# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2076393'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H26 Ga2 O6'
_chemical_formula_sum            'C20 H26 Ga2 O6'
_chemical_formula_weight         501.85

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.273(2)
_cell_length_b                   8.766(2)
_cell_length_c                   9.548(3)
_cell_angle_alpha                79.92(4)
_cell_angle_beta                 67.77(5)
_cell_angle_gamma                69.97(4)
_cell_volume                     528.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6388
_cell_measurement_theta_min      4.984
_cell_measurement_theta_max      67.474

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.408
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.567
_oxdiff_exptl_absorpt_empirical_full_max 2.490
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8060
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.011
_diffrn_reflns_theta_max         66.927
_diffrn_reflns_theta_full        66.927
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1869
_reflns_number_gt                1857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+0.4464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1869
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0558
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.45332(3) 0.33525(2) 0.60540(2) 0.01310(9) Uani 1 1 d . . . . .
O1 O 0.4298(2) 0.55544(15) 0.63365(13) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.3654(3) 0.6379(2) 0.75768(19) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.3635(3) 0.8014(2) 0.73844(19) 0.0151(4) Uani 1 1 d . . . . .
H2 H 0.4088 0.8482 0.6387 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2979(3) 0.8956(2) 0.8599(2) 0.0155(4) Uani 1 1 d . . . . .
H3 H 0.2969 1.0059 0.8429 0.019 Uiso 1 1 calc R U . . .
C4 C 0.2329(3) 0.8295(2) 1.0079(2) 0.0163(4) Uani 1 1 d . . . . .
H4 H 0.1887 0.8938 1.0918 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2338(3) 0.6707(2) 1.03026(19) 0.0144(4) Uani 1 1 d . . . . .
H5 H 0.1908 0.6255 1.1309 0.017 Uiso 1 1 calc R U . . .
C6 C 0.2969(3) 0.5723(2) 0.90806(19) 0.0125(3) Uani 1 1 d . . . . .
C7 C 0.2837(3) 0.4062(2) 0.94276(19) 0.0127(3) Uani 1 1 d . . . . .
O2 O 0.3305(2) 0.30636(15) 0.84952(13) 0.0162(3) Uani 1 1 d . . . . .
O3 O 0.2105(2) 0.36906(15) 1.09026(13) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.1918(3) 0.2071(2) 1.1334(2) 0.0173(4) Uani 1 1 d . . . . .
H8A H 0.0964 0.1913 1.0912 0.026 Uiso 1 1 calc R U . . .
H8B H 0.1372 0.1933 1.2441 0.026 Uiso 1 1 calc R U . . .
H8C H 0.3292 0.1269 1.0942 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2025(3) 0.3226(3) 0.5831(2) 0.0217(4) Uani 1 1 d . . . . .
H9A H 0.1738 0.2218 0.6340 0.033 Uiso 1 1 calc R U . . .
H9B H 0.2239 0.3238 0.4752 0.033 Uiso 1 1 calc R U . . .
H9C H 0.0840 0.4160 0.6287 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7271(3) 0.1832(2) 0.5954(2) 0.0214(4) Uani 1 1 d . . . . .
H10A H 0.7860 0.2236 0.6529 0.032 Uiso 1 1 calc R U . . .
H10B H 0.8200 0.1736 0.4895 0.032 Uiso 1 1 calc R U . . .
H10C H 0.7122 0.0764 0.6389 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 1.9361(13) . ?
Ga1 C9 1.956(2) . ?
Ga1 C10 1.958(2) . ?
Ga1 O2 2.1606(16) . ?
Ga1 O1 2.2748(16) 2_666 ?
O1 C1 1.339(2) . ?
O1 Ga1 2.2747(16) 2_666 ?
C1 C2 1.408(3) . ?
C1 C6 1.417(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.464(2) . ?
C7 O2 1.230(2) . ?
C7 O3 1.328(2) . ?
O3 C8 1.445(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga1 C9 111.82(8) . . ?
