#------------------------------------------------------------------------------
#$Date: 2023-10-13 02:07:23 +0300 (Fri, 13 Oct 2023) $
#$Revision: 286945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714200.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_7714200
loop_
_publ_author_name
'Duffin, Rebekah N.'
'Andrews, Philip Craig'
_publ_section_title
;
 Structure-activity effects in the anti-leishmanial activity of di-alkyl
 gallium quinolin-8-olates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02542J
_journal_year                    2023
_chemical_formula_moiety         'C17 H24 Ga N O'
_chemical_formula_sum            'C17 H24 Ga N O'
_chemical_formula_weight         328.09
_chemical_name_systematic        'Di-n-butylgallium 8-hydroxyquinolinolate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                115.941(5)
_cell_angle_beta                 112.503(5)
_cell_angle_gamma                92.111(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7308(5)
_cell_length_b                   9.8510(5)
_cell_length_c                   10.3262(5)
_cell_measurement_reflns_used    14261
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      31.9510
_cell_measurement_theta_min      3.6840
_cell_volume                     797.10(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.710
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²+0.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2847
_reflns_number_total             3123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02542j2.cif
_cod_data_source_block           ov_rd-ganb8q-a_auto
_cod_original_cell_volume        797.10(8)
_cod_database_code               7714200
_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   0.860
_shelx_estimated_absorpt_t_min   0.714
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15A-C14A \\sim C15-C14
 with sigma of 0.01
 Ga1-C14A \\sim Ga1-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C15)=Sof(H15C)=Sof(H15D)=Sof(C17)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C14)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=
 Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14A(H14A,H14B), C15A(H15A,
 H15B), C16A(H16A,H16B), C16(H16C,H16D), C15(H15C,H15D), C14(H14C,H14D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C1(H1), C6(H6), C5(H5), C3(H3), C2(H2)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17A(H17A,H17B,H17C), C17(H17D,H17E,H17F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.44975(2) 0.13909(3) 0.13289(3) 0.02161(9) Uani 1 1 d D . . . .
O1 O 0.56224(16) 0.11349(16) 0.00563(17) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.53563(19) 0.38380(19) 0.1983(2) 0.0226(4) Uani 1 1 d . . . . .
C8 C 0.6356(2) 0.2395(2) 0.0189(2) 0.0201(4) Uani 1 1 d . . . . .
C9 C 0.6216(2) 0.3871(2) 0.1220(2) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.2283(2) 0.1170(3) 0.0157(3) 0.0262(4) Uani 1 1 d . . . . .
H10A H 0.211500 0.129433 -0.078899 0.031 Uiso 1 1 calc R U . . .
H10B H 0.173465 0.009460 -0.025057 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7221(2) 0.2362(3) -0.0608(2) 0.0240(4) Uani 1 1 d . . . . .
H7 H 0.732217 0.139294 -0.131085 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6928(2) 0.5263(2) 0.1406(2) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.5163(3) 0.5171(3) 0.2925(3) 0.0281(5) Uani 1 1 d . . . . .
H1 H 0.457437 0.515524 0.347197 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7957(3) 0.3759(3) -0.0385(3) 0.0296(5) Uani 1 1 d . . . . .
H6 H 0.856511 0.371228 -0.092920 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7824(3) 0.5178(3) 0.0588(3) 0.0292(5) Uani 1 1 d . . . . .
H5 H 0.833213 0.610083 0.071345 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1547(3) 0.2295(3) 0.1097(3) 0.0303(5) Uani 1 1 d . . . . .
H11A H 0.205485 0.337259 0.146410 0.036 Uiso 1 1 calc R U . . .
H11B H 0.045390 0.209370 0.036371 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6664(3) 0.6653(3) 0.2404(3) 0.0290(5) Uani 1 1 d . . . . .
H3 H 0.709673 0.762035 0.255205 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5790(3) 0.6607(3) 0.3152(3) 0.0315(5) Uani 1 1 d . . . . .
H2 H 0.560654 0.753810 0.382166 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1639(3) 0.2181(3) 0.2543(3) 0.0394(6) Uani 1 1 d . . . . .
H12A H 0.272904 0.236381 0.327109 0.047 Uiso 1 1 calc R U . . .
H12B H 0.110771 0.111249 0.217804 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0928(3) 0.3336(4) 0.3468(3) 0.0509(7) Uani 1 1 d . . . . .
H13A H -0.015111 0.316538 0.275279 0.076 Uiso 1 1 calc R U . . .
H13B H 0.148203 0.439871 0.388052 0.076 Uiso 1 1 calc R U . . .
H13C H 0.099245 0.319131 0.436814 0.076 Uiso 1 1 calc R U . . .
