#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:23:16 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303751 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719654.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_7719654
loop_
_publ_author_name
'Burke, Kirralee J.'
'Duffin, Rebekah N.'
'Andrews, Philip C.'
_publ_section_title
;
 Homoleptic gallium(III) and indium(III) tris(flavonolate)
 complexes: influence of the metal ion on antibacterial activity and
 mammalian cell viability.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16201
_journal_page_last               16218
_journal_paper_doi               10.1039/d5dt02012c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C54 H45 Ga O18, 3(C H2 Cl2), 0.5[C6H14]'
_chemical_formula_sum            'C60 H59 Cl6 Ga O18'
_chemical_formula_weight         1350.54
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-03 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.8812(2)
_cell_length_b                   15.8812(2)
_cell_length_c                   39.7275(5)
_cell_measurement_reflns_used    12977
_cell_measurement_temperature    127.99(10)
_cell_measurement_theta_max      78.3040
_cell_measurement_theta_min      3.8920
_cell_volume                     8677.38(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      127.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  83.00   0.50    1.50    --   50.44-107.00   3.00  126
  2  ω   -161.00 -71.00   0.50    3.00    --  -90.00 -76.00 102.00  180
  3  ω   -109.00 -18.00   0.50    3.00    --  -90.00  76.00-130.00  182
  4  ω     41.00  90.00   0.50    3.00    --  111.50 -54.00-125.00   98
  5  ω    -99.00 -44.00   0.50    1.50    --  -50.44   0.00  90.00  110
  6  ω      2.00  57.00   0.50    1.50    --   50.44   0.00-120.00  110
  7  ω     40.00  66.00   0.50    3.00    --  111.50 -30.00 -30.00   52
  8  ω     41.00 106.00   0.50    3.00    --  111.50 -94.00-150.00  130
  9  ω     41.00  76.00   0.50    3.00    --  111.50 -45.00-120.00   70
 10  ω     41.00  76.00   0.50    3.00    --  111.50 -45.00 120.00   70
 11  ω     63.00 118.00   0.50    3.00    --  111.50   0.00 -30.00  110
 12  ω     41.00  76.00   0.50    3.00    --  111.50 -45.00  90.00   70
 13  ω     41.00  76.00   0.50    3.00    --  111.50 -45.00 -90.00   70
 14  ω     41.00 106.00   0.50    3.00    --  111.50 -94.00 120.00  130
 15  ω    108.00 178.00   0.50    3.00    --  111.50  30.00  90.00  140
 16  ω    108.00 178.00   0.50    3.00    --  111.50  30.00  90.00  140
 17  ω     40.00  66.00   0.50    3.00    --  111.50 -30.00   0.00   52
 18  ω   -122.00 -97.00   0.50    1.50    --  -50.44 -77.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0023665000
_diffrn_orient_matrix_UB_12      0.0884215000
_diffrn_orient_matrix_UB_13      0.0148703000
_diffrn_orient_matrix_UB_21      0.0914457000
_diffrn_orient_matrix_UB_22      0.0686322000
_diffrn_orient_matrix_UB_23      -0.0204201000
_diffrn_orient_matrix_UB_31      -0.0645685000
_diffrn_orient_matrix_UB_32      -0.0029748000
_diffrn_orient_matrix_UB_33      -0.0294330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            20739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.169
_diffrn_reflns_theta_min         3.909
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.551
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0523
_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)+(0.0955P)²+21.8481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3777
_reflns_number_total             4128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02012c2.cif
_cod_data_source_block           kb_g6-dcmhex_auto
_cod_depositor_comments
'Adding full bibliography for 7719654--7719657.cif.'