O1 Ga1 C10 112.17(8) . . ?
C9 Ga1 C10 135.91(9) . . ?
O1 Ga1 O2 86.57(7) . . ?
C9 Ga1 O2 92.98(8) . . ?
C10 Ga1 O2 92.44(9) . . ?
O1 Ga1 O1 75.49(7) . 2_666 ?
C9 Ga1 O1 93.69(8) . 2_666 ?
C10 Ga1 O1 94.31(9) . 2_666 ?
O2 Ga1 O1 162.06(5) . 2_666 ?
C1 O1 Ga1 132.56(11) . . ?
C1 O1 Ga1 122.93(11) . 2_666 ?
Ga1 O1 Ga1 104.51(7) . 2_666 ?
O1 C1 C2 118.23(15) . . ?
O1 C1 C6 124.39(16) . . ?
C2 C1 C6 117.37(16) . . ?
C3 C2 C1 122.04(16) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 120.27(17) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.06(17) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.86(16) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.38(16) . . ?
C5 C6 C7 118.08(15) . . ?
C1 C6 C7 122.52(16) . . ?
O2 C7 O3 120.66(16) . . ?
O2 C7 C6 125.94(16) . . ?
O3 C7 C6 113.40(15) . . ?
C7 O2 Ga1 127.99(12) . . ?
C7 O3 C8 116.61(14) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Ga1 C9 H9A 109.5 . . ?
Ga1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Ga1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Ga1 C10 H10A 109.5 . . ?
Ga1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Ga1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O1 C1 C2 -178.68(12) . . . . ?
Ga1 O1 C1 C2 2.3(2) 2_666 . . . ?
Ga1 O1 C1 C6 0.7(3) . . . . ?
Ga1 O1 C1 C6 -178.29(12) 2_666 . . . ?
O1 C1 C2 C3 179.42(16) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C4 C5 C6 C7 -177.22(16) . . . . ?
O1 C1 C6 C5 179.57(15) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
O1 C1 C6 C7 -1.9(3) . . . . ?
C2 C1 C6 C7 177.47(16) . . . . ?
C5 C6 C7 O2 179.27(16) . . . . ?
C1 C6 C7 O2 0.8(3) . . . . ?
C5 C6 C7 O3 0.3(2) . . . . ?
C1 C6 C7 O3 -178.25(15) . . . . ?
O3 C7 O2 Ga1 -179.63(11) . . . . ?
C6 C7 O2 Ga1 1.4(3) . . . . ?
O2 C7 O3 C8 0.6(2) . . . . ?
C6 C7 O3 C8 179.66(15) . . . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.061


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2076396'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H28 Ga Li O7'
_chemical_formula_sum            'C22 H28 Ga Li O7'
_chemical_formula_weight         481.10

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'
Li Li 0.0008 0.0003 '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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.966(5)
_cell_length_b                   21.841(3)
_cell_length_c                   21.886(3)
_cell_angle_alpha                88.11(2)
_cell_angle_beta                 80.20(2)
_cell_angle_gamma                77.02(3)
_cell_volume                     4574(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7326
_cell_measurement_theta_min      6.160
_cell_measurement_theta_max      74.031

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.980
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.670
_oxdiff_exptl_absorpt_empirical_full_max 2.646
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16730
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.909
_diffrn_reflns_theta_max         66.995
_diffrn_reflns_theta_full        66.995
_diffrn_measured_fraction_theta_max 0.759
_diffrn_measured_fraction_theta_full 0.759
_diffrn_reflns_Laue_measured_fraction_max 0.759
_diffrn_reflns_Laue_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.759
_diffrn_reflns_point_group_measured_fraction_full 0.759
_reflns_number_total             12376
_reflns_number_gt                10144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0993P)²+40.3597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12376
_refine_ls_number_parameters     1133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2438
_refine_ls_wR_factor_gt          0.2215
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.8879(13) 0.1580(6) -0.0234(6) 0.024(3) Uani 1 1 d . . . . .
