) 0.3193(6) 0.1612(11) 0.086(4) Uani 1 1 d . . . . .
H17 H -0.0451 0.2879 0.1134 0.103 Uiso 1 1 calc R . . . .
C25 C 0.1072(7) 0.3931(4) 0.7958(8) 0.062(2) Uani 1 1 d . . . . .
H25 H 0.1437 0.3859 0.8715 0.074 Uiso 1 1 calc R . . . .
C18 C 0.0658(7) 0.2975(4) 0.2630(11) 0.078(3) Uani 1 1 d . . . . .
H18 H 0.0662 0.2524 0.2823 0.094 Uiso 1 1 calc R . . . .


_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 Ga1 2.9791(14) 3_666 ?
Ga1 O5 1.902(4) 3_666 ?
Ga1 O5 1.975(4) . ?
Ga1 O3 1.981(4) . ?
Ga1 O4 1.994(4) . ?
Ga1 O1 1.957(4) . ?
Ga1 O2 2.057(4) . ?
O5 Ga1 1.902(4) 3_666 ?
O5 C27 1.382(8) . ?
O3 N2 1.347(6) . ?
O4 C20 1.280(7) . ?
O1 N1 1.423(7) . ?
O2 C7 1.321(7) . ?
N2 C20 1.434(8) . ?
N2 C14 1.449(8) . ?
N1 C7 1.280(7) . ?
N1 C1 1.448(8) . ?
C20 C21 1.506(8) . ?
C7 C8 1.530(9) . ?
C14 C15 1.439(10) . ?
C14 C19 1.385(9) . ?
C21 C22 1.272(8) . ?
C21 C26 1.476(10) . ?
C1 C6 1.449(9) . ?
C1 C2 1.422(9) . ?
C8 C9 1.360(9) . ?
C8 C13 1.442(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.375(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.423(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.475(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.420(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.451(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.446(11) . ?
C11 C12 1.325(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.265(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.444(10) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.395(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.424(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.385(11) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.419(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(14) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.413(15) . ?
C25 H25 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ga1 Ga1 38.91(11) . 3_666 ?
O5 Ga1 Ga1 40.70(13) 3_666 3_666 ?
O5 Ga1 O5 79.62(18) 3_666 . ?
O5 Ga1 O3 92.32(17) 3_666 . ?
O5 Ga1 O3 169.15(17) . . ?
O5 Ga1 O4 90.29(18) 3_666 . ?
O5 Ga1 O4 82.52(17) . . ?
O5 Ga1 O1 169.51(16) 3_666 . ?
O5 Ga1 O2 96.53(18) 3_666 . ?
O5 Ga1 O2 107.54(17) . . ?
O3 Ga1 Ga1 132.61(12) . 3_666 ?
O3 Ga1 O4 90.32(17) . . ?
O3 Ga1 O2 80.42(17) . . ?
O4 Ga1 Ga1 85.23(12) . 3_666 ?
O4 Ga1 O2 168.69(17) . . ?
O1 Ga1 Ga1 131.47(13) . 3_666 ?
O1 Ga1 O5 92.97(17) . . ?
O1 Ga1 O3 95.91(17) . . ?
O1 Ga1 O4 96.14(16) . . ?
O1 Ga1 O2 78.52(16) . . ?
O2 Ga1 Ga1 105.80(12) . 3_666 ?
Ga1 O5 Ga1 100.38(18) 3_666 . ?
C27 O5 Ga1 120.7(4) . . ?
C27 O5 Ga1 131.5(4) . 3_666 ?
N2 O3 Ga1 100.0(3) . . ?
C20 O4 Ga1 103.4(4) . . ?
N1 O1 Ga1 112.1(3) . . ?
C7 O2 Ga1 114.7(3) . . ?
O3 N2 C20 123.2(5) . . ?
O3 N2 C14 106.7(5) . . ?
C20 N2 C14 130.1(5) . . ?
O1 N1 C1 118.8(5) . . ?
C7 N1 O1 119.3(5) . . ?
C7 N1 C1 121.7(6) . . ?
O4 C20 N2 120.4(5) . . ?
O4 C20 C21 108.8(6) . . ?
N2 C20 C21 130.7(5) . . ?
O2 C7 C8 119.4(5) . . ?
N1 C7 O2 115.3(5) . . ?
N1 C7 C8 125.3(5) . . ?
C15 C14 N2 119.1(6) . . ?
C19 C14 N2 118.7(6) . . ?
C19 C14 C15 122.1(6) . . ?
C22 C21 C20 115.5(6) . . ?
C22 C21 C26 119.2(6) . . ?
C26 C21 C20 125.3(5) . . ?
N1 C1 C6 119.5(5) . . ?
C2 C1 N1 116.9(6) . . ?
C2 C1 C6 123.6(6) . . ?
C9 C8 C7 118.3(6) . . ?
C9 C8 C13 118.7(7) . . ?
C13 C8 C7 122.8(6) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 H6 120.4 . . ?
C21 C22 H22 123.6 . . ?
C21 C22 C23 112.9(7) . . ?
C23 C22 H22 123.6 . . ?
C22 C23 H23 116.0 . . ?
C22 C23 C24 127.9(6) . . ?
C24 C23 H23 116.0 . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 116.9(7) . . ?
C3 C2 H2 121.5 . . ?
C6 C5 H5 121.3 . . ?
C6 C5 C4 117.4(7) . . ?
C4 C5 H5 121.3 . . ?
C5 C4 H4 118.5 . . ?
C5 C4 C3 123.0(6) . . ?
C3 C4 H4 118.5 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.9(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 H24 120.4 . . ?
C11 C10 H10 117.5 . . ?
C9 C10 C11 125.0(7) . . ?
C9 C10 H10 117.5 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(8) . . ?
C16 C15 H15 120.4 . . ?
C21 C26 H26 116.2 . . ?
C25 C26 C21 127.6(6) . . ?
C25 C26 H26 116.2 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C19 H19 121.2 . . ?
C14 C19 C18 117.7(9) . . ?
C18 C19 H19 121.2 . . ?
C8 C9 C10 115.2(7) . . ?
C8 C9 H9 122.4 . . ?
C10 C9 H9 122.4 . . ?
C8 C13 H13 117.4 . . ?
C12 C13 C8 125.3(7) . . ?
C12 C13 H13 117.4 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(9) . . ?
C17 C16 H16 121.0 . . ?
C11 C12 C13 117.0(8) . . ?
C11 C12 H12 121.5 . . ?
C13 C12 H12 121.5 . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.7(8) . . ?
C18 C17 H17 118.6 . . ?
C24 C25 C26 113.2(8) . . ?
C24 C25 H25 123.4 . . ?
C26 C25 H25 123.4 . . ?
C19 C18 C17 120.3(9) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23 O1 0.95 2.05 2.986(7) 168.1 3_566

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 99.9 23.3 O1H2
2 0.000 0.500 0.000 99.9 23.3 O1H2

_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 3.069
_oxdiff_exptl_absorpt_empirical_full_min 0.392
####################################################################### 
# 
# 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_jk_a33_auto
_database_code_depnum_ccdc_archive 'CCDC 2150396'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Iron tris-N-benzyl-N-phenylhydroxamate'
_chemical_formula_moiety         'C6.5 H5 Fe0.17 N0.5 O'
_chemical_formula_sum            'C6.50 H5 Fe0.17 N0.50 O'
_chemical_formula_weight         115.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe 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'
Fe Fe 0.3463 0.8444 '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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'

_cell_length_a                   13.4603(9)
_cell_length_b                   13.4603(9)
_cell_length_c                   10.2309(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1605.3(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      28.6680
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18050
_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 reddish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11699
_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         25.960
_diffrn_reflns_theta_min         3.496
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_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    -84.00   4.00   0.50    6.00    --   -8.90 -27.00-157.00  176
  2  ω    -23.00  25.00   0.50    6.00    --   -8.90 -99.00-120.00   96
  3  ω    -21.00  64.00   0.50    6.00    --   -8.90  38.00  30.00  170
  4  ω      7.00  43.00   0.50    6.00    --    9.22-112.00 116.00   72
  5  ω    -23.00   2.00   0.50    6.00    --    9.22 -99.00 -60.00   50
;
_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      0.0295897000
_diffrn_orient_matrix_UB_12      0.0606595000
_diffrn_orient_matrix_UB_13      -0.0055668000
_diffrn_orient_matrix_UB_21      -0.0488377000
_diffrn_orient_matrix_UB_22      0.0009722000
_diffrn_orient_matrix_UB_23      0.0243822000
_diffrn_orient_matrix_UB_31      0.0209618000
_diffrn_orient_matrix_UB_32      0.0049181000
_diffrn_orient_matrix_UB_33      0.0646527000
_diffrn_oxdiff_digest_frames     
;
0182e12329f96f5cc2124e0bc8590319d100564fd3f
;
_diffrn_oxdiff_digest_hkl        
;
01602dce3652c27348480b1d22cfba2ba4a081
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                829
_reflns_number_total             1060
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.737
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1060
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.121
_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)+(0.1572P)²+2.5728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N1, C1}
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C1) = Uanis(N1)
4. Others
 Fixed Sof: C1(0.5) N1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5), C3(H3), C4(H4)
;
_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
Fe1 Fe 0.0000 0.0000 0.2500 0.0319(6) Uani 1 6 d S T P A .
O1 O 0.1416(3) 0.0888(3) 0.3580(3) 0.0341(8) Uani 1 1 d . U . . .
C1 C 0.2171(3) 0.1879(3) 0.3050(3) 0.0298(9) Uani 0.5 1 d . U . A .
C7 C 0.4289(3) 0.3066(3) 0.3120(4) 0.0259(9) Uani 1 1 d . . . . .
H7 H 0.4319 0.3004 0.2198 0.031 Uiso 1 1 calc R . . . .
C2 C 0.3233(3) 0.2543(3) 0.3767(4) 0.0267(9) Uani 1 1 d . . . . .
C6 C 0.5290(3) 0.3674(3) 0.3834(4) 0.0309(10) Uani 1 1 d . . . . .
H6 H 0.6011 0.4032 0.3401 0.037 Uiso 1 1 calc R . . . .
C5 C 0.5239(4) 0.3759(4) 0.5187(4) 0.0361(11) Uani 1 1 d . . . . .
H5 H 0.5926 0.4189 0.5674 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3187(4) 0.2611(4) 0.5118(4) 0.0355(10) Uani 1 1 d . . . . .
H3 H 0.2470 0.2240 0.5559 0.043 Uiso 1 1 calc R . . . .
C4 C 0.4201(4) 0.3225(4) 0.5819(4) 0.0396(11) Uani 1 1 d . . . . .
H4 H 0.4175 0.3276 0.6743 0.048 Uiso 1 1 calc R . . . .
N1 N 0.2171(3) 0.1879(3) 0.3050(3) 0.0298(9) Uani 0.5 1 d . U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.001(3) 5 ?
Fe1 O1 2.001(3) 2 ?
Fe1 O1 2.001(3) 3 ?
Fe1 O1 2.001(3) 4 ?
Fe1 O1 2.001(3) 6 ?
Fe1 O1 2.001(3) . ?
O1 C1 1.322(5) . ?
C1 C1 1.315(7) 6 ?
C1 C2 1.450(5) . ?
C1 N1 1.315(7) 6 ?
C7 H7 0.9500 . ?
C7 C2 1.398(5) . ?
C7 C6 1.384(6) . ?
C2 C3 1.389(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(7) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 92.45(12) 5 4 ?
O1 Fe1 O1 98.36(18) 6 2 ?
O1 Fe1 O1 92.45(12) 3 . ?
O1 Fe1 O1 92.45(12) 5 6 ?
O1 Fe1 O1 98.36(18) 4 . ?
O1 Fe1 O1 92.45(12) 4 6 ?
O1 Fe1 O1 166.06(17) 4 2 ?
O1 Fe1 O1 98.36(18) 5 3 ?
O1 Fe1 O1 92.45(12) 3 2 ?
O1 Fe1 O1 78.38(16) 4 3 ?
O1 Fe1 O1 78.38(16) 6 . ?
O1 Fe1 O1 166.06(17) 6 3 ?
O1 Fe1 O1 92.45(12) 2 . ?
O1 Fe1 O1 78.38(16) 5 2 ?
O1 Fe1 O1 166.06(17) 5 . ?
C1 O1 Fe1 113.5(2) . . ?
O1 C1 C2 116.0(3) . . ?
C1 C1 O1 117.3(2) 6 . ?
C1 C1 C2 126.7(2) 6 . ?
N1 C1 O1 117.3(2) 6 . ?
N1 C1 C1 0.0 6 6 ?
N1 C1 C2 126.7(2) 6 . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C2 119.5(4) . . ?
C7 C2 C1 120.8(4) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 120.4(4) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?

_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 3.521
_oxdiff_exptl_absorpt_empirical_full_min 0.643
####################################################################### 
# 
# 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_MX45_21
_database_code_depnum_ccdc_archive 'CCDC 2150403'
loop_
_audit_author_name
_audit_author_address
'Craig M Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Gallium tris-N-benzyl-N-phenylhydroxamate'
_chemical_formula_moiety         'C39 H30 Ga N3 O6'
_chemical_formula_sum            'C39 H30 Ga N3 O6'
_chemical_formula_weight         706.38
_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'
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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'

_cell_length_a                   13.3905(2)
_cell_length_b                   13.3905(2)
_cell_length_c                   10.3009(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1599.56(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.6320
_cell_measurement_theta_min      3.8050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22506
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.912
_diffrn_reflns_theta_min         3.812
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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                1066
_reflns_number_total             1141
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         2.388
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1141
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.066
_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)+(0.0881P)²+2.2510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
2. Others
 Fixed Sof: N2(0.5) C2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.000000 0.000000 0.250000 0.0284(3) Uani 1 6 d S T P A .
