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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2395061'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.965 Why?
RESPONSE: Goniometer constraints at Australian Synchrotron
;
# Added during the CSD deposition process: Thursday 31 October 2024 12:34 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 F Ga N4 O5'
_chemical_formula_weight         585.32

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'
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   26.084(5)
_cell_length_b                   7.3810(15)
_cell_length_c                   13.419(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.08(3)
_cell_angle_gamma                90
_cell_volume                     2579.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(2)

_cell_measurement_reflns_used    982
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      22.16

_exptl_crystal_description       PRISM
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.120
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7197
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.710755
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'

_diffrn_radiation_monochromator  'Silicon Double Crystal'

_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean 13.3
_diffrn_reflns_number            31848
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.782
_diffrn_reflns_theta_max         29.117
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             5411
_reflns_number_gt                4693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+0.4270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5411
_refine_ls_number_parameters     354
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.84752(2) 0.64576(3) 0.52584(2) 0.03270(10) Uani 1 1 d . . . . .
F1 F 0.83604(5) 0.88881(18) 0.52680(9) 0.0412(3) Uani 1 1 d . . . . .
O1 O 0.91422(6) 0.6768(2) 0.60202(11) 0.0382(3) Uani 1 1 d . . . . .
O2 O 0.80735(6) 0.5842(2) 0.63711(10) 0.0376(3) Uani 1 1 d . . . . .
O3 O 0.79224(7) 0.3658(2) 0.74593(12) 0.0478(4) Uani 1 1 d . . . . .
N2 N 0.78815(7) 0.5982(2) 0.41401(13) 0.0350(4) Uani 1 1 d . . . . .
O4 O 0.98948(7) 0.8165(3) 0.58805(13) 0.0490(4) Uani 1 1 d . . . . .
N1 N 0.89523(8) 0.6450(2) 0.40647(14) 0.0369(4) Uani 1 1 d . . . . .
N3 N 0.85683(7) 0.3622(2) 0.51808(13) 0.0355(4) Uani 1 1 d . . . . .
O5 O 1.03044(9) 0.8946(3) 0.77746(15) 0.0636(5) Uani 1 1 d DG . . . .
N4 N 0.33840(8) 0.7040(3) -0.08904(16) 0.0475(5) Uani 1 1 d . . . . .
C16 C 0.74639(9) 0.7359(3) 0.42609(17) 0.0399(5) Uani 1 1 d . . . . .
H16A H 0.759665 0.855932 0.406948 0.048 Uiso 1 1 calc R U . . .
H16B H 0.739242 0.742108 0.497726 0.048 Uiso 1 1 calc R U . . .
C10 C 0.81106(9) 0.6107(3) 0.31408(16) 0.0393(5) Uani 1 1 d . . . . .
H10A H 0.786651 0.672843 0.266495 0.047 Uiso 1 1 calc R U . . .
H10B H 0.816949 0.487086 0.288390 0.047 Uiso 1 1 calc R U . . .
C15 C 0.81389(9) 0.4224(3) 0.67357(15) 0.0389(5) Uani 1 1 d . . . . .
C17 C 0.69622(8) 0.7037(3) 0.36737(17) 0.0399(5) Uani 1 1 d . . . . .
C19 C 0.63921(10) 0.7622(3) 0.22221(18) 0.0457(5) Uani 1 1 d . . . . .
H19 H 0.633869 0.815259 0.157976 0.055 Uiso 1 1 calc R U . . .
C7 C 0.90851(9) 0.3340(3) 0.47957(17) 0.0406(5) Uani 1 1 d . . . . .
H7A H 0.912645 0.205752 0.460035 0.049 Uiso 1 1 calc R U . . .
H7B H 0.935281 0.363164 0.532229 0.049 Uiso 1 1 calc R U . . .
C18 C 0.68663(9) 0.7830(3) 0.27334(18) 0.0439(5) Uani 1 1 d . . . . .
H18 H 0.712778 0.851565 0.244245 0.053 Uiso 1 1 calc R U . . .
C9 C 0.76998(8) 0.4125(3) 0.43493(16) 0.0371(4) Uani 1 1 d . . . . .
H9A H 0.747222 0.369503 0.378395 0.045 Uiso 1 1 calc R U . . .
H9B H 0.749969 0.413622 0.495557 0.045 Uiso 1 1 calc R U . . .