_cod_original_cell_volume        8677.4(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7719654
_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   0.802
_shelx_estimated_absorpt_t_min   0.579
_diffrn_oxdiff_ac3_digest_hkl    01229e5c612e66c846695950183f819de0ea8a
_diffrn_oxdiff_digest_hkl
;
0195876f3bbfa04f2874edc6dc6c5033b4d1f9
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cl4(0.75) Cl2(0.5) Cl23(0.5) Cl1(0.25)
 Fixed U13: Ga1(0)
 Fixed U23: Ga1(0)
 Fixed Uiso: H11(0.044) H16A(0.066) H16B(0.066) H4(0.052) H15(0.049) H7(0.062)
 H6(0.071) H5(0.064) H18A(0.1) H18B(0.1) H18C(0.1) H17A(0.086) H17B(0.086)
 H17C(0.086) H20(0.103) H20A(0.103)
 Fixed X: Ga1(0.333333) H11(0.186843) H4(0.434593) H15(0.191182) H7(0.327181)
 H6(0.420542) H5(0.475641) H18A(0.122738) H18B(0.118709) H18C(0.211426) H17A(-
 0.071947) H17B(-0.083698) H17C(-0.080957)
 Fixed Y: Ga1(0.666667) H11(0.248566) H4(0.481835) H15(0.50652) H7(0.217685)
 H6(0.230403) H5(0.362904) H18A(0.621802) H18B(0.582848) H18C(0.611397)
 H17A(0.313886) H17B(0.264398) H17C(0.209155)
 Fixed Z: H11(0.404505) H4(0.263179) H15(0.400245) H7(0.337541) H6(0.290408)
 H5(0.253973) H18A(0.458976) H18B(0.421523) H18C(0.444798) H17A(0.472402)
 H17B(0.508487) H17C(0.475177)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 132 electrons were 
found in a volume of 411Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.167[C6H14] per formula unit 
which account for 130 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.890
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.333333 0.666667 0.32468(2) 0.03103(17) Uani 1 3 d S T P . .
O2 O 0.35632(12) 0.57193(12) 0.29731(4) 0.0351(4) Uani 1 1 d . . . . .
O1 O 0.25553(12) 0.55232(12) 0.35171(4) 0.0360(4) Uani 1 1 d . . . . .
O3 O 0.27431(13) 0.33510(12) 0.35684(4) 0.0389(4) Uani 1 1 d . . . . .
O7 O 0.09095(14) 0.18907(13) 0.46239(5) 0.0432(4) Uani 1 1 d . . . . .
O5 O 0.04813(16) 0.31801(15) 0.48877(5) 0.0512(5) Uani 1 1 d . . . . .
O6 O 0.09558(18) 0.48574(15) 0.45697(5) 0.0550(5) Uani 1 1 d . . . . .
C11 C 0.17019(17) 0.29330(18) 0.41392(6) 0.0369(5) Uani 1 1 d . . . . .
H11 H 0.186843 0.248566 0.404505 0.044 Uiso 1 1 calc R U . . .
C9 C 0.25017(17) 0.40380(17) 0.36573(6) 0.0353(5) Uani 1 1 d . . . . .
C10 C 0.19690(17) 0.38097(17) 0.39752(6) 0.0361(5) Uani 1 1 d . . . . .
C19 C 0.27673(16) 0.48389(17) 0.34528(6) 0.0338(5) Uani 1 1 d . . . . .
C12 C 0.11915(18) 0.27188(18) 0.44404(6) 0.0381(5) Uani 1 1 d . . . . .
C2 C 0.33170(16) 0.49612(17) 0.31503(6) 0.0335(5) Uani 1 1 d . . . . .
C8 C 0.32650(18) 0.34480(18) 0.32875(6) 0.0381(5) Uani 1 1 d . . . . .
C16 C 0.1304(2) 0.1303(2) 0.45273(7) 0.0441(6) Uani 1 1 d . . . . .
H16A H 0.102(3) 0.097(3) 0.4315(11) 0.066 Uiso 1 1 d . U . . .
H16B H 0.114(3) 0.084(3) 0.4672(11) 0.066 Uiso 1 1 d . U . . .