O1 O 0.13993(15) 0.08335(15) 0.3573(2) 0.0326(5) Uani 1 1 d . . . . .
N2 N 0.2135(11) 0.1847(12) 0.2918(9) 0.0149(16) Uani 0.5 1 d . U P A 2
C2 C 0.2151(17) 0.1832(17) 0.3227(12) 0.025(3) Uani 0.5 1 d . U P A 1
C3 C 0.3220(2) 0.2513(2) 0.3738(2) 0.0252(5) Uani 1 1 d . . . . .
C4 C 0.4272(2) 0.3035(2) 0.3089(2) 0.0254(5) Uani 1 1 d . . . . .
H4 H 0.429896 0.296118 0.217457 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5282(2) 0.3665(2) 0.3793(3) 0.0295(6) Uani 1 1 d . . . . .
H5 H 0.600333 0.402805 0.335495 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5250(2) 0.3770(2) 0.5122(3) 0.0342(6) Uani 1 1 d . . . . .
H6 H 0.594288 0.420944 0.559864 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4197(3) 0.3228(3) 0.5755(3) 0.0369(6) Uani 1 1 d . . . . .
H7 H 0.417368 0.329329 0.667133 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3180(2) 0.2593(2) 0.5077(3) 0.0331(6) Uani 1 1 d . . . . .
H8 H 0.246306 0.221583 0.552261 0.040 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 1.9715(18) 5 ?
Ga1 O1 1.9715(18) . ?
Ga1 O1 1.9715(18) 2 ?
Ga1 O1 1.9715(18) 4 ?
Ga1 O1 1.9715(18) 6 ?
Ga1 O1 1.9715(18) 3 ?
O1 N2 1.389(12) . ?
O1 C2 1.257(18) . ?
N2 N2 1.09(3) 6 ?
N2 C3 1.524(12) . ?
C2 C2 1.67(3) 6 ?
C2 C3 1.361(18) . ?
C3 C4 1.391(3) . ?
C3 C8 1.387(4) . ?
C4 C5 1.388(3) . ?
C5 C6 1.379(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.381(4) . ?

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 91.64(8) 5 4 ?
O1 Ga1 O1 96.28(12) 6 2 ?
O1 Ga1 O1 81.38(10) 6 . ?
O1 Ga1 O1 91.64(8) 5 6 ?
O1 Ga1 O1 169.57(10) 5 . ?
O1 Ga1 O1 91.64(8) 4 6 ?
O1 Ga1 O1 91.63(8) 2 . ?
O1 Ga1 O1 96.28(12) 5 3 ?
O1 Ga1 O1 91.64(8) 3 2 ?
O1 Ga1 O1 81.38(10) 4 3 ?
O1 Ga1 O1 96.28(12) 4 . ?
O1 Ga1 O1 169.56(10) 6 3 ?
O1 Ga1 O1 91.63(8) 3 . ?
O1 Ga1 O1 81.38(10) 5 2 ?
O1 Ga1 O1 169.56(10) 4 2 ?
N2 O1 Ga1 106.9(5) . . ?
C2 O1 Ga1 118.1(8) . . ?
O1 N2 C3 107.8(8) . . ?
N2 N2 O1 121.7(7) 6 . ?
N2 N2 C3 129.3(6) 6 . ?
O1 C2 C2 110.8(7) . 6 ?
O1 C2 C3 128.1(15) . . ?
C3 C2 C2 119.5(6) . 6 ?
C2 C3 C4 127.8(7) . . ?
C2 C3 C8 111.6(6) . . ?
C4 C3 N2 117.2(5) . . ?
C8 C3 N2 122.3(5) . . ?
C8 C3 C4 120.5(2) . . ?
C5 C4 C3 119.3(2) . . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C7 119.3(2) . . ?
C8 C7 C6 121.1(3) . . ?
C7 C8 C3 119.1(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_gabha-c_auto
_database_code_depnum_ccdc_archive 'CCDC 2330101'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H24 Ga3 N O3'
_chemical_formula_sum            'C13 H24 Ga3 N O3'
_chemical_formula_weight         451.49
_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      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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   6.9024(2)
_cell_length_b                   14.1349(4)
_cell_length_c                   37.0932(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3618.99(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8600
_cell_measurement_temperature    122.99(11)
_cell_measurement_theta_max      79.2640
_cell_measurement_theta_min      4.7210
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    5.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59672
_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 whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_preparation       toluene
_exptl_crystal_recrystallization_method toluene
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19330
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.561
_diffrn_reflns_theta_min         4.769
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(11)
_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 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  84.00   0.50    0.54    --   50.49-106.00 122.00  130
  2  ω   -161.00 -72.00   0.50    2.14    --  -90.00 -72.00   6.00  178
  3  ω   -157.00-119.00   0.50    2.14    --  -90.00-106.00 122.00   76
  4  ω    -78.00 -53.00   0.50    2.14    --  -90.00  53.00  -7.00   50
  5  ω     74.00 106.00   0.50    2.14    --  111.50-106.00 122.00   64
  6  ω   -122.00 -79.00   0.50    0.54    --  -50.49-125.00 150.00   86
  7  ω   -121.00 -96.00   0.50    0.54    --  -50.49-125.00   0.00   50
  8  ω   -115.00 -81.00   0.50    0.54    --  -50.49-125.00  30.00   68
  9  ω   -122.00 -74.00   0.50    0.54    --  -50.49-125.00 -90.00   96
 10  ω     45.00  72.00   0.50    2.14    --  111.50 -45.00 120.00   54
 11  ω     40.00  65.00   0.50    2.14    --  111.50 -30.00 -90.00   50
 12  ω     40.00  65.00   0.50    2.14    --  111.50 -30.00 120.00   50
 13  ω     40.00  66.00   0.50    2.14    --  111.50 -30.00  30.00   52
 14  ω     40.00  65.00   0.50    2.14    --  111.50 -30.00 150.00   50
 15  ω     43.00  73.00   0.50    2.14    --  111.50 -45.00-120.00   60
 16  ω     72.00 112.00   0.50    2.14    --  111.50   0.00   0.00   80
 17  ω     40.00  65.00   0.50    2.14    --  111.50 -30.00  90.00   50
 18  ω     70.00 113.00   0.50    2.14    --  111.50   0.00  60.00   86
 19  ω     58.00 106.00   0.50    2.14    --  111.50 -94.00  60.00   96
 20  ω     40.00  65.00   0.50    2.14    --  111.50 -30.00  60.00   50
 21  ω     50.00 110.00   0.50    2.14    --  111.50 -15.00 150.00  120
 22  ω     40.00  65.00   0.50    2.14    --  111.50 -30.00   0.00   50
;
_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      -0.0590820000
_diffrn_orient_matrix_UB_12      0.1044841000
_diffrn_orient_matrix_UB_13      -0.0044606000
_diffrn_orient_matrix_UB_21      -0.1702960000
_diffrn_orient_matrix_UB_22      -0.0152555000
_diffrn_orient_matrix_UB_23      0.0261787000
_diffrn_orient_matrix_UB_31      0.1315117000
_diffrn_orient_matrix_UB_32      0.0270656000
_diffrn_orient_matrix_UB_33      0.0319400000
_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                3283
_reflns_number_total             3852
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.061
_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)+(0.0381P)²+12.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1069
_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 Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C7(H7), C8(H8), C6(H6)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C13(H13A,H13B,H13C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.65281(7) 0.41748(3) 0.40898(2) 0.02334(13) Uani 1 1 d . . . . .
Ga2 Ga 0.42953(7) 0.42861(3) 0.33044(2) 0.02493(14) Uani 1 1 d . . . . .
Ga3 Ga 0.67004(8) 0.64716(3) 0.31431(2) 0.02768(14) Uani 1 1 d . . . . .
O1 O 0.5251(5) 0.3548(2) 0.36953(7) 0.0279(6) Uani 1 1 d . . . . .
O3 O 0.8314(4) 0.67385(19) 0.35652(7) 0.0287(6) Uani 1 1 d . . . . .
O2 O 0.6108(4) 0.53370(19) 0.34320(7) 0.0290(6) Uani 1 1 d . . . . .
N1 N 0.6955(5) 0.5375(2) 0.37816(8) 0.0233(7) Uani 1 1 d . . . . .
C3 C 0.8050(6) 0.6118(3) 0.38200(10) 0.0241(8) Uani 1 1 d . . . . .
C4 C 0.9110(6) 0.6270(3) 0.41655(10) 0.0233(8) Uani 1 1 d . . . . .
C2 C 0.9021(7) 0.3559(3) 0.41734(12) 0.0335(9) Uani 1 1 d . . . . .
H2A H 0.882695 0.298933 0.431982 0.050 Uiso 1 1 calc R U . . .
H2B H 0.988766 0.399482 0.430061 0.050 Uiso 1 1 calc R U . . .
H2C H 0.960044 0.338241 0.394169 0.050 Uiso 1 1 calc R U . . .
C9 C 1.1000(6) 0.6617(3) 0.41516(11) 0.0287(8) Uani 1 1 d . . . . .
H9 H 1.158476 0.675333 0.392569 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8255(7) 0.6092(3) 0.44987(11) 0.0314(9) Uani 1 1 d . . . . .
H5 H 0.696050 0.586622 0.451033 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5258(8) 0.3789(3) 0.28464(11) 0.0384(10) Uani 1 1 d . . . . .
H10A H 0.663940 0.364113 0.286895 0.058 Uiso 1 1 calc R U . . .
H10B H 0.507372 0.426376 0.265691 0.058 Uiso 1 1 calc R U . . .
H10C H 0.454220 0.321323 0.278379 0.058 Uiso 1 1 calc R U . . .
C1 C 0.4494(7) 0.4380(3) 0.44489(12) 0.0338(9) Uani 1 1 d . . . . .
H1A H 0.368358 0.491539 0.437493 0.051 Uiso 1 1 calc R U . . .
H1B H 0.508653 0.451773 0.468318 0.051 Uiso 1 1 calc R U . . .
H1C H 0.369229 0.381012 0.446843 0.051 Uiso 1 1 calc R U . . .
C7 C 1.1165(7) 0.6573(3) 0.48007(12) 0.0383(10) Uani 1 1 d . . . . .
H7 H 1.186648 0.667003 0.501793 0.046 Uiso 1 1 calc R U . . .
C8 C 1.2029(7) 0.6763(3) 0.44705(12) 0.0342(9) Uani 1 1 d . . . . .
H8 H 1.332147 0.699210 0.446178 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8328(8) 0.6092(4) 0.27370(13) 0.0420(11) Uani 1 1 d . . . . .
H13A H 0.881471 0.665717 0.261365 0.063 Uiso 1 1 calc R U . . .
H13B H 0.756263 0.571178 0.256817 0.063 Uiso 1 1 calc R U . . .
H13C H 0.942283 0.571693 0.282568 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1787(7) 0.4830(3) 0.34301(14) 0.0404(11) Uani 1 1 d . . . . .
H11A H 0.075069 0.442037 0.333922 0.061 Uiso 1 1 calc R U . . .
H11B H 0.166888 0.545895 0.332150 0.061 Uiso 1 1 calc R U . . .
H11C H 0.168267 0.488256 0.369283 0.061 Uiso 1 1 calc R U . . .
C6 C 0.9291(7) 0.6244(3) 0.48126(12) 0.0388(11) Uani 1 1 d . . . . .
H6 H 0.870039 0.611969 0.503911 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4439(8) 0.7304(3) 0.31612(13) 0.0412(11) Uani 1 1 d . . . . .
H12A H 0.426964 0.754159 0.340747 0.062 Uiso 1 1 calc R U . . .
H12B H 0.328257 0.695049 0.308862 0.062 Uiso 1 1 calc R U . . .
H12C H 0.463311 0.783857 0.299667 0.062 Uiso 1 1 calc R U . . .
H1 H 0.565(8) 0.307(4) 0.3656(15) 0.042(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 1.924(3) . ?
Ga1 N1 2.067(3) . ?
Ga1 C2 1.954(4) . ?
Ga1 C1 1.957(4) . ?
Ga2 O1 1.904(3) . ?
Ga2 O2 1.999(3) . ?
Ga2 C10 1.955(4) . ?
Ga2 C11 1.950(5) . ?
Ga3 O3 1.958(3) . ?
Ga3 O2 1.972(3) . ?
Ga3 C13 1.954(5) . ?
Ga3 C12 1.956(5) . ?
O1 H1 0.75(6) . ?
O3 C3 1.302(5) . ?
O2 N1 1.424(4) . ?
N1 C3 1.301(5) . ?
C3 C4 1.492(5) . ?
C4 C9 1.394(6) . ?
C4 C5 1.392(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.395(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.388(7) . ?
C7 C6 1.375(7) . ?
C8 H8 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6 0.9500 . ?
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 N1 91.30(12) . . ?
O1 Ga1 C2 108.61(16) . . ?
O1 Ga1 C1 104.89(17) . . ?
C2 Ga1 N1 109.15(17) . . ?
C2 Ga1 C1 126.2(2) . . ?
C1 Ga1 N1 110.91(16) . . ?
O1 Ga2 O2 90.57(12) . . ?
O1 Ga2 C10 110.32(17) . . ?
O1 Ga2 C11 109.94(18) . . ?
C10 Ga2 O2 105.08(17) . . ?
C11 Ga2 O2 101.90(17) . . ?
C11 Ga2 C10 130.6(2) . . ?
O3 Ga3 O2 80.80(11) . . ?