C6 C 0.91447(9) 0.4575(3) 0.38870(16) 0.0410(5) Uani 1 1 d . . . . .
H6A H 0.951153 0.463295 0.373477 0.049 Uiso 1 1 calc R U . . .
H6B H 0.895209 0.404897 0.330056 0.049 Uiso 1 1 calc R U . . .
C21 C 0.60930(9) 0.5866(3) 0.35670(18) 0.0441(5) Uani 1 1 d . . . . .
H21 H 0.583106 0.518616 0.386037 0.053 Uiso 1 1 calc R U . . .
C22 C 0.65661(9) 0.6056(3) 0.40770(18) 0.0434(5) Uani 1 1 d . . . . .
H22 H 0.662175 0.550725 0.471401 0.052 Uiso 1 1 calc R U . . .
C12 C 0.85222(9) 0.3021(3) 0.62239(16) 0.0398(5) Uani 1 1 d . . . . .
H12A H 0.886165 0.308928 0.658923 0.048 Uiso 1 1 calc R U . . .
H12B H 0.840471 0.174553 0.623246 0.048 Uiso 1 1 calc R U . . .
C13 C 0.93744(9) 0.7703(3) 0.43902(17) 0.0413(5) Uani 1 1 d . . . . .
H13A H 0.927506 0.896316 0.421759 0.050 Uiso 1 1 calc R U . . .
H13B H 0.968693 0.740101 0.403701 0.050 Uiso 1 1 calc R U . . .
C20 C 0.59928(9) 0.6659(3) 0.26247(19) 0.0430(5) Uani 1 1 d . . . . .
C11 C 0.86192(9) 0.7144(3) 0.32084(16) 0.0400(5) Uani 1 1 d . . . . .
H11A H 0.879687 0.699289 0.258013 0.048 Uiso 1 1 calc R U . . .
H11B H 0.855212 0.845203 0.330180 0.048 Uiso 1 1 calc R U . . .
C14 C 0.94884(9) 0.7548(3) 0.55185(17) 0.0399(5) Uani 1 1 d . . . . .
C24 C 0.53426(9) 0.7102(3) 0.12153(19) 0.0468(5) Uani 1 1 d . . . . .
H24 H 0.560148 0.771522 0.087494 0.056 Uiso 1 1 calc R U . . .
C28 C 0.38671(9) 0.6950(3) -0.03923(18) 0.0429(5) Uani 1 1 d . . . . .
C8 C 0.81548(9) 0.2847(3) 0.45025(16) 0.0392(5) Uani 1 1 d . . . . .
H8A H 0.803611 0.169166 0.478532 0.047 Uiso 1 1 calc R U . . .
H8B H 0.829576 0.257953 0.384801 0.047 Uiso 1 1 calc R U . . .
C25 C 0.48396(9) 0.6975(3) 0.06839(18) 0.0435(5) Uani 1 1 d . . . . .
C27 C 0.42916(9) 0.7811(3) -0.07710(19) 0.0458(5) Uani 1 1 d . . . . .
H27 H 0.425717 0.840358 -0.139951 0.055 Uiso 1 1 calc R U . . .
C29 C 0.39462(9) 0.6036(3) 0.05299(19) 0.0454(5) Uani 1 1 d . . . . .
H29 H 0.366972 0.539039 0.079611 0.055 Uiso 1 1 calc R U . . .
C30 C 0.44162(9) 0.6064(3) 0.10494(19) 0.0449(5) Uani 1 1 d . . . . .
H30 H 0.445488 0.545101 0.167133 0.054 Uiso 1 1 calc R U . . .
C26 C 0.47619(9) 0.7813(3) -0.02419(19) 0.0474(5) Uani 1 1 d . . . . .
H26 H 0.504314 0.840948 -0.052161 0.057 Uiso 1 1 calc R U . . .
C23 C 0.54825(9) 0.6464(3) 0.2118(2) 0.0448(5) Uani 1 1 d . . . . .
H23 H 0.523020 0.582806 0.246490 0.054 Uiso 1 1 calc R U . . .
C32 C 0.30008(10) 0.5748(4) -0.0603(2) 0.0530(6) Uani 1 1 d . . . . .
H32A H 0.313047 0.451417 -0.068783 0.079 Uiso 1 1 calc R U . . .
H32B H 0.268557 0.591381 -0.102389 0.079 Uiso 1 1 calc R U . . .
