#------------------------------------------------------------------------------
#$Date: 2023-08-09 01:56:33 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713683.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713683
loop_
_publ_author_name
'More O'Ferrall, Lewis'
'Piatek, Magdalena'
'Twamley, Brendan'
'Kavanagh, Kevin'
'O'Connor, Christine'
'Griffith, Darren Martin'
_publ_section_title
;
 Synthesis, characterisation and antibacterial activity of novel Ga(III)
 polypyridyl catecholate complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01761C
_journal_year                    2023
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-04-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.720(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.412(2)
_cell_length_b                   9.5067(8)
_cell_length_c                   23.7787(19)
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.156
_cell_measurement_theta_min      2.473
_cell_volume                     5506.9(8)
_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)'
_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_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_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
_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_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.716
_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
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.108
_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_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0517
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3653
_reflns_number_total             5725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01761c2.cif
_cod_data_source_block           1
_cod_database_code               7713683
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.696
_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)
;
_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'
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'
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 . . . . .
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'
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_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_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) . . . . ?