Ga1 Ga 0.70008(9) 0.27282(4) 0.04539(4) 0.0208(2) Uani 1 1 d . . . . .
O1 O 0.8818(5) 0.2182(2) 0.0484(2) 0.0226(11) Uani 1 1 d . . . . .
O2 O 1.0966(5) 0.1391(2) -0.0231(2) 0.0253(11) Uani 1 1 d . . . . .
C1 C 0.9751(8) 0.2292(3) 0.0799(3) 0.0219(15) Uani 1 1 d . . . . .
C2 C 0.9371(8) 0.2709(4) 0.1314(3) 0.0239(16) Uani 1 1 d . . . . .
H2 H 0.8421 0.2918 0.1432 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0344(9) 0.2816(4) 0.1644(4) 0.0270(17) Uani 1 1 d . . . . .
H3 H 1.0058 0.3096 0.1989 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1763(8) 0.2520(4) 0.1482(4) 0.0260(16) Uani 1 1 d . . . . .
H4 H 1.2431 0.2590 0.1718 0.031 Uiso 1 1 calc R U . . .
C5 C 1.2166(8) 0.2128(4) 0.0977(4) 0.0247(16) Uani 1 1 d . . . . .
H5 H 1.3125 0.1931 0.0863 0.030 Uiso 1 1 calc R U . . .
C6 C 1.1194(8) 0.2008(3) 0.0622(3) 0.0187(14) Uani 1 1 d . . . . .
C7 C 1.1695(8) 0.1600(4) 0.0067(4) 0.0257(17) Uani 1 1 d . . . . .
O3 O 1.3083(6) 0.1500(3) -0.0100(3) 0.0350(14) Uani 1 1 d . . . . .
C8 C 1.3676(9) 0.1166(5) -0.0675(5) 0.043(2) Uani 1 1 d . . . . .
H8A H 1.3587 0.0728 -0.0628 0.065 Uiso 1 1 calc R U . . .
H8B H 1.4665 0.1178 -0.0782 0.065 Uiso 1 1 calc R U . . .
H8C H 1.3177 0.1364 -0.1005 0.065 Uiso 1 1 calc R U . . .
O4 O 0.7097(6) 0.2235(3) -0.0265(2) 0.0275(12) Uani 1 1 d . . . . .
O5 O 0.8872(6) 0.1449(3) -0.1124(2) 0.0266(12) Uani 1 1 d . . . . .
C9 C 0.6281(8) 0.2374(4) -0.0691(3) 0.0216(15) Uani 1 1 d . . . . .
C10 C 0.4982(9) 0.2817(4) -0.0571(4) 0.0294(17) Uani 1 1 d . . . . .
H10 H 0.4685 0.3012 -0.0175 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4140(9) 0.2970(4) -0.1022(4) 0.0309(18) Uani 1 1 d . . . . .
H11 H 0.3288 0.3276 -0.0933 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4525(9) 0.2686(4) -0.1596(4) 0.0310(18) Uani 1 1 d . . . . .
H12 H 0.3933 0.2788 -0.1899 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5776(8) 0.2251(4) -0.1728(4) 0.0278(17) Uani 1 1 d . . . . .
H13 H 0.6034 0.2053 -0.2124 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6684(8) 0.2092(3) -0.1286(4) 0.0217(15) Uani 1 1 d . . . . .
C15 C 0.8043(8) 0.1662(4) -0.1460(3) 0.0246(16) Uani 1 1 d . . . . .
O6 O 0.8333(6) 0.1536(3) -0.2072(2) 0.0291(12) Uani 1 1 d . . . . .
C16 C 0.9687(9) 0.1145(4) -0.2292(4) 0.0329(19) Uani 1 1 d . . . . .
H16A H 1.0392 0.1282 -0.2101 0.049 Uiso 1 1 calc R U . . .