C3 C 0.35713(17) 0.42390(18) 0.30687(6) 0.0365(5) Uani 1 1 d . . . . .
C4 C 0.4132(2) 0.4290(2) 0.27846(7) 0.0434(6) Uani 1 1 d . . . . .
H4 H 0.434593 0.481835 0.263179 0.052 Uiso 1 1 calc R U . . .
C15 C 0.17298(19) 0.44693(19) 0.41141(7) 0.0405(5) Uani 1 1 d . . . . .
H15 H 0.191182 0.506520 0.400245 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0950(2) 0.3376(2) 0.45808(6) 0.0417(5) Uani 1 1 d . . . . .
C7 C 0.3492(2) 0.2716(2) 0.32273(7) 0.0515(7) Uani 1 1 d . . . . .
H7 H 0.327181 0.217685 0.337541 0.062 Uiso 1 1 calc R U . . .
C14 C 0.1224(2) 0.4251(2) 0.44168(7) 0.0433(6) Uani 1 1 d . . . . .
C6 C 0.4044(3) 0.2795(2) 0.29478(8) 0.0588(8) Uani 1 1 d . . . . .
H6 H 0.420542 0.230403 0.290408 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4369(2) 0.3583(2) 0.27287(8) 0.0531(7) Uani 1 1 d . . . . .
H5 H 0.475641 0.362904 0.253973 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1406(3) 0.5831(2) 0.44460(10) 0.0669(10) Uani 1 1 d . . . . .
H18A H 0.122738 0.621802 0.458976 0.100 Uiso 1 1 calc R U . . .
H18B H 0.118709 0.582848 0.421523 0.100 Uiso 1 1 calc R U . . .
H18C H 0.211426 0.611397 0.444798 0.100 Uiso 1 1 calc R U . . .
C17 C -0.0552(2) 0.2728(2) 0.48599(9) 0.0576(8) Uani 1 1 d . . . . .
H17A H -0.071947 0.313886 0.472402 0.086 Uiso 1 1 calc R U . . .
H17B H -0.083698 0.264398 0.508487 0.086 Uiso 1 1 calc R U . . .
H17C H -0.080957 0.209155 0.475177 0.086 Uiso 1 1 calc R U . . .
C20 C 0.7088(4) 0.5532(4) 0.20760(12) 0.0861(12) Uani 1 1 d D . . . .
H20 H 0.688(4) 0.583(4) 0.1842(14) 0.103 Uiso 1 1 d . U . A 1
H20A H 0.792(4) 0.594(4) 0.2042(14) 0.103 Uiso 1 1 d . U . B 2
Cl4 Cl 0.62593(16) 0.43180(13) 0.19428(6) 0.1077(6) Uani 0.75 1 d D . P C 1
Cl2 Cl 0.6605(5) 0.5712(6) 0.24071(19) 0.157(3) Uani 0.5 1 d . . P C 1
Cl23 Cl 0.66362(19) 0.5859(2) 0.24314(8) 0.0536(5) Uani 0.5 1 d D . P C 2
Cl1 Cl 0.7080(10) 0.4469(8) 0.2069(4) 0.220(6) Uani 0.25 1 d D . P C 2
H16C H 0.202(3) 0.167(2) 0.4514(8) 0.048(8) Uiso 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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
O2 Ga1 O2 94.05(6) 2_665 . ?
O2 Ga1 O2 94.05(6) 3_565 2_665 ?
O2 Ga1 O2 94.05(6) 3_565 . ?
O1 Ga1 O2 82.46(7) . . ?
O1 Ga1 O2 173.47(7) 3_565 . ?
O1 Ga1 O2 82.45(7) 3_565 3_565 ?
O1 Ga1 O2 91.71(7) . 3_565 ?
O1 Ga1 O2 91.71(7) 3_565 2_665 ?