C13 Ga3 O3 110.02(18) . . ?
C13 Ga3 O2 108.36(18) . . ?
C13 Ga3 C12 130.6(2) . . ?
C12 Ga3 O3 108.07(17) . . ?
C12 Ga3 O2 107.77(18) . . ?
Ga1 O1 H1 113(4) . . ?
Ga2 O1 Ga1 119.06(15) . . ?
Ga2 O1 H1 118(4) . . ?
C3 O3 Ga3 111.8(2) . . ?
Ga3 O2 Ga2 127.27(13) . . ?
N1 O2 Ga2 120.1(2) . . ?
N1 O2 Ga3 112.3(2) . . ?
O2 N1 Ga1 114.4(2) . . ?
C3 N1 Ga1 133.2(3) . . ?
C3 N1 O2 111.7(3) . . ?
O3 C3 C4 117.2(3) . . ?
N1 C3 O3 123.0(3) . . ?
N1 C3 C4 119.7(3) . . ?
C9 C4 C3 118.6(3) . . ?
C5 C4 C3 121.9(4) . . ?
C5 C4 C9 119.5(4) . . ?
Ga1 C2 H2A 109.5 . . ?
Ga1 C2 H2B 109.5 . . ?
Ga1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C9 H9 120.1 . . ?
C4 C9 C8 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
Ga2 C10 H10A 109.5 . . ?
Ga2 C10 H10B 109.5 . . ?
Ga2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Ga1 C1 H1A 109.5 . . ?
Ga1 C1 H1B 109.5 . . ?
Ga1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
Ga3 C13 H13A 109.5 . . ?
Ga3 C13 H13B 109.5 . . ?
Ga3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Ga2 C11 H11A 109.5 . . ?
Ga2 C11 H11B 109.5 . . ?
Ga2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
Ga3 C12 H12A 109.5 . . ?
Ga3 C12 H12B 109.5 . . ?
Ga3 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 N1 C3 O3 169.6(3) . . . . ?
Ga1 N1 C3 C4 -8.8(6) . . . . ?
Ga2 O2 N1 Ga1 10.0(3) . . . . ?
Ga2 O2 N1 C3 -178.3(3) . . . . ?
Ga3 O3 C3 N1 5.0(5) . . . . ?
Ga3 O3 C3 C4 -176.6(3) . . . . ?
Ga3 O2 N1 Ga1 -176.64(14) . . . . ?
Ga3 O2 N1 C3 -4.9(4) . . . . ?
O3 C3 C4 C9 -38.3(5) . . . . ?
O3 C3 C4 C5 140.6(4) . . . . ?
O2 N1 C3 O3 0.0(5) . . . . ?
O2 N1 C3 C4 -178.4(3) . . . . ?
N1 C3 C4 C9 140.2(4) . . . . ?
N1 C3 C4 C5 -40.9(6) . . . . ?
C3 C4 C9 C8 -179.7(4) . . . . ?
C3 C4 C5 C6 -180.0(4) . . . . ?
C4 C9 C8 C7 -0.7(6) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C9 C4 C5 C6 -1.1(6) . . . . ?
C5 C4 C9 C8 1.4(6) . . . . ?
C8 C7 C6 C5 0.5(7) . . . . ?
C6 C7 C8 C9 -0.2(7) . . . . ?

_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 1.726
_oxdiff_exptl_absorpt_empirical_full_min 0.551
####################################################################### 
# 
# 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_rd-game2bpha_auto
_database_code_depnum_ccdc_archive 'CCDC 2380238'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-28 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Dimethylgallium N-phenylbenzohydroxamate'
_chemical_formula_moiety         'C15 H16 Ga N O2'
_chemical_formula_sum            'C15 H16 Ga N O2'
_chemical_formula_weight         312.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ga C H N O'
_chemical_oxdiff_usercomment     dimethyl
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'

# start Validation Reply Form
_vrf_PLAT430_rd-game2bpha_auto   
;
PROBLEM: Short Inter D...A Contact  O1       ..O1       .       2.59 Ang.  
RESPONSE: The complex forms a dimer through O1 and the symmetry generated
second Ga1 moiety, due to this O1 and O1' are in close proximity (~2.5A) which
is within the bond distance of a hydrogen bond, however no bond exists in 
the given structure. All analytical data is in agreeance with the solid
state structure obtianed.
;
# end Validation Reply Form

_cell_length_a                   9.7967(3)
_cell_length_b                   13.9100(3)
_cell_length_c                   10.3884(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.174(2)
_cell_angle_gamma                90
_cell_volume                     1413.48(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10857
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      30.6160
_cell_measurement_theta_min      3.2760
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73328
_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 whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_preparation       hexane
_exptl_crystal_recrystallization_method hexane
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19008
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.004
_diffrn_reflns_theta_min         3.144
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_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 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  59.00   0.50    2.03    --   22.09 -53.00 -19.00  236
  2  ω    -16.00 103.00   0.50    2.03    --   22.09  53.00 124.00  238
  3  ω     42.00 105.00   0.50    2.03    --   22.09 178.00  30.00  126
  4  ω    -13.00 102.00   0.50    2.03    --   22.09  57.00 -30.00  230
  5  ω    -64.00  48.00   0.50    2.03    --   22.09 -38.00 120.00  224
  6  ω    -23.00  31.00   0.50    2.03    --  -22.17 -99.00-150.00  108
  7  ω   -117.00 -63.00   0.50    2.03    --  -22.17-178.00 150.00  108
;
_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      -0.0031794000
_diffrn_orient_matrix_UB_12      0.0201406000
_diffrn_orient_matrix_UB_13      -0.0628345000
_diffrn_orient_matrix_UB_21      0.0611366000
_diffrn_orient_matrix_UB_22      0.0258631000
_diffrn_orient_matrix_UB_23      0.0153184000
_diffrn_orient_matrix_UB_31      0.0388601000
_diffrn_orient_matrix_UB_32      -0.0390669000
_diffrn_orient_matrix_UB_33      -0.0221923000
_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                3207
_reflns_number_total             4017
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.086
_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)+(0.0349P)²+0.1604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0741
_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 Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C12(H12), C7(H7), C11(H11), C5(H5), C15(H15), C6(H6),
 C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_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 0.36207(2) 0.42297(2) 0.06120(2) 0.01957(7) Uani 1 1 d . . . . .
O1 O 0.52562(12) 0.49351(8) 0.12335(11) 0.0208(3) Uani 1 1 d . . . . .
O2 O 0.37724(12) 0.37944(9) 0.25121(11) 0.0229(3) Uani 1 1 d . . . . .
N1 N 0.57698(14) 0.45582(10) 0.23928(13) 0.0183(3) Uani 1 1 d . . . . .
C10 C 0.71119(16) 0.48960(12) 0.27923(15) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.49485(17) 0.39972(12) 0.30309(16) 0.0178(3) Uani 1 1 d . . . . .
C9 C 0.61186(17) 0.40627(12) 0.52793(16) 0.0190(3) Uani 1 1 d . . . . .
H9 H 0.640564 0.470540 0.514370 0.023 Uiso 1 1 calc R U . . .
C2 C 0.20539(18) 0.50965(13) 0.04692(17) 0.0231(4) Uani 1 1 d . . . . .
H2A H 0.154657 0.505488 0.125429 0.035 Uiso 1 1 calc R U . . .
H2B H 0.145446 0.491264 -0.027673 0.035 Uiso 1 1 calc R U . . .
H2C H 0.237366 0.575735 0.035839 0.035 Uiso 1 1 calc R U . . .
C4 C 0.53710(16) 0.35707(12) 0.42969(15) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.64399(17) 0.36147(13) 0.64471(16) 0.0219(4) Uani 1 1 d . . . . .
H8 H 0.693071 0.395589 0.711613 0.026 Uiso 1 1 calc R U . . .
C12 C 0.94952(18) 0.46155(14) 0.32510(17) 0.0256(4) Uani 1 1 d . . . . .
H12 H 1.025093 0.418783 0.333502 0.031 Uiso 1 1 calc R U . . .
C7 C 0.60481(18) 0.26678(13) 0.66457(17) 0.0238(4) Uani 1 1 d . . . . .
H7 H 0.629354 0.235733 0.743952 0.029 Uiso 1 1 calc R U . . .
C11 C 0.82054(18) 0.42656(12) 0.28795(16) 0.0210(3) Uani 1 1 d . . . . .
H11 H 0.807583 0.360290 0.268812 0.025 Uiso 1 1 calc R U . . .
C5 C 0.49455(18) 0.26291(12) 0.45234(16) 0.0215(4) Uani 1 1 d . . . . .
H5 H 0.440976 0.229662 0.387614 0.026 Uiso 1 1 calc R U . . .
C1 C 0.4026(2) 0.30067(12) -0.01996(18) 0.0269(4) Uani 1 1 d . . . . .
H1A H 0.493690 0.303515 -0.054253 0.040 Uiso 1 1 calc R U . . .
H1B H 0.334306 0.287998 -0.090450 0.040 Uiso 1 1 calc R U . . .
H1C H 0.400104 0.249011 0.044011 0.040 Uiso 1 1 calc R U . . .
C15 C 0.72853(19) 0.58646(12) 0.30474(18) 0.0234(4) Uani 1 1 d . . . . .
H15 H 0.652538 0.628958 0.298434 0.028 Uiso 1 1 calc R U . . .
C6 C 0.52972(18) 0.21767(13) 0.56817(17) 0.0243(4) Uani 1 1 d . . . . .
H6 H 0.502513 0.153069 0.581713 0.029 Uiso 1 1 calc R U . . .
C13 C 0.96825(19) 0.55832(14) 0.34984(18) 0.0280(4) Uani 1 1 d . . . . .
H13 H 1.056909 0.582113 0.373951 0.034 Uiso 1 1 calc R U . . .
C14 C 0.85801(19) 0.62084(14) 0.33960(19) 0.0282(4) Uani 1 1 d . . . . .
H14 H 0.871296 0.687402 0.356527 0.034 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 1.9576(11) . ?
Ga1 O1 2.5435(12) 3_665 ?
Ga1 O2 2.0621(12) . ?
Ga1 C2 1.9511(17) . ?
Ga1 C1 1.9492(18) . ?
O1 N1 1.3825(17) . ?
O2 C3 1.2762(19) . ?
N1 C10 1.436(2) . ?
N1 C3 1.325(2) . ?
C10 C11 1.383(2) . ?
C10 C15 1.382(2) . ?
C3 C4 1.481(2) . ?
C9 H9 0.9500 . ?
C9 C4 1.401(2) . ?
C9 C8 1.385(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C5 1.398(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(2) . ?
C12 C13 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.389(3) . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.385(2) . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga1 O1 68.86(5) . 3_665 ?
O1 Ga1 O2 79.47(5) . . ?
O2 Ga1 O1 147.60(4) . 3_665 ?
C2 Ga1 O1 109.96(7) . . ?
C2 Ga1 O1 91.82(6) . 3_665 ?
C2 Ga1 O2 105.60(7) . . ?
C1 Ga1 O1 113.43(7) . . ?
C1 Ga1 O1 88.03(6) . 3_665 ?
C1 Ga1 O2 98.75(7) . . ?
C1 Ga1 C2 133.20(8) . . ?
N1 O1 Ga1 110.42(9) . . ?
C3 O2 Ga1 110.78(10) . . ?
O1 N1 C10 114.27(13) . . ?
C3 N1 O1 117.23(13) . . ?
C3 N1 C10 128.32(14) . . ?
C11 C10 N1 120.33(15) . . ?
C15 C10 N1 118.38(15) . . ?
C15 C10 C11 121.27(16) . . ?
O2 C3 N1 118.56(15) . . ?
O2 C3 C4 119.21(14) . . ?
N1 C3 C4 122.19(15) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C4 120.17(15) . . ?
Ga1 C2 H2A 109.5 . . ?
Ga1 C2 H2B 109.5 . . ?
Ga1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C4 C3 124.08(15) . . ?
C5 C4 C3 116.96(14) . . ?
C5 C4 C9 118.92(15) . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.34(16) . . ?
C7 C8 H8 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.20(17) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 119.90(16) . . ?
C6 C7 H7 120.0 . . ?
C10 C11 C12 119.03(16) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.65(16) . . ?
C6 C5 H5 119.7 . . ?
Ga1 C1 H1A 109.5 . . ?
Ga1 C1 H1B 109.5 . . ?
Ga1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C15 H15 120.4 . . ?
C10 C15 C14 119.20(17) . . ?
C14 C15 H15 120.4 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 119.96(16) . . ?
C5 C6 H6 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.16(17) . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.13(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O1 N1 C10 168.00(11) . . . . ?
Ga1 O1 N1 C3 -16.60(17) . . . . ?
Ga1 O2 C3 N1 10.27(19) . . . . ?
Ga1 O2 C3 C4 -167.41(12) . . . . ?
O1 N1 C10 C11 -115.04(17) . . . . ?
O1 N1 C10 C15 63.1(2) . . . . ?
O1 N1 C3 O2 3.9(2) . . . . ?
O1 N1 C3 C4 -178.51(14) . . . . ?
O2 C3 C4 C9 -141.44(17) . . . . ?
O2 C3 C4 C5 36.2(2) . . . . ?
N1 C10 C11 C12 179.09(15) . . . . ?
N1 C10 C15 C14 -178.06(16) . . . . ?
N1 C3 C4 C9 41.0(2) . . . . ?
N1 C3 C4 C5 -141.39(17) . . . . ?
C10 N1 C3 O2 178.54(15) . . . . ?
C10 N1 C3 C4 -3.8(3) . . . . ?
C10 C15 C14 C13 -0.6(3) . . . . ?