H32C H 0.292716 0.594049 0.009779 0.079 Uiso 1 1 calc R U . . .
C31 C 0.33477(10) 0.7525(4) -0.1937(2) 0.0516(6) Uani 1 1 d . . . . .
H31A H 0.349782 0.872865 -0.202306 0.077 Uiso 1 1 calc R U . . .
H31B H 0.298621 0.754184 -0.217663 0.077 Uiso 1 1 calc R U . . .
H31C H 0.353463 0.663406 -0.231889 0.077 Uiso 1 1 calc R U . . .
H5A H 1.0142(11) 0.872(3) 0.7204(14) 0.077 Uiso 1 1 d D U . . .
H5B H 1.0468(11) 0.997(3) 0.7757(12) 0.077 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 F1 1.8189(14) . ?
Ga1 O2 1.9240(15) . ?
Ga1 O1 1.9832(16) . ?
Ga1 N1 2.081(2) . ?
Ga1 N3 2.1101(17) . ?
Ga1 N2 2.1268(19) . ?
O1 C14 1.291(3) . ?
O2 C15 1.298(3) . ?
O3 C15 1.223(3) . ?
N2 C9 1.482(3) . ?
N2 C10 1.500(3) . ?
N2 C16 1.505(3) . ?
O4 C14 1.229(3) . ?
N1 C13 1.485(3) . ?
N1 C11 1.494(3) . ?
N1 C6 1.495(3) . ?
N3 C12 1.480(3) . ?
N3 C7 1.484(3) . ?
N3 C8 1.488(3) . ?
O5 H5A 0.871(9) . ?
O5 H5B 0.873(10) . ?
N4 C28 1.396(3) . ?
N4 C31 1.447(3) . ?
N4 C32 1.449(3) . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C10 C11 1.530(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C15 C12 1.528(3) . ?
C17 C22 1.395(3) . ?
C17 C18 1.401(3) . ?
C19 C18 1.390(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C7 C6 1.537(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C18 H18 0.9500 . ?
C9 C8 1.521(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C21 C22 1.386(3) . ?
C21 C20 1.405(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.531(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 C23 1.469(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C24 C23 1.333(4) . ?
C24 C25 1.462(3) . ?
C24 H24 0.9500 . ?
C28 C27 1.396(3) . ?
C28 C29 1.415(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C25 C26 1.393(3) . ?
C25 C30 1.404(3) . ?
C27 C26 1.384(3) . ?
C27 H27 0.9500 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C26 H26 0.9500 . ?
C23 H23 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
F1 Ga1 O2 97.52(6) . . ?
F1 Ga1 O1 91.28(6) . . ?
O2 Ga1 O1 97.27(7) . . ?
F1 Ga1 N1 96.53(6) . . ?
O2 Ga1 N1 165.93(7) . . ?
O1 Ga1 N1 81.53(7) . . ?
F1 Ga1 N3 176.36(6) . . ?
O2 Ga1 N3 82.69(7) . . ?
O1 Ga1 N3 92.30(7) . . ?
N1 Ga1 N3 83.34(7) . . ?
F1 Ga1 N2 93.09(6) . . ?
O2 Ga1 N2 95.88(7) . . ?
O1 Ga1 N2 165.48(7) . . ?
N1 Ga1 N2 84.22(7) . . ?
N3 Ga1 N2 83.28(7) . . ?
C14 O1 Ga1 113.69(14) . . ?
C15 O2 Ga1 116.36(14) . . ?
C9 N2 C10 111.89(17) . . ?
C9 N2 C16 111.31(17) . . ?
C10 N2 C16 112.36(16) . . ?
C9 N2 Ga1 104.30(12) . . ?
C10 N2 Ga1 108.10(13) . . ?
C16 N2 Ga1 108.44(13) . . ?
C13 N1 C11 113.82(17) . . ?
C13 N1 C6 111.90(18) . . ?
C11 N1 C6 112.42(17) . . ?
C13 N1 Ga1 103.68(13) . . ?
C11 N1 Ga1 104.13(14) . . ?
C6 N1 Ga1 110.19(13) . . ?
C12 N3 C7 114.14(17) . . ?
C12 N3 C8 111.75(18) . . ?
C7 N3 C8 112.04(17) . . ?
C12 N3 Ga1 103.62(13) . . ?
C7 N3 Ga1 105.38(13) . . ?