H16B H 0.9908 0.1180 -0.2744 0.049 Uiso 1 1 calc R U . . .
H16C H 0.9683 0.0707 -0.2181 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5536(8) 0.2543(4) 0.1121(4) 0.0275(17) Uani 1 1 d . . . . .
H17A H 0.4626 0.2801 0.1065 0.041 Uiso 1 1 calc R U . . .
H17B H 0.5744 0.2637 0.1525 0.041 Uiso 1 1 calc R U . . .
H17C H 0.5515 0.2097 0.1103 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7230(9) 0.3582(4) 0.0212(4) 0.0276(17) Uani 1 1 d . . . . .
H18A H 0.7454 0.3605 -0.0241 0.041 Uiso 1 1 calc R U . . .
H18B H 0.7990 0.3677 0.0396 0.041 Uiso 1 1 calc R U . . .
H18C H 0.6361 0.3888 0.0360 0.041 Uiso 1 1 calc R U . . .
O7 O 0.8408(6) 0.0828(3) 0.0170(2) 0.0297(12) Uani 1 1 d . . . . .
C19 C 0.9125(9) 0.0553(4) 0.0671(4) 0.0316(18) Uani 1 1 d . . . . .
H19A H 0.9339 0.0883 0.0912 0.038 Uiso 1 1 calc R U . . .
H19B H 1.0009 0.0255 0.0505 0.038 Uiso 1 1 calc R U . . .
C20 C 0.8133(12) 0.0212(4) 0.1074(4) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.8321 -0.0236 0.0953 0.053 Uiso 1 1 calc R U . . .
H20B H 0.8204 0.0239 0.1518 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6718(10) 0.0562(4) 0.0948(4) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.6026 0.0295 0.1028 0.043 Uiso 1 1 calc R U . . .
H21B H 0.6369 0.0950 0.1203 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7032(9) 0.0713(4) 0.0269(4) 0.0326(19) Uani 1 1 d . . . . .
H22A H 0.6994 0.0355 0.0010 0.039 Uiso 1 1 calc R U . . .
H22B H 0.6350 0.1089 0.0163 0.039 Uiso 1 1 calc R U . . .
Li2 Li -0.0896(14) 0.5223(6) 0.1618(6) 0.026(3) Uani 1 1 d . . . . .
Ga2 Ga -0.00489(9) 0.45820(4) 0.27782(4) 0.0200(2) Uani 1 1 d . . . . .
O8 O 0.0224(6) 0.5301(3) 0.2287(2) 0.0258(12) Uani 1 1 d . . . . .
O9 O -0.0784(6) 0.6127(3) 0.1427(2) 0.0267(12) Uani 1 1 d . . . . .
C23 C 0.0940(8) 0.5720(3) 0.2406(3) 0.0209(15) Uani 1 1 d . . . . .
C24 C 0.1738(9) 0.5623(4) 0.2878(4) 0.0290(17) Uani 1 1 d . . . . .
H24 H 0.1773 0.5253 0.3121 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2483(9) 0.6059(4) 0.2998(4) 0.0339(19) Uani 1 1 d . . . . .
H25 H 0.2997 0.5992 0.3331 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2480(9) 0.6590(4) 0.2634(4) 0.0324(19) Uani 1 1 d . . . . .
H26 H 0.3005 0.6883 0.2713 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1718(9) 0.6692(4) 0.2160(4) 0.0276(17) Uani 1 1 d . . . . .
H27 H 0.1725 0.7056 0.1910 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0925(8) 0.6265(4) 0.2036(3) 0.0225(15) Uani 1 1 d . . . . .
C29 C 0.0061(8) 0.6411(4) 0.1551(3) 0.0241(16) Uani 1 1 d . . . . .
O10 O 0.0268(7) 0.6930(3) 0.1235(3) 0.0378(14) Uani 1 1 d . . . . .
C30 C -0.0516(11) 0.7111(5) 0.0736(5) 0.050(3) Uani 1 1 d . . . . .