C3 N1 C10 C11 70.2(2) . . . . ?
C3 N1 C10 C15 -111.7(2) . . . . ?
C3 C4 C5 C6 179.95(16) . . . . ?
C9 C4 C5 C6 -2.3(2) . . . . ?
C9 C8 C7 C6 -1.8(3) . . . . ?
C4 C9 C8 C7 1.3(3) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C8 C9 C4 C3 178.34(16) . . . . ?
C8 C9 C4 C5 0.7(2) . . . . ?
C8 C7 C6 C5 0.3(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C11 C10 C15 C14 0.0(3) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C13 C12 C11 C10 -1.5(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 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# 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_test2_a
_database_code_depnum_ccdc_archive 'CCDC 2380239'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-28 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'mono-methyl gallium bis-benzohydroxamate'
_chemical_formula_moiety         'C15 H15 Ga N2 O4, C7 H8'
_chemical_formula_sum            'C22 H23 Ga N2 O4'
_chemical_formula_weight         449.14
_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

# start Validation Reply Form
_vrf_PLAT911_test2_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        375 Report
RESPONSE: diffraction on one axis was found to be extremely weak, resulting
in less data collected. Repeated attempts to collect on different crystals
resulted in the same occurance. Given the small R1 value and other analytical
data supporting the structure, the given structure is confidently the correct one.
;
# end Validation Reply Form

_cell_length_a                   22.5883(9)
_cell_length_b                   22.5883(9)
_cell_length_c                   16.7968(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8570.3(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3753
_cell_measurement_temperature    123
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1192 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.8586.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             3712
_exptl_crystal_preparation       toluene
_exptl_crystal_recrystallization_method toluene
_exptl_crystal_size_max          0.25
_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  0.0807
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23400
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2380
_reflns_number_total             4040
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.651
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      0.651
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), C00A(H00A), C00B(H00G), C00C(H00C), C00F(H00F),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00P(H00B,H00D,H00E), C00T(H00P,H00T,H00U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga01 Ga 0.52112(2) 0.64440(2) 0.45449(2) 0.02553(7) Uani 1 1 d . . . . .
O002 O 0.43220(7) 0.65194(7) 0.43566(9) 0.0264(4) Uani 1 1 d . . . . .
O003 O 0.51166(7) 0.56115(7) 0.46568(10) 0.0323(4) Uani 1 1 d . . . . .
O004 O 0.49956(7) 0.68076(7) 0.55267(9) 0.0269(4) Uani 1 1 d . . . . .
O005 O 0.59851(7) 0.62582(7) 0.51514(9) 0.0321(4) Uani 1 1 d . . . . .
N006 N 0.44073(8) 0.69484(8) 0.55417(11) 0.0240(5) Uani 1 1 d . . . . .
H006 H 0.425561 0.712944 0.594337 0.029 Uiso 1 1 calc R U . . .
N007 N 0.55525(8) 0.53756(9) 0.51291(11) 0.0303(5) Uani 1 1 d . . . . .
H007 H 0.554527 0.500751 0.525944 0.036 Uiso 1 1 calc R U . . .
C008 C 0.40798(10) 0.68007(10) 0.49283(14) 0.0224(5) Uani 1 1 d . . . . .
C009 C 0.34446(10) 0.69615(10) 0.49206(14) 0.0233(6) Uani 1 1 d . . . . .
C00A C 0.32148(10) 0.73992(11) 0.54054(14) 0.0281(6) Uani 1 1 d . . . . .
H00A H 0.346201 0.760929 0.574632 0.034 Uiso 1 1 calc R U . . .
C00B C 0.10874(15) 0.85045(13) 0.39748(18) 0.0542(9) Uani 1 1 d . . . . .
H00G H 0.083891 0.862270 0.438670 0.065 Uiso 1 1 calc R U . . .
C00C C 0.22533(11) 0.72182(11) 0.48657(16) 0.0398(7) Uani 1 1 d . . . . .
H00C H 0.185106 0.730463 0.484612 0.048 Uiso 1 1 calc R U . . .
C00D C 0.64588(11) 0.54921(11) 0.59048(14) 0.0286(6) Uani 1 1 d . . . . .
C00E C 0.59860(11) 0.57259(11) 0.53813(14) 0.0276(6) Uani 1 1 d . . . . .
C00F C 0.64306(11) 0.49359(12) 0.62540(15) 0.0357(7) Uani 1 1 d . . . . .
H00F H 0.610724 0.469101 0.615936 0.043 Uiso 1 1 calc R U . . .
C00G C 0.20666(13) 0.83935(12) 0.34602(17) 0.0432(8) Uani 1 1 d . . . . .
C00H C 0.69361(11) 0.58556(12) 0.60392(15) 0.0364(7) Uani 1 1 d . . . . .
H00H H 0.695094 0.623130 0.581365 0.044 Uiso 1 1 calc R U . . .
C00I C 0.26147(11) 0.75236(12) 0.53812(15) 0.0348(7) Uani 1 1 d . . . . .
H00I H 0.245647 0.781284 0.571277 0.042 Uiso 1 1 calc R U . . .
C00J C 0.24833(12) 0.67856(12) 0.43789(16) 0.0411(7) Uani 1 1 d . . . . .
H00J H 0.223643 0.657934 0.403333 0.049 Uiso 1 1 calc R U . . .
C00K C 0.16901(15) 0.85685(12) 0.40587(17) 0.0499(8) Uani 1 1 d . . . . .
H00K H 0.184370 0.873131 0.452343 0.060 Uiso 1 1 calc R U . . .
C00L C 0.30812(11) 0.66578(11) 0.44036(15) 0.0340(7) Uani 1 1 d . . . . .
H00L H 0.323795 0.636763 0.407220 0.041 Uiso 1 1 calc R U . . .
C00M C 0.12319(17) 0.80998(14) 0.2701(2) 0.0660(11) Uani 1 1 d . . . . .
H00M H 0.108021 0.794145 0.223195 0.079 Uiso 1 1 calc R U . . .
C00N C 0.18259(15) 0.81591(13) 0.27861(17) 0.0539(9) Uani 1 1 d . . . . .
H00N H 0.207434 0.803739 0.237605 0.065 Uiso 1 1 calc R U . . .
C00O C 0.08481(15) 0.82712(14) 0.3300(2) 0.0625(10) Uani 1 1 d . . . . .
H00O H 0.044072 0.822858 0.324378 0.075 Uiso 1 1 calc R U . . .
C00P C 0.55310(11) 0.68134(12) 0.35984(14) 0.0438(8) Uani 1 1 d . . . . .
H00B H 0.522682 0.684262 0.320124 0.066 Uiso 1 1 calc R U . . .
H00D H 0.585191 0.657850 0.339685 0.066 Uiso 1 1 calc R U . . .
H00E H 0.567295 0.720228 0.372774 0.066 Uiso 1 1 calc R U . . .
C00Q C 0.68852(13) 0.47478(12) 0.67429(15) 0.0456(8) Uani 1 1 d . . . . .
H00Q H 0.686681 0.437719 0.698266 0.055 Uiso 1 1 calc R U . . .
C00R C 0.73603(13) 0.51063(13) 0.68729(16) 0.0506(9) Uani 1 1 d . . . . .
H00R H 0.766411 0.498010 0.720578 0.061 Uiso 1 1 calc R U . . .
C00S C 0.73948(13) 0.56550(13) 0.65151(17) 0.0505(9) Uani 1 1 d . . . . .
H00S H 0.772720 0.589083 0.659364 0.061 Uiso 1 1 calc R U . . .
C00T C 0.27298(13) 0.84492(15) 0.35432(19) 0.0775(11) Uani 1 1 d . . . . .
H00P H 0.287992 0.870166 0.313020 0.116 Uiso 1 1 calc R U . . .
H00T H 0.290789 0.806472 0.349897 0.116 Uiso 1 1 calc R U . . .
H00U H 0.282317 0.861659 0.405333 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga01 O002 2.0404(15) . ?
Ga01 O003 1.9020(16) . ?
Ga01 O004 1.9055(15) . ?
Ga01 O005 2.0665(16) . ?
Ga01 C00P 1.935(2) . ?
O002 C008 1.275(3) . ?
O003 N007 1.372(2) . ?
O004 N006 1.367(2) . ?
O005 C00E 1.263(3) . ?
N006 H006 0.8600 . ?
N006 C008 1.312(3) . ?
N007 H007 0.8600 . ?
N007 C00E 1.328(3) . ?
C008 C009 1.480(3) . ?
C009 C00A 1.382(3) . ?
C009 C00L 1.378(3) . ?
C00A H00A 0.9300 . ?
C00A C00I 1.385(3) . ?
C00B H00G 0.9300 . ?
C00B C00K 1.376(4) . ?
C00B C00O 1.362(4) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.375(3) . ?
C00C C00J 1.376(3) . ?
C00D C00E 1.481(3) . ?
C00D C00F 1.388(3) . ?
C00D C00H 1.374(3) . ?
C00F H00F 0.9300 . ?
C00F C00Q 1.382(3) . ?
C00G C00K 1.375(4) . ?
C00G C00N 1.363(4) . ?
C00G C00T 1.510(4) . ?
C00H H00H 0.9300 . ?
C00H C00S 1.385(3) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00L 1.382(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.356(4) . ?
C00M C00O 1.384(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00B 0.9600 . ?
C00P H00D 0.9600 . ?
C00P H00E 0.9600 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.362(4) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.380(4) . ?
C00S H00S 0.9300 . ?
C00T H00P 0.9600 . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?

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
O002 Ga01 O005 157.84(6) . . ?
O003 Ga01 O002 89.28(7) . . ?
O003 Ga01 O004 108.17(7) . . ?
O003 Ga01 O005 81.10(7) . . ?
O003 Ga01 C00P 123.33(9) . . ?
O004 Ga01 O002 81.18(6) . . ?
O004 Ga01 O005 82.94(6) . . ?
O004 Ga01 C00P 128.35(9) . . ?
C00P Ga01 O002 101.78(9) . . ?
C00P Ga01 O005 100.18(9) . . ?
C008 O002 Ga01 110.32(14) . . ?
N007 O003 Ga01 111.13(13) . . ?
N006 O004 Ga01 111.40(12) . . ?
C00E O005 Ga01 110.21(16) . . ?
O004 N006 H006 120.8 . . ?
C008 N006 O004 118.33(18) . . ?
C008 N006 H006 120.8 . . ?
O003 N007 H007 120.6 . . ?
C00E N007 O003 118.8(2) . . ?
C00E N007 H007 120.6 . . ?
O002 C008 N006 118.5(2) . . ?
O002 C008 C009 122.1(2) . . ?
N006 C008 C009 119.4(2) . . ?
C00A C009 C008 122.3(2) . . ?
C00L C009 C008 117.4(2) . . ?
C00L C009 C00A 120.3(2) . . ?
C009 C00A H00A 120.2 . . ?
C009 C00A C00I 119.7(2) . . ?
C00I C00A H00A 120.2 . . ?
C00K C00B H00G 119.4 . . ?
C00O C00B H00G 119.4 . . ?
C00O C00B C00K 121.2(3) . . ?
C00I C00C H00C 119.8 . . ?
C00I C00C C00J 120.4(3) . . ?
C00J C00C H00C 119.8 . . ?
C00F C00D C00E 122.7(2) . . ?
C00H C00D C00E 116.8(2) . . ?
C00H C00D C00F 120.5(3) . . ?
O005 C00E N007 117.9(2) . . ?
O005 C00E C00D 121.5(2) . . ?
N007 C00E C00D 120.6(2) . . ?
C00D C00F H00F 120.2 . . ?
C00Q C00F C00D 119.7(3) . . ?
C00Q C00F H00F 120.2 . . ?
C00K C00G C00T 121.5(3) . . ?
C00N C00G C00K 118.2(3) . . ?
C00N C00G C00T 120.3(3) . . ?
C00D C00H H00H 120.4 . . ?
C00D C00H C00S 119.1(3) . . ?
C00S C00H H00H 120.4 . . ?
C00A C00I H00I 120.1 . . ?
C00C C00I C00A 119.8(2) . . ?
C00C C00I H00I 120.1 . . ?
C00C C00J H00J 120.0 . . ?
C00C C00J C00L 120.0(3) . . ?
C00L C00J H00J 120.0 . . ?
C00B C00K H00K 119.8 . . ?
C00G C00K C00B 120.5(3) . . ?
C00G C00K H00K 119.8 . . ?
C009 C00L C00J 119.8(2) . . ?
C009 C00L H00L 120.1 . . ?
C00J C00L H00L 120.1 . . ?
C00N C00M H00M 119.5 . . ?
C00N C00M C00O 121.0(3) . . ?
C00O C00M H00M 119.5 . . ?
C00G C00N H00N 119.3 . . ?
C00M C00N C00G 121.4(3) . . ?
C00M C00N H00N 119.3 . . ?
C00B C00O C00M 117.7(3) . . ?
C00B C00O H00O 121.1 . . ?
C00M C00O H00O 121.1 . . ?
Ga01 C00P H00B 109.5 . . ?
Ga01 C00P H00D 109.5 . . ?
Ga01 C00P H00E 109.5 . . ?
H00B C00P H00D 109.5 . . ?
H00B C00P H00E 109.5 . . ?
H00D C00P H00E 109.5 . . ?
C00F C00Q H00Q 120.1 . . ?
C00R C00Q C00F 119.9(3) . . ?
C00R C00Q H00Q 120.1 . . ?
C00Q C00R H00R 119.7 . . ?
C00Q C00R C00S 120.6(3) . . ?
C00S C00R H00R 119.7 . . ?
C00H C00S H00S 119.9 . . ?