C14A C 0.5813(5) 0.1624(6) 0.3470(4) 0.0249(9) Uani 0.874(7) 1 d D . P A 1
H14A H 0.568576 0.254126 0.430192 0.030 Uiso 0.874(7) 1 calc R U P A 1
H14B H 0.545198 0.069499 0.350707 0.030 Uiso 0.874(7) 1 calc R U P A 1
C15A C 0.7510(4) 0.1820(5) 0.3879(4) 0.0313(8) Uani 0.874(7) 1 d D . P A 1
H15A H 0.783133 0.266113 0.369843 0.038 Uiso 0.874(7) 1 calc R U P A 1
H15B H 0.764469 0.084585 0.312256 0.038 Uiso 0.874(7) 1 calc R U P A 1
C16A C 0.8581(3) 0.2201(4) 0.5589(3) 0.0368(9) Uani 0.874(7) 1 d . . P A 1
H16A H 0.965428 0.246131 0.577060 0.044 Uiso 0.874(7) 1 calc R U P A 1
H16B H 0.840303 0.313704 0.634973 0.044 Uiso 0.874(7) 1 calc R U P A 1
C17A C 0.8392(5) 0.0908(4) 0.5966(4) 0.0448(10) Uani 0.874(7) 1 d . . P A 1
H17A H 0.735026 0.067961 0.585212 0.067 Uiso 0.874(7) 1 calc R U P A 1
H17B H 0.913784 0.123218 0.707087 0.067 Uiso 0.874(7) 1 calc R U P A 1
H17C H 0.856485 -0.002787 0.522048 0.067 Uiso 0.874(7) 1 calc R U P A 1
C16 C 0.770(2) 0.140(2) 0.551(2) 0.024(5) Uani 0.126(7) 1 d . U P A 2
H16C H 0.781478 0.247990 0.630390 0.029 Uiso 0.126(7) 1 calc R U P A 2
H16D H 0.697871 0.069868 0.555323 0.029 Uiso 0.126(7) 1 calc R U P A 2
C15 C 0.702(2) 0.123(2) 0.383(2) 0.023(5) Uani 0.126(7) 1 d D . P A 2
H15C H 0.767690 0.198374 0.378585 0.028 Uiso 0.126(7) 1 calc R U P A 2
H15D H 0.693926 0.016467 0.301995 0.028 Uiso 0.126(7) 1 calc R U P A 2
C17 C 0.925(4) 0.100(4) 0.594(3) 0.057(8) Uani 0.126(7) 1 d . . P A 2
H17D H 1.002986 0.184881 0.619718 0.086 Uiso 0.126(7) 1 calc R U P A 2
H17E H 0.919321 0.003685 0.503061 0.086 Uiso 0.126(7) 1 calc R U P A 2
H17F H 0.951982 0.084302 0.687746 0.086 Uiso 0.126(7) 1 calc R U P A 2
C14 C 0.544(2) 0.154(5) 0.347(2) 0.018(7) Uani 0.126(7) 1 d D U P A 2
H14C H 0.552606 0.259507 0.430329 0.021 Uiso 0.126(7) 1 calc R U P A 2
H14D H 0.478554 0.077432 0.350354 0.021 Uiso 0.126(7) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga1 O1 70.86(6) . 2_655 ?
O1 Ga1 N1 77.70(6) . . ?
O1 Ga1 C10 113.86(7) . . ?
O1 Ga1 C14A 112.18(14) . . ?
O1 Ga1 C14 122.5(6) . . ?
N1 Ga1 O1 148.55(6) . 2_655 ?
C10 Ga1 O1 94.70(7) . 2_655 ?
C10 Ga1 N1 98.65(8) . . ?
C10 Ga1 C14A 133.66(15) . . ?
C10 Ga1 C14 123.1(6) . . ?
C14A Ga1 O1 95.37(16) . 2_655 ?
C14A Ga1 N1 95.73(17) . . ?
C14 Ga1 O1 95.9(11) . 2_655 ?
C14 Ga1 N1 100.3(11) . . ?
Ga1 O1 Ga1 109.14(6) . 2_655 ?
C8 O1 Ga1 131.50(12) . 2_655 ?
C8 O1 Ga1 119.27(12) . . ?
C9 N1 Ga1 109.83(13) . . ?
C1 N1 Ga1 131.89(15) . . ?
C1 N1 C9 118.28(18) . . ?
O1 C8 C9 117.27(17) . . ?
O1 C8 C7 124.45(18) . . ?
C7 C8 C9 118.27(18) . . ?
N1 C9 C8 115.86(17) . . ?
N1 C9 C4 123.04(18) . . ?
C4 C9 C8 121.10(18) . . ?
Ga1 C10 H10A 108.1 . . ?
Ga1 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 Ga1 116.78(15) . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C9 C4 C3 116.45(19) . . ?
C5 C4 C9 118.76(19) . . ?
C5 C4 C3 124.8(2) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.6 . . ?