O1 Ga1 O2 82.45(7) 2_665 2_665 ?
O1 Ga1 O2 91.71(7) 2_665 . ?
O1 Ga1 O2 173.47(7) 2_665 3_565 ?
O1 Ga1 O2 173.47(7) . 2_665 ?
O1 Ga1 O1 92.10(7) 2_665 . ?
O1 Ga1 O1 92.11(7) 3_565 2_665 ?
O1 Ga1 O1 92.11(7) 3_565 . ?
C2 O2 Ga1 108.66(14) . . ?
C19 O1 Ga1 111.19(14) . . ?
C8 O3 C9 121.43(19) . . ?
C12 O7 C16 116.8(2) . . ?
C13 O5 C17 113.5(2) . . ?
C14 O6 C18 116.3(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.7(2) . . ?
O3 C9 C10 112.5(2) . . ?
O3 C9 C19 120.1(2) . . ?
C19 C9 C10 127.4(2) . . ?
C11 C10 C9 120.0(2) . . ?
C15 C10 C11 120.2(2) . . ?
C15 C10 C9 119.8(2) . . ?
O1 C19 C9 124.0(2) . . ?
O1 C19 C2 116.1(2) . . ?
C9 C19 C2 119.9(2) . . ?
O7 C12 C11 124.4(2) . . ?
O7 C12 C13 115.2(2) . . ?
C11 C12 C13 120.4(2) . . ?
O2 C2 C19 117.8(2) . . ?
O2 C2 C3 123.7(2) . . ?
C3 C2 C19 118.4(2) . . ?
O3 C8 C3 122.2(2) . . ?
O3 C8 C7 116.4(2) . . ?
C7 C8 C3 121.4(2) . . ?
O7 C16 H16A 111(2) . . ?
O7 C16 H16B 110(3) . . ?
O7 C16 H16C 112.6(19) . . ?
H16A C16 H16B 105(4) . . ?
H16A C16 H16C 111(3) . . ?
H16B C16 H16C 108(3) . . ?
C8 C3 C2 117.9(2) . . ?
C8 C3 C4 118.2(2) . . ?
C4 C3 C2 123.8(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
O5 C13 C12 120.2(2) . . ?
O5 C13 C14 120.1(2) . . ?
C14 C13 C12 119.6(2) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 H7 120.7 . . ?
O6 C14 C15 123.4(2) . . ?
O6 C14 C13 116.2(2) . . ?
C15 C14 C13 120.4(2) . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl4 C20 H20 90(3) . . ?
Cl2 C20 H20 109(3) . . ?
Cl2 C20 Cl4 105.8(4) . . ?
Cl23 C20 H20A 117(3) . . ?
Cl1 C20 H20A 89(3) . . ?
Cl1 C20 Cl23 120.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O2 2.0316(16) 3_565 ?
Ga1 O2 2.0316(16) 2_665 ?
Ga1 O2 2.0317(16) . ?
Ga1 O1 1.9323(16) 3_565 ?
Ga1 O1 1.9323(16) . ?
Ga1 O1 1.9323(16) 2_665 ?
O2 C2 1.276(3) . ?
O1 C19 1.314(3) . ?
O3 C9 1.371(3) . ?
O3 C8 1.352(3) . ?
O7 C12 1.369(3) . ?
O7 C16 1.413(3) . ?
O5 C13 1.381(3) . ?
O5 C17 1.430(4) . ?
O6 C14 1.373(3) . ?
O6 C18 1.427(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.397(3) . ?
C11 C12 1.389(4) . ?
C9 C10 1.461(3) . ?
C9 C19 1.385(3) . ?
C10 C15 1.394(4) . ?
C19 C2 1.440(3) . ?
C12 C13 1.395(4) . ?
C2 C3 1.430(3) . ?
C8 C3 1.400(4) . ?
C8 C7 1.399(4) . ?
C16 H16A 0.97(4) . ?
