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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2253969'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

###original name tcd1760

_audit_creation_date             2021-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 Ga N4 O4, C H4 O, F6 P'
_chemical_formula_sum            'C28 H24 F6 Ga N4 O5 P'
_chemical_formula_weight         711.20
_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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.412(2)
_cell_length_b                   9.5067(8)
_cell_length_c                   23.7787(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.720(2)
_cell_angle_gamma                90
_cell_volume                     5506.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.156
_cell_measurement_theta_min      2.473
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.0505 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.8732.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.34
_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  0.1300
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30714
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.575
_diffrn_reflns_theta_min         2.474
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3653
_reflns_number_total             5725
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.699
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.015
_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)+(0.0601P)²+6.0591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          
;Donor O-H hydrogen atoms located and refined semi-free using restraints (DFIX).
;
_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, All O(H) groups
2. Restrained distances
 O29-H29
 0.85 with sigma of 0.01
 O36-H36
 0.85 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C31(H31),
  C32(H32), C33(H33)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_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 0.64482(2) 0.26925(5) 0.34018(2) 0.01678(14) Uani 1 1 d . . . . .
N1 N 0.72199(15) 0.3555(4) 0.32596(14) 0.0183(8) Uani 1 1 d . . . . .
C2 C 0.73053(19) 0.4898(4) 0.31196(17) 0.0207(10) Uani 1 1 d . . . . .
H2 H 0.701473 0.555602 0.314247 0.025 Uiso 1 1 calc R U . . .
C3 C 0.78031(18) 0.5355(5) 0.29428(17) 0.0209(10) Uani 1 1 d . . . . .
H3 H 0.785471 0.631167 0.284377 0.025 Uiso 1 1 calc R U . . .
C4 C 0.82218(19) 0.4399(5) 0.29132(18) 0.0244(10) Uani 1 1 d . . . . .
H4 H 0.856901 0.468712 0.279576 0.029 Uiso 1 1 calc R U . . .
C5 C 0.81330(19) 0.3016(5) 0.30557(19) 0.0249(10) Uani 1 1 d . . . . .
H5 H 0.841769 0.233968 0.303661 0.030 Uiso 1 1 calc R U . . .
C6 C 0.76259(17) 0.2628(4) 0.32260(16) 0.0166(9) Uani 1 1 d . . . . .
C7 C 0.74898(17) 0.1163(4) 0.33846(17) 0.0172(9) Uani 1 1 d . . . . .
C8 C 0.78657(18) 0.0096(4) 0.34081(17) 0.0191(9) Uani 1 1 d . . . . .
H8 H 0.823093 0.025675 0.330808 0.023 Uiso 1 1 calc R U . . .
C9 C 0.77037(19) -0.1229(5) 0.35813(17) 0.0219(10) Uani 1 1 d . . . . .
H9 H 0.795855 -0.198498 0.360629 0.026 Uiso 1 1 calc R U . . .
C10 C 0.71697(18) -0.1431(4) 0.37159(18) 0.0218(10) Uani 1 1 d . . . . .
H10 H 0.705169 -0.232279 0.384142 0.026 Uiso 1 1 calc R U . . .
C11 C 0.68102(18) -0.0320(5) 0.36657(18) 0.0212(10) Uani 1 1 d . . . . .
H11 H 0.643927 -0.046539 0.374976 0.025 Uiso 1 1 calc R U . . .
N12 N 0.69631(14) 0.0957(3) 0.35031(14) 0.0158(8) Uani 1 1 d . . . . .
N13 N 0.64742(15) 0.3162(4) 0.42489(14) 0.0190(8) Uani 1 1 d . . . . .
C14 C 0.68610(18) 0.3916(5) 0.45278(18) 0.0230(10) Uani 1 1 d . . . . .
H14 H 0.717366 0.419945 0.433826 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6824(2) 0.4303(5) 0.5083(2) 0.0293(11) Uani 1 1 d . . . . .
H15 H 0.710007 0.486487 0.527197 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6378(2) 0.3851(5) 0.53530(19) 0.0293(11) Uani 1 1 d . . . . .
H16 H 0.634417 0.409766 0.573643 0.035 Uiso 1 1 calc R U . . .
C17 C 0.59792(18) 0.3048(5) 0.50776(18) 0.0220(10) Uani 1 1 d . . . . .
H17 H 0.567098 0.272729 0.526537 0.026 Uiso 1 1 calc R U . . .
C18 C 0.60379(17) 0.2720(4) 0.45209(17) 0.0177(9) Uani 1 1 d . . . . .
C19 C 0.56309(18) 0.1873(4) 0.41763(18) 0.0187(9) Uani 1 1 d . . . . .
C20 C 0.51617(17) 0.1303(4) 0.43737(19) 0.0201(10) Uani 1 1 d . . . . .
H20 H 0.506895 0.147236 0.474967 0.024 Uiso 1 1 calc R U . . .
C21 C 0.48275(19) 0.0480(5) 0.40149(19) 0.0248(10) Uani 1 1 d . . . . .
H21 H 0.450520 0.006572 0.414541 0.030 Uiso 1 1 calc R U . . .
C22 C 0.49633(18) 0.0262(5) 0.34673(19) 0.0231(10) Uani 1 1 d . . . . .
H22 H 0.473972 -0.030637 0.321693 0.028 Uiso 1 1 calc R U . . .
C23 C 0.54334(18) 0.0894(4) 0.32927(19) 0.0212(10) Uani 1 1 d . . . . .
H23 H 0.552742 0.076769 0.291459 0.025 Uiso 1 1 calc R U . . .
N24 N 0.57589(14) 0.1677(4) 0.36396(15) 0.0183(8) Uani 1 1 d . . . . .
O25 O 0.61034(12) 0.4505(3) 0.32448(11) 0.0185(7) Uani 1 1 d . . . . .
C26 C 0.59573(17) 0.4592(5) 0.26884(17) 0.0191(9) Uani 1 1 d . . . . .
C27 C 0.57537(17) 0.5817(5) 0.24332(18) 0.0193(9) Uani 1 1 d . . . . .
C28 C 0.57338(17) 0.7150(5) 0.27489(19) 0.0231(10) Uani 1 1 d . . . . .
O29 O 0.58491(13) 0.7072(3) 0.33116(13) 0.0244(7) Uani 1 1 d D . . . .
H29 H 0.594(3) 0.623(2) 0.340(3) 0.06(2) Uiso 1 1 d D . . . .
O30 O 0.56373(14) 0.8281(3) 0.25351(14) 0.0305(8) Uani 1 1 d . . . . .
C31 C 0.55880(18) 0.5795(5) 0.18591(18) 0.0236(10) Uani 1 1 d . . . . .
H31 H 0.544151 0.662231 0.168295 0.028 Uiso 1 1 calc R U . . .
C32 C 0.56347(18) 0.4597(5) 0.15495(19) 0.0245(10) Uani 1 1 d . . . . .
H32 H 0.550848 0.458899 0.116310 0.029 Uiso 1 1 calc R U . . .
C33 C 0.58682(18) 0.3374(5) 0.17974(19) 0.0238(10) Uani 1 1 d . . . . .
H33 H 0.590580 0.255010 0.157687 0.029 Uiso 1 1 calc R U . . .
C34 C 0.60415(18) 0.3372(4) 0.23587(17) 0.0188(9) Uani 1 1 d . . . . .
O35 O 0.62881(12) 0.2279(3) 0.26270(11) 0.0193(6) Uani 1 1 d . . . . .
O36 O 0.51615(15) 0.7337(4) 0.43138(14) 0.0352(8) Uani 1 1 d D . . . .
H36 H 0.530(2) 0.766(6) 0.4021(15) 0.053 Uiso 1 1 d D U . . .
C37 C 0.5495(2) 0.6271(5) 0.4560(2) 0.0381(13) Uani 1 1 d . . . . .
H37A H 0.544124 0.540138 0.434212 0.057 Uiso 1 1 calc R U . . .
H37B H 0.539572 0.610943 0.494788 0.057 Uiso 1 1 calc R U . . .
H37C H 0.588081 0.655683 0.456310 0.057 Uiso 1 1 calc R U . . .
F1 F 0.69032(11) 0.0354(3) 0.49376(11) 0.0317(7) Uani 1 1 d . . . . .
P1 P 0.66216(5) -0.08079(13) 0.53078(5) 0.0231(3) Uani 1 1 d . . . . .
F2 F 0.60492(11) -0.0542(3) 0.49640(12) 0.0375(7) Uani 1 1 d . . . . .
F3 F 0.63381(11) -0.1968(3) 0.56811(11) 0.0331(7) Uani 1 1 d . . . . .
F4 F 0.71912(11) -0.1054(3) 0.56631(13) 0.0411(8) Uani 1 1 d . . . . .
F5 F 0.64715(13) 0.0382(3) 0.57473(12) 0.0409(8) Uani 1 1 d . . . . .
F6 F 0.67709(13) -0.1992(3) 0.48789(12) 0.0429(8) Uani 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 N1 2.102(4) . ?
Ga1 N12 2.079(3) . ?
Ga1 N13 2.060(3) . ?
Ga1 N24 2.051(4) . ?
Ga1 O25 1.944(3) . ?
Ga1 O35 1.899(3) . ?
N1 C2 1.339(5) . ?
N1 C6 1.332(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(6) . ?
C6 C7 1.486(6) . ?
C7 C8 1.366(6) . ?
C7 N12 1.348(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9500 . ?
C11 N12 1.334(5) . ?
N13 C14 1.328(5) . ?
N13 C18 1.349(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 C19 1.484(6) . ?
C19 C20 1.377(6) . ?
C19 N24 1.346(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C23 N24 1.334(5) . ?
O25 C26 1.350(5) . ?
C26 C27 1.390(6) . ?
C26 C34 1.422(6) . ?
C27 C28 1.476(6) . ?
C27 C31 1.399(6) . ?
C28 O29 1.351(5) . ?
C28 O30 1.206(5) . ?
O29 H29 0.851(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.408(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(6) . ?
C34 O35 1.342(5) . ?
O36 H36 0.856(10) . ?
O36 C37 1.404(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
F1 P1 1.596(3) . ?
P1 F2 1.593(3) . ?
P1 F3 1.601(3) . ?
P1 F4 1.597(3) . ?
P1 F5 1.599(3) . ?
P1 F6 1.578(3) . ?

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
N12 Ga1 N1 77.68(13) . . ?
N13 Ga1 N1 95.84(14) . . ?
N13 Ga1 N12 94.51(13) . . ?
N24 Ga1 N1 171.05(14) . . ?
N24 Ga1 N12 95.46(13) . . ?
N24 Ga1 N13 78.82(14) . . ?
O25 Ga1 N1 90.28(13) . . ?
O25 Ga1 N12 167.74(13) . . ?
O25 Ga1 N13 88.92(13) . . ?
O25 Ga1 N24 96.75(13) . . ?
O35 Ga1 N1 93.16(13) . . ?
O35 Ga1 N12 91.89(13) . . ?
O35 Ga1 N13 169.90(13) . . ?
O35 Ga1 N24 92.80(13) . . ?
O35 Ga1 O25 86.45(12) . . ?
C2 N1 Ga1 124.6(3) . . ?
C6 N1 Ga1 115.4(3) . . ?
C6 N1 C2 119.2(4) . . ?
N1 C2 H2 119.0 . . ?
N1 C2 C3 122.0(4) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 121.8(4) . . ?
N1 C6 C7 115.2(4) . . ?
C5 C6 C7 123.1(4) . . ?
C8 C7 C6 123.0(4) . . ?
N12 C7 C6 114.9(4) . . ?
N12 C7 C8 122.1(4) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(4) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 118.8 . . ?
N12 C11 C10 122.4(4) . . ?
N12 C11 H11 118.8 . . ?
C7 N12 Ga1 116.0(3) . . ?
C11 N12 Ga1 125.2(3) . . ?
C11 N12 C7 118.7(4) . . ?
C14 N13 Ga1 125.5(3) . . ?
C14 N13 C18 119.1(4) . . ?
C18 N13 Ga1 115.2(3) . . ?
N13 C14 H14 118.9 . . ?
N13 C14 C15 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.1(4) . . ?
C18 C17 H17 120.9 . . ?
N13 C18 C17 121.7(4) . . ?
N13 C18 C19 115.2(4) . . ?
C17 C18 C19 123.1(4) . . ?
C20 C19 C18 124.6(4) . . ?
N24 C19 C18 114.2(4) . . ?
N24 C19 C20 121.2(4) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2(4) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.0 . . ?
N24 C23 C22 122.0(4) . . ?
N24 C23 H23 119.0 . . ?
C19 N24 Ga1 116.2(3) . . ?
C23 N24 Ga1 123.9(3) . . ?
C23 N24 C19 119.9(4) . . ?
C26 O25 Ga1 109.0(2) . . ?
O25 C26 C27 122.9(4) . . ?
O25 C26 C34 116.9(4) . . ?
C27 C26 C34 120.2(4) . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 C31 119.1(4) . . ?
C31 C27 C28 119.5(4) . . ?
O29 C28 C27 116.4(4) . . ?
O30 C28 C27 124.3(4) . . ?
O30 C28 O29 119.3(4) . . ?
C28 O29 H29 109(4) . . ?
C27 C31 H31 119.7 . . ?
C32 C31 C27 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C26 119.2(4) . . ?
O35 C34 C26 116.5(4) . . ?
O35 C34 C33 124.3(4) . . ?
C34 O35 Ga1 111.0(2) . . ?
C37 O36 H36 110(4) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F1 P1 F3 179.73(19) . . ?
F1 P1 F4 90.11(15) . . ?
F1 P1 F5 89.77(16) . . ?
F2 P1 F1 90.12(15) . . ?
F2 P1 F3 89.85(15) . . ?
F2 P1 F4 178.79(19) . . ?
F2 P1 F5 89.58(17) . . ?
F4 P1 F3 89.92(15) . . ?
F4 P1 F5 89.24(18) . . ?
F5 P1 F3 89.96(16) . . ?
F6 P1 F1 90.65(16) . . ?
F6 P1 F2 90.75(18) . . ?
F6 P1 F3 89.62(16) . . ?
F6 P1 F4 90.43(18) . . ?
F6 P1 F5 179.47(18) . . ?

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
C14 H14 F4 0.95 2.35 3.135(5) 140 7_656 yes
C15 H15 F1 0.95 2.52 3.127(6) 122 7_656 yes
O29 H29 O25 0.851(10) 1.73(3) 2.525(4) 154(6) . yes
O36 H36 O29 0.856(10) 2.29(4) 3.013(5) 143(5) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C2 C3 -169.3(3) . . . . ?
Ga1 N1 C6 C5 170.6(3) . . . . ?
Ga1 N1 C6 C7 -9.4(4) . . . . ?
Ga1 N13 C14 C15 173.6(3) . . . . ?
Ga1 N13 C18 C17 -175.1(3) . . . . ?
Ga1 N13 C18 C19 4.5(5) . . . . ?
Ga1 O25 C26 C27 -173.0(3) . . . . ?
Ga1 O25 C26 C34 4.5(4) . . . . ?
N1 Ga1 O35 C34 -88.8(3) . . . . ?
N1 C2 C3 C4 -0.3(6) . . . . ?
N1 C6 C7 C8 -175.9(4) . . . . ?
N1 C6 C7 N12 4.3(5) . . . . ?
C2 N1 C6 C5 0.6(6) . . . . ?
C2 N1 C6 C7 -179.4(3) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 N1 -0.4(6) . . . . ?
C4 C5 C6 C7 179.6(4) . . . . ?
C5 C6 C7 C8 4.2(6) . . . . ?
C5 C6 C7 N12 -175.6(4) . . . . ?
C6 N1 C2 C3 -0.2(6) . . . . ?
C6 C7 C8 C9 177.6(4) . . . . ?
C6 C7 N12 Ga1 2.9(4) . . . . ?
C6 C7 N12 C11 -178.0(3) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C8 C7 N12 Ga1 -176.9(3) . . . . ?
C8 C7 N12 C11 2.2(6) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C9 C10 C11 N12 -1.5(7) . . . . ?
C10 C11 N12 Ga1 178.9(3) . . . . ?
C10 C11 N12 C7 -0.1(6) . . . . ?
N12 Ga1 O35 C34 -166.6(3) . . . . ?
N12 C7 C8 C9 -2.6(6) . . . . ?
N13 Ga1 O35 C34 64.1(8) . . . . ?
N13 C14 C15 C16 1.8(7) . . . . ?
N13 C18 C19 C20 179.0(4) . . . . ?
N13 C18 C19 N24 -0.2(5) . . . . ?
C14 N13 C18 C17 1.0(6) . . . . ?
C14 N13 C18 C19 -179.4(4) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 N13 0.3(7) . . . . ?
C16 C17 C18 C19 -179.3(4) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C17 C18 C19 N24 179.4(4) . . . . ?
C18 N13 C14 C15 -2.1(7) . . . . ?
C18 C19 C20 C21 -177.2(4) . . . . ?
C18 C19 N24 Ga1 -4.2(5) . . . . ?
C18 C19 N24 C23 177.9(4) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C19 N24 Ga1 176.5(3) . . . . ?
C20 C19 N24 C23 -1.4(6) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C21 C22 C23 N24 1.2(7) . . . . ?
C22 C23 N24 Ga1 -178.0(3) . . . . ?
C22 C23 N24 C19 -0.3(6) . . . . ?
N24 Ga1 O35 C34 97.9(3) . . . . ?
N24 C19 C20 C21 2.0(6) . . . . ?
O25 Ga1 O35 C34 1.3(3) . . . . ?
O25 C26 C27 C28 5.9(7) . . . . ?
O25 C26 C27 C31 -177.0(4) . . . . ?
O25 C26 C34 C33 175.9(4) . . . . ?
O25 C26 C34 O35 -3.8(6) . . . . ?
C26 C27 C28 O29 -9.1(6) . . . . ?
C26 C27 C28 O30 168.9(4) . . . . ?
C26 C27 C31 C32 -1.3(7) . . . . ?
C26 C34 O35 Ga1 0.9(5) . . . . ?
C27 C26 C34 C33 -6.5(6) . . . . ?
C27 C26 C34 O35 173.8(4) . . . . ?
C27 C31 C32 C33 -2.2(7) . . . . ?
C28 C27 C31 C32 175.9(4) . . . . ?
C31 C27 C28 O29 173.9(4) . . . . ?
C31 C27 C28 O30 -8.2(7) . . . . ?
C31 C32 C33 C34 1.3(7) . . . . ?
C32 C33 C34 C26 3.1(6) . . . . ?
C32 C33 C34 O35 -177.3(4) . . . . ?
C33 C34 O35 Ga1 -178.8(3) . . . . ?
C34 C26 C27 C28 -171.4(4) . . . . ?
C34 C26 C27 C31 5.6(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil ona  MiTeGen microloop'
_olex2_submission_original_sample_id LMOF36R3
_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_5
_database_code_depnum_ccdc_archive 'CCDC 2253972'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