H30A H -0.0517 0.6736 0.0502 0.074 Uiso 1 1 calc R U . . .
H30B H -0.0084 0.7401 0.0460 0.074 Uiso 1 1 calc R U . . .
H30C H -0.1478 0.7319 0.0908 0.074 Uiso 1 1 calc R U . . .
O11 O -0.1306(5) 0.4528(2) 0.2216(2) 0.0215(11) Uani 1 1 d . . . . .
O12 O -0.2685(6) 0.5188(3) 0.1348(2) 0.0256(12) Uani 1 1 d . . . . .
C31 C -0.2315(8) 0.4210(3) 0.2312(3) 0.0200(15) Uani 1 1 d . . . . .
C32 C -0.2344(8) 0.3731(4) 0.2752(3) 0.0221(15) Uani 1 1 d . . . . .
H32 H -0.1623 0.3632 0.2996 0.026 Uiso 1 1 calc R U . . .
C33 C -0.3373(8) 0.3403(4) 0.2841(4) 0.0250(16) Uani 1 1 d . . . . .
H33 H -0.3341 0.3075 0.3139 0.030 Uiso 1 1 calc R U . . .
C34 C -0.4456(9) 0.3537(4) 0.2509(4) 0.0280(17) Uani 1 1 d . . . . .
H34 H -0.5174 0.3309 0.2579 0.034 Uiso 1 1 calc R U . . .
C35 C -0.4488(8) 0.4006(4) 0.2074(4) 0.0259(16) Uani 1 1 d . . . . .
H35 H -0.5229 0.4097 0.1841 0.031 Uiso 1 1 calc R U . . .
C36 C -0.3437(8) 0.4356(3) 0.1968(3) 0.0218(15) Uani 1 1 d . . . . .
C37 C -0.3530(8) 0.4873(3) 0.1512(3) 0.0220(15) Uani 1 1 d . . . . .
O13 O -0.4724(6) 0.4971(3) 0.1282(3) 0.0354(14) Uani 1 1 d . . . . .
C38 C -0.4944(12) 0.5490(6) 0.0858(6) 0.058(3) Uani 1 1 d . . . . .
H38A H -0.5095 0.5887 0.1084 0.087 Uiso 1 1 calc R U . . .
H38B H -0.5765 0.5485 0.0669 0.087 Uiso 1 1 calc R U . . .
H38C H -0.4121 0.5452 0.0533 0.087 Uiso 1 1 calc R U . . .
C39 C 0.1639(9) 0.3914(4) 0.2613(4) 0.0291(17) Uani 1 1 d . . . . .
H39A H 0.1988 0.3886 0.2166 0.044 Uiso 1 1 calc R U . . .
H39B H 0.1422 0.3513 0.2760 0.044 Uiso 1 1 calc R U . . .
H39C H 0.2353 0.4008 0.2830 0.044 Uiso 1 1 calc R U . . .
C40 C -0.1088(10) 0.4851(4) 0.3611(4) 0.0338(19) Uani 1 1 d . . . . .
H40A H -0.1211 0.5306 0.3655 0.051 Uiso 1 1 calc R U . . .
H40B H -0.0565 0.4635 0.3926 0.051 Uiso 1 1 calc R U . . .
H40C H -0.2005 0.4744 0.3665 0.051 Uiso 1 1 calc R U . . .
O14 O 0.0482(6) 0.4822(3) 0.0912(3) 0.0295(12) Uani 1 1 d . . . . .
C41 C 0.1964(9) 0.4813(4) 0.0854(4) 0.0328(19) Uani 1 1 d . . . . .
H41A H 0.2179 0.4956 0.1244 0.039 Uiso 1 1 calc R U . . .
H41B H 0.2254 0.5088 0.0512 0.039 Uiso 1 1 calc R U . . .
C42 C 0.2680(9) 0.4148(4) 0.0721(4) 0.0341(19) Uani 1 1 d . . . . .