C8 N3 Ga1 109.27(12) . . ?
H5A O5 H5B 110.9(15) . . ?
C28 N4 C31 119.1(2) . . ?
C28 N4 C32 117.3(2) . . ?
C31 N4 C32 114.3(2) . . ?
N2 C16 C17 116.72(18) . . ?
N2 C16 H16A 108.1 . . ?
C17 C16 H16A 108.1 . . ?
N2 C16 H16B 108.1 . . ?
C17 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
N2 C10 C11 111.31(17) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O3 C15 O2 123.8(2) . . ?
O3 C15 C12 120.0(2) . . ?
O2 C15 C12 116.19(19) . . ?
C22 C17 C18 117.8(2) . . ?
C22 C17 C16 121.2(2) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C19 C20 121.9(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
N3 C7 C6 109.01(17) . . ?
N3 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
N3 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N2 C9 C8 110.11(18) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
N1 C6 C7 111.91(17) . . ?
N1 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C17 121.3(2) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
N3 C12 C15 109.82(17) . . ?
N3 C12 H12A 109.7 . . ?
C15 C12 H12A 109.7 . . ?
N3 C12 H12B 109.7 . . ?
C15 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N1 C13 C14 110.23(18) . . ?
N1 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C19 C20 C21 117.0(2) . . ?
C19 C20 C23 123.2(2) . . ?
C21 C20 C23 119.7(2) . . ?
N1 C11 C10 109.90(18) . . ?
N1 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O4 C14 O1 124.9(2) . . ?
O4 C14 C13 118.7(2) . . ?
O1 C14 C13 116.4(2) . . ?
C23 C24 C25 128.0(2) . . ?
C23 C24 H24 116.0 . . ?
C25 C24 H24 116.0 . . ?
C27 C28 N4 121.1(2) . . ?
C27 C28 C29 117.0(2) . . ?
N4 C28 C29 121.8(2) . . ?
N3 C8 C9 112.27(17) . . ?
N3 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C26 C25 C30 116.4(2) . . ?
C26 C25 C24 119.4(2) . . ?
C30 C25 C24 124.2(2) . . ?
C26 C27 C28 120.8(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 121.7(2) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
C27 C26 C25 122.7(2) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C24 C23 C20 125.7(2) . . ?
C24 C23 H23 117.2 . . ?
C20 C23 H23 117.2 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C9 N2 C16 C17 -54.2(2) . . . . ?
C10 N2 C16 C17 72.2(2) . . . . ?
Ga1 N2 C16 C17 -168.34(16) . . . . ?
C9 N2 C10 C11 -134.07(18) . . . . ?
C16 N2 C10 C11 99.9(2) . . . . ?
Ga1 N2 C10 C11 -19.8(2) . . . . ?
Ga1 O2 C15 O3 177.78(17) . . . . ?
Ga1 O2 C15 C12 -0.6(2) . . . . ?
N2 C16 C17 C22 91.0(3) . . . . ?
N2 C16 C17 C18 -93.7(3) . . . . ?
C12 N3 C7 C6 -160.28(18) . . . . ?
C8 N3 C7 C6 71.4(2) . . . . ?
Ga1 N3 C7 C6 -47.27(19) . . . . ?
C20 C19 C18 C17 1.2(4) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
C16 C17 C18 C19 -176.0(2) . . . . ?
C10 N2 C9 C8 68.8(2) . . . . ?
C16 N2 C9 C8 -164.54(17) . . . . ?
Ga1 N2 C9 C8 -47.80(18) . . . . ?
C13 N1 C6 C7 96.8(2) . . . . ?
C11 N1 C6 C7 -133.7(2) . . . . ?
Ga1 N1 C6 C7 -18.0(2) . . . . ?
N3 C7 C6 N1 44.5(2) . . . . ?
C20 C21 C22 C17 -0.2(4) . . . . ?
C18 C17 C22 C21 0.1(4) . . . . ?
C16 C17 C22 C21 175.5(2) . . . . ?
C7 N3 C12 C15 147.98(18) . . . . ?
C8 N3 C12 C15 -83.6(2) . . . . ?
Ga1 N3 C12 C15 33.9(2) . . . . ?
O3 C15 C12 N3 156.8(2) . . . . ?
O2 C15 C12 N3 -24.8(3) . . . . ?
C11 N1 C13 C14 147.06(18) . . . . ?