###original name tcd1783

_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H20 Ga N4 O4, 0.75(C2 H6 O1), F6 P'
_chemical_formula_sum            'C32.50 H24.50 F6 Ga N4 O4.75 P'
_chemical_formula_weight         761.75
_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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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                   15.8706(9)
_cell_length_b                   8.8591(5)
_cell_length_c                   23.0866(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.0030(10)
_cell_angle_gamma                90
_cell_volume                     3069.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.481
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0734 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.9056.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1542
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.1420
0.00 -1.00 0.00 0.1260
-1.00 0.00 0.00 0.0130
1.00 0.00 0.00 0.0360
0.00 0.00 -1.00 0.0350
0.00 0.00 1.00 0.0510
3.00 1.00 -3.00 0.0910
-3.00 -1.00 3.00 0.0880
-2.00 3.00 -1.00 0.1310
-3.00 3.00 1.00 0.1190
-2.00 -2.00 1.00 0.1040

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.633
_diffrn_reflns_theta_min         2.481
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5278
_reflns_number_total             7116
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         1.134
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.059
_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)+(0.0561P)²+7.4699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1465
_refine_special_details          
;Carboxyphenylbis(olate)group disordered (90:10%) and modelled in two locations using a rigid group, restraints (SIMU) and constraints (EADP). Partially occuied (75%) EtOH modelled in two locations with a rigid group with restraints (SIMU).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C30 \\sim C30A \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C37
\\sim O29 \\sim O29A \\sim O36 \\sim O38 \\sim O39: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C37A \\sim
O29A \\sim O36A \\sim O38A \\sim O39A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C41A \\sim C42A \\sim O40A \\sim C41B \\sim C42B \\sim O40B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O38A) = Uanis(O38)
Uanis(O39A) = Uanis(O39)
Uanis(C37A) = Uanis(C37)
Uanis(C34A) = Uanis(C34)
3. Others
 Sof(C41B)=Sof(H41A)=Sof(H41B)=Sof(C42B)=Sof(H42C)=Sof(H42B)=Sof(H42A)=
 Sof(O40B)=Sof(H40B)=0.75*(1-FVAR(2))
 Sof(C41A)=Sof(H41D)=Sof(H41C)=Sof(C42A)=Sof(H42D)=Sof(H42F)=Sof(H42E)=
 Sof(O40A)=Sof(H40A)=0.75*FVAR(2)
 Sof(O29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=Sof(C34A)=Sof(C35A)=Sof(C37A)=Sof(O36A)=Sof(O38A)=Sof(H38A)=
 Sof(O39A)=1-FVAR(2)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(C35)=Sof(C37)=Sof(O29)=Sof(O36)=Sof(O38)=Sof(H38)=Sof(O39)=FVAR(2)
4.a Riding coordinates:
 O38A(H38A), O40A(H40A), O40B(H40B)
4.b Free rotating group:
 O29A(C30A,C31A,C32A,C33A,C34A,C35A,C37A,O36A,O38A)
4.c Secondary CH2 refined with riding coordinates:
 C41A(H41D,H41C), C41B(H41A,H41B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C31(H31),
  C32(H32), C33(H33), C31A(H31A), C32A(H32A), C33A(H33A)
4.e Idealised Me refined as rotating group:
 C42A(H42D,H42F,H42E), C42B(H42C,H42B,H42A)
4.f Idealised tetrahedral OH refined as rotating group:
 O38(H38)
;
_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
C2 C 0.7377(3) 0.5965(5) 0.81375(18) 0.0328(9) Uani 1 1 d . . . . .
H2 H 0.712281 0.687129 0.793566 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7589(3) 0.5857(5) 0.87714(19) 0.0378(10) Uani 1 1 d . . . . .
H3 H 0.745882 0.667991 0.899258 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7975(3) 0.4602(5) 0.90768(18) 0.0359(10) Uani 1 1 d . . . . .
H4 H 0.814491 0.456024 0.951089 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8125(2) 0.3353(5) 0.87417(16) 0.0294(9) Uani 1 1 d . . . . .
C6 C 0.8491(3) 0.1944(5) 0.90062(17) 0.0334(9) Uani 1 1 d . . . . .
H6 H 0.868302 0.182698 0.943871 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8569(3) 0.0788(5) 0.86558(18) 0.0337(9) Uani 1 1 d . . . . .
H7 H 0.882175 -0.013301 0.884429 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8280(3) 0.0909(5) 0.80002(17) 0.0274(8) Uani 1 1 d . . . . .
C9 C 0.8320(3) -0.0256(5) 0.76074(19) 0.0376(10) Uani 1 1 d . . . . .
H9 H 0.853951 -0.121777 0.777032 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8048(3) -0.0030(5) 0.69889(19) 0.0374(10) Uani 1 1 d . . . . .
H10 H 0.807130 -0.082878 0.672028 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7734(3) 0.1391(5) 0.67568(17) 0.0300(8) Uani 1 1 d . . . . .
H11 H 0.755491 0.154552 0.632650 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7948(2) 0.2290(4) 0.77300(15) 0.0235(7) Uani 1 1 d . . . . .
C14 C 0.7867(2) 0.3525(4) 0.81025(16) 0.0234(7) Uani 1 1 d . . . . .
C16 C 0.9037(2) 0.6139(4) 0.72811(16) 0.0262(8) Uani 1 1 d . . . . .
H16 H 0.906600 0.593088 0.769072 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9709(3) 0.7007(5) 0.71817(18) 0.0297(8) Uani 1 1 d . . . . .
H17 H 1.018577 0.737832 0.751869 0.036 Uiso 1 1 calc R U . . .
C18 C 0.9676(3) 0.7321(5) 0.65956(18) 0.0300(8) Uani 1 1 d . . . . .
H18 H 1.011386 0.795381 0.652224 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8995(3) 0.6707(4) 0.61046(17) 0.0259(8) Uani 1 1 d . . . . .
C20 C 0.8932(3) 0.6884(5) 0.54769(18) 0.0325(9) Uani 1 1 d . . . . .
H20 H 0.935426 0.749569 0.537414 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8284(3) 0.6194(5) 0.50300(18) 0.0358(10) Uani 1 1 d . . . . .
H21 H 0.826916 0.629816 0.461734 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7617(3) 0.5311(5) 0.51602(16) 0.0326(9) Uani 1 1 d . . . . .
C23 C 0.6928(3) 0.4560(5) 0.47187(18) 0.0403(10) Uani 1 1 d . . . . .
H23 H 0.689085 0.459467 0.429988 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6311(3) 0.3779(6) 0.48896(19) 0.0467(12) Uani 1 1 d . . . . .
H24 H 0.584435 0.325981 0.459067 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6362(3) 0.3739(5) 0.55095(18) 0.0381(10) Uani 1 1 d . . . . .
H25 H 0.591359 0.322367 0.562229 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7638(3) 0.5168(4) 0.57695(16) 0.0265(8) Uani 1 1 d . . . . .
C28 C 0.8348(2) 0.5846(4) 0.62446(15) 0.0232(7) Uani 1 1 d . . . . .
C30 C 0.5907(3) 0.6840(5) 0.6750(2) 0.0341(10) Uani 0.902(3) 1 d . U P A 1
C31 C 0.5451(3) 0.8168(6) 0.6738(2) 0.0395(11) Uani 0.902(3) 1 d . U P A 1
H31 H 0.573549 0.910640 0.672636 0.047 Uiso 0.902(3) 1 calc R U P A 1
C32 C 0.4573(3) 0.8145(6) 0.6742(2) 0.0415(12) Uani 0.902(3) 1 d . U P A 1
H32 H 0.426186 0.906608 0.673291 0.050 Uiso 0.902(3) 1 calc R U P A 1
C33 C 0.4159(4) 0.6795(7) 0.6761(3) 0.0435(13) Uani 0.902(3) 1 d . U P A 1
H33 H 0.356764 0.678949 0.677494 0.052 Uiso 0.902(3) 1 calc R U P A 1
C34 C 0.4598(3) 0.5424(6) 0.67585(19) 0.0340(10) Uani 0.902(3) 1 d . U P A 1
C35 C 0.5466(3) 0.5421(6) 0.67617(19) 0.0307(10) Uani 0.902(3) 1 d . U P A 1
C37 C 0.4109(3) 0.4005(6) 0.6726(2) 0.0390(11) Uani 0.902(3) 1 d . U P A 1
Ga1 Ga 0.71603(3) 0.47028(5) 0.68602(2) 0.02607(13) Uani 1 1 d . . . . .
N1 N 0.7524(2) 0.4820(4) 0.78105(14) 0.0258(7) Uani 1 1 d . . . . .
N12 N 0.76751(19) 0.2532(4) 0.71114(13) 0.0237(6) Uani 1 1 d . . . . .
N15 N 0.8362(2) 0.5593(3) 0.68279(13) 0.0225(6) Uani 1 1 d . . . . .
N26 N 0.7022(2) 0.4405(4) 0.59382(14) 0.0286(7) Uani 1 1 d . . . . .
O29 O 0.6752(2) 0.6749(3) 0.67508(14) 0.0290(7) Uani 0.902(3) 1 d . U P A 1
O29A O 0.6014(14) 0.3343(18) 0.6775(11) 0.029(4) Uani 0.098(3) 1 d G U P A 2
C30A C 0.5391(11) 0.4364(17) 0.6785(7) 0.033(3) Uani 0.098(3) 1 d G U P A 2
C31A C 0.4602(12) 0.402(2) 0.6883(10) 0.034(5) Uani 0.098(3) 1 d G U P A 2
H31A H 0.447320 0.300295 0.695548 0.041 Uiso 0.098(3) 1 calc R U P A 2
C32A C 0.3990(12) 0.516(3) 0.6878(13) 0.037(5) Uani 0.098(3) 1 d G U P A 2
H32A H 0.344884 0.492200 0.694898 0.044 Uiso 0.098(3) 1 calc R U P A 2
C33A C 0.4173(11) 0.663(2) 0.6770(12) 0.037(6) Uani 0.098(3) 1 d G U P A 2
H33A H 0.374630 0.739056 0.675448 0.045 Uiso 0.098(3) 1 calc R U P A 2
C34A C 0.4974(10) 0.7017(18) 0.6684(8) 0.0340(10) Uani 0.098(3) 1 d G U P A 2
C35A C 0.5584(9) 0.5916(17) 0.6679(6) 0.033(4) Uani 0.098(3) 1 d G U P A 2
C37A C 0.5172(13) 0.8622(17) 0.6624(10) 0.0390(11) Uani 0.098(3) 1 d G U P A 2
O36A O 0.6383(10) 0.617(2) 0.6589(9) 0.037(6) Uani 0.098(3) 1 d G U P A 2
O38A O 0.5930(14) 0.8973(18) 0.6523(11) 0.0413(8) Uani 0.098(3) 1 d G U P A 2
H38A H 0.619381 0.796828 0.663909 0.062 Uiso 0.098(3) 1 d R U P A 2
O36 O 0.5965(2) 0.4150(4) 0.67689(14) 0.0300(7) Uani 0.902(3) 1 d . U P A 1
O38 O 0.4538(2) 0.2706(4) 0.67409(16) 0.0413(8) Uani 0.902(3) 1 d . U P A 1
H38 H 0.506219 0.288298 0.674980 0.062 Uiso 0.902(3) 1 calc R U P A 1
O39 O 0.3316(2) 0.3984(5) 0.66698(17) 0.0505(10) Uani 0.902(3) 1 d . U P A 1
O39A O 0.462(2) 0.957(4) 0.6441(16) 0.0505(10) Uani 0.098(3) 1 d . U P A 2
C41A C 0.6041(8) 0.8332(16) 0.5328(5) 0.050(3) Uani 0.427(7) 1 d . U P B 1
H41D H 0.549124 0.868311 0.539992 0.061 Uiso 0.427(7) 1 calc R U P B 1
H41C H 0.600969 0.721956 0.528502 0.061 Uiso 0.427(7) 1 calc R U P B 1
C42A C 0.6103(9) 0.9047(16) 0.4733(5) 0.044(3) Uani 0.427(7) 1 d . U P B 1
H42D H 0.550156 0.921368 0.444587 0.066 Uiso 0.427(7) 1 calc R U P B 1
H42F H 0.642941 0.836733 0.454714 0.066 Uiso 0.427(7) 1 calc R U P B 1
H42E H 0.641741 1.001437 0.482905 0.066 Uiso 0.427(7) 1 calc R U P B 1
O40A O 0.6774(6) 0.8727(12) 0.5818(4) 0.066(3) Uani 0.427(7) 1 d . U P B 1
H40A H 0.669338 0.806879 0.613862 0.098 Uiso 0.427(7) 1 d R U P B 1
C41B C 0.5959(13) 0.831(3) 0.4877(11) 0.066(4) Uani 0.323(7) 1 d . U P B 2
H41A H 0.612024 0.805714 0.450854 0.079 Uiso 0.323(7) 1 calc R U P B 2
H41B H 0.596328 0.734057 0.509407 0.079 Uiso 0.323(7) 1 calc R U P B 2
C42B C 0.5206(10) 0.871(2) 0.4697(9) 0.063(4) Uani 0.323(7) 1 d . U P B 2
H42C H 0.518376 0.980834 0.464665 0.095 Uiso 0.323(7) 1 calc R U P B 2
H42B H 0.490998 0.842180 0.499250 0.095 Uiso 0.323(7) 1 calc R U P B 2
H42A H 0.490016 0.822972 0.430107 0.095 Uiso 0.323(7) 1 calc R U P B 2
O40B O 0.6666(8) 0.9157(14) 0.5256(6) 0.063(3) Uani 0.323(7) 1 d . U P B 2
H40B H 0.649612 0.913442 0.562868 0.095 Uiso 0.323(7) 1 d R U P B 2
F1 F 0.85540(17) 0.1981(3) 0.55625(12) 0.0488(7) Uani 1 1 d . . . . .
F2 F 0.9449(2) 0.3169(3) 0.64001(11) 0.0498(7) Uani 1 1 d . . . . .
F3 F 0.9717(2) 0.3336(3) 0.55075(11) 0.0549(8) Uani 1 1 d . . . . .
F4 F 0.9757(2) 0.0817(4) 0.54587(13) 0.0667(9) Uani 1 1 d . . . . .
F5 F 0.9486(2) 0.0660(3) 0.63566(13) 0.0551(8) Uani 1 1 d . . . . .
F6 F 1.06438(17) 0.2025(3) 0.62982(11) 0.0480(7) Uani 1 1 d . . . . .
P1 P 0.95982(7) 0.19806(12) 0.59254(4) 0.0272(2) Uani 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
C2 H2 0.9500 . ?
C2 C3 1.394(6) . ?
C2 N1 1.330(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.352(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(6) . ?
C5 C6 1.427(6) . ?
C5 C14 1.405(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.336(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.435(5) . ?
C8 C9 1.390(6) . ?
C8 C13 1.396(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(6) . ?
C11 H11 0.9500 . ?
C11 N12 1.323(5) . ?
C13 C14 1.423(5) . ?
C13 N12 1.368(4) . ?
C14 N1 1.352(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C16 N15 1.322(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(6) . ?
C19 C20 1.428(5) . ?
C19 C28 1.398(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.344(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.424(6) . ?
C22 C23 1.397(6) . ?
C22 C27 1.402(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.358(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(6) . ?
C25 H25 0.9500 . ?
C25 N26 1.323(5) . ?
C27 C28 1.425(5) . ?
C27 N26 1.347(5) . ?
C28 N15 1.358(4) . ?
C30 C31 1.377(7) . ?
C30 C35 1.443(7) . ?
C30 O29 1.343(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(7) . ?
C34 C35 1.375(6) . ?
C34 C37 1.466(7) . ?
C35 O36 1.373(6) . ?
C37 O38 1.332(6) . ?
C37 O39 1.222(6) . ?
Ga1 N1 2.082(3) . ?
Ga1 N12 2.096(3) . ?
Ga1 N15 2.087(3) . ?
Ga1 N26 2.084(3) . ?
Ga1 O29 1.914(3) . ?
Ga1 O29A 2.14(2) . ?
Ga1 O36A 1.758(17) . ?
Ga1 O36 1.904(3) . ?
O29A C30A 1.3451 . ?
C30A C31A 1.3780 . ?
C30A C35A 1.4458 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3999 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3701 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3930 . ?
C34A C35A 1.3760 . ?
C34A C37A 1.4725 . ?
C35A O36A 1.3683 . ?
C37A O38A 1.3344 . ?
C37A O39A 1.19(4) . ?
O38A H38A 0.9832 . ?
O38 H38 0.8400 . ?
C41A H41D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A C42A 1.544(17) . ?
C41A O40A 1.379(14) . ?
C42A H42D 0.9800 . ?
C42A H42F 0.9800 . ?
C42A H42E 0.9800 . ?
O40A H40A 0.9829 . ?
C41B H41A 0.9900 . ?
C41B H41B 0.9900 . ?
C41B C42B 1.19(2) . ?
C41B O40B 1.40(2) . ?
C42B H42C 0.9800 . ?
C42B H42B 0.9800 . ?
C42B H42A 0.9800 . ?
O40B H40B 0.9831 . ?
F1 P1 1.595(3) . ?
F2 P1 1.592(2) . ?
F3 P1 1.590(3) . ?
F4 P1 1.570(3) . ?
F5 P1 1.584(3) . ?
F6 P1 1.602(3) . ?