C00R C00S C00H 120.2(3) . . ?
C00R C00S H00S 119.9 . . ?
C00G C00T H00P 109.5 . . ?
C00G C00T H00T 109.5 . . ?
C00G C00T H00U 109.5 . . ?
H00P C00T H00T 109.5 . . ?
H00P C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga01 O002 C008 N006 -5.1(3) . . . . ?
Ga01 O002 C008 C009 175.20(17) . . . . ?
Ga01 O003 N007 C00E -5.0(2) . . . . ?
Ga01 O004 N006 C008 2.8(2) . . . . ?
Ga01 O005 C00E N007 7.6(3) . . . . ?
Ga01 O005 C00E C00D -173.37(18) . . . . ?
O002 C008 C009 C00A -161.1(2) . . . . ?
O002 C008 C009 C00L 18.6(4) . . . . ?
O003 N007 C00E O005 -2.2(3) . . . . ?
O003 N007 C00E C00D 178.8(2) . . . . ?
O004 N006 C008 O002 1.8(3) . . . . ?
O004 N006 C008 C009 -178.46(18) . . . . ?
N006 C008 C009 C00A 19.1(4) . . . . ?
N006 C008 C009 C00L -161.1(2) . . . . ?
C008 C009 C00A C00I -178.9(2) . . . . ?
C008 C009 C00L C00J 179.3(2) . . . . ?
C009 C00A C00I C00C -1.1(4) . . . . ?
C00A C009 C00L C00J -1.0(4) . . . . ?
C00C C00J C00L C009 0.5(4) . . . . ?
C00D C00F C00Q C00R -0.6(4) . . . . ?
C00D C00H C00S C00R -2.5(4) . . . . ?
C00E C00D C00F C00Q -179.4(2) . . . . ?
C00E C00D C00H C00S -179.1(2) . . . . ?
C00F C00D C00E O005 171.0(2) . . . . ?
C00F C00D C00E N007 -10.0(4) . . . . ?
C00F C00D C00H C00S 1.3(4) . . . . ?
C00F C00Q C00R C00S -0.6(5) . . . . ?
C00H C00D C00E O005 -8.6(4) . . . . ?
C00H C00D C00E N007 170.3(2) . . . . ?
C00H C00D C00F C00Q 0.3(4) . . . . ?
C00I C00C C00J C00L -0.3(4) . . . . ?
C00J C00C C00I C00A 0.6(4) . . . . ?
C00K C00B C00O C00M 0.1(5) . . . . ?
C00K C00G C00N C00M 0.2(5) . . . . ?
C00L C009 C00A C00I 1.3(4) . . . . ?
C00N C00G C00K C00B 0.3(4) . . . . ?
C00N C00M C00O C00B 0.4(5) . . . . ?
C00O C00B C00K C00G -0.4(5) . . . . ?
C00O C00M C00N C00G -0.5(5) . . . . ?
C00Q C00R C00S C00H 2.1(5) . . . . ?
C00T C00G C00K C00B -178.9(3) . . . . ?
C00T C00G C00N C00M 179.4(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_game2bpha_auto
_database_code_depnum_ccdc_archive 'CCDC 2330100'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H31 Ga4 N O4)'
_chemical_formula_sum            'C40 H62 Ga8 N2 O8'
_chemical_formula_weight         1256.67
_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                   9.76440(10)
_cell_length_b                   12.35930(10)
_cell_length_c                   22.2325(3)
_cell_angle_alpha                85.4710(10)
_cell_angle_beta                 86.0980(10)
_cell_angle_gamma                77.3800(10)
_cell_volume                     2606.49(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32999
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      80.0560
_cell_measurement_theta_min      3.6530
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    4.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72458
_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 whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_preparation       hexane
_exptl_crystal_recrystallization_method hexane
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.420
_diffrn_reflns_theta_min         3.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    109.00 177.00   0.50    0.33    --  111.50  30.00 150.00  136
  2  ω    104.00 178.00   0.50    0.33    --  111.50  45.00  30.00  148
  3  ω    108.00 178.00   0.50    0.33    --  111.50  30.00 -30.00  140
  4  ω    101.00 178.00   0.50    0.33    --  111.50  80.00 -86.00  154
  5  ω    107.00 178.00   0.50    0.33    --  111.50  15.00-120.00  142
  6  ω     63.00 118.00   0.50    0.33    --  111.50   0.00 -90.00  110
  7  ω     67.00 116.00   0.50    0.33    --  111.50   0.00   0.00   98
  8  ω     76.00 109.00   0.50    0.33    --  111.50   0.00 150.00   66
  9  ω     40.00  66.00   0.50    0.33    --  111.50 -30.00 120.00   52
 10  ω    -20.00  71.00   0.50    0.08    --   50.49 -80.00 150.00  182
 11  ω     41.00 133.00   0.50    0.33    --  111.50 -80.00 150.00  184
 12  ω     41.00  76.00   0.50    0.33    --  111.50 -45.00 150.00   70
 13  ω     41.00  76.00   0.50    0.33    --  111.50 -45.00  60.00   70
 14  ω     41.00  76.00   0.50    0.33    --  111.50 -45.00 120.00   70
 15  ω     41.00 125.00   0.50    0.33    --  111.50 -61.00  30.00  168
 16  ω     41.00  76.00   0.50    0.33    --  111.50 -45.00  30.00   70
 17  ω     41.00  76.00   0.50    0.33    --  111.50 -45.00   0.00   70
 18  ω     40.00  65.00   0.50    0.33    --  111.50 -30.00  60.00   50
 19  ω     41.00  76.00   0.50    0.33    --  111.50 -45.00 -30.00   70
 20  ω     41.00  66.00   0.50    0.33    --  111.50 -30.00 -30.00   50
 21  ω     45.00  76.00   0.50    0.33    --  111.50 -45.00 -60.00   62
 22  ω     40.00  66.00   0.50    0.33    --  111.50 -30.00-180.00   52
 23  ω     42.00  71.00   0.50    0.33    --  111.50 -45.00-180.00   58
 24  ω     69.00 119.00   0.50    0.33    --  111.50 -61.00-150.00  100
 25  ω     41.00 106.00   0.50    0.33    --  111.50 -94.00 -30.00  130
 26  ω     46.00  72.00   0.50    0.33    --  111.50-108.00 -41.14   52
 27  ω     78.00 108.00   0.50    0.33    --  111.50-108.00 -41.14   60
 28  ω     41.00 108.00   0.50    0.33    --  111.50-110.00 -61.85  134
 29  ω     41.00 111.00   0.50    0.33    --  111.50-125.00 -60.00  140
 30  ω     41.00 106.00   0.50    0.33    --  111.50 -94.00   0.00  130
 31  ω     41.00 106.00   0.50    0.33    --  111.50 -94.00  90.00  130
 32  ω     68.00 105.00   0.50    0.33    --  111.50 -94.00  30.00   74
 33  ω     41.00 106.00   0.50    0.33    --  111.50 -94.00 120.00  130
 34  ω     41.00 106.00   0.50    0.33    --  111.50 -94.00 150.00  130
 35  ω     46.00 107.00   0.50    0.33    --  111.50-103.00 160.85  122
 36  ω     41.00 106.00   0.50    0.33    --  111.50 -94.00  60.00  130
 37  ω     34.00  95.00   0.50    0.08    --   50.49-125.00  30.00  122
 38  ω     41.00  77.00   0.50    0.33    --  111.50 -94.00 -60.00   72
 39  ω     78.00 104.00   0.50    0.33    --  111.50 -94.00-120.00   52
 40  ω     73.00 106.00   0.50    0.33    --  111.50 -97.00-171.03   66
 41  ω     43.00 105.00   0.50    0.33    --  111.50 -94.00-150.00  124
 42  ω    -71.00  21.00   0.50    0.08    --  -50.49  80.00 -86.00  184
 43  ω   -111.00 -18.00   0.50    0.33    --  -90.00  80.00 -86.00  186
 44  ω    -56.00  20.00   0.50    0.08    --  -50.49  38.00-180.00  152
 45  ω    -55.00  21.00   0.50    0.08    --  -50.49  19.00 -90.00  152
 46  ω    -99.00 -44.00   0.50    0.08    --  -50.49   0.00 -90.00  110
 47  ω   -161.00 -85.00   0.50    0.33    --  -90.00 -30.00-180.00  152
 48  ω   -122.00 -73.00   0.50    0.08    --  -50.49-125.00 -90.00   98
 49  ω   -122.00 -73.00   0.50    0.08    --  -50.49-125.00   0.00   98
 50  ω   -161.00 -79.00   0.50    0.33    --  -90.00 -80.00 150.00  164
 51  ω    -86.00 -13.00   0.50    0.08    --  -50.49 125.00  30.00  146
;
_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      -0.0212456000
_diffrn_orient_matrix_UB_12      -0.0880402000
_diffrn_orient_matrix_UB_13      0.0507579000
_diffrn_orient_matrix_UB_21      0.1272116000
_diffrn_orient_matrix_UB_22      0.0201736000
_diffrn_orient_matrix_UB_23      0.0314017000
_diffrn_orient_matrix_UB_31      -0.0978664000
_diffrn_orient_matrix_UB_32      0.0907136000
_diffrn_orient_matrix_UB_33      0.0358115000
_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                9858
_reflns_number_total             11188
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         11188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+3.2609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1285
_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 Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C8(H8), C11(H11), C10(H10), C26(H26), C31(H31), C2(H2),
 C5(H5), C9(H9), C32(H32), C28(H28), C22(H22), C29(H29), C3(H3), C4(H4),
 C30(H30), C25(H25), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C40(H40A,
 H40B,H40C), C38(H38A,H38B,H38C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C35(H35A,H35B,H35C)
;
_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
Ga3 Ga 0.35226(4) 0.61642(3) 0.98462(2) 0.02471(10) Uani 1 1 d . . . . .
Ga2 Ga 0.56489(4) 0.75509(3) 0.91811(2) 0.02768(10) Uani 1 1 d . . . . .
Ga1 Ga 0.37867(4) 0.57301(3) 0.84424(2) 0.02848(10) Uani 1 1 d . . . . .
Ga4 Ga 0.62720(4) 0.63715(3) 1.05585(2) 0.02936(11) Uani 1 1 d . . . . .
Ga8 Ga 0.62506(6) 0.46606(4) 0.56082(2) 0.03924(12) Uani 1 1 d . . . . .
Ga7 Ga 0.46003(6) 0.27883(4) 0.61272(2) 0.04173(13) Uani 1 1 d . . . . .
Ga6 Ga 0.72029(6) 0.46753(4) 0.41734(2) 0.04577(14) Uani 1 1 d . . . . .
Ga5 Ga 0.77509(7) 0.23408(4) 0.50735(2) 0.04649(14) Uani 1 1 d . . . . .
O1 O 0.4165(2) 0.72179(17) 0.86573(10) 0.0263(4) Uani 1 1 d . . . . .
O4 O 0.3828(2) 0.51512(18) 0.92544(11) 0.0282(5) Uani 1 1 d . . . . .
O2 O 0.2210(2) 0.75141(18) 0.95149(11) 0.0300(5) Uani 1 1 d . . . . .
O3 O 0.5201(2) 0.66337(19) 0.98484(10) 0.0282(5) Uani 1 1 d . . . . .
O6 O 0.7494(3) 0.3926(2) 0.62679(12) 0.0401(6) Uani 1 1 d . . . . .
O5 O 0.6706(3) 0.2220(2) 0.59052(12) 0.0406(6) Uani 1 1 d . . . . .
O8 O 0.7018(4) 0.3880(2) 0.49457(12) 0.0446(7) Uani 1 1 d . . . . .
N1 N 0.2998(3) 0.8088(2) 0.85947(13) 0.0284(6) Uani 1 1 d . . . . .
O7 O 0.4556(3) 0.4247(2) 0.57837(13) 0.0416(6) Uani 1 1 d . . . . .
N2 N 0.7562(4) 0.2088(3) 0.63935(14) 0.0375(7) Uani 1 1 d . . . . .
C13 C 0.2072(3) 0.8199(2) 0.90636(15) 0.0270(6) Uani 1 1 d . . . . .
C7 C 0.0844(4) 0.9151(3) 0.90831(16) 0.0302(7) Uani 1 1 d . . . . .
C18 C 0.2474(4) 0.5891(3) 1.05967(16) 0.0332(7) Uani 1 1 d . . . . .
H18A H 0.155919 0.575742 1.050642 0.050 Uiso 1 1 calc R U . . .
H18B H 0.233389 0.654040 1.083814 0.050 Uiso 1 1 calc R U . . .
H18C H 0.300108 0.523865 1.082396 0.050 Uiso 1 1 calc R U . . .
C1 C 0.2945(4) 0.8657(3) 0.80067(16) 0.0308(7) Uani 1 1 d . . . . .
C16 C 0.7420(4) 0.7025(3) 0.87147(19) 0.0384(8) Uani 1 1 d . . . . .
H16A H 0.792585 0.632346 0.890663 0.058 Uiso 1 1 calc R U . . .
H16B H 0.800056 0.758119 0.870265 0.058 Uiso 1 1 calc R U . . .
H16C H 0.721732 0.690696 0.830202 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0359(4) 0.8950(3) 0.94057(18) 0.0354(7) Uani 1 1 d . . . . .
H12 H -0.037570 0.822440 0.957878 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7974(4) 0.2996(3) 0.65284(17) 0.0366(8) Uani 1 1 d . . . . .
C15 C 0.5481(4) 0.5192(3) 0.79330(19) 0.0417(8) Uani 1 1 d . . . . .
H15A H 0.550493 0.570329 0.757423 0.063 Uiso 1 1 calc R U . . .