C16 H16B 0.86(4) . ?
C16 H16C 0.98(4) . ?
C3 C4 1.415(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(4) . ?
C13 C14 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(5) . ?
C5 H5 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20 1.16(6) . ?
C20 H20A 1.15(6) . ?
C20 Cl4 1.786(5) . ?
C20 Cl2 1.618(9) . ?
C20 Cl23 1.775(5) . ?
C20 Cl1 1.682(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O2 C2 C19 12.8(2) . . . . ?
Ga1 O2 C2 C3 -166.00(18) . . . . ?
Ga1 O1 C19 C9 164.45(19) . . . . ?
Ga1 O1 C19 C2 -15.0(2) . . . . ?
O2 C2 C3 C8 179.2(2) . . . . ?
O2 C2 C3 C4 0.7(4) . . . . ?
O1 C19 C2 O2 0.9(3) . . . . ?
O1 C19 C2 C3 179.8(2) . . . . ?
O3 C9 C10 C11 -4.5(3) . . . . ?
O3 C9 C10 C15 175.4(2) . . . . ?
O3 C9 C19 O1 179.1(2) . . . . ?
O3 C9 C19 C2 -1.4(3) . . . . ?
O3 C8 C3 C2 0.1(4) . . . . ?
O3 C8 C3 C4 178.7(2) . . . . ?
O3 C8 C7 C6 -178.5(3) . . . . ?
O7 C12 C13 O5 1.5(4) . . . . ?
O7 C12 C13 C14 178.6(2) . . . . ?
O5 C13 C14 O6 -3.2(4) . . . . ?
O5 C13 C14 C15 177.5(3) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
C11 C12 C13 O5 -177.1(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C9 O3 C8 C3 -1.3(4) . . . . ?
C9 O3 C8 C7 178.2(2) . . . . ?
C9 C10 C15 C14 -179.9(2) . . . . ?
C9 C19 C2 O2 -178.6(2) . . . . ?
C9 C19 C2 C3 0.3(3) . . . . ?
C10 C11 C12 O7 -178.9(2) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C10 C9 C19 O1 -1.1(4) . . . . ?
C10 C9 C19 C2 178.4(2) . . . . ?
C10 C15 C14 O6 -179.6(3) . . . . ?
C10 C15 C14 C13 -0.4(4) . . . . ?
C19 C9 C10 C11 175.6(2) . . . . ?
C19 C9 C10 C15 -4.4(4) . . . . ?
C19 C2 C3 C8 0.4(3) . . . . ?
C19 C2 C3 C4 -178.1(2) . . . . ?
C12 C11 C10 C9 -179.7(2) . . . . ?
C12 C11 C10 C15 0.4(4) . . . . ?
C12 C13 C14 O6 179.7(2) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C2 C3 C4 C5 178.1(3) . . . . ?
C8 O3 C9 C10 -177.9(2) . . . . ?
C8 O3 C9 C19 2.0(3) . . . . ?
C8 C3 C4 C5 -0.3(4) . . . . ?
C8 C7 C6 C5 -0.1(5) . . . . ?
C16 O7 C12 C11 10.8(4) . . . . ?
C16 O7 C12 C13 -167.7(2) . . . . ?
C3 C8 C7 C6 1.0(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C7 C8 C3 C2 -179.4(2) . . . . ?
C7 C8 C3 C4 -0.8(4) . . . . ?
C7 C6 C5 C4 -1.0(5) . . . . ?
C18 O6 C14 C15 -13.9(4) . . . . ?
C18 O6 C14 C13 166.9(3) . . . . ?
C17 O5 C13 C12 -95.0(3) . . . . ?
C17 O5 C13 C14 88.0(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 137.3 43.5 '1 C6H12'
2 0.333 0.667 0.667 137.3 43.5 '1 C6H12'
3 0.667 0.333 0.333 137.3 43.5 '1 C6H12'