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
C3 C2 H2 119.4 . . ?
N1 C2 H2 119.4 . . ?
N1 C2 C3 121.1(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 124.6(3) . . ?
C14 C5 C4 116.5(4) . . ?
C14 C5 C6 118.9(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 124.5(4) . . ?
C9 C8 C13 116.8(3) . . ?
C13 C8 C7 118.8(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 118.7 . . ?
N12 C11 C10 122.7(4) . . ?
N12 C11 H11 118.7 . . ?
C8 C13 C14 119.9(3) . . ?
N12 C13 C8 123.3(3) . . ?
N12 C13 C14 116.8(3) . . ?
C5 C14 C13 119.9(4) . . ?
N1 C14 C5 123.2(3) . . ?
N1 C14 C13 116.9(3) . . ?
C17 C16 H16 118.7 . . ?
N15 C16 H16 118.7 . . ?
N15 C16 C17 122.6(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 124.1(4) . . ?
C18 C19 C28 117.2(3) . . ?
C28 C19 C20 118.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(4) . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 124.5(4) . . ?
C23 C22 C27 116.5(4) . . ?
C27 C22 C21 119.0(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.4 . . ?
N26 C25 C24 121.3(4) . . ?
N26 C25 H25 119.4 . . ?
C22 C27 C28 119.2(4) . . ?
N26 C27 C22 123.6(4) . . ?
N26 C27 C28 117.1(3) . . ?
C19 C28 C27 120.6(3) . . ?
N15 C28 C19 122.9(3) . . ?
N15 C28 C27 116.5(3) . . ?
C31 C30 C35 119.3(4) . . ?
O29 C30 C31 124.7(5) . . ?
O29 C30 C35 116.0(4) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C37 119.2(5) . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 C37 120.8(5) . . ?
C34 C35 C30 119.3(4) . . ?
O36 C35 C30 115.7(4) . . ?
O36 C35 C34 125.0(4) . . ?
O38 C37 C34 118.8(4) . . ?
O39 C37 C34 121.9(5) . . ?
O39 C37 O38 119.3(5) . . ?
N1 Ga1 N12 78.74(12) . . ?
N1 Ga1 N15 94.34(11) . . ?
N1 Ga1 N26 169.61(12) . . ?
N1 Ga1 O29A 93.4(6) . . ?
N12 Ga1 O29A 75.6(4) . . ?
N15 Ga1 N12 94.49(11) . . ?
N15 Ga1 O29A 166.0(5) . . ?
N26 Ga1 N12 93.93(12) . . ?
N26 Ga1 N15 78.77(12) . . ?
N26 Ga1 O29A 91.8(6) . . ?
O29 Ga1 N1 93.31(13) . . ?
O29 Ga1 N12 171.97(12) . . ?
O29 Ga1 N15 84.92(13) . . ?
O29 Ga1 N26 93.82(13) . . ?
O36A Ga1 N1 105.1(6) . . ?
O36A Ga1 N12 160.0(5) . . ?
O36A Ga1 N15 104.6(5) . . ?
O36A Ga1 N26 84.3(6) . . ?
O36A Ga1 O29A 84.5(6) . . ?
O36 Ga1 N1 93.09(13) . . ?
O36 Ga1 N12 94.55(13) . . ?
O36 Ga1 N15 169.27(12) . . ?
O36 Ga1 N26 94.84(13) . . ?
O36 Ga1 O29 86.93(13) . . ?
C2 N1 C14 118.7(3) . . ?
C2 N1 Ga1 126.6(3) . . ?
C14 N1 Ga1 114.3(2) . . ?
C11 N12 C13 117.7(3) . . ?
C11 N12 Ga1 129.0(3) . . ?
C13 N12 Ga1 113.3(2) . . ?
C16 N15 C28 118.1(3) . . ?
C16 N15 Ga1 128.7(2) . . ?
C28 N15 Ga1 112.2(2) . . ?
C25 N26 C27 118.7(3) . . ?
C25 N26 Ga1 128.0(3) . . ?
C27 N26 Ga1 112.7(2) . . ?
C30 O29 Ga1 110.6(3) . . ?
C30A O29A Ga1 103.2(5) . . ?
O29A C30A C31A 124.4 . . ?
O29A C30A C35A 116.1 . . ?
C31A C30A C35A 119.5 . . ?
C30A C31A H31A 119.9 . . ?
C30A C31A C32A 120.2 . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 119.9 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 119.4 . . ?
C32A C33A C34A 121.2 . . ?
C34A C33A H33A 119.4 . . ?
C33A C34A C37A 119.0 . . ?
C35A C34A C33A 120.1 . . ?
C35A C34A C37A 120.8 . . ?
C34A C35A C30A 119.0 . . ?
O36A C35A C30A 115.9 . . ?
O36A C35A C34A 125.1 . . ?
O38A C37A C34A 118.2 . . ?
O39A C37A C34A 124(2) . . ?
O39A C37A O38A 112(2) . . ?
C35A O36A Ga1 113.8(7) . . ?
C37A O38A H38A 94.0 . . ?
C35 O36 Ga1 109.9(3) . . ?
C37 O38 H38 109.5 . . ?
H41D C41A H41C 108.1 . . ?
C42A C41A H41D 109.6 . . ?
C42A C41A H41C 109.6 . . ?
O40A C41A H41D 109.6 . . ?
O40A C41A H41C 109.6 . . ?
O40A C41A C42A 110.2(11) . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42F 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42F C42A H42E 109.5 . . ?
C41A O40A H40A 100.7 . . ?
H41A C41B H41B 106.3 . . ?
C42B C41B H41A 106.1 . . ?
C42B C41B H41B 106.1 . . ?
C42B C41B O40B 124.8(19) . . ?
O40B C41B H41A 106.1 . . ?
O40B C41B H41B 106.1 . . ?
C41B C42B H42C 109.5 . . ?
C41B C42B H42B 109.5 . . ?
C41B C42B H42A 109.5 . . ?
H42C C42B H42B 109.5 . . ?
H42C C42B H42A 109.5 . . ?
H42B C42B H42A 109.5 . . ?
C41B O40B H40B 98.2 . . ?
F1 P1 F6 178.39(17) . . ?
F2 P1 F1 89.98(16) . . ?
F2 P1 F6 88.51(15) . . ?
F3 P1 F1 89.36(15) . . ?
F3 P1 F2 89.51(16) . . ?
F3 P1 F6 90.06(16) . . ?
F4 P1 F1 90.64(17) . . ?
F4 P1 F2 179.28(19) . . ?
F4 P1 F3 90.13(18) . . ?
F4 P1 F5 91.29(19) . . ?
F4 P1 F6 90.87(16) . . ?
F5 P1 F1 91.14(16) . . ?
F5 P1 F2 89.07(16) . . ?
F5 P1 F3 178.49(17) . . ?
F5 P1 F6 89.40(16) . . ?

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
C2 H2 O39 0.95 2.29 2.980(6) 129 2_656 yes
C6 H6 F3 0.95 2.48 3.386(4) 159 4_566 yes
C16 H16 F6 0.95 2.43 3.248(4) 144 2_756 yes
C17 H17 F2 0.95 2.47 3.274(5) 142 2_756 yes
C23 H23 O39 0.95 2.50 3.359(5) 151 3_666 yes
O38 H38 O36 0.84 1.81 2.583(4) 152 . yes
O40A H40A O29 0.98 1.81 2.786(9) 170 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -3.2(6) . . . . ?
C3 C2 N1 C14 1.5(6) . . . . ?
C3 C2 N1 Ga1 174.7(3) . . . . ?
C3 C4 C5 C6 -177.2(4) . . . . ?
C3 C4 C5 C14 1.1(6) . . . . ?
C4 C5 C6 C7 176.5(4) . . . . ?
C4 C5 C14 C13 -176.5(3) . . . . ?
C4 C5 C14 N1 2.5(5) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C5 C14 N1 C2 -3.8(5) . . . . ?
C5 C14 N1 Ga1 -177.8(3) . . . . ?
C6 C5 C14 C13 1.9(5) . . . . ?
C6 C5 C14 N1 -179.1(3) . . . . ?
C6 C7 C8 C9 -178.4(4) . . . . ?
C6 C7 C8 C13 2.9(6) . . . . ?
C7 C8 C9 C10 -178.5(4) . . . . ?
C7 C8 C13 C14 -2.7(5) . . . . ?
C7 C8 C13 N12 178.4(3) . . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
C8 C13 C14 C5 0.3(5) . . . . ?
C8 C13 C14 N1 -178.7(3) . . . . ?
C8 C13 N12 C11 -0.2(5) . . . . ?
C8 C13 N12 Ga1 177.3(3) . . . . ?
C9 C8 C13 C14 178.5(4) . . . . ?
C9 C8 C13 N12 -0.4(6) . . . . ?
C9 C10 C11 N12 -1.1(7) . . . . ?
C10 C11 N12 C13 0.9(6) . . . . ?
C10 C11 N12 Ga1 -176.1(3) . . . . ?
C13 C8 C9 C10 0.2(6) . . . . ?
C13 C14 N1 C2 175.2(3) . . . . ?
C13 C14 N1 Ga1 1.2(4) . . . . ?
C14 C5 C6 C7 -1.8(6) . . . . ?
C14 C13 N12 C11 -179.1(3) . . . . ?
C14 C13 N12 Ga1 -1.6(4) . . . . ?
C16 C17 C18 C19 -3.1(6) . . . . ?
C17 C16 N15 C28 2.7(5) . . . . ?
C17 C16 N15 Ga1 -164.9(3) . . . . ?
C17 C18 C19 C20 -175.8(4) . . . . ?
C17 C18 C19 C28 3.0(5) . . . . ?
C18 C19 C20 C21 176.5(4) . . . . ?
C18 C19 C28 C27 -179.3(3) . . . . ?
C18 C19 C28 N15 -0.1(5) . . . . ?
C19 C20 C21 C22 2.3(6) . . . . ?
C19 C28 N15 C16 -2.7(5) . . . . ?
C19 C28 N15 Ga1 166.8(3) . . . . ?
C20 C19 C28 C27 -0.4(5) . . . . ?
C20 C19 C28 N15 178.8(3) . . . . ?
C20 C21 C22 C23 -179.7(4) . . . . ?
C20 C21 C22 C27 0.4(6) . . . . ?
C21 C22 C23 C24 -178.2(4) . . . . ?
C21 C22 C27 C28 -3.1(5) . . . . ?
C21 C22 C27 N26 177.6(4) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C22 C27 C28 C19 3.1(5) . . . . ?
C22 C27 C28 N15 -176.1(3) . . . . ?
C22 C27 N26 C25 0.5(6) . . . . ?
C22 C27 N26 Ga1 -171.4(3) . . . . ?
C23 C22 C27 C28 177.0(4) . . . . ?
C23 C22 C27 N26 -2.4(6) . . . . ?
C23 C24 C25 N26 -2.5(7) . . . . ?
C24 C25 N26 C27 1.9(6) . . . . ?
C24 C25 N26 Ga1 172.5(3) . . . . ?
C27 C22 C23 C24 1.7(6) . . . . ?
C27 C28 N15 C16 176.5(3) . . . . ?
C27 C28 N15 Ga1 -14.0(4) . . . . ?
C28 C19 C20 C21 -2.3(6) . . . . ?
C28 C27 N26 C25 -178.8(4) . . . . ?
C28 C27 N26 Ga1 9.2(4) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C30 C35 O36 Ga1 7.0(4) . . . . ?
C31 C30 C35 C34 0.2(7) . . . . ?
C31 C30 C35 O36 179.6(4) . . . . ?
C31 C30 O29 Ga1 173.6(4) . . . . ?
C31 C32 C33 C34 -1.7(8) . . . . ?
C32 C33 C34 C35 2.5(8) . . . . ?
C32 C33 C34 C37 -174.8(5) . . . . ?
C33 C34 C35 C30 -1.7(7) . . . . ?
C33 C34 C35 O36 179.0(4) . . . . ?
C33 C34 C37 O38 -178.2(5) . . . . ?
C33 C34 C37 O39 3.6(7) . . . . ?
C34 C35 O36 Ga1 -173.8(4) . . . . ?
C35 C30 C31 C32 0.6(7) . . . . ?
C35 C30 O29 Ga1 -6.4(5) . . . . ?
C35 C34 C37 O38 4.5(6) . . . . ?
C35 C34 C37 O39 -173.7(4) . . . . ?
C37 C34 C35 C30 175.6(4) . . . . ?
C37 C34 C35 O36 -3.7(7) . . . . ?
Ga1 O29A C30A C31A -164.3(9) . . . . ?
Ga1 O29A C30A C35A 15.9(9) . . . . ?
N1 C2 C3 C4 2.0(6) . . . . ?
N1 Ga1 O36A C35A -69.7(9) . . . . ?
N12 C13 C14 C5 179.3(3) . . . . ?
N12 C13 C14 N1 0.2(5) . . . . ?
N12 Ga1 O36A C35A 29(2) . . . . ?
N15 C16 C17 C18 0.2(6) . . . . ?
N15 Ga1 O36A C35A -168.5(7) . . . . ?
N26 C27 C28 C19 -177.5(3) . . . . ?
N26 C27 C28 N15 3.3(5) . . . . ?
N26 Ga1 O36A C35A 114.7(9) . . . . ?
O29 C30 C31 C32 -179.5(4) . . . . ?
O29 C30 C35 C34 -179.7(4) . . . . ?
O29 C30 C35 O36 -0.4(6) . . . . ?
O29A Ga1 O36A C35A 22.4(12) . . . . ?
O29A C30A C31A C32A -179.3 . . . . ?
O29A C30A C35A C34A -179.9 . . . . ?
O29A C30A C35A O36A -0.6 . . . . ?
C30A C31A C32A C33A 0.4 . . . . ?
C30A C35A O36A Ga1 -19.8(11) . . . . ?
C31A C30A C35A C34A 0.3 . . . . ?
C31A C30A C35A O36A 179.6 . . . . ?
C31A C32A C33A C34A -2.0 . . . . ?
C32A C33A C34A C35A 2.7 . . . . ?
C32A C33A C34A C37A -174.6 . . . . ?
C33A C34A C35A C30A -1.8 . . . . ?
C33A C34A C35A O36A 178.9 . . . . ?
C33A C34A C37A O38A -178.0 . . . . ?
C33A C34A C37A O39A -27(3) . . . . ?
C34A C35A O36A Ga1 159.5(11) . . . . ?
C35A C30A C31A C32A 0.4 . . . . ?
C35A C34A C37A O38A 4.8 . . . . ?
C35A C34A C37A O39A 156(3) . . . . ?
C37A C34A C35A C30A 175.4 . . . . ?
C37A C34A C35A O36A -3.8 . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id LMOF40r3
_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_2
_database_code_depnum_ccdc_archive 'CCDC 2253970'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