H15B H 0.546938 0.445113 0.780842 0.063 Uiso 1 1 calc R U . . .
H15C H 0.631564 0.515275 0.816180 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1777(4) 0.8759(3) 0.76745(18) 0.0385(8) Uani 1 1 d . . . . .
H6 H 0.097697 0.849896 0.784100 0.046 Uiso 1 1 calc R U . . .
C27 C 0.9008(4) 0.2946(3) 0.69942(17) 0.0365(8) Uani 1 1 d . . . . .
C8 C 0.0870(4) 1.0221(3) 0.88410(18) 0.0395(8) Uani 1 1 d . . . . .
H8 H 0.168585 1.037071 0.862230 0.047 Uiso 1 1 calc R U . . .
C11 C -0.1534(4) 0.9804(3) 0.9475(2) 0.0416(9) Uani 1 1 d . . . . .
H11 H -0.235785 0.966002 0.968898 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1829(4) 0.5989(3) 0.82275(19) 0.0404(8) Uani 1 1 d . . . . .
H14A H 0.121882 0.637797 0.854662 0.061 Uiso 1 1 calc R U . . .
H14B H 0.157709 0.527568 0.818252 0.061 Uiso 1 1 calc R U . . .
H14C H 0.170911 0.644420 0.784550 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7779(5) 0.0999(3) 0.66973(18) 0.0412(8) Uani 1 1 d . . . . .
C19 C 0.5239(5) 0.7280(3) 1.1207(2) 0.0468(10) Uani 1 1 d . . . . .
H19A H 0.430958 0.710446 1.128740 0.070 Uiso 1 1 calc R U . . .
H19B H 0.513059 0.806963 1.107848 0.070 Uiso 1 1 calc R U . . .
H19C H 0.576530 0.711484 1.157458 0.070 Uiso 1 1 calc R U . . .
C10 C -0.1505(4) 1.0849(3) 0.92373(19) 0.0446(9) Uani 1 1 d . . . . .
H10 H -0.231085 1.143116 0.928798 0.054 Uiso 1 1 calc R U . . .
C26 C 0.7681(5) 0.0869(4) 0.73268(19) 0.0468(9) Uani 1 1 d . . . . .
H26 H 0.748008 0.149815 0.756312 0.056 Uiso 1 1 calc R U . . .
C31 C 1.1191(5) 0.2151(3) 0.7457(2) 0.0435(9) Uani 1 1 d . . . . .
H31 H 1.201819 0.158259 0.748639 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4130(4) 0.9019(3) 0.77655(19) 0.0418(9) Uani 1 1 d . . . . .
H2 H 0.493196 0.893380 0.799804 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1795(5) 0.9252(3) 0.70898(19) 0.0463(10) Uani 1 1 d . . . . .
H5 H 0.099568 0.933507 0.685570 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4937(4) 0.9100(3) 0.9376(2) 0.0422(9) Uani 1 1 d . . . . .
H17A H 0.520969 0.959597 0.904551 0.063 Uiso 1 1 calc R U . . .
H17B H 0.533489 0.923080 0.974984 0.063 Uiso 1 1 calc R U . . .
H17C H 0.390983 0.924755 0.943028 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0318(5) 1.1072(3) 0.8923(2) 0.0467(10) Uani 1 1 d . . . . .
H9 H -0.030793 1.180629 0.876273 0.056 Uiso 1 1 calc R U . . .
C32 C 1.0226(4) 0.2109(3) 0.70369(19) 0.0407(8) Uani 1 1 d . . . . .
H32 H 1.039044 0.151276 0.677796 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8237(5) 0.6478(4) 1.0333(2) 0.0518(11) Uani 1 1 d . . . . .
H20A H 0.882259 0.620676 1.067725 0.078 Uiso 1 1 calc R U . . .
H20B H 0.827223 0.725444 1.022006 0.078 Uiso 1 1 calc R U . . .
H20C H 0.858920 0.602529 0.998994 0.078 Uiso 1 1 calc R U . . .
C28 C 0.8799(4) 0.3823(4) 0.7364(2) 0.0431(9) Uani 1 1 d . . . . .
H28 H 0.799417 0.441079 0.732518 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8009(5) 0.0084(4) 0.6354(2) 0.0508(10) Uani 1 1 d . . . . .
H22 H 0.805106 0.018009 0.592573 0.061 Uiso 1 1 calc R U . . .
C29 C 0.9756(5) 0.3849(4) 0.7790(2) 0.0478(10) Uani 1 1 d . . . . .
H29 H 0.958995 0.443900 0.805297 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4130(5) 0.9508(4) 0.7177(2) 0.0493(10) Uani 1 1 d . . . . .
H3 H 0.493270 0.976069 0.700810 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2971(6) 0.9623(3) 0.68452(19) 0.0503(11) Uani 1 1 d . . . . .
H4 H 0.297105 0.995737 0.644562 0.060 Uiso 1 1 calc R U . . .
C30 C 1.0955(5) 0.3017(4) 0.7834(2) 0.0469(9) Uani 1 1 d . . . . .
H30 H 1.161711 0.304119 0.812421 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7885(5) -0.0205(4) 0.7602(2) 0.0541(11) Uani 1 1 d . . . . .
H25 H 0.785152 -0.030689 0.803021 0.065 Uiso 1 1 calc R U . . .
C40 C 0.6414(6) 0.6175(3) 0.5695(2) 0.0528(11) Uani 1 1 d . . . . .
H40A H 0.631756 0.632306 0.612447 0.079 Uiso 1 1 calc R U . . .
H40B H 0.567147 0.669044 0.547862 0.079 Uiso 1 1 calc R U . . .
H40C H 0.733419 0.627716 0.552697 0.079 Uiso 1 1 calc R U . . .
C38 C 0.4509(5) 0.2853(4) 0.70081(19) 0.0494(10) Uani 1 1 d . . . . .
H38A H 0.460930 0.210062 0.719990 0.074 Uiso 1 1 calc R U . . .
H38B H 0.360242 0.330945 0.713990 0.074 Uiso 1 1 calc R U . . .
H38C H 0.527071 0.318270 0.712446 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8179(6) -0.0973(4) 0.6637(2) 0.0585(12) Uani 1 1 d . . . . .
H23 H 0.832755 -0.160134 0.640218 0.070 Uiso 1 1 calc R U . . .
C24 C 0.8132(6) -0.1117(4) 0.7264(3) 0.0590(12) Uani 1 1 d . . . . .
H24 H 0.826998 -0.184271 0.745717 0.071 Uiso 1 1 calc R U . . .
C34 C 0.9758(6) 0.2044(4) 0.5245(3) 0.0619(13) Uani 1 1 d . . . . .
H34A H 0.991949 0.260366 0.550500 0.093 Uiso 1 1 calc R U . . .
H34B H 1.032294 0.207675 0.486512 0.093 Uiso 1 1 calc R U . . .
H34C H 1.002998 0.130365 0.545053 0.093 Uiso 1 1 calc R U . . .
C39 C 0.3727(6) 0.1825(4) 0.5683(2) 0.0598(13) Uani 1 1 d . . . . .
H39A H 0.375987 0.205522 0.525116 0.090 Uiso 1 1 calc R U . . .
H39B H 0.274713 0.188609 0.583162 0.090 Uiso 1 1 calc R U . . .
H39C H 0.424012 0.105239 0.574463 0.090 Uiso 1 1 calc R U . . .
C36 C 0.7184(8) 0.3674(5) 0.3527(2) 0.0699(16) Uani 1 1 d . . . . .
H36A H 0.797597 0.303449 0.356425 0.105 Uiso 1 1 calc R U . . .
H36B H 0.726752 0.407504 0.313237 0.105 Uiso 1 1 calc R U . . .
H36C H 0.630084 0.341516 0.356253 0.105 Uiso 1 1 calc R U . . .
C37 C 0.8722(6) 0.5487(5) 0.4187(3) 0.0708(16) Uani 1 1 d . . . . .
H37A H 0.859986 0.589692 0.455390 0.106 Uiso 1 1 calc R U . . .
H37B H 0.869109 0.601079 0.383100 0.106 Uiso 1 1 calc R U . . .
H37C H 0.963043 0.495935 0.418373 0.106 Uiso 1 1 calc R U . . .
C35 C 0.6935(8) 0.1359(4) 0.4617(2) 0.0706(17) Uani 1 1 d . . . . .
H35A H 0.687132 0.068283 0.486924 0.106 Uiso 1 1 calc R U . . .
H35B H 0.753325 0.115990 0.425297 0.106 Uiso 1 1 calc R U . . .
H35C H 0.599317 0.174379 0.450058 0.106 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
Ga3 O4 1.852(2) . ?
Ga3 O2 1.992(2) . ?
Ga3 O3 1.855(2) . ?
Ga3 C18 1.943(4) . ?
Ga2 O1 2.047(2) . ?
Ga2 O3 1.881(2) . ?
Ga2 C16 1.965(4) . ?
Ga2 C17 1.961(4) . ?
Ga1 O1 2.051(2) . ?
Ga1 O4 1.888(2) . ?
Ga1 C15 1.961(4) . ?
Ga1 C14 1.954(4) . ?
Ga4 O4 1.917(2) 2_667 ?
Ga4 O3 1.920(2) . ?
Ga4 C19 1.979(4) . ?
Ga4 C20 1.980(4) . ?
Ga8 O6 2.000(3) . ?
Ga8 O8 1.849(3) . ?
Ga8 O7 1.845(3) . ?
Ga8 C40 1.938(4) . ?
Ga7 O5 2.062(3) . ?
Ga7 O7 1.894(3) . ?
Ga7 C38 1.962(4) . ?
Ga7 C39 1.966(4) . ?
Ga6 O8 1.928(3) . ?
Ga6 O7 1.932(3) 2_666 ?
Ga6 C36 1.973(5) . ?
Ga6 C37 1.967(6) . ?
Ga5 O5 2.061(3) . ?
Ga5 O8 1.887(3) . ?
Ga5 C34 1.972(6) . ?
Ga5 C35 1.966(5) . ?
O1 N1 1.392(3) . ?
O2 C13 1.256(4) . ?
O6 C33 1.254(5) . ?
O5 N2 1.393(4) . ?
N1 C13 1.328(4) . ?
N1 C1 1.433(4) . ?
N2 C33 1.334(5) . ?
N2 C21 1.437(5) . ?
C13 C7 1.486(4) . ?
C7 C12 1.394(5) . ?
C7 C8 1.393(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1 C6 1.378(6) . ?
C1 C2 1.389(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.388(5) . ?
C33 C27 1.483(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.392(6) . ?
C27 C32 1.399(6) . ?
C27 C28 1.385(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.362(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C26 1.395(6) . ?
C21 C22 1.382(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.381(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(6) . ?
C31 C30 1.383(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9 0.9500 . ?
C32 H32 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.381(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(7) . ?
C4 H4 0.9500 . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.372(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.389(8) . ?
C24 H24 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O4 Ga3 O2 106.42(10) . . ?
O4 Ga3 O3 104.53(11) . . ?
O4 Ga3 C18 120.47(14) . . ?
O3 Ga3 O2 102.77(10) . . ?
O3 Ga3 C18 120.96(14) . . ?
C18 Ga3 O2 99.12(12) . . ?
O3 Ga2 O1 94.25(10) . . ?
O3 Ga2 C16 117.41(13) . . ?
O3 Ga2 C17 107.86(15) . . ?
C16 Ga2 O1 103.23(14) . . ?
C17 Ga2 O1 104.52(14) . . ?
C17 Ga2 C16 123.99(17) . . ?
O4 Ga1 O1 92.93(10) . . ?
O4 Ga1 C15 115.55(15) . . ?
O4 Ga1 C14 106.23(15) . . ?
C15 Ga1 O1 100.10(14) . . ?
C14 Ga1 O1 107.72(13) . . ?
C14 Ga1 C15 127.85(19) . . ?
O4 Ga4 O3 98.05(10) 2_667 . ?
O4 Ga4 C19 109.06(15) 2_667 . ?
O4 Ga4 C20 110.01(17) 2_667 . ?
O3 Ga4 C19 109.71(15) . . ?
O3 Ga4 C20 109.46(16) . . ?
C19 Ga4 C20 118.6(2) . . ?
O8 Ga8 O6 103.02(12) . . ?
O8 Ga8 C40 122.71(18) . . ?
O7 Ga8 O6 105.73(12) . . ?
O7 Ga8 O8 104.25(14) . . ?
O7 Ga8 C40 120.37(19) . . ?
C40 Ga8 O6 97.73(16) . . ?
O7 Ga7 O5 94.34(12) . . ?
O7 Ga7 C38 107.38(17) . . ?
O7 Ga7 C39 117.19(16) . . ?
C38 Ga7 O5 104.18(17) . . ?
C38 Ga7 C39 125.6(2) . . ?
C39 Ga7 O5 102.0(2) . . ?
O8 Ga6 O7 98.46(13) . 2_666 ?
O8 Ga6 C36 108.98(18) . . ?
O8 Ga6 C37 109.3(2) . . ?
O7 Ga6 C36 109.8(2) 2_666 . ?
O7 Ga6 C37 107.4(2) 2_666 . ?
C37 Ga6 C36 120.7(3) . . ?
O8 Ga5 O5 93.97(12) . . ?
O8 Ga5 C34 110.93(19) . . ?
O8 Ga5 C35 116.4(2) . . ?
C34 Ga5 O5 105.10(18) . . ?
C35 Ga5 O5 101.1(2) . . ?
C35 Ga5 C34 123.2(3) . . ?
Ga2 O1 Ga1 130.48(10) . . ?
N1 O1 Ga2 113.63(18) . . ?