C6 N1 C13 C14 -84.1(2) . . . . ?
Ga1 N1 C13 C14 34.60(19) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C18 C19 C20 C23 178.0(2) . . . . ?
C22 C21 C20 C19 0.8(3) . . . . ?
C22 C21 C20 C23 -178.5(2) . . . . ?
C13 N1 C11 C10 -162.00(18) . . . . ?
C6 N1 C11 C10 69.5(2) . . . . ?
Ga1 N1 C11 C10 -49.81(19) . . . . ?
N2 C10 C11 N1 47.7(2) . . . . ?
Ga1 O1 C14 O4 166.53(18) . . . . ?
Ga1 O1 C14 C13 -13.4(2) . . . . ?
N1 C13 C14 O4 163.8(2) . . . . ?
N1 C13 C14 O1 -16.3(3) . . . . ?
C31 N4 C28 C27 19.3(3) . . . . ?
C32 N4 C28 C27 164.1(2) . . . . ?
C31 N4 C28 C29 -162.8(2) . . . . ?
C32 N4 C28 C29 -17.9(3) . . . . ?
C12 N3 C8 C9 94.7(2) . . . . ?
C7 N3 C8 C9 -135.74(19) . . . . ?
Ga1 N3 C8 C9 -19.3(2) . . . . ?
N2 C9 C8 N3 46.5(2) . . . . ?
C23 C24 C25 C26 176.8(3) . . . . ?
C23 C24 C25 C30 -2.5(4) . . . . ?
N4 C28 C27 C26 175.9(2) . . . . ?
C29 C28 C27 C26 -2.2(4) . . . . ?
C27 C28 C29 C30 2.7(4) . . . . ?
N4 C28 C29 C30 -175.3(2) . . . . ?
C28 C29 C30 C25 -0.9(4) . . . . ?
C26 C25 C30 C29 -1.4(4) . . . . ?
C24 C25 C30 C29 177.9(2) . . . . ?
C28 C27 C26 C25 -0.1(4) . . . . ?
C30 C25 C26 C27 2.0(4) . . . . ?
C24 C25 C26 C27 -177.4(2) . . . . ?
C25 C24 C23 C20 -178.9(2) . . . . ?
C19 C20 C23 C24 2.8(4) . . . . ?
C21 C20 C23 C24 -178.0(2) . . . . ?

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
_geom_hbond_publ_flag
C10 H10A O2 0.99 2.57 3.271(3) 127.4 4_575 yes
C6 H6A O4 0.99 2.62 3.222(3) 119.6 3_766 yes
C12 H12A O5 0.99 2.38 3.346(3) 165.3 2_746 yes
C12 H12B F1 0.99 2.47 3.327(3) 144.1 1_545 yes
C13 H13B O5 0.99 2.60 3.554(3) 162.5 4_575 yes
C11 H11A O1 0.99 2.50 3.400(3) 151.5 4_575 yes
C8 H8A F1 0.99 2.31 3.134(3) 139.5 1_545 yes
C8 H8B O3 0.99 2.25 2.990(3) 130.6 4_565 yes
C31 H31B O3 0.98 2.52 3.452(3) 159.2 2_655 yes
O5 H5A O4 0.871(9) 1.902(12) 2.764(3) 171(3) . yes
O5 H5B O1 0.873(10) 2.302(9) 2.965(3) 132.8(14) 2_756 yes
C10 H10A O2 0.99 2.57 3.271(3) 127.4 4_575 yes
C6 H6A O4 0.99 2.62 3.222(3) 119.6 3_766 yes
C12 H12A O5 0.99 2.38 3.346(3) 165.3 2_746 yes
C12 H12B F1 0.99 2.47 3.327(3) 144.1 1_545 yes
C13 H13B O5 0.99 2.60 3.554(3) 162.5 4_575 yes
C11 H11A O1 0.99 2.50 3.400(3) 151.5 4_575 yes
C8 H8A F1 0.99 2.31 3.134(3) 139.5 1_545 yes
C8 H8B O3 0.99 2.25 2.990(3) 130.6 4_565 yes
C31 H31B O3 0.98 2.52 3.452(3) 159.2 2_655 yes
O5 H5A O4 0.871(9) 1.902(12) 2.764(3) 171(3) . yes
O5 H5B O1 0.873(10) 2.302(9) 2.965(3) 132.8(14) 2_756 yes

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.065