###original name tcd1872

_audit_creation_date             2021-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 Ga N4 O4, F6 P'
_chemical_formula_sum            'C27 H20 F6 Ga N4 O4 P'
_chemical_formula_weight         679.16
_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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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                   24.4395(7)
_cell_length_b                   8.6262(3)
_cell_length_c                   26.9096(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.5153(14)
_cell_angle_gamma                90
_cell_volume                     5313.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.417
_cell_measurement_theta_min      3.862
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.573
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1033 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.7780.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 0.00 -1.00 0.0160
-2.00 0.00 1.00 0.0130
1.00 0.00 3.00 0.0640
-1.00 0.00 -3.00 0.0480
2.00 -3.00 -2.00 0.0740
-2.00 3.00 2.00 0.1020
0.00 1.00 3.00 0.1030
2.00 -1.00 3.00 0.0810
0.00 -1.00 -3.00 0.0740
-3.00 2.00 -3.00 0.0960

_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            103969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.114
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 Kappa Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       APEX2
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.029778
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           49.63
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7921
_reflns_number_total             10065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         1.149
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         10065
_refine_ls_number_restraints     1185
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+13.1540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1916
_refine_special_details          
;Disorder in one GaBipy modelled in two locations Ga1, N13-N24 65:35% with restraints (SIMU, DFIX). Disorder in the other Ga-dihydroxybenzoic acid moiety was modelled in two locations, O60-O70, 52:48% with restraints (SADI, SIMU). Both PF6 anions were modelled disordered over two locations using rigid groups, P1 83:17%, with restraints (SIMU) and P2, 53:47% with restraints also (SIMU).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, H35 of C23A
 At 1.2 times of:
  H2 of C2, H37 of C37, H30 of C30, H40 of C40, H49 of C49, H50 of C50, H38
  of C38, H51 of C51, H23 of C23, H46 of C46, H22 of C22, H29 of C29, H21 of
  C21, H39 of C39, H43 of C43, H27 of C27, H44 of C44, H45 of C45, H8 of C8,
  H10 of C10, H14 of C14, H17 of C17, H20A of C20A, H20 of C20, H9 of C9, H23A
  of C23A, H21A of C21A, H5 of C5, H16A of C16A, H3 of C3, H4 of C4, H11 of C11,
   H14A of C14A, H15A of C15A, H15 of C15, H17A of C17A, H22A of C22A, H16 of
  C16, H57 of C57, H64 of C64, H65A of C65A, H58 of C58, H56 of C56, H62 of C62,
   H65 of C65, H55 of C55, H64A of C64A, H62A of C62A, H52 of C52
2. Restrained distances
 O35-H35
 0.98 with sigma of 0.01
 O69A-C68A \\sim O70-C68
 with sigma of 0.01
 O69-C68 \\sim O70A-C68A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O60 \\sim O60A \\sim C61 \\sim C61A \\sim C62 \\sim C62A \\sim C63 \\sim C63A
\\sim C64 \\sim C64A \\sim C65 \\sim C65A \\sim C66 \\sim C66A \\sim O67 \\sim
O67A \\sim C68 \\sim C68A \\sim O69 \\sim O69A \\sim O70 \\sim O70A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C19A
\\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim N24 \\sim N24A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N13 \\sim N13A \\sim C14 \\sim C14A \\sim C15 \\sim C15A \\sim C16 \\sim C16A
\\sim C17 \\sim C17A \\sim C18 \\sim C18A \\sim C19 \\sim C19A \\sim C20 \\sim
C20A \\sim C21 \\sim C21A \\sim C22 \\sim C22A \\sim C23 \\sim C23A \\sim N24
\\sim N24A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Ga1 \\sim Ga1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim P1A \\sim F1A
\\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
P2 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12 \\sim P2A \\sim F7A
\\sim F8A \\sim F9A \\sim F10A \\sim F11A \\sim F12A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(O60)=Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(O67)=Sof(C68)=Sof(O69)=Sof(O70)=Sof(H70)=1-FVAR(1)
 Sof(O60A)=Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(C64A)=Sof(H64A)=
 Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(O67A)=Sof(C68A)=Sof(O69A)=Sof(O70A)=
 Sof(H70A)=FVAR(1)
 Sof(P2A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(Ga1)=Sof(N13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(N24)=1-FVAR(3)
 Sof(Ga1A)=Sof(N13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C19A)=Sof(N24A)=FVAR(3)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(4)
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(4)
5.a Free rotating group:
 N13A(C14A,C15A,C16A,C17A,C18A,C20A,C21A,C22A,C23A), P1A(F1A,F2A,F3A,F4A,F5A,
 F6A), P2(F7,F8,F9,F10,F11,F12), P2A(F7A,F8A,F9A,F10A,F11A,F12A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C27(H27), C29(H29), C30(H30), C37(H37), C38(H38),
  C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49),
 C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C62(H62),
  C62A(H62A), C64(H64), C64A(H64A), C65(H65), C65A(H65A)
5.c Idealised tetrahedral OH refined as rotating group:
 O70(H70), O70A(H70A)
;
_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 0.63319(12) 0.8354(4) 0.35505(11) 0.0232(7) Uani 0.65(2) 1 d . U P A 1
Ga1A Ga 0.6358(4) 0.8683(17) 0.3518(3) 0.056(2) Uani 0.35(2) 1 d . U P A 2
N1 N 0.63433(16) 0.6342(5) 0.31505(14) 0.0434(9) Uani 1 1 d . . . . .
C2 C 0.6631(2) 0.5055(6) 0.3380(2) 0.0514(12) Uani 1 1 d . . . . .
H2 H 0.683967 0.505956 0.375140 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6635(2) 0.3728(6) 0.3096(2) 0.0588(13) Uani 1 1 d . . . . .
H3 H 0.683889 0.282988 0.326916 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6336(2) 0.3730(6) 0.2555(2) 0.0595(14) Uani 1 1 d . . . . .
H4 H 0.633841 0.283897 0.234847 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6036(2) 0.5037(6) 0.23200(19) 0.0504(12) Uani 1 1 d . . . . .
H5 H 0.582284 0.504361 0.194931 0.061 Uiso 1 1 calc R U . . .
C6 C 0.60433(19) 0.6351(5) 0.26219(18) 0.0422(10) Uani 1 1 d . . . . .
C7 C 0.57498(19) 0.7821(6) 0.24078(16) 0.0423(10) Uani 1 1 d . . . . .
C8 C 0.5373(2) 0.8029(6) 0.18935(18) 0.0487(12) Uani 1 1 d . . . . .
H8 H 0.528693 0.719357 0.164823 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5124(2) 0.9465(7) 0.17396(18) 0.0542(13) Uani 1 1 d . . . . .
H9 H 0.486837 0.962709 0.138482 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5244(2) 1.0669(7) 0.21008(18) 0.0494(12) Uani 1 1 d . . . . .
H10 H 0.507051 1.166019 0.200162 0.059 Uiso 1 1 calc R U . . .
C11 C 0.56252(19) 1.0389(6) 0.26121(17) 0.0433(10) Uani 1 1 d . . . . .
H11 H 0.571162 1.120449 0.286506 0.052 Uiso 1 1 calc R U . . .
N12 N 0.58744(15) 0.9008(4) 0.27594(13) 0.0379(8) Uani 1 1 d . . . . .
N13 N 0.7167(4) 0.9011(14) 0.3588(4) 0.0379(16) Uani 0.65(2) 1 d . U P A 1
N13A N 0.7162(7) 0.916(2) 0.3533(5) 0.041(3) Uani 0.35(2) 1 d G U P A 2
C14A C 0.7230(9) 0.988(3) 0.3111(6) 0.044(3) Uani 0.35(2) 1 d G U P A 2
H14A H 0.691788 0.987470 0.277931 0.053 Uiso 0.35(2) 1 calc R U P A 2
C15A C 0.7749(9) 1.061(3) 0.3156(7) 0.049(3) Uani 0.35(2) 1 d G U P A 2
H15A H 0.780057 1.108150 0.285630 0.059 Uiso 0.35(2) 1 calc R U P A 2
C16A C 0.8189(8) 1.064(2) 0.3645(8) 0.050(3) Uani 0.35(2) 1 d G U P A 2
H16A H 0.854278 1.117332 0.368892 0.060 Uiso 0.35(2) 1 calc R U P A 2
C17A C 0.8118(6) 0.9893(19) 0.4067(7) 0.048(3) Uani 0.35(2) 1 d G U P A 2
H17A H 0.842682 0.987602 0.440189 0.058 Uiso 0.35(2) 1 calc R U P A 2
C18A C 0.7593(6) 0.9165(17) 0.4003(5) 0.042(3) Uani 0.35(2) 1 d G U P A 2
C20A C 0.7847(6) 0.8208(18) 0.4949(5) 0.047(3) Uani 0.35(2) 1 d G U P A 2
H20A H 0.822918 0.863291 0.504624 0.056 Uiso 0.35(2) 1 calc R U P A 2
C21A C 0.7679(8) 0.747(2) 0.5324(5) 0.049(3) Uani 0.35(2) 1 d G U P A 2
H21A H 0.793867 0.739313 0.568092 0.059 Uiso 0.35(2) 1 calc R U P A 2
C22A C 0.7125(9) 0.684(2) 0.5171(7) 0.044(3) Uani 0.35(2) 1 d G U P A 2
H22A H 0.700092 0.629205 0.541947 0.053 Uiso 0.35(2) 1 calc R U P A 2
C23A C 0.6752(7) 0.701(2) 0.4651(7) 0.044(3) Uani 0.35(2) 1 d G U P A 2
H23A H 0.636986 0.658925 0.454940 0.052 Uiso 0.35(2) 1 calc R U P A 2
H35 H 0.476(2) 1.404(3) 0.508(2) 0.065 Uiso 1 1 d D U . . .
C14 C 0.7298(5) 0.9734(17) 0.3209(5) 0.0415(18) Uani 0.65(2) 1 d . U P A 1
H14 H 0.701757 0.973508 0.285880 0.050 Uiso 0.65(2) 1 calc R U P A 1
C15 C 0.7831(5) 1.0494(15) 0.3302(5) 0.0459(19) Uani 0.65(2) 1 d . U P A 1
H15 H 0.790914 1.102303 0.302485 0.055 Uiso 0.65(2) 1 calc R U P A 1
C16 C 0.8238(5) 1.0452(14) 0.3809(5) 0.047(2) Uani 0.65(2) 1 d . U P A 1
H16 H 0.860048 1.097680 0.388821 0.057 Uiso 0.65(2) 1 calc R U P A 1
C17 C 0.8115(4) 0.9638(13) 0.4201(5) 0.048(2) Uani 0.65(2) 1 d . U P A 1
H17 H 0.840293 0.955551 0.454543 0.057 Uiso 0.65(2) 1 calc R U P A 1
C18 C 0.7571(4) 0.8939(12) 0.4093(4) 0.0400(17) Uani 0.65(2) 1 d . U P A 1
C19 C 0.7369(6) 0.8125(16) 0.4475(6) 0.038(2) Uani 0.65(2) 1 d . U P A 1
C19A C 0.7475(11) 0.834(3) 0.4440(13) 0.042(3) Uani 0.35(2) 1 d . U P A 2
C20 C 0.7722(5) 0.7948(12) 0.5009(4) 0.044(2) Uani 0.65(2) 1 d . U P A 1
H20 H 0.810930 0.834441 0.513876 0.053 Uiso 0.65(2) 1 calc R U P A 1
C21 C 0.7496(6) 0.7196(13) 0.5334(4) 0.047(2) Uani 0.65(2) 1 d . U P A 1
H21 H 0.772672 0.706818 0.569790 0.056 Uiso 0.65(2) 1 calc R U P A 1
C22 C 0.6931(6) 0.6606(13) 0.5142(4) 0.044(2) Uani 0.65(2) 1 d . U P A 1
H22 H 0.677608 0.607354 0.537248 0.053 Uiso 0.65(2) 1 calc R U P A 1
C23 C 0.6601(5) 0.6805(14) 0.4617(4) 0.0401(17) Uani 0.65(2) 1 d . U P A 1
H23 H 0.621285 0.641600 0.448036 0.048 Uiso 0.65(2) 1 calc R U P A 1
N24 N 0.6829(7) 0.7552(17) 0.4298(8) 0.037(2) Uani 0.65(2) 1 d . U P A 1
N24A N 0.6915(15) 0.777(4) 0.4280(16) 0.040(3) Uani 0.35(2) 1 d . U P A 2
O25 O 0.62920(13) 1.0495(4) 0.38009(11) 0.0416(7) Uani 1 1 d . . . . .
C26 C 0.58420(19) 1.0529(6) 0.39763(15) 0.0409(10) Uani 1 1 d . . . . .
C27 C 0.5719(2) 1.1823(6) 0.42195(16) 0.0448(11) Uani 1 1 d . . . . .
H27 H 0.595065 1.273039 0.426012 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5250(2) 1.1795(6) 0.44070(16) 0.0475(12) Uani 1 1 d . . . . .
C29 C 0.4906(2) 1.0469(7) 0.43419(17) 0.0514(12) Uani 1 1 d . . . . .
H29 H 0.459205 1.045411 0.447227 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5018(2) 0.9169(6) 0.40886(17) 0.0485(11) Uani 1 1 d . . . . .
H30 H 0.477622 0.827884 0.403950 0.058 Uiso 1 1 calc R U . . .
C31 C 0.5490(2) 0.9175(6) 0.39051(16) 0.0424(10) Uani 1 1 d . . . . .
O32 O 0.56352(14) 0.7957(4) 0.36779(12) 0.0454(7) Uani 1 1 d . . . . .
C33 C 0.5137(2) 1.3190(7) 0.46634(18) 0.0522(13) Uani 1 1 d . . . . .
O34 O 0.54054(17) 1.4430(5) 0.46662(13) 0.0587(9) Uani 1 1 d . . . . .
O35 O 0.47433(18) 1.3054(5) 0.48879(14) 0.0619(10) Uani 1 1 d D . . . .
P1 P 0.66161(10) 1.0496(3) 0.14270(9) 0.0439(5) Uani 0.828(5) 1 d . U P B -1
F1 F 0.6601(2) 0.9617(7) 0.19455(15) 0.0820(16) Uani 0.828(5) 1 d . U P B -1
F2 F 0.6634(2) 1.1334(5) 0.09071(16) 0.0781(14) Uani 0.828(5) 1 d . U P B -1
F3 F 0.61680(19) 1.1745(6) 0.14905(19) 0.0822(15) Uani 0.828(5) 1 d . U P B -1
F4 F 0.6086(2) 0.9449(6) 0.10730(19) 0.0671(13) Uani 0.828(5) 1 d . U P B -1
F5 F 0.70666(17) 0.9241(4) 0.13616(18) 0.0669(12) Uani 0.828(5) 1 d . U P B -1
F6 F 0.7150(2) 1.1513(7) 0.1788(2) 0.0678(14) Uani 0.828(5) 1 d . U P B -1
P1A P 0.6703(4) 1.0584(12) 0.1491(4) 0.063(3) Uani 0.172(5) 1 d G U P B -2
F1A F 0.6365(7) 1.058(2) 0.1915(6) 0.064(4) Uani 0.172(5) 1 d G U P B -2
F2A F 0.7041(7) 1.059(2) 0.1066(6) 0.078(4) Uani 0.172(5) 1 d G U P B -2
F3A F 0.6230(7) 0.9351(18) 0.1122(6) 0.070(6) Uani 0.172(5) 1 d G U P B -2
F4A F 0.6294(7) 1.2012(17) 0.1173(7) 0.074(4) Uani 0.172(5) 1 d G U P B -2
F5A F 0.7176(6) 1.1818(18) 0.1859(6) 0.062(6) Uani 0.172(5) 1 d G U P B -2
F6A F 0.7112(7) 0.9157(17) 0.1809(7) 0.079(5) Uani 0.172(5) 1 d G U P B -2
Ga2 Ga 0.86165(2) 1.13273(7) 0.64998(2) 0.04220(19) Uani 1 1 d . . . . .
N36 N 0.86383(16) 1.3362(5) 0.69275(15) 0.0456(9) Uani 1 1 d . . . . .
C37 C 0.8348(2) 1.4664(6) 0.6723(2) 0.0572(13) Uani 1 1 d . . . . .
H37 H 0.811762 1.469098 0.635657 0.069 Uiso 1 1 calc R U . . .
C38 C 0.8371(3) 1.5971(7) 0.7029(3) 0.0689(16) Uani 1 1 d . . . . .
H38 H 0.816386 1.688492 0.687551 0.083 Uiso 1 1 calc R U . . .
C39 C 0.8707(2) 1.5909(7) 0.7564(2) 0.0669(16) Uani 1 1 d . . . . .
H39 H 0.872603 1.677837 0.778631 0.080 Uiso 1 1 calc R U . . .
C40 C 0.9009(2) 1.4582(7) 0.7769(2) 0.0571(14) Uani 1 1 d . . . . .
H40 H 0.924851 1.454098 0.813383 0.069 Uiso 1 1 calc R U . . .
C41 C 0.89683(19) 1.3301(6) 0.74490(18) 0.0467(11) Uani 1 1 d . . . . .
C42 C 0.92653(19) 1.1802(6) 0.76292(17) 0.0451(11) Uani 1 1 d . . . . .
C43 C 0.9674(2) 1.1561(7) 0.81319(19) 0.0541(13) Uani 1 1 d . . . . .
H43 H 0.977545 1.237499 0.838569 0.065 Uiso 1 1 calc R U . . .
C44 C 0.9929(2) 1.0125(8) 0.8257(2) 0.0604(15) Uani 1 1 d . . . . .
H44 H 1.020757 0.993331 0.860028 0.073 Uiso 1 1 calc R U . . .
C45 C 0.9778(2) 0.8967(7) 0.78820(19) 0.0543(13) Uani 1 1 d . . . . .
H45 H 0.994999 0.796815 0.796234 0.065 Uiso 1 1 calc R U . . .
C46 C 0.9373(2) 0.9282(6) 0.73862(19) 0.0473(11) Uani 1 1 d . . . . .
H46 H 0.927125 0.849000 0.712438 0.057 Uiso 1 1 calc R U . . .
N47 N 0.91199(15) 1.0669(5) 0.72660(14) 0.0420(9) Uani 1 1 d . . . . .
N48 N 0.78044(15) 1.0662(4) 0.65074(15) 0.0426(9) Uani 1 1 d . . . . .
C49 C 0.7711(2) 0.9959(6) 0.69111(19) 0.0474(11) Uani 1 1 d . . . . .
H49 H 0.801398 0.994794 0.724882 0.057 Uiso 1 1 calc R U . . .
C50 C 0.7186(2) 0.9244(6) 0.6852(2) 0.0546(12) Uani 1 1 d . . . . .
H50 H 0.712833 0.874457 0.714495 0.066 Uiso 1 1 calc R U . . .
C51 C 0.6748(2) 0.9267(6) 0.6364(2) 0.0616(15) Uani 1 1 d . . . . .
H51 H 0.638716 0.875792 0.631212 0.074 Uiso 1 1 calc R U . . .
C52 C 0.6837(2) 1.0030(6) 0.5953(2) 0.0561(13) Uani 1 1 d . . . . .
H52 H 0.653254 1.008069 0.561646 0.067 Uiso 1 1 calc R U . . .
C53 C 0.7374(2) 1.0736(5) 0.60281(19) 0.0464(11) Uani 1 1 d . . . . .
C54 C 0.7522(2) 1.1554(5) 0.56126(19) 0.0485(12) Uani 1 1 d . . . . .
C55 C 0.7151(2) 1.1701(6) 0.5089(2) 0.0587(14) Uani 1 1 d . . . . .
H55 H 0.676881 1.127312 0.497859 0.070 Uiso 1 1 calc R U . . .
C56 C 0.7339(3) 1.2464(7) 0.4735(2) 0.0627(15) Uani 1 1 d . . . . .
H56 H 0.708931 1.255113 0.437471 0.075 Uiso 1 1 calc R U . . .
C57 C 0.7889(3) 1.3107(7) 0.4897(2) 0.0634(15) Uani 1 1 d . . . . .
H57 H 0.801991 1.366216 0.465439 0.076 Uiso 1 1 calc R U . . .
C58 C 0.8247(2) 1.2924(6) 0.5421(2) 0.0567(13) Uani 1 1 d . . . . .
H58 H 0.863182 1.333916 0.553740 0.068 Uiso 1 1 calc R U . . .
N59 N 0.80592(17) 1.2166(5) 0.57700(14) 0.0475(9) Uani 1 1 d . . . . .
O60 O 0.8654(12) 0.940(3) 0.6164(7) 0.041(3) Uani 0.524(19) 1 d . U P C 1
O60A O 0.8673(13) 0.921(3) 0.6269(7) 0.038(3) Uani 0.476(19) 1 d . U P C 2
C61 C 0.9133(9) 0.947(2) 0.6017(9) 0.042(3) Uani 0.524(19) 1 d . U P C 1
C61A C 0.9073(10) 0.914(2) 0.6049(10) 0.042(3) Uani 0.476(19) 1 d . U P C 2
C62 C 0.9292(8) 0.822(2) 0.5770(8) 0.046(3) Uani 0.524(19) 1 d . U P C 1
H62 H 0.907436 0.728091 0.571493 0.055 Uiso 0.524(19) 1 calc R U P C 1
C62A C 0.9183(9) 0.786(2) 0.5803(8) 0.045(3) Uani 0.476(19) 1 d . U P C 2