N1 O1 Ga1 112.63(18) . . ?
Ga3 O4 Ga1 117.15(11) . . ?
Ga3 O4 Ga4 121.50(12) . 2_667 ?
Ga1 O4 Ga4 119.62(12) . 2_667 ?
C13 O2 Ga3 141.3(2) . . ?
Ga3 O3 Ga2 117.21(12) . . ?
Ga3 O3 Ga4 120.33(12) . . ?
Ga2 O3 Ga4 121.80(12) . . ?
C33 O6 Ga8 142.3(3) . . ?
Ga5 O5 Ga7 128.05(13) . . ?
N2 O5 Ga7 114.0(2) . . ?
N2 O5 Ga5 114.3(2) . . ?
Ga8 O8 Ga6 119.41(15) . . ?
Ga8 O8 Ga5 117.91(14) . . ?
Ga5 O8 Ga6 122.41(16) . . ?
O1 N1 C1 113.4(3) . . ?
C13 N1 O1 115.7(3) . . ?
C13 N1 C1 130.7(3) . . ?
Ga8 O7 Ga7 117.70(15) . . ?
Ga8 O7 Ga6 122.00(14) . 2_666 ?
Ga7 O7 Ga6 118.34(15) . 2_666 ?
O5 N2 C21 113.8(3) . . ?
C33 N2 O5 115.8(3) . . ?
C33 N2 C21 130.3(3) . . ?
O2 C13 N1 121.4(3) . . ?
O2 C13 C7 117.1(3) . . ?
N1 C13 C7 121.5(3) . . ?
C12 C7 C13 116.2(3) . . ?
C8 C7 C13 124.1(3) . . ?
C8 C7 C12 119.5(3) . . ?
Ga3 C18 H18A 109.5 . . ?
Ga3 C18 H18B 109.5 . . ?
Ga3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C1 N1 120.0(3) . . ?
C6 C1 C2 121.3(3) . . ?
C2 C1 N1 118.5(3) . . ?
Ga2 C16 H16A 109.5 . . ?
Ga2 C16 H16B 109.5 . . ?
Ga2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
O6 C33 N2 121.2(4) . . ?
O6 C33 C27 117.5(3) . . ?
N2 C33 C27 121.3(3) . . ?
Ga1 C15 H15A 109.5 . . ?
Ga1 C15 H15B 109.5 . . ?
Ga1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C32 C27 C33 122.8(4) . . ?
C28 C27 C33 117.5(4) . . ?
C28 C27 C32 119.4(4) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
Ga1 C14 H14A 109.5 . . ?
Ga1 C14 H14B 109.5 . . ?
Ga1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C21 N2 120.6(4) . . ?
C22 C21 N2 118.8(4) . . ?
C22 C21 C26 120.6(4) . . ?
Ga4 C19 H19A 109.5 . . ?
Ga4 C19 H19B 109.5 . . ?
Ga4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C21 C26 H26 120.7 . . ?
C21 C26 C25 118.5(4) . . ?
C25 C26 H26 120.7 . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
Ga2 C17 H17A 109.5 . . ?
Ga2 C17 H17B 109.5 . . ?
Ga2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
Ga4 C20 H20A 109.5 . . ?
Ga4 C20 H20B 109.5 . . ?
Ga4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
Ga8 C40 H40A 109.5 . . ?
Ga8 C40 H40B 109.5 . . ?
Ga8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Ga7 C38 H38A 109.5 . . ?
Ga7 C38 H38B 109.5 . . ?
Ga7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
Ga5 C34 H34A 109.5 . . ?
Ga5 C34 H34B 109.5 . . ?
Ga5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Ga7 C39 H39A 109.5 . . ?
Ga7 C39 H39B 109.5 . . ?
Ga7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Ga6 C36 H36A 109.5 . . ?
Ga6 C36 H36B 109.5 . . ?
Ga6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Ga6 C37 H37A 109.5 . . ?
Ga6 C37 H37B 109.5 . . ?
Ga6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Ga5 C35 H35A 109.5 . . ?
Ga5 C35 H35B 109.5 . . ?
Ga5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Ga3 O2 C13 N1 3.5(6) . . . . ?
Ga3 O2 C13 C7 -175.3(3) . . . . ?
Ga2 O1 N1 C13 -77.8(3) . . . . ?
Ga2 O1 N1 C1 107.3(3) . . . . ?
Ga1 O1 N1 C13 84.0(3) . . . . ?
Ga1 O1 N1 C1 -90.9(3) . . . . ?
Ga8 O6 C33 N2 -5.0(7) . . . . ?
Ga8 O6 C33 C27 175.4(3) . . . . ?
Ga7 O5 N2 C33 -85.3(3) . . . . ?
Ga7 O5 N2 C21 90.7(3) . . . . ?
Ga5 O5 N2 C33 74.9(4) . . . . ?
Ga5 O5 N2 C21 -109.2(3) . . . . ?
O1 Ga2 O3 Ga3 -14.34(14) . . . . ?
O1 Ga2 O3 Ga4 174.91(13) . . . . ?
O1 Ga1 O4 Ga3 20.99(14) . . . . ?
O1 Ga1 O4 Ga4 -173.76(13) . . . 2_667 ?
O1 N1 C13 O2 -4.4(5) . . . . ?
O1 N1 C13 C7 174.3(3) . . . . ?
O1 N1 C1 C6 124.4(3) . . . . ?
O1 N1 C1 C2 -50.6(4) . . . . ?
O4 Ga3 O3 Ga2 71.00(14) . . . . ?
O4 Ga3 O3 Ga4 -118.11(14) . . . . ?
O2 Ga3 O4 Ga1 31.91(16) . . . . ?
O2 Ga3 O4 Ga4 -133.05(13) . . . 2_667 ?
O2 Ga3 O3 Ga2 -39.99(15) . . . . ?
O2 Ga3 O3 Ga4 130.90(13) . . . . ?
O2 C13 C7 C12 -31.5(5) . . . . ?
O2 C13 C7 C8 143.7(4) . . . . ?
O3 Ga3 O4 Ga1 -76.42(14) . . . . ?
O3 Ga3 O4 Ga4 118.62(14) . . . 2_667 ?
O6 Ga8 O8 Ga6 -137.86(17) . . . . ?
O6 Ga8 O8 Ga5 36.3(2) . . . . ?
O6 Ga8 O7 Ga7 -36.25(19) . . . . ?
O6 Ga8 O7 Ga6 127.54(16) . . . 2_666 ?
O6 C33 C27 C32 -136.7(4) . . . . ?
O6 C33 C27 C28 37.7(5) . . . . ?
O5 Ga7 O7 Ga8 -15.41(17) . . . . ?
O5 Ga7 O7 Ga6 -179.81(16) . . . 2_666 ?
O5 Ga5 O8 Ga8 17.57(19) . . . . ?
O5 Ga5 O8 Ga6 -168.45(19) . . . . ?
O5 N2 C33 O6 7.0(5) . . . . ?
O5 N2 C33 C27 -173.4(3) . . . . ?
O5 N2 C21 C26 -135.0(4) . . . . ?
O5 N2 C21 C22 41.5(5) . . . . ?
O8 Ga8 O7 Ga7 71.99(18) . . . . ?
O8 Ga8 O7 Ga6 -124.22(17) . . . 2_666 ?
N1 C13 C7 C12 149.7(3) . . . . ?
N1 C13 C7 C8 -35.1(6) . . . . ?
N1 C1 C6 C5 -175.9(3) . . . . ?
N1 C1 C2 C3 175.8(3) . . . . ?
O7 Ga8 O8 Ga6 111.90(18) . . . . ?
O7 Ga8 O8 Ga5 -73.9(2) . . . . ?
N2 C33 C27 C32 43.7(6) . . . . ?
N2 C33 C27 C28 -142.0(4) . . . . ?
N2 C21 C26 C25 179.3(4) . . . . ?
N2 C21 C22 C23 -178.0(5) . . . . ?
C13 N1 C1 C6 -49.5(5) . . . . ?
C13 N1 C1 C2 135.5(4) . . . . ?
C13 C7 C12 C11 176.6(4) . . . . ?
C13 C7 C8 C9 -175.4(4) . . . . ?
C7 C12 C11 C10 -1.2(6) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C18 Ga3 O4 Ga1 143.32(15) . . . . ?
C18 Ga3 O4 Ga4 -21.6(2) . . . 2_667 ?
C18 Ga3 O3 Ga2 -148.98(15) . . . . ?
C18 Ga3 O3 Ga4 21.9(2) . . . . ?
C1 N1 C13 O2 169.4(3) . . . . ?
C1 N1 C13 C7 -11.9(6) . . . . ?
C1 C6 C5 C4 0.6(6) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C16 Ga2 O3 Ga3 -121.62(17) . . . . ?
C16 Ga2 O3 Ga4 67.6(2) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
C12 C11 C10 C9 0.3(7) . . . . ?
C33 N2 C21 C26 40.3(7) . . . . ?
C33 N2 C21 C22 -143.3(5) . . . . ?
C33 C27 C32 C31 175.8(4) . . . . ?
C33 C27 C28 C29 -177.3(4) . . . . ?
C15 Ga1 O4 Ga3 123.64(17) . . . . ?
C15 Ga1 O4 Ga4 -71.11(19) . . . 2_667 ?
C6 C1 C2 C3 0.8(6) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C27 C28 C29 C30 2.3(7) . . . . ?
C8 C7 C12 C11 1.3(6) . . . . ?
C11 C10 C9 C8 0.6(7) . . . . ?
C14 Ga1 O4 Ga3 -88.42(17) . . . . ?
C14 Ga1 O4 Ga4 76.83(18) . . . 2_667 ?
C21 N2 C33 O6 -168.1(4) . . . . ?
C21 N2 C33 C27 11.5(6) . . . . ?
C21 C26 C25 C24 -2.1(7) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C26 C21 C22 C23 -1.6(7) . . . . ?
C26 C25 C24 C23 -0.1(8) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C17 Ga2 O3 Ga3 92.41(18) . . . . ?
C17 Ga2 O3 Ga4 -78.34(19) . . . . ?
C32 C27 C28 C29 -2.7(6) . . . . ?
C32 C31 C30 C29 -0.4(7) . . . . ?
C28 C27 C32 C31 1.6(6) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C22 C21 C26 C25 2.9(7) . . . . ?
C22 C23 C24 C25 1.5(8) . . . . ?
C30 C31 C32 C27 0.0(6) . . . . ?
C40 Ga8 O8 Ga6 -29.6(3) . . . . ?
C40 Ga8 O8 Ga5 144.5(2) . . . . ?
C40 Ga8 O7 Ga7 -145.3(2) . . . . ?
C40 Ga8 O7 Ga6 18.4(3) . . . 2_666 ?
C38 Ga7 O7 Ga8 90.9(2) . . . . ?
C38 Ga7 O7 Ga6 -73.5(2) . . . 2_666 ?
C34 Ga5 O8 Ga8 -90.3(2) . . . . ?
C34 Ga5 O8 Ga6 83.7(3) . . . . ?
C39 Ga7 O7 Ga8 -121.3(3) . . . . ?
C39 Ga7 O7 Ga6 74.3(3) . . . 2_666 ?
C35 Ga5 O8 Ga8 122.1(3) . . . . ?
C35 Ga5 O8 Ga6 -63.9(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 2.324
_oxdiff_exptl_absorpt_empirical_full_min 0.474
####################################################################### 
# 
# 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_game2bpha-h_auto
_database_code_depnum_ccdc_archive 'CCDC 2330099'
loop_
_audit_author_name
_audit_author_address
'Rebekah Duffin'
;Monash University
Australia
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2024-02-01
_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        
'mono-methyl gallium bis-N-Benzoyl-N-phenylhydroxamate'
_chemical_formula_moiety         'C27 H23 Ga N2 O4'
_chemical_formula_sum            'C27 H23 Ga N2 O4'
_chemical_formula_weight         509.19
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3324(3)
_cell_length_b                   9.3198(2)
_cell_length_c                   18.1798(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.647(2)
_cell_angle_gamma                90
_cell_volume                     2400.77(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19143
_cell_measurement_temperature    123.01(13)
_cell_measurement_theta_max      30.8430
_cell_measurement_theta_min      3.2970
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75097
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.969
_diffrn_reflns_theta_min         3.317
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(13)
_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 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00 105.00   0.50    2.20    --   22.09  38.00  60.00  266
  2  ω     77.00 102.00   0.50    2.20    --   22.09  57.00   0.00   50
  3  ω    -12.00  35.00   0.50    2.20    --   22.09  57.00   0.00   94
  4  ω    -63.00 105.00   0.50    2.20    --   22.09  25.00   2.00  336
  5  ω   -112.00  47.00   0.50    2.20    --  -22.17 -25.00-161.00  318
  6  ω   -116.00 -69.00   0.50    2.20    --  -22.17-178.00 -60.00   94
  7  ω    -23.00  13.00   0.50    2.20    --  -22.17 -99.00 -60.00   72
  8  ω    -20.00   7.00   0.50    2.20    --  -22.17 -99.00-180.00   54
;
_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      0.0443919000
_diffrn_orient_matrix_UB_12      0.0044354000
_diffrn_orient_matrix_UB_13      -0.0126390000
_diffrn_orient_matrix_UB_21      0.0226223000
_diffrn_orient_matrix_UB_22      -0.0245030000
_diffrn_orient_matrix_UB_23      0.0351324000
_diffrn_orient_matrix_UB_31      -0.0049142000
_diffrn_orient_matrix_UB_32      -0.0718947000
_diffrn_orient_matrix_UB_33      -0.0127960000
_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                5488
_reflns_number_total             6818
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.024
_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)+(0.0314P)²+1.7160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0936
_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 Aromatic/amide H refined with riding coordinates:
 C16(H16), C26(H26), C20(H20), C22(H22), C19(H19), C18(H18), C23(H23),
 C11(H11), C13(H13), C3(H3), C17(H17), C25(H25), C9(H9), C7(H7), C10(H10),
 C24(H24), C4(H4), C12(H12), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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 0.25889(2) 0.59908(2) 0.42630(2) 0.01892(7) Uani 1 1 d . . . . .