C7 C6 H6 118.9 . . ?
C5 C6 C7 122.2(2) . . ?
C5 C6 H6 118.9 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.47(19) . . ?
C6 C5 H5 120.3 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.30(19) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C11 C12 C13 112.9(2) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Ga1 C14A H14A 108.7 . . ?
Ga1 C14A H14B 108.7 . . ?
H14A C14A H14B 107.6 . . ?
C15A C14A Ga1 114.1(2) . . ?
C15A C14A H14A 108.7 . . ?
C15A C14A H14B 108.7 . . ?
C14A C15A H15A 108.4 . . ?
C14A C15A H15B 108.4 . . ?
C14A C15A C16A 115.7(3) . . ?
H15A C15A H15B 107.4 . . ?
C16A C15A H15A 108.4 . . ?
C16A C15A H15B 108.4 . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A C15A 114.6(3) . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
H16C C16 H16D 107.9 . . ?
C15 C16 H16C 109.3 . . ?
C15 C16 H16D 109.3 . . ?
C17 C16 H16C 109.3 . . ?
C17 C16 H16D 109.3 . . ?
C17 C16 C15 111.8(17) . . ?
C16 C15 H15C 110.2 . . ?
C16 C15 H15D 110.2 . . ?
H15C C15 H15D 108.5 . . ?
C14 C15 C16 107.4(15) . . ?
C14 C15 H15C 110.2 . . ?
C14 C15 H15D 110.2 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
Ga1 C14 H14C 109.7 . . ?
Ga1 C14 H14D 109.7 . . ?
C15 C14 Ga1 109.9(12) . . ?
C15 C14 H14C 109.7 . . ?
C15 C14 H14D 109.7 . . ?
H14C C14 H14D 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 1.9545(13) . ?
Ga1 O1 2.2334(14) 2_655 ?
Ga1 N1 2.2273(17) . ?
Ga1 C10 1.973(2) . ?
Ga1 C14A 1.987(3) . ?
Ga1 C14 1.979(9) . ?
O1 C8 1.334(2) . ?
N1 C9 1.359(3) . ?
N1 C1 1.322(3) . ?
C8 C9 1.427(3) . ?
C8 C7 1.377(3) . ?
C9 C4 1.412(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.408(3) . ?
C4 C5 1.410(3) . ?
C4 C3 1.413(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.365(3) . ?
C5 H5 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.362(3) . ?
C2 H2 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.517(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.522(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.525(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.510(5) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C15 1.53(3) . ?
C16 C17 1.52(4) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C14 1.510(11) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O1 C8 C9 -2.6(2) . . . . ?
Ga1 O1 C8 C9 -178.69(12) 2_655 . . . ?
Ga1 O1 C8 C7 177.98(15) . . . . ?
Ga1 O1 C8 C7 1.9(3) 2_655 . . . ?
Ga1 N1 C9 C8 1.0(2) . . . . ?
Ga1 N1 C9 C4 -179.52(15) . . . . ?
Ga1 N1 C1 C2 -178.64(16) . . . . ?
Ga1 C10 C11 C12 -60.9(2) . . . . ?
Ga1 C14A C15A C16A 172.8(3) . . . . ?
O1 C8 C9 N1 0.8(3) . . . . ?
O1 C8 C9 C4 -178.66(17) . . . . ?
O1 C8 C7 C6 -179.84(19) . . . . ?
N1 C9 C4 C5 178.70(19) . . . . ?
N1 C9 C4 C3 -2.0(3) . . . . ?
N1 C1 C2 C3 -1.4(3) . . . . ?
C8 C9 C4 C5 -1.9(3) . . . . ?
C8 C9 C4 C3 177.47(18) . . . . ?
C8 C7 C6 C5 -1.2(3) . . . . ?
C9 N1 C1 C2 0.8(3) . . . . ?
C9 C8 C7 C6 0.7(3) . . . . ?
C9 C4 C5 C6 1.4(3) . . . . ?
C9 C4 C3 C2 1.4(3) . . . . ?
C10 C11 C12 C13 178.8(2) . . . . ?
C7 C8 C9 N1 -179.72(18) . . . . ?
C7 C8 C9 C4 0.8(3) . . . . ?
C7 C6 C5 C4 0.2(3) . . . . ?
C4 C3 C2 C1 0.2(3) . . . . ?
C1 N1 C9 C8 -178.58(18) . . . . ?
C1 N1 C9 C4 0.9(3) . . . . ?
C5 C4 C3 C2 -179.4(2) . . . . ?
C3 C4 C5 C6 -177.9(2) . . . . ?
C14A C15A C16A C17A 67.0(5) . . . . ?
C16 C15 C14 Ga1 178.8(17) . . . . ?
C17 C16 C15 C14 176(2) . . . . ?