H62A H 0.896158 0.693625 0.578048 0.054 Uiso 0.476(19) 1 calc R U P C 2
C63 C 0.9776(7) 0.834(2) 0.5604(6) 0.049(3) Uani 0.524(19) 1 d . U P C 1
C63A C 0.9634(8) 0.791(2) 0.5579(7) 0.048(3) Uani 0.476(19) 1 d . U P C 2
C64 C 1.0080(7) 0.978(2) 0.5675(6) 0.051(3) Uani 0.524(19) 1 d . U P C 1
H64 H 1.039565 0.988369 0.554841 0.062 Uiso 0.524(19) 1 calc R U P C 1
C64A C 0.9980(8) 0.921(2) 0.5627(6) 0.048(3) Uani 0.476(19) 1 d . U P C 2
H64A H 1.028061 0.922283 0.547978 0.057 Uiso 0.476(19) 1 calc R U P C 2
C65 C 0.9929(8) 1.104(2) 0.5922(7) 0.050(3) Uani 0.524(19) 1 d . U P C 1
H65 H 1.014375 1.198081 0.597023 0.060 Uiso 0.524(19) 1 calc R U P C 1
C65A C 0.9884(8) 1.049(2) 0.5890(8) 0.049(3) Uani 0.476(19) 1 d . U P C 2
H65A H 1.012465 1.138184 0.593047 0.058 Uiso 0.476(19) 1 calc R U P C 2
C66 C 0.9459(9) 1.0903(19) 0.6098(9) 0.045(3) Uani 0.524(19) 1 d . U P C 1
C66A C 0.9429(10) 1.049(2) 0.6100(9) 0.045(3) Uani 0.476(19) 1 d . U P C 2
O67 O 0.9269(11) 1.205(3) 0.6308(10) 0.044(3) Uani 0.524(19) 1 d . U P C 1
O67A O 0.9324(12) 1.173(3) 0.6362(11) 0.044(3) Uani 0.476(19) 1 d . U P C 2
C68 C 0.9933(7) 0.6998(17) 0.5365(6) 0.057(3) Uani 0.524(19) 1 d D U P C 1
C68A C 0.9745(7) 0.653(2) 0.5302(7) 0.052(3) Uani 0.476(19) 1 d D U P C 2
O69 O 0.9677(7) 0.5694(19) 0.5366(7) 0.061(3) Uani 0.524(19) 1 d D U P C 1
O69A O 0.9482(8) 0.525(2) 0.5315(8) 0.065(4) Uani 0.476(19) 1 d D U P C 2
O70 O 1.0332(6) 0.717(2) 0.5159(5) 0.068(3) Uani 0.524(19) 1 d D U P C 1
H70 H 1.036919 0.634140 0.500941 0.101 Uiso 0.524(19) 1 calc R U P C 1
O70A O 1.0098(7) 0.677(2) 0.5046(6) 0.065(3) Uani 0.476(19) 1 d D U P C 2
H70A H 1.011791 0.596021 0.487748 0.098 Uiso 0.476(19) 1 calc R U P C 2
P2 P 0.83134(14) 0.5389(5) 0.35228(13) 0.0591(12) Uani 0.530(7) 1 d G U P D -1
F7 F 0.7956(3) 0.3994(6) 0.3140(2) 0.096(3) Uani 0.530(7) 1 d G U P D -1
F8 F 0.8670(3) 0.6783(7) 0.3905(2) 0.113(3) Uani 0.530(7) 1 d G U P D -1
F9 F 0.78002(19) 0.6599(7) 0.3208(2) 0.091(3) Uani 0.530(7) 1 d G U P D -1
F10 F 0.8649(2) 0.5758(6) 0.31106(19) 0.0593(17) Uani 0.530(7) 1 d G U P D -1
F11 F 0.8827(2) 0.4178(6) 0.3837(2) 0.082(3) Uani 0.530(7) 1 d G U P D -1
F12 F 0.7978(2) 0.5019(11) 0.3935(2) 0.123(3) Uani 0.530(7) 1 d G U P D -1
P2A P 0.83564(16) 0.5250(5) 0.36050(16) 0.0576(13) Uani 0.470(7) 1 d G U P D -2
F7A F 0.8339(4) 0.4205(9) 0.3098(2) 0.101(3) Uani 0.470(7) 1 d G U P D -2
F8A F 0.8372(3) 0.6296(6) 0.4112(2) 0.093(3) Uani 0.470(7) 1 d G U P D -2
F9A F 0.7797(2) 0.6233(7) 0.3230(2) 0.074(3) Uani 0.470(7) 1 d G U P D -2
F10A F 0.8792(3) 0.6470(9) 0.3472(4) 0.119(3) Uani 0.470(7) 1 d G U P D -2
F11A F 0.8915(2) 0.4268(8) 0.3980(3) 0.093(3) Uani 0.470(7) 1 d G U P D -2
F12A F 0.7919(2) 0.4031(6) 0.3738(3) 0.065(2) Uani 0.470(7) 1 d G U P D -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 2.047(5) . ?
Ga1 N12 2.105(5) . ?
Ga1 N13 2.087(11) . ?
Ga1 N24 2.071(19) . ?
Ga1 O25 1.980(5) . ?
Ga1 O32 1.882(4) . ?
Ga1A N1 2.243(12) . ?
Ga1A N12 1.987(9) . ?
Ga1A N13A 2.00(2) . ?
Ga1A N24A 2.17(4) . ?
Ga1A O25 1.770(11) . ?
Ga1A O32 2.056(12) . ?
N1 C2 1.343(6) . ?
N1 C6 1.353(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(6) . ?
C6 C7 1.471(7) . ?
C7 C8 1.379(6) . ?
C7 N12 1.354(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C11 H11 0.9500 . ?
C11 N12 1.333(6) . ?
N13 C14 1.326(10) . ?
N13 C18 1.373(9) . ?
N13A C14A 1.3519 . ?
N13A C18A 1.3338 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3838 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3776 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3686 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3839 . ?
C18A C19A 1.49(3) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3729 . ?
C20A C19A 1.36(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3829 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3832 . ?
C23A H23A 0.9500 . ?
C23A N24A 1.36(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(11) . ?
C18 C19 1.466(14) . ?
C19 C20 1.402(16) . ?
C19 N24 1.330(15) . ?
C19A N24A 1.37(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.353(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(10) . ?
C23 H23 0.9500 . ?
C23 N24 1.342(17) . ?
O25 C26 1.341(5) . ?
C26 C27 1.379(6) . ?
C26 C31 1.423(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(7) . ?
C28 C29 1.393(8) . ?
C28 C33 1.461(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(7) . ?
C31 O32 1.325(6) . ?
C33 O34 1.253(7) . ?
C33 O35 1.308(6) . ?
O35 H35 0.981(10) . ?
P1 F1 1.600(4) . ?
P1 F2 1.589(4) . ?
P1 F3 1.587(4) . ?
P1 F4 1.593(4) . ?
P1 F5 1.598(4) . ?
P1 F6 1.589(5) . ?
P1A F1A 1.6270 . ?
P1A F2A 1.6282 . ?
P1A F3A 1.6273 . ?
P1A F4A 1.6272 . ?
P1A F5A 1.6274 . ?
P1A F6A 1.6275 . ?
Ga2 N36 2.090(4) . ?
Ga2 N47 2.076(4) . ?
Ga2 N48 2.073(4) . ?
Ga2 N59 2.088(4) . ?
Ga2 O60 1.91(3) . ?
Ga2 O60A 1.95(3) . ?
Ga2 O67 1.94(3) . ?
Ga2 O67A 1.92(3) . ?
N36 C37 1.339(6) . ?
N36 C41 1.352(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(7) . ?
C41 C42 1.479(7) . ?
C42 C43 1.387(6) . ?
C42 N47 1.339(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.375(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(7) . ?
C46 H46 0.9500 . ?
C46 N47 1.333(6) . ?
N48 C49 1.332(6) . ?
N48 C53 1.350(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(7) . ?
C53 C54 1.470(7) . ?
C54 C55 1.387(7) . ?
C54 N59 1.340(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.364(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.385(7) . ?
C58 H58 0.9500 . ?
C58 N59 1.351(7) . ?
O60 C61 1.36(3) . ?
O60A C61A 1.31(4) . ?
C61 C62 1.39(2) . ?
C61 C66 1.44(2) . ?
C61A C62A 1.36(3) . ?
C61A C66A 1.43(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.41(2) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.43(2) . ?
C63 C64 1.426(18) . ?
C63 C68 1.442(18) . ?
C63A C64A 1.39(2) . ?
C63A C68A 1.48(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(18) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.37(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.39(3) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.41(3) . ?
C66 O67 1.30(3) . ?
C66A O67A 1.36(3) . ?
C68 O69 1.288(15) . ?
C68 O70 1.288(15) . ?
C68A O69A 1.284(16) . ?
C68A O70A 1.294(16) . ?
O70 H70 0.8400 . ?
O70A H70A 0.8400 . ?
P2 F7 1.6249 . ?
P2 F8 1.6242 . ?
P2 F9 1.6238 . ?
P2 F10 1.6250 . ?
P2 F11 1.6242 . ?
P2 F12 1.6239 . ?
P2A F7A 1.6238 . ?
P2A F8A 1.6252 . ?
P2A F9A 1.6249 . ?
P2A F10A 1.6239 . ?
P2A F11A 1.6227 . ?
P2A F12A 1.6255 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N12 78.21(17) . . ?
N1 Ga1 N13 93.6(4) . . ?
N1 Ga1 N24 96.7(5) . . ?
N13 Ga1 N12 98.0(3) . . ?
N24 Ga1 N12 174.1(6) . . ?
N24 Ga1 N13 79.2(5) . . ?
O25 Ga1 N1 168.8(2) . . ?
O25 Ga1 N12 91.3(2) . . ?
O25 Ga1 N13 83.9(4) . . ?
O25 Ga1 N24 93.6(5) . . ?
O32 Ga1 N1 97.0(2) . . ?
O32 Ga1 N12 92.24(18) . . ?
O32 Ga1 N13 166.6(3) . . ?
O32 Ga1 N24 91.3(5) . . ?
O32 Ga1 O25 87.26(16) . . ?
N12 Ga1A N1 76.3(3) . . ?
N12 Ga1A N13A 102.6(6) . . ?
N12 Ga1A N24A 166.1(11) . . ?
N12 Ga1A O32 90.8(4) . . ?
N13A Ga1A N1 93.3(7) . . ?
N13A Ga1A N24A 76.6(9) . . ?
N13A Ga1A O32 166.2(6) . . ?
N24A Ga1A N1 89.9(10) . . ?
O25 Ga1A N1 174.0(6) . . ?
O25 Ga1A N12 101.9(6) . . ?
O25 Ga1A N13A 92.6(9) . . ?
O25 Ga1A N24A 92.0(10) . . ?
O25 Ga1A O32 88.0(3) . . ?
O32 Ga1A N1 86.3(6) . . ?
O32 Ga1A N24A 89.6(9) . . ?
C2 N1 Ga1 124.1(3) . . ?
C2 N1 Ga1A 128.1(4) . . ?
C2 N1 C6 119.4(4) . . ?
C6 N1 Ga1 116.5(3) . . ?
C6 N1 Ga1A 112.2(4) . . ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.5(5) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 120.0(5) . . ?
N1 C6 C7 115.3(4) . . ?
C5 C6 C7 124.7(4) . . ?
C8 C7 C6 124.6(4) . . ?
N12 C7 C6 114.7(4) . . ?
N12 C7 C8 120.7(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.1(5) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 119.0 . . ?
N12 C11 C10 121.9(5) . . ?
N12 C11 H11 119.0 . . ?
C7 N12 Ga1 114.4(3) . . ?
C7 N12 Ga1A 121.2(5) . . ?
C11 N12 Ga1 124.4(3) . . ?
C11 N12 Ga1A 118.4(5) . . ?
C11 N12 C7 120.0(4) . . ?
C14 N13 Ga1 125.8(6) . . ?
C14 N13 C18 120.0(7) . . ?
C18 N13 Ga1 112.8(6) . . ?
C14A N13A Ga1A 119.3(6) . . ?
C18A N13A Ga1A 117.7(6) . . ?
C18A N13A C14A 120.4 . . ?
N13A C14A H14A 119.5 . . ?
N13A C14A C15A 121.0 . . ?
C15A C14A H14A 119.5 . . ?
C14A C15A H15A 120.8 . . ?
C16A C15A C14A 118.4 . . ?
C16A C15A H15A 120.8 . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A C15A 120.1 . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A H17A 120.3 . . ?
C16A C17A C18A 119.4 . . ?
C18A C17A H17A 120.3 . . ?
N13A C18A C17A 120.7 . . ?
N13A C18A C19A 116.2(9) . . ?
C17A C18A C19A 123.1(9) . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
C19A C20A C21A 120.9(10) . . ?
C20A C21A H21A 120.7 . . ?
C20A C21A C22A 118.6 . . ?
C22A C21A H21A 120.7 . . ?
C21A C22A H22A 120.4 . . ?
C21A C22A C23A 119.1 . . ?
C23A C22A H22A 120.4 . . ?
C22A C23A H23A 118.9 . . ?
N24A C23A C22A 122.3(14) . . ?
N24A C23A H23A 118.9 . . ?
N13 C14 H14 118.6 . . ?
N13 C14 C15 122.7(7) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(8) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(8) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
N13 C18 C17 119.3(8) . . ?
N13 C18 C19 114.4(7) . . ?
C17 C18 C19 126.3(8) . . ?
C20 C19 C18 122.2(8) . . ?
N24 C19 C18 117.6(12) . . ?
N24 C19 C20 120.2(11) . . ?
C20A C19A C18A 126.2(16) . . ?
C20A C19A N24A 122(2) . . ?
N24A C19A C18A 112(2) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.1(8) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(7) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.2 . . ?
N24 C23 C22 119.6(9) . . ?
N24 C23 H23 120.2 . . ?
C19 N24 Ga1 113.2(10) . . ?
C19 N24 C23 122.2(14) . . ?
C23 N24 Ga1 123.3(9) . . ?
C23A N24A Ga1A 128(2) . . ?
C23A N24A C19A 117(3) . . ?
C19A N24A Ga1A 113(2) . . ?
C26 O25 Ga1 106.5(3) . . ?
C26 O25 Ga1A 112.3(5) . . ?
O25 C26 C27 121.8(5) . . ?
O25 C26 C31 117.8(4) . . ?
C27 C26 C31 120.4(4) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C33 117.9(5) . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 C33 122.1(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 119.2(4) . . ?
O32 C31 C26 117.8(4) . . ?
O32 C31 C30 123.0(5) . . ?
C31 O32 Ga1 110.2(3) . . ?
C31 O32 Ga1A 104.1(4) . . ?
O34 C33 C28 121.4(5) . . ?
O34 C33 O35 122.8(5) . . ?
O35 C33 C28 115.8(5) . . ?
C33 O35 H35 105(3) . . ?
F2 P1 F1 178.7(3) . . ?
F2 P1 F4 89.9(3) . . ?
F2 P1 F5 88.8(3) . . ?
F2 P1 F6 91.0(3) . . ?
F3 P1 F1 90.1(3) . . ?
F3 P1 F2 91.1(3) . . ?
F3 P1 F4 90.1(3) . . ?
F3 P1 F5 179.9(3) . . ?
F3 P1 F6 90.5(3) . . ?
F4 P1 F1 89.5(2) . . ?
F4 P1 F5 89.8(3) . . ?
F5 P1 F1 90.1(3) . . ?
F6 P1 F1 89.6(3) . . ?
F6 P1 F4 178.8(3) . . ?
F6 P1 F5 89.5(3) . . ?
F1A P1A F2A 179.99(6) . . ?
F1A P1A F3A 90.0 . . ?
F1A P1A F4A 90.0 . . ?
F1A P1A F5A 90.0 . . ?
F1A P1A F6A 90.0 . . ?
F3A P1A F2A 90.0 . . ?
F3A P1A F5A 179.98(5) . . ?
F3A P1A F6A 90.0 . . ?
F4A P1A F2A 90.0 . . ?
F4A P1A F3A 90.0 . . ?
F4A P1A F5A 90.0 . . ?
F4A P1A F6A 180.0 . . ?
F5A P1A F2A 90.0 . . ?
F5A P1A F6A 90.0 . . ?
F6A P1A F2A 90.0 . . ?
N47 Ga2 N36 77.93(16) . . ?
N47 Ga2 N59 173.26(15) . . ?
N48 Ga2 N36 93.82(15) . . ?
N48 Ga2 N47 98.66(15) . . ?
N48 Ga2 N59 78.11(16) . . ?
N59 Ga2 N36 96.28(15) . . ?
O60 Ga2 N36 174.8(6) . . ?
O60 Ga2 N47 97.0(5) . . ?
O60 Ga2 N48 88.2(9) . . ?
O60 Ga2 N59 88.8(5) . . ?
O60 Ga2 O67 88.5(11) . . ?
O60A Ga2 N36 166.3(5) . . ?
O60A Ga2 N47 88.7(5) . . ?
O60A Ga2 N48 85.4(10) . . ?
O60A Ga2 N59 96.9(5) . . ?
O67 Ga2 N36 90.6(7) . . ?
O67 Ga2 N47 95.5(6) . . ?
O67 Ga2 N48 165.8(6) . . ?
O67 Ga2 N59 88.0(6) . . ?
O67A Ga2 N36 95.9(9) . . ?
O67A Ga2 N47 88.9(7) . . ?
O67A Ga2 N48 168.8(9) . . ?
O67A Ga2 N59 95.2(7) . . ?
O67A Ga2 O60A 86.5(12) . . ?
C37 N36 Ga2 124.8(3) . . ?
C37 N36 C41 119.7(4) . . ?
C41 N36 Ga2 115.4(3) . . ?
N36 C37 H37 118.9 . . ?
N36 C37 C38 122.3(5) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.2(6) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(5) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
N36 C41 C40 120.1(5) . . ?
N36 C41 C42 114.8(4) . . ?
C40 C41 C42 125.0(5) . . ?
C43 C42 C41 123.6(5) . . ?
N47 C42 C41 115.1(4) . . ?
N47 C42 C43 121.2(5) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(5) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.5(5) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 118.9(5) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.2 . . ?
N47 C46 C45 121.7(5) . . ?
N47 C46 H46 119.2 . . ?
C42 N47 Ga2 116.0(3) . . ?
C46 N47 Ga2 123.3(3) . . ?
C46 N47 C42 119.7(4) . . ?
C49 N48 Ga2 124.9(3) . . ?
C49 N48 C53 120.1(4) . . ?
C53 N48 Ga2 113.9(3) . . ?
N48 C49 H49 119.1 . . ?
N48 C49 C50 121.8(5) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 118.9(5) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.3(5) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(5) . . ?
C53 C52 H52 120.0 . . ?
N48 C53 C52 119.7(5) . . ?
N48 C53 C54 115.7(4) . . ?
C52 C53 C54 124.6(4) . . ?
C55 C54 C53 124.7(5) . . ?
N59 C54 C53 115.0(4) . . ?
N59 C54 C55 120.3(5) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(5) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.3(5) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.8 . . ?
C56 C57 C58 118.4(6) . . ?
C58 C57 H57 120.8 . . ?
C57 C58 H58 119.5 . . ?
N59 C58 C57 121.1(5) . . ?
N59 C58 H58 119.5 . . ?
C54 N59 Ga2 113.9(3) . . ?
C54 N59 C58 120.4(4) . . ?
C58 N59 Ga2 123.6(3) . . ?
C61 O60 Ga2 106.7(17) . . ?
C61A O60A Ga2 109.8(18) . . ?
O60 C61 C62 121.0(15) . . ?
O60 C61 C66 118.6(17) . . ?
C62 C61 C66 120.4(16) . . ?
O60A C61A C62A 124.4(17) . . ?
O60A C61A C66A 116(2) . . ?
C62A C61A C66A 119.2(18) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.8(13) . . ?
C63 C62 H62 120.1 . . ?
C61A C62A H62A 120.2 . . ?
C61A C62A C63A 119.5(14) . . ?
C63A C62A H62A 120.2 . . ?
C62 C63 C64 118.7(13) . . ?
C62 C63 C68 117.8(13) . . ?
C64 C63 C68 123.5(13) . . ?
C62A C63A C68A 119.6(13) . . ?
C64A C63A C62A 121.2(14) . . ?
C64A C63A C68A 119.1(13) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 C63 122.1(14) . . ?
C65 C64 H64 118.9 . . ?
C63A C64A H64A 120.2 . . ?
C65A C64A C63A 119.6(14) . . ?
C65A C64A H64A 120.2 . . ?
C64 C65 H65 120.5 . . ?
C64 C65 C66 119.1(13) . . ?
C66 C65 H65 120.5 . . ?
C64A C65A H65A 119.9 . . ?
C64A C65A C66A 120.2(14) . . ?
C66A C65A H65A 119.9 . . ?
C65 C66 C61 119.8(15) . . ?
O67 C66 C61 117.0(19) . . ?
O67 C66 C65 123.1(16) . . ?
C65A C66A C61A 120.2(16) . . ?
O67A C66A C61A 118(2) . . ?
O67A C66A C65A 121.5(18) . . ?
C66 O67 Ga2 108.8(16) . . ?
C66A O67A Ga2 107.6(18) . . ?
O69 C68 C63 119.7(13) . . ?
O69 C68 O70 122.9(13) . . ?
O70 C68 C63 117.4(12) . . ?
O69A C68A C63A 119.6(15) . . ?
O69A C68A O70A 125.7(16) . . ?
O70A C68A C63A 114.7(13) . . ?
C68 O70 H70 109.5 . . ?
C68A O70A H70A 109.5 . . ?
F7 P2 F10 90.0 . . ?
F8 P2 F7 180.0 . . ?
F8 P2 F10 90.0 . . ?
F8 P2 F11 90.1 . . ?
F9 P2 F7 90.0 . . ?
F9 P2 F8 90.0 . . ?
F9 P2 F10 90.0 . . ?
F9 P2 F11 179.9 . . ?
F9 P2 F12 90.0 . . ?
F11 P2 F7 90.0 . . ?
F11 P2 F10 90.0 . . ?
F12 P2 F7 90.0 . . ?
F12 P2 F8 90.0 . . ?
F12 P2 F10 180.0 . . ?
F12 P2 F11 90.0 . . ?
F7A P2A F8A 179.9 . . ?
F7A P2A F9A 90.0 . . ?
F7A P2A F10A 90.1 . . ?
F7A P2A F12A 90.0 . . ?
F8A P2A F12A 89.9 . . ?
F9A P2A F8A 89.9 . . ?
F9A P2A F12A 90.0 . . ?
F10A P2A F8A 90.0 . . ?
F10A P2A F9A 90.0 . . ?
F10A P2A F12A 179.9 . . ?
F11A P2A F7A 90.0 . . ?
F11A P2A F8A 90.0 . . ?
F11A P2A F9A 180.0 . . ?
F11A P2A F10A 90.1 . . ?
F11A P2A F12A 90.0 . . ?