O2 O 0.39708(9) 0.65020(15) 0.43237(7) 0.0199(3) Uani 1 1 d . . . . .
O4 O 0.29380(9) 0.60536(15) 0.53309(7) 0.0229(3) Uani 1 1 d . . . . .
O3 O 0.27877(10) 0.44434(16) 0.36092(8) 0.0258(3) Uani 1 1 d . . . . .
O1 O 0.15667(10) 0.46428(16) 0.44955(8) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.38212(11) 0.66143(17) 0.55294(9) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.20213(12) 0.35558(19) 0.35122(10) 0.0237(3) Uani 1 1 d . . . . .
C14 C 0.43294(12) 0.68611(19) 0.49939(9) 0.0149(3) Uani 1 1 d . . . . .
C15 C 0.52453(12) 0.7603(2) 0.51147(10) 0.0170(3) Uani 1 1 d . . . . .
C16 C 0.59265(13) 0.7201(2) 0.46827(11) 0.0222(4) Uani 1 1 d . . . . .
H16 H 0.581850 0.640135 0.435728 0.027 Uiso 1 1 calc R U . . .
C21 C 0.41058(13) 0.6765(2) 0.63184(10) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.14314(14) 0.3638(2) 0.40032(11) 0.0206(4) Uani 1 1 d . . . . .
C27 C 0.18680(15) 0.7599(2) 0.37728(13) 0.0286(4) Uani 1 1 d . . . . .
H27A H 0.157260 0.813618 0.414009 0.043 Uiso 1 1 calc R U . . .
H27B H 0.137803 0.723278 0.338395 0.043 Uiso 1 1 calc R U . . .
H27C H 0.229253 0.823438 0.354903 0.043 Uiso 1 1 calc R U . . .
C26 C 0.35274(15) 0.7549(2) 0.67207(11) 0.0250(4) Uani 1 1 d . . . . .
H26 H 0.296769 0.798871 0.647590 0.030 Uiso 1 1 calc R U . . .
C20 C 0.54106(14) 0.8777(2) 0.55921(11) 0.0232(4) Uani 1 1 d . . . . .
H20 H 0.495324 0.904859 0.589363 0.028 Uiso 1 1 calc R U . . .
C22 C 0.49101(14) 0.6091(2) 0.66653(11) 0.0223(4) Uani 1 1 d . . . . .
H22 H 0.529308 0.554525 0.638547 0.027 Uiso 1 1 calc R U . . .
C19 C 0.62440(15) 0.9546(2) 0.56259(11) 0.0265(4) Uani 1 1 d . . . . .
H19 H 0.635422 1.035170 0.594764 0.032 Uiso 1 1 calc R U . . .
C2 C 0.06367(14) 0.2638(2) 0.40270(11) 0.0228(4) Uani 1 1 d . . . . .
C18 C 0.69177(15) 0.9144(3) 0.51914(12) 0.0293(5) Uani 1 1 d . . . . .
H18 H 0.748596 0.967777 0.521332 0.035 Uiso 1 1 calc R U . . .
C23 C 0.51500(15) 0.6225(2) 0.74322(11) 0.0272(4) Uani 1 1 d . . . . .
H23 H 0.570534 0.577558 0.767848 0.033 Uiso 1 1 calc R U . . .
C11 C 0.18590(18) 0.1005(3) 0.15906(13) 0.0349(5) Uani 1 1 d . . . . .
H11 H 0.182907 0.042621 0.115755 0.042 Uiso 1 1 calc R U . . .
C13 C 0.27483(15) 0.1969(2) 0.27071(12) 0.0267(4) Uani 1 1 d . . . . .
H13 H 0.332629 0.205867 0.303629 0.032 Uiso 1 1 calc R U . . .
C8 C 0.19461(14) 0.2675(2) 0.28560(11) 0.0235(4) Uani 1 1 d . . . . .
C3 C -0.01743(15) 0.3189(2) 0.42636(12) 0.0288(4) Uani 1 1 d . . . . .
H3 H -0.020448 0.417310 0.439358 0.035 Uiso 1 1 calc R U . . .
C17 C 0.67619(14) 0.7969(3) 0.47274(12) 0.0291(5) Uani 1 1 d . . . . .
H17 H 0.722908 0.768382 0.443756 0.035 Uiso 1 1 calc R U . . .
C25 C 0.37805(16) 0.7676(3) 0.74821(12) 0.0308(5) Uani 1 1 d . . . . .
H25 H 0.339947 0.822477 0.776219 0.037 Uiso 1 1 calc R U . . .
C9 C 0.11031(16) 0.2582(3) 0.23675(12) 0.0313(5) Uani 1 1 d . . . . .
H9 H 0.056255 0.309846 0.246256 0.038 Uiso 1 1 calc R U . . .
C7 C 0.06911(15) 0.1187(2) 0.38675(12) 0.0269(4) Uani 1 1 d . . . . .
H7 H 0.124740 0.080460 0.371754 0.032 Uiso 1 1 calc R U . . .
C10 C 0.10613(17) 0.1724(3) 0.17391(14) 0.0371(5) Uani 1 1 d . . . . .
H10 H 0.048387 0.162964 0.140953 0.044 Uiso 1 1 calc R U . . .
C24 C 0.45868(17) 0.7008(3) 0.78387(11) 0.0307(5) Uani 1 1 d . . . . .
H24 H 0.475281 0.708836 0.836301 0.037 Uiso 1 1 calc R U . . .
C4 C -0.09360(16) 0.2290(3) 0.43080(14) 0.0353(5) Uani 1 1 d . . . . .
H4 H -0.149531 0.266821 0.445495 0.042 Uiso 1 1 calc R U . . .
C12 C 0.26977(17) 0.1131(2) 0.20725(13) 0.0322(5) Uani 1 1 d . . . . .
H12 H 0.324356 0.063917 0.196817 0.039 Uiso 1 1 calc R U . . .
C5 C -0.08865(16) 0.0858(3) 0.41408(14) 0.0355(5) Uani 1 1 d . . . . .
H5 H -0.141121 0.024924 0.417078 0.043 Uiso 1 1 calc R U . . .
C6 C -0.00694(16) 0.0298(3) 0.39278(14) 0.0333(5) Uani 1 1 d . . . . .
H6 H -0.003148 -0.069719 0.382312 0.040 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 O2 2.0239(13) . ?
Ga1 O4 1.9316(14) . ?
Ga1 O3 1.9172(14) . ?
Ga1 O1 2.0223(14) . ?
Ga1 C27 1.958(2) . ?
O2 C14 1.293(2) . ?
O4 N2 1.367(2) . ?
O3 N1 1.365(2) . ?
O1 C1 1.290(2) . ?
N2 C14 1.321(2) . ?
N2 C21 1.438(2) . ?
N1 C1 1.321(2) . ?
N1 C8 1.439(3) . ?
C14 C15 1.471(2) . ?
C15 C16 1.393(2) . ?
C15 C20 1.394(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C21 C26 1.392(3) . ?
C21 C22 1.379(3) . ?
C1 C2 1.477(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(3) . ?
C11 C12 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.386(3) . ?
C13 C12 1.386(3) . ?
C8 C9 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C17 H17 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(3) . ?
C10 H10 0.9500 . ?
C24 H24 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.373(3) . ?
C12 H12 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ga1 O2 80.47(5) . . ?
O4 Ga1 O1 83.98(6) . . ?
O4 Ga1 C27 118.27(8) . . ?
O3 Ga1 O2 88.59(6) . . ?
O3 Ga1 O4 127.28(6) . . ?
O3 Ga1 O1 80.92(6) . . ?
O3 Ga1 C27 114.29(8) . . ?
O1 Ga1 O2 150.30(6) . . ?
C27 Ga1 O2 106.84(8) . . ?
C27 Ga1 O1 102.80(8) . . ?
C14 O2 Ga1 111.07(11) . . ?
N2 O4 Ga1 111.51(10) . . ?
N1 O3 Ga1 110.13(11) . . ?
C1 O1 Ga1 110.13(12) . . ?
O4 N2 C21 114.40(14) . . ?
C14 N2 O4 117.61(15) . . ?
C14 N2 C21 127.82(16) . . ?
O3 N1 C8 114.30(15) . . ?
C1 N1 O3 117.52(16) . . ?
C1 N1 C8 128.14(17) . . ?
O2 C14 N2 117.66(16) . . ?
O2 C14 C15 118.81(15) . . ?
N2 C14 C15 123.40(16) . . ?
C16 C15 C14 118.33(16) . . ?
C16 C15 C20 119.60(17) . . ?
C20 C15 C14 121.76(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.04(18) . . ?
C17 C16 H16 120.0 . . ?
C26 C21 N2 118.24(18) . . ?
C22 C21 N2 120.26(17) . . ?
C22 C21 C26 121.43(18) . . ?
O1 C1 N1 117.80(18) . . ?
O1 C1 C2 118.28(17) . . ?
N1 C1 C2 123.92(18) . . ?
Ga1 C27 H27A 109.5 . . ?
Ga1 C27 H27B 109.5 . . ?
Ga1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 118.9(2) . . ?
C25 C26 H26 120.5 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.87(18) . . ?
C19 C20 H20 120.1 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.75(18) . . ?
C23 C22 H22 120.6 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.22(19) . . ?
C18 C19 H19 119.9 . . ?
C3 C2 C1 117.28(18) . . ?
C7 C2 C1 122.74(18) . . ?
C7 C2 C3 119.88(19) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.99(19) . . ?
C17 C18 H18 120.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C8 119.3(2) . . ?
C13 C8 N1 118.15(18) . . ?
C13 C8 C9 120.81(19) . . ?
C9 C8 N1 120.98(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.27(19) . . ?
C18 C17 H17 119.9 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.33(19) . . ?
C24 C25 H25 119.8 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O2 C14 N2 11.0(2) . . . . ?
Ga1 O2 C14 C15 -164.98(13) . . . . ?
Ga1 O4 N2 C14 -7.6(2) . . . . ?
Ga1 O4 N2 C21 176.78(12) . . . . ?
Ga1 O3 N1 C1 -18.1(2) . . . . ?
Ga1 O3 N1 C8 159.60(14) . . . . ?
Ga1 O1 C1 N1 7.6(2) . . . . ?
Ga1 O1 C1 C2 -173.15(14) . . . . ?
O2 C14 C15 C16 -36.9(3) . . . . ?
O2 C14 C15 C20 136.70(19) . . . . ?
O4 N2 C14 O2 -2.7(3) . . . . ?
O4 N2 C14 C15 173.12(16) . . . . ?
O4 N2 C21 C26 -55.3(2) . . . . ?
O4 N2 C21 C22 121.90(19) . . . . ?
O3 N1 C1 O1 6.7(3) . . . . ?
O3 N1 C1 C2 -172.44(18) . . . . ?
O3 N1 C8 C13 46.2(3) . . . . ?
O3 N1 C8 C9 -131.1(2) . . . . ?
O1 C1 C2 C3 33.5(3) . . . . ?
O1 C1 C2 C7 -142.7(2) . . . . ?
N2 C14 C15 C16 147.30(19) . . . . ?
N2 C14 C15 C20 -39.1(3) . . . . ?
N2 C21 C26 C25 178.59(18) . . . . ?
N2 C21 C22 C23 -178.18(17) . . . . ?
N1 C1 C2 C3 -147.3(2) . . . . ?
N1 C1 C2 C7 36.5(3) . . . . ?
N1 C8 C9 C10 179.7(2) . . . . ?
C14 N2 C21 C26 129.6(2) . . . . ?
C14 N2 C21 C22 -53.2(3) . . . . ?
C14 C15 C16 C17 173.62(18) . . . . ?
C14 C15 C20 C19 -172.65(18) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C15 C20 C19 C18 -0.6(3) . . . . ?
C16 C15 C20 C19 0.9(3) . . . . ?
C21 N2 C14 O2 172.30(17) . . . . ?
C21 N2 C14 C15 -11.9(3) . . . . ?
C21 C26 C25 C24 -1.3(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C1 N1 C8 C13 -136.4(2) . . . . ?
C1 N1 C8 C9 46.3(3) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C1 C2 C7 C6 177.6(2) . . . . ?
C26 C21 C22 C23 -1.1(3) . . . . ?
C26 C25 C24 C23 0.9(3) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
C20 C19 C18 C17 -0.4(3) . . . . ?
C22 C21 C26 C25 1.5(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C19 C18 C17 C16 1.2(3) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C2 C7 C6 C5 0.6(4) . . . . ?
C13 C8 C9 C10 2.5(3) . . . . ?
C8 N1 C1 O1 -170.61(19) . . . . ?
C8 N1 C1 C2 10.2(3) . . . . ?
C8 C13 C12 C11 0.4(3) . . . . ?
C8 C9 C10 C11 -1.9(4) . . . . ?
C3 C2 C7 C6 1.5(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C7 C2 C3 C4 -2.7(3) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C12 C11 C10 C9 0.6(4) . . . . ?
C12 C13 C8 N1 -179.04(19) . . . . ?
C12 C13 C8 C9 -1.8(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 2.104
_oxdiff_exptl_absorpt_empirical_full_min 0.728