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 H10 O32 0.95 2.31 3.122(6) 142.4 2_655 yes
O35 H35 O34 0.981(10) 1.609(19) 2.567(5) 164(5) 3_686 yes
C45 H45 O67 0.95 2.34 3.06(2) 131.5 2_746 yes
C45 H45 O67A 0.95 2.31 3.09(3) 139.0 2_746 yes
C49 H49 F7A 0.95 2.26 3.10(3) 147.5 4_576 yes
C57 H57 F12 0.95 2.23 3.14(3) 159.2 1_565 yes
O70 H70 O69 0.84 2.01 2.84(3) 170.9 3_766 yes
O70A H70A O69A 0.84 1.63 2.39(3) 148.7 3_766 yes
O70A H70A O70A 0.84 2.43 3.08(4) 134.2 3_766 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C2 C3 -179.1(4) . . . . ?
Ga1 N1 C6 C5 179.1(3) . . . . ?
Ga1 N1 C6 C7 0.1(5) . . . . ?
Ga1 N13 C14 C15 163.0(8) . . . . ?
Ga1 N13 C18 C17 -166.9(7) . . . . ?
Ga1 N13 C18 C19 12.0(10) . . . . ?
Ga1 O25 C26 C27 174.7(3) . . . . ?
Ga1 O25 C26 C31 -5.2(4) . . . . ?
Ga1A N1 C2 C3 -172.9(5) . . . . ?
Ga1A N1 C6 C5 173.8(5) . . . . ?
Ga1A N1 C6 C7 -5.1(6) . . . . ?
Ga1A N13A C14A C15A 161.9(11) . . . . ?
Ga1A N13A C18A C17A -161.7(11) . . . . ?
Ga1A N13A C18A C19A 18.9(16) . . . . ?
Ga1A O25 C26 C27 178.8(5) . . . . ?
Ga1A O25 C26 C31 -1.0(6) . . . . ?
N1 Ga1 O32 C31 -175.0(3) . . . . ?
N1 C2 C3 C4 0.7(9) . . . . ?
N1 C6 C7 C8 -172.9(4) . . . . ?
N1 C6 C7 N12 6.9(6) . . . . ?
C2 N1 C6 C5 -0.2(7) . . . . ?
C2 N1 C6 C7 -179.2(4) . . . . ?
C2 C3 C4 C5 -1.4(8) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 N1 -0.5(7) . . . . ?
C4 C5 C6 C7 178.4(4) . . . . ?
C5 C6 C7 C8 8.2(7) . . . . ?
C5 C6 C7 N12 -172.0(4) . . . . ?
C6 N1 C2 C3 0.1(8) . . . . ?
C6 C7 C8 C9 179.9(4) . . . . ?
C6 C7 N12 Ga1 -10.4(5) . . . . ?
C6 C7 N12 Ga1A -5.5(6) . . . . ?
C6 C7 N12 C11 -178.8(4) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C7 N12 Ga1 169.5(3) . . . . ?
C8 C7 N12 Ga1A 174.4(5) . . . . ?
C8 C7 N12 C11 1.0(6) . . . . ?
C8 C9 C10 C11 0.9(7) . . . . ?
C9 C10 C11 N12 0.1(7) . . . . ?
C10 C11 N12 Ga1 -168.3(3) . . . . ?
C10 C11 N12 Ga1A -174.6(5) . . . . ?
C10 C11 N12 C7 -1.1(7) . . . . ?
N12 Ga1 O32 C31 -96.6(3) . . . . ?
N12 Ga1A O25 C26 90.9(6) . . . . ?
N12 C7 C8 C9 0.0(7) . . . . ?
N13 Ga1 O32 C31 43.5(17) . . . . ?
N13 C14 C15 C16 1.5(11) . . . . ?
N13 C18 C19 C20 -179.6(9) . . . . ?
N13 C18 C19 N24 0.2(14) . . . . ?
N13A Ga1A O25 C26 -165.6(5) . . . . ?
N13A C14A C15A C16A -2.0 . . . . ?
N13A C18A C19A C20A -179.3(18) . . . . ?
N13A C18A C19A N24A -3(2) . . . . ?
C14A N13A C18A C17A -0.2 . . . . ?
C14A N13A C18A C19A -179.6(12) . . . . ?
C14A C15A C16A C17A 2.9 . . . . ?
C15A C16A C17A C18A -2.4 . . . . ?
C16A C17A C18A N13A 1.1 . . . . ?
C16A C17A C18A C19A -179.6(13) . . . . ?
C17A C18A C19A C20A 1(3) . . . . ?
C17A C18A C19A N24A 177.6(17) . . . . ?
C18A N13A C14A C15A 0.7 . . . . ?
C18A C19A N24A Ga1A -12(3) . . . . ?
C18A C19A N24A C23A -179(2) . . . . ?
C20A C21A C22A C23A -2.0 . . . . ?
C20A C19A N24A Ga1A 164(2) . . . . ?
C20A C19A N24A C23A -2(4) . . . . ?
C21A C20A C19A C18A 177.1(15) . . . . ?
C21A C20A C19A N24A 1(3) . . . . ?
C21A C22A C23A N24A 0.9(18) . . . . ?
C22A C23A N24A Ga1A -163.0(16) . . . . ?
C22A C23A N24A C19A 1(3) . . . . ?
C14 N13 C18 C17 0.4(10) . . . . ?
C14 N13 C18 C19 179.3(8) . . . . ?
C14 C15 C16 C17 1.6(11) . . . . ?
C15 C16 C17 C18 -3.6(12) . . . . ?
C16 C17 C18 N13 2.6(11) . . . . ?
C16 C17 C18 C19 -176.1(9) . . . . ?
C17 C18 C19 C20 -0.9(16) . . . . ?
C17 C18 C19 N24 178.9(11) . . . . ?
C18 N13 C14 C15 -2.5(10) . . . . ?
C18 C19 C20 C21 179.3(9) . . . . ?
C18 C19 N24 Ga1 -12.4(16) . . . . ?
C18 C19 N24 C23 -179.2(13) . . . . ?
C19 C20 C21 C22 0.4(13) . . . . ?
C19A C20A C21A C22A 1.0(14) . . . . ?
C20 C19 N24 Ga1 167.4(10) . . . . ?
C20 C19 N24 C23 1(2) . . . . ?
C20 C21 C22 C23 -0.4(12) . . . . ?
C21 C22 C23 N24 0.4(14) . . . . ?
C22 C23 N24 Ga1 -166.0(9) . . . . ?
C22 C23 N24 C19 -0.6(19) . . . . ?
N24 Ga1 O32 C31 88.2(5) . . . . ?
N24 C19 C20 C21 -0.6(16) . . . . ?
N24A Ga1A O25 C26 -88.9(9) . . . . ?
O25 Ga1 O32 C31 -5.4(3) . . . . ?
O25 C26 C27 C28 -178.7(4) . . . . ?
O25 C26 C31 C30 179.5(4) . . . . ?
O25 C26 C31 O32 1.1(6) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C26 C27 C28 C33 179.8(4) . . . . ?
C26 C31 O32 Ga1 4.0(5) . . . . ?
C26 C31 O32 Ga1A -0.6(5) . . . . ?
C27 C26 C31 C30 -0.4(6) . . . . ?
C27 C26 C31 O32 -178.8(4) . . . . ?
C27 C28 C29 C30 -0.6(7) . . . . ?
C27 C28 C33 O34 7.7(7) . . . . ?
C27 C28 C33 O35 -172.1(4) . . . . ?
C28 C29 C30 C31 1.3(7) . . . . ?
C29 C28 C33 O34 -171.8(4) . . . . ?
C29 C28 C33 O35 8.4(7) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C29 C30 C31 O32 177.4(4) . . . . ?
C30 C31 O32 Ga1 -174.3(3) . . . . ?
C30 C31 O32 Ga1A -178.9(4) . . . . ?
C31 C26 C27 C28 1.2(6) . . . . ?
O32 Ga1A O25 C26 0.6(5) . . . . ?
C33 C28 C29 C30 178.9(4) . . . . ?
Ga2 N36 C37 C38 178.9(4) . . . . ?
Ga2 N36 C41 C40 -179.5(4) . . . . ?
Ga2 N36 C41 C42 0.6(5) . . . . ?
Ga2 N48 C49 C50 -165.5(4) . . . . ?
Ga2 N48 C53 C52 166.9(3) . . . . ?
Ga2 N48 C53 C54 -11.8(5) . . . . ?
Ga2 O60 C61 C62 178.4(13) . . . . ?
Ga2 O60 C61 C66 -4.6(17) . . . . ?
Ga2 O60A C61A C62A -173.7(16) . . . . ?
Ga2 O60A C61A C66A 9(2) . . . . ?
N36 C37 C38 C39 -0.4(9) . . . . ?
N36 C41 C42 C43 172.4(4) . . . . ?
N36 C41 C42 N47 -6.5(6) . . . . ?
C37 N36 C41 C40 -0.5(7) . . . . ?
C37 N36 C41 C42 179.6(4) . . . . ?
C37 C38 C39 C40 1.3(9) . . . . ?
C38 C39 C40 C41 -1.8(8) . . . . ?
C39 C40 C41 N36 1.4(8) . . . . ?
C39 C40 C41 C42 -178.8(5) . . . . ?
C40 C41 C42 C43 -7.5(7) . . . . ?
C40 C41 C42 N47 173.6(4) . . . . ?
C41 N36 C37 C38 0.0(8) . . . . ?
C41 C42 C43 C44 -179.3(4) . . . . ?
C41 C42 N47 Ga2 9.3(5) . . . . ?
C41 C42 N47 C46 178.6(4) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C43 C42 N47 Ga2 -169.7(3) . . . . ?
C43 C42 N47 C46 -0.3(7) . . . . ?
C43 C44 C45 C46 0.1(7) . . . . ?
C44 C45 C46 N47 -0.9(7) . . . . ?
C45 C46 N47 Ga2 169.5(3) . . . . ?
C45 C46 N47 C42 1.0(7) . . . . ?
N47 C42 C43 C44 -0.4(7) . . . . ?
N48 C49 C50 C51 -0.3(7) . . . . ?
N48 C53 C54 C55 177.1(4) . . . . ?
N48 C53 C54 N59 -2.2(6) . . . . ?
C49 N48 C53 C52 -2.0(6) . . . . ?
C49 N48 C53 C54 179.3(4) . . . . ?
C49 C50 C51 C52 -1.8(8) . . . . ?
C50 C51 C52 C53 1.9(8) . . . . ?
C51 C52 C53 N48 -0.1(7) . . . . ?
C51 C52 C53 C54 178.5(5) . . . . ?
C52 C53 C54 C55 -1.6(7) . . . . ?
C52 C53 C54 N59 179.2(4) . . . . ?
C53 N48 C49 C50 2.1(7) . . . . ?
C53 C54 C55 C56 -178.8(5) . . . . ?
C53 C54 N59 Ga2 14.9(5) . . . . ?
C53 C54 N59 C58 179.0(4) . . . . ?
C54 C55 C56 C57 -1.1(8) . . . . ?
C55 C54 N59 Ga2 -164.4(4) . . . . ?
C55 C54 N59 C58 -0.3(7) . . . . ?
C55 C56 C57 C58 1.6(8) . . . . ?
C56 C57 C58 N59 -1.5(8) . . . . ?
C57 C58 N59 Ga2 163.3(4) . . . . ?
C57 C58 N59 C54 0.9(7) . . . . ?
N59 C54 C55 C56 0.4(7) . . . . ?
O60 C61 C62 C63 177.5(15) . . . . ?
O60 C61 C66 C65 -176.0(15) . . . . ?
O60 C61 C66 O67 0(2) . . . . ?
O60A C61A C62A C63A -179.7(18) . . . . ?
O60A C61A C66A C65A 178.0(17) . . . . ?
O60A C61A C66A O67A -1(2) . . . . ?
C61 C62 C63 C64 -2(2) . . . . ?
C61 C62 C63 C68 178.2(13) . . . . ?
C61 C66 O67 Ga2 4.9(19) . . . . ?
C61A C62A C63A C64A 3(2) . . . . ?
C61A C62A C63A C68A -178.7(15) . . . . ?
C61A C66A O67A Ga2 -8(2) . . . . ?
C62 C61 C66 C65 1(2) . . . . ?
C62 C61 C66 O67 176.9(16) . . . . ?
C62 C63 C64 C65 2.8(19) . . . . ?
C62 C63 C68 O69 -7.9(19) . . . . ?
C62 C63 C68 O70 172.1(13) . . . . ?
C62A C61A C66A C65A 1(2) . . . . ?
C62A C61A C66A O67A -177.9(17) . . . . ?
C62A C63A C64A C65A -1(2) . . . . ?
C62A C63A C68A O69A -8(2) . . . . ?
C62A C63A C68A O70A 170.1(14) . . . . ?
C63 C64 C65 C66 -1.3(19) . . . . ?
C63A C64A C65A C66A -1(2) . . . . ?
C64 C63 C68 O69 172.8(13) . . . . ?
C64 C63 C68 O70 -7.2(19) . . . . ?
C64 C65 C66 C61 -1(2) . . . . ?
C64 C65 C66 O67 -176.2(16) . . . . ?
C64A C63A C68A O69A 170.8(14) . . . . ?
C64A C63A C68A O70A -11.4(19) . . . . ?
C64A C65A C66A C61A 1(2) . . . . ?
C64A C65A C66A O67A 180.0(17) . . . . ?
C65 C66 O67 Ga2 -179.5(14) . . . . ?
C65A C66A O67A Ga2 173.0(15) . . . . ?
C66 C61 C62 C63 1(2) . . . . ?
C66A C61A C62A C63A -3(2) . . . . ?
C68 C63 C64 C65 -177.9(13) . . . . ?
C68A C63A C64A C65A -179.2(13) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id LMOF46PF6
_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_3
_database_code_depnum_ccdc_archive 'CCDC 2253971'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

###original name tcd1878

_audit_creation_date             2022-02-21
_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         
'C27 H20 Ga N4 O5, 2.083(H2 O), 0.2(C H4 O), 0.5(Cl), 0.5(F6 P)'
_chemical_formula_sum            'C27.20 H24.97 Cl0.50 F3 Ga N4 O7.28 P0.50'
_chemical_formula_weight         684.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-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'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   32.0378(10)
_cell_length_b                   32.0378(10)
_cell_length_c                   23.4142(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24032.8(19)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.295
_cell_measurement_theta_min      2.451
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.9045.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11150
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Crystallized from bench MeOH.'
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            109222
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.477
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4291
_reflns_number_total             5574
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.837
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.075
_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)+(0.0915P)²+221.6168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1949
_refine_special_details          
;Weak high angle data eading to a high R(int). Mixed anion with disorder. PF6 only 50% occupied and remaining Cl- anion modelled over three locations (22:20:8%) and both modelled with displacement restraints (ISOR, RIGU, SUMP) and constraints (EADP). Donor hydrogen atoms on the Ga complex were refined 'semi-free' with geometric restraints (DFIX). There are water and MeOH solvent molecules in the void. There are a total of 2.08 water molecules in 4 locations (100:50:33:25%) and refined with displacement restraints (ISOR). Hydrogen bonding networks were arranged manually to provide optimum contacts. The MeOH molecule is 20% occupied and modelled with geometric (DFIX) and displacement (ISOR) restraints. Methyl torsion angles did not refine and the CH3 group was restrained in place (AFIX3). One water molecule hydrogen (O3s-H3sb) does not have any optimall hydrogen bonding contacts.
;
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6S-C5S
 1.4 with sigma of 0.01
 O33-H33
 0.84 with sigma of 0.01
 O36-H36
 0.84 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O4S) \\sim Ueq, Uanis(O6S) \\sim Ueq, Uanis(C5S) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O1S) \\sim Ueq, Uanis(O3S) \\sim Ueq, Uanis(O2S) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl2) = Uanis(Cl1) = Uanis(Cl3)
4. Rigid body (RIGU) restrains
 F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(Cl1)]+1*[Sof(Cl2)]+1*[Sof(Cl3)]=0.5 with esd of 0.000001
 Fixed Sof: C5S(0.2) H5SA(0.2) H5SB(0.2) H5SC(0.2) O6S(0.2) H6S(0.2) O4S(0.25)
 H4SA(0.25) H4SB(0.25) O2S(0.33333) H2SA(0.33333) H2SB(0.33333) P1(0.5) F1(0.5)
 F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) O3S(0.5) H3SA(0.5) H3SB(0.5)
6.a Riding coordinates:
 C5S(H5SA,H5SB,H5SC), O4S(H4SA,H4SB), O2S(H2SA,H2SB), O3S(H3SA,H3SB)
6.b Free rotating group:
 O1S(H1SA,H1SB), P1(F1,F2,F3,F4,F5,F6)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28),
  C30(H30)
6.d Idealised tetrahedral OH refined as rotating group:
 O6S(H6S)
;
_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 0.33096(2) 0.67543(2) 0.39041(2) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.32017(14) 0.67359(14) 0.30248(18) 0.0305(10) Uani 1 1 d . . . . .
C2 C 0.29306(17) 0.64844(19) 0.2753(2) 0.0377(13) Uani 1 1 d . . . . .
H2 H 0.274004 0.632361 0.297305 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2921(2) 0.6452(2) 0.2165(3) 0.0487(16) Uani 1 1 d . . . . .
H3 H 0.272565 0.627327 0.198240 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3196(2) 0.6683(2) 0.1850(3) 0.0530(17) Uani 1 1 d . . . . .
H4 H 0.319727 0.666138 0.144525 0.064 Uiso 1 1 calc R U . . .
C5 C 0.34712(19) 0.6946(2) 0.2119(2) 0.0415(14) Uani 1 1 d . . . . .
H5 H 0.366046 0.711044 0.190255 0.050 Uiso 1 1 calc R U . . .
C6 C 0.34704(16) 0.69694(17) 0.2707(2) 0.0316(12) Uani 1 1 d . . . . .
C7 C 0.37535(17) 0.72365(17) 0.3040(2) 0.0329(12) Uani 1 1 d . . . . .
C8 C 0.40516(18) 0.74918(17) 0.2800(2) 0.0357(13) Uani 1 1 d . . . . .
H8 H 0.409173 0.749418 0.239802 0.043 Uiso 1 1 calc R U . . .
C9 C 0.42891(19) 0.77412(18) 0.3142(3) 0.0401(14) Uani 1 1 d . . . . .
H9 H 0.449330 0.792022 0.297945 0.048 Uiso 1 1 calc R U . . .
C10 C 0.42312(18) 0.77326(18) 0.3732(3) 0.0383(13) Uani 1 1 d . . . . .
H10 H 0.439021 0.790760 0.397673 0.046 Uiso 1 1 calc R U . . .
C11 C 0.39362(16) 0.74623(17) 0.3949(2) 0.0316(12) Uani 1 1 d . . . . .
H11 H 0.389749 0.744883 0.435126 0.038 Uiso 1 1 calc R U . . .
N12 N 0.37022(13) 0.72179(13) 0.36120(18) 0.0270(9) Uani 1 1 d . . . . .
N13 N 0.28212(13) 0.63449(13) 0.40748(18) 0.0283(9) Uani 1 1 d . . . . .
C14 C 0.28542(18) 0.59303(18) 0.4060(2) 0.0362(13) Uani 1 1 d . . . . .
H14 H 0.311212 0.580722 0.395235 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2518(2) 0.56737(19) 0.4201(3) 0.0450(15) Uani 1 1 d . . . . .
H15 H 0.254471 0.537858 0.418590 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2150(2) 0.5855(2) 0.4360(3) 0.0459(15) Uani 1 1 d . . . . .
H16 H 0.191793 0.568596 0.445922 0.055 Uiso 1 1 calc R U . . .
C17 C 0.21155(18) 0.62827(19) 0.4378(2) 0.0380(13) Uani 1 1 d . . . . .
H17 H 0.186034 0.641150 0.448563 0.046 Uiso 1 1 calc R U . . .
C18 C 0.24606(16) 0.65223(17) 0.4234(2) 0.0288(11) Uani 1 1 d . . . . .
C19 C 0.24620(16) 0.69857(17) 0.4246(2) 0.0280(11) Uani 1 1 d . . . . .
C20 C 0.21212(16) 0.72222(17) 0.4399(2) 0.0306(12) Uani 1 1 d . . . . .
H20 H 0.186556 0.709207 0.450144 0.037 Uiso 1 1 calc R U . . .
C21 C 0.21567(17) 0.76501(19) 0.4400(2) 0.0363(13) Uani 1 1 d . . . . .
H21 H 0.192311 0.781907 0.449538 0.044 Uiso 1 1 calc R U . . .
C22 C 0.25333(18) 0.78318(18) 0.4264(2) 0.0344(12) Uani 1 1 d . . . . .
H22 H 0.256473 0.812663 0.426778 0.041 Uiso 1 1 calc R U . . .
C23 C 0.28607(17) 0.75788(17) 0.4122(2) 0.0292(11) Uani 1 1 d . . . . .
H23 H 0.312148 0.770379 0.403211 0.035 Uiso 1 1 calc R U . . .
N24 N 0.28298(12) 0.71627(13) 0.41041(17) 0.0239(9) Uani 1 1 d . . . . .
O25 O 0.35193(11) 0.67842(10) 0.46748(14) 0.0253(7) Uani 1 1 d . . . . .
C26 C 0.37821(14) 0.64677(15) 0.4763(2) 0.0236(10) Uani 1 1 d . . . . .
C27 C 0.39613(15) 0.63874(15) 0.5294(2) 0.0250(10) Uani 1 1 d . . . . .
C28 C 0.42197(14) 0.60467(15) 0.5370(2) 0.0221(10) Uani 1 1 d . . . . .
H28 H 0.433927 0.599136 0.573354 0.027 Uiso 1 1 calc R U . . .
C29 C 0.43033(15) 0.57856(14) 0.4910(2) 0.0223(10) Uani 1 1 d . . . . .
C30 C 0.41309(15) 0.58614(15) 0.4371(2) 0.0245(10) Uani 1 1 d . . . . .
H30 H 0.419008 0.568085 0.405975 0.029 Uiso 1 1 calc R U . . .
C31 C 0.38749(15) 0.62007(15) 0.4300(2) 0.0242(10) Uani 1 1 d . . . . .
O32 O 0.36966(10) 0.63025(11) 0.37933(14) 0.0266(8) Uani 1 1 d . . . . .
O33 O 0.38739(12) 0.66544(11) 0.57389(15) 0.0301(8) Uani 1 1 d D . . . .
H33 H 0.392(2) 0.6908(6) 0.567(3) 0.045 Uiso 1 1 d D U . . .
C34 C 0.45960(15) 0.54347(15) 0.4965(2) 0.0242(10) Uani 1 1 d . . . . .
O35 O 0.47339(12) 0.52473(12) 0.45477(14) 0.0336(9) Uani 1 1 d . . . . .
O36 O 0.47130(12) 0.53429(11) 0.54922(15) 0.0308(8) Uani 1 1 d D . . . .
H36 H 0.4891(14) 0.5151(14) 0.548(3) 0.046 Uiso 1 1 d D U . . .
O1S O 0.4084(2) 0.5965(2) 0.2844(3) 0.089(2) Uani 1 1 d G U . . .
H1SA H 0.420411 0.617534 0.267567 0.133 Uiso 1 1 d G U . . .
H1SB H 0.391949 0.608021 0.309681 0.133 Uiso 1 1 d G U . . .
C5S C 0.3169(15) 0.5182(17) 0.177(2) 0.111(19) Uani 0.2 1 d D U P A -2
H5SA H 0.305730 0.542640 0.156648 0.167 Uiso 0.2 1 d R U P A -2
H5SB H 0.328760 0.526850 0.213328 0.167 Uiso 0.2 1 d R U P A -2
H5SC H 0.294360 0.498050 0.183268 0.167 Uiso 0.2 1 d R U P A -2
O6S O 0.3504(11) 0.4992(11) 0.1481(14) 0.092(9) Uani 0.2 1 d D U P A -2
H6S H 0.361859 0.481869 0.169931 0.138 Uiso 0.2 1 calc R U P A -2
O4S O 0.2960(8) 0.5288(7) 0.1415(11) 0.085(7) Uani 0.25 1 d . U P B -1
H4SA H 0.319632 0.530044 0.159648 0.127 Uiso 0.25 1 d R U P B -1
H4SB H 0.281612 0.510144 0.159948 0.127 Uiso 0.25 1 d R U P B -1
O2S O 0.3760(5) 0.5399(6) 0.2094(8) 0.081(5) Uani 0.3333 1 d . U P C -1
H2SA H 0.367933 0.523773 0.237124 0.122 Uiso 0.3333 1 d R U P C -1
H2SB H 0.387703 0.561033 0.226384 0.122 Uiso 0.3333 1 d R U P C -1
Cl1 Cl 0.4213(4) 0.7446(4) 0.5329(5) 0.083(2) Uani 0.223(3) 1 d . . P D -4
P1 P 0.42011(10) 0.77587(11) 0.56693(13) 0.0698(12) Uani 0.5 1 d G U P E -1
F1 F 0.37855(15) 0.7520(2) 0.5445(3) 0.093(3) Uani 0.5 1 d G U P E -1
F2 F 0.46170(14) 0.79979(19) 0.5895(2) 0.085(3) Uani 0.5 1 d G U P E -1
F3 F 0.44882(18) 0.73777(16) 0.5434(3) 0.093(3) Uani 0.5 1 d G U P E -1
F4 F 0.42430(18) 0.79929(19) 0.50586(16) 0.081(3) Uani 0.5 1 d G U P E -1
F5 F 0.39139(18) 0.81397(15) 0.5906(3) 0.073(3) Uani 0.5 1 d G U P E -1
F6 F 0.4159(2) 0.75241(18) 0.62820(18) 0.082(3) Uani 0.5 1 d G U P E -1
Cl2 Cl 0.3833(5) 0.8153(4) 0.5625(6) 0.083(2) Uani 0.199(3) 1 d . . P F -3
O3S O 0.2667(3) 0.5487(3) 0.2713(6) 0.083(4) Uani 0.5 1 d . U P . .
H3SA H 0.262513 0.545928 0.234763 0.125 Uiso 0.5 1 d R U P . .
H3SB H 0.242913 0.548348 0.289113 0.125 Uiso 0.5 1 d R U P . .
Cl3 Cl 0.4979(12) 0.7363(8) 0.5596(12) 0.083(2) Uani 0.078(3) 1 d . . P G -5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 2.088(4) . ?
Ga1 N12 2.063(4) . ?
Ga1 N13 2.081(4) . ?
Ga1 N24 2.072(4) . ?
Ga1 O25 1.928(3) . ?
Ga1 O32 1.924(3) . ?
N1 C2 1.344(7) . ?
N1 C6 1.362(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(8) . ?
C6 C7 1.470(8) . ?
C7 C8 1.377(8) . ?
C7 N12 1.352(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(8) . ?
C11 H11 0.9500 . ?
C11 N12 1.342(7) . ?
N13 C14 1.333(7) . ?
N13 C18 1.340(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(8) . ?
C18 C19 1.485(8) . ?
C19 C20 1.377(7) . ?
C19 N24 1.349(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(7) . ?
C23 H23 0.9500 . ?
C23 N24 1.337(7) . ?
O25 C26 1.334(6) . ?
C26 C27 1.394(7) . ?
C26 C31 1.413(7) . ?
C27 C28 1.381(7) . ?
C27 O33 1.376(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(7) . ?
C29 C30 1.398(7) . ?
C29 C34 1.470(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(7) . ?
C31 O32 1.356(6) . ?
O33 H33 0.838(10) . ?
C34 O35 1.230(6) . ?
C34 O36 1.322(6) . ?
O36 H36 0.840(10) . ?
O1S H1SA 0.8705 . ?
O1S H1SB 0.8756 . ?
C5S H5SA 0.9802 . ?
C5S H5SB 0.9798 . ?
C5S H5SC 0.9801 . ?
C5S O6S 1.401(10) . ?
O6S H6S 0.8400 . ?
O4S H4SA 0.8692 . ?
O4S H4SB 0.8700 . ?
O2S H2SA 0.8690 . ?
O2S H2SB 0.8699 . ?
P1 F1 1.6233 . ?
P1 F2 1.6253 . ?
P1 F3 1.6247 . ?
P1 F4 1.6206 . ?
P1 F5 1.6258 . ?
P1 F6 1.6252 . ?
O3S H3SA 0.8702 . ?
O3S H3SB 0.8697 . ?

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
N12 Ga1 N1 78.13(18) . . ?
N12 Ga1 N13 167.46(16) . . ?
N12 Ga1 N24 94.17(16) . . ?
N13 Ga1 N1 92.70(17) . . ?
N24 Ga1 N1 96.77(16) . . ?
N24 Ga1 N13 78.28(17) . . ?
O25 Ga1 N1 169.04(16) . . ?
O25 Ga1 N12 93.56(16) . . ?
O25 Ga1 N13 96.53(16) . . ?
O25 Ga1 N24 90.90(15) . . ?
O32 Ga1 N1 87.28(15) . . ?
O32 Ga1 N12 95.97(16) . . ?
O32 Ga1 N13 92.08(16) . . ?
O32 Ga1 N24 169.67(16) . . ?
O32 Ga1 O25 86.50(14) . . ?
C2 N1 Ga1 126.1(4) . . ?
C2 N1 C6 118.7(5) . . ?
C6 N1 Ga1 114.7(4) . . ?
N1 C2 H2 119.0 . . ?
N1 C2 C3 122.0(6) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 121.1(6) . . ?
N1 C6 C7 114.9(5) . . ?
C5 C6 C7 124.0(5) . . ?
C8 C7 C6 123.9(5) . . ?
N12 C7 C6 115.1(5) . . ?
N12 C7 C8 121.0(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.0(6) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 118.9 . . ?
N12 C11 C10 122.1(5) . . ?
N12 C11 H11 118.9 . . ?
C7 N12 Ga1 115.8(4) . . ?
C11 N12 Ga1 124.5(3) . . ?
C11 N12 C7 119.3(5) . . ?
C14 N13 Ga1 124.3(4) . . ?
C14 N13 C18 119.9(5) . . ?
C18 N13 Ga1 115.7(3) . . ?
N13 C14 H14 119.3 . . ?
N13 C14 C15 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(6) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(5) . . ?
C18 C17 H17 120.7 . . ?
N13 C18 C17 121.3(5) . . ?
N13 C18 C19 115.2(5) . . ?
C17 C18 C19 123.5(5) . . ?
C20 C19 C18 123.6(5) . . ?
N24 C19 C18 114.7(4) . . ?
N24 C19 C20 121.7(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 118.6 . . ?
N24 C23 C22 122.8(5) . . ?
N24 C23 H23 118.6 . . ?
C19 N24 Ga1 116.0(3) . . ?
C23 N24 Ga1 125.6(3) . . ?
C23 N24 C19 118.4(4) . . ?
C26 O25 Ga1 109.1(3) . . ?
O25 C26 C27 122.6(4) . . ?
O25 C26 C31 118.3(4) . . ?
C27 C26 C31 119.1(4) . . ?
C28 C27 C26 120.5(5) . . ?
O33 C27 C26 118.5(4) . . ?
O33 C27 C28 121.1(4) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 C34 121.0(4) . . ?
C30 C29 C34 117.7(4) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(5) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C26 120.8(4) . . ?
O32 C31 C26 115.9(4) . . ?
O32 C31 C30 123.3(4) . . ?
C31 O32 Ga1 109.6(3) . . ?
C27 O33 H33 115(5) . . ?
O35 C34 C29 122.2(4) . . ?
O35 C34 O36 122.1(4) . . ?
O36 C34 C29 115.7(4) . . ?
C34 O36 H36 108(5) . . ?
H1SA O1S H1SB 104.1 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O6S C5S H5SA 113.4 . . ?
O6S C5S H5SB 104.1 . . ?
O6S C5S H5SC 110.7 . . ?
C5S O6S H6S 109.5 . . ?
H4SA O4S H4SB 104.5 . . ?
H2SA O2S H2SB 104.5 . . ?
F1 P1 F2 179.9 . . ?
F1 P1 F3 90.0 . . ?
F1 P1 F5 90.0 . . ?
F1 P1 F6 89.9 . . ?
F2 P1 F5 90.0 . . ?
F3 P1 F2 90.0 . . ?
F3 P1 F5 179.9 . . ?
F3 P1 F6 89.9 . . ?
F4 P1 F1 90.1 . . ?
F4 P1 F2 90.0 . . ?
F4 P1 F3 90.1 . . ?
F4 P1 F5 90.0 . . ?
F4 P1 F6 180.0 . . ?
F6 P1 F2 90.0 . . ?
F6 P1 F5 90.0 . . ?
H3SA O3S H3SB 109.5 . . ?

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 H10 F4 0.95 2.59 3.217(8) 124 . yes
C11 H11 F4 0.95 2.65 3.256(8) 122 . yes
O33 H33 Cl1 0.838(10) 2.13(3) 2.921(13) 158(6) . yes
O33 H33 F1 0.838(10) 2.07(3) 2.870(8) 159(6) . yes
O33 H33 F3 0.838(10) 2.44(4) 3.123(8) 140(6) . yes
O36 H36 O35 0.840(10) 1.753(12) 2.593(5) 179(7) 17_666 yes
O1S H1SA F4 0.87 2.13 2.99(3) 168 28_656 yes
O1S H1SA Cl2 0.87 2.00 2.693(17) 136 28_656 yes
O1S H1SB O32 0.88 1.92 2.767(6) 163 . yes
O2S H2SB O1S 0.87 1.89 2.729(18) 161 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C2 C3 -170.9(5) . . . . ?
Ga1 N1 C6 C5 171.7(4) . . . . ?
Ga1 N1 C6 C7 -7.7(5) . . . . ?
Ga1 N13 C14 C15 177.5(4) . . . . ?
Ga1 N13 C18 C17 -177.9(4) . . . . ?
Ga1 N13 C18 C19 1.9(5) . . . . ?
Ga1 O25 C26 C27 -175.1(4) . . . . ?
Ga1 O25 C26 C31 3.7(5) . . . . ?
N1 C2 C3 C4 0.2(10) . . . . ?
N1 C6 C7 C8 179.1(5) . . . . ?
N1 C6 C7 N12 -1.1(6) . . . . ?
C2 N1 C6 C5 -1.0(7) . . . . ?
C2 N1 C6 C7 179.7(5) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C3 C4 C5 C6 1.0(10) . . . . ?
C4 C5 C6 N1 0.1(9) . . . . ?
C4 C5 C6 C7 179.3(5) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C5 C6 C7 N12 179.6(5) . . . . ?
C6 N1 C2 C3 0.8(8) . . . . ?
C6 C7 C8 C9 177.4(5) . . . . ?
C6 C7 N12 Ga1 9.6(5) . . . . ?
C6 C7 N12 C11 -177.6(4) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C8 C7 N12 Ga1 -170.7(4) . . . . ?
C8 C7 N12 C11 2.2(7) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 N12 -1.3(8) . . . . ?
C10 C11 N12 Ga1 171.9(4) . . . . ?
C10 C11 N12 C7 -0.3(7) . . . . ?
N12 C7 C8 C9 -2.4(8) . . . . ?
N13 C14 C15 C16 -0.5(9) . . . . ?
N13 C18 C19 C20 -179.9(5) . . . . ?
N13 C18 C19 N24 -1.2(6) . . . . ?
C14 N13 C18 C17 -1.0(8) . . . . ?
C14 N13 C18 C19 178.8(4) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C15 C16 C17 C18 -0.4(9) . . . . ?
C16 C17 C18 N13 0.7(8) . . . . ?
C16 C17 C18 C19 -179.0(5) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C17 C18 C19 N24 178.6(5) . . . . ?
C18 N13 C14 C15 0.9(8) . . . . ?
C18 C19 C20 C21 179.4(5) . . . . ?
C18 C19 N24 Ga1 -0.1(5) . . . . ?
C18 C19 N24 C23 -177.9(4) . . . . ?
C19 C20 C21 C22 -1.6(8) . . . . ?
C20 C19 N24 Ga1 178.7(4) . . . . ?
C20 C19 N24 C23 0.9(7) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C21 C22 C23 N24 0.8(8) . . . . ?
C22 C23 N24 Ga1 -179.2(4) . . . . ?
C22 C23 N24 C19 -1.6(7) . . . . ?
N24 C19 C20 C21 0.7(7) . . . . ?
O25 C26 C27 C28 177.6(4) . . . . ?
O25 C26 C27 O33 -2.3(7) . . . . ?
O25 C26 C31 C30 -177.6(4) . . . . ?
O25 C26 C31 O32 2.4(7) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C26 C31 O32 Ga1 -7.2(5) . . . . ?
C27 C26 C31 C30 1.3(7) . . . . ?
C27 C26 C31 O32 -178.7(4) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C27 C28 C29 C34 176.3(4) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
C28 C29 C34 O35 -166.4(5) . . . . ?
C28 C29 C34 O36 11.3(7) . . . . ?
C29 C30 C31 C26 -0.7(7) . . . . ?
C29 C30 C31 O32 179.3(4) . . . . ?
C30 C29 C34 O35 10.0(7) . . . . ?
C30 C29 C34 O36 -172.3(4) . . . . ?
C30 C31 O32 Ga1 172.8(4) . . . . ?
C31 C26 C27 C28 -1.3(7) . . . . ?
C31 C26 C27 O33 178.9(4) . . . . ?
O33 C27 C28 C29 -179.5(4) . . . . ?
C34 C29 C30 C31 -176.4(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id LMOF74PF6
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_3                   
;
PROBLEM: D-H Bond Without Acceptor  O3S      --H3SB     .     Please Check 
RESPONSE: Half occupied water molecule. Hydrogen bonding network
manually arranged to optimise contacts. This donor has no 
viable acceptor.
;