H42A H 0.2716 0.3901 0.1107 0.041 Uiso 1 1 calc R U . . .
H42B H 0.3642 0.4113 0.0494 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1777(10) 0.3931(5) 0.0324(4) 0.040(2) Uani 1 1 d . . . . .
H43A H 0.1868 0.3470 0.0351 0.048 Uiso 1 1 calc R U . . .
H43B H 0.2014 0.4048 -0.0116 0.048 Uiso 1 1 calc R U . . .
C44 C 0.0323(9) 0.4281(4) 0.0609(4) 0.0331(19) Uani 1 1 d . . . . .
H44A H -0.0262 0.4408 0.0284 0.040 Uiso 1 1 calc R U . . .
H44B H -0.0129 0.4011 0.0911 0.040 Uiso 1 1 calc R U . . .
Li3 Li 0.5703(14) 0.3393(6) 0.5242(6) 0.028(3) Uani 1 1 d . . . . .
Ga3 Ga 0.54422(9) 0.22449(4) 0.45787(4) 0.0211(2) Uani 1 1 d . . . . .
O15 O 0.6769(5) 0.2771(2) 0.4555(2) 0.0225(11) Uani 1 1 d . . . . .
O16 O 0.7542(6) 0.3616(3) 0.5225(2) 0.0263(12) Uani 1 1 d . . . . .
C45 C 0.8066(8) 0.2669(3) 0.4232(3) 0.0212(15) Uani 1 1 d . . . . .
C46 C 0.8483(9) 0.2230(3) 0.3743(3) 0.0237(16) Uani 1 1 d . . . . .
H46 H 0.7844 0.1998 0.3647 0.028 Uiso 1 1 calc R U . . .
C47 C 0.9804(8) 0.2133(4) 0.3401(4) 0.0254(16) Uani 1 1 d . . . . .
H47 H 1.0068 0.1832 0.3074 0.030 Uiso 1 1 calc R U . . .
C48 C 1.0756(8) 0.2466(4) 0.3525(4) 0.0253(16) Uani 1 1 d . . . . .
H48 H 1.1665 0.2398 0.3285 0.030 Uiso 1 1 calc R U . . .
C49 C 1.0366(8) 0.2897(4) 0.4001(3) 0.0221(15) Uani 1 1 d . . . . .
H49 H 1.1015 0.3129 0.4086 0.027 Uiso 1 1 calc R U . . .
C50 C 0.9025(8) 0.3004(3) 0.4369(3) 0.0203(15) Uani 1 1 d . . . . .
C51 C 0.8676(8) 0.3463(4) 0.4888(3) 0.0222(16) Uani 1 1 d . . . . .
O17 O 0.9771(6) 0.3694(3) 0.4954(3) 0.0311(13) Uani 1 1 d . . . . .
C52 C 0.9568(9) 0.4105(5) 0.5472(4) 0.038(2) Uani 1 1 d . . . . .
H52A H 0.8719 0.4434 0.5468 0.057 Uiso 1 1 calc R U . . .
H52B H 1.0373 0.4298 0.5446 0.057 Uiso 1 1 calc R U . . .
H52C H 0.9473 0.3865 0.5857 0.057 Uiso 1 1 calc R U . . .
O18 O 0.4473(6) 0.2783(2) 0.5269(2) 0.0268(12) Uani 1 1 d . . . . .
O19 O 0.4748(6) 0.3592(2) 0.6127(2) 0.0256(11) Uani 1 1 d . . . . .
C53 C 0.3333(8) 0.2707(4) 0.5654(4) 0.0242(16) Uani 1 1 d . . . . .
C54 C 0.2528(9) 0.2301(4) 0.5505(4) 0.0321(18) Uani 1 1 d . . . . .
H54 H 0.2806 0.2074 0.5125 0.039 Uiso 1 1 calc R U . . .
C55 C 0.1337(9) 0.2224(4) 0.5900(4) 0.0353(19) Uani 1 1 d . . . . .
H55 H 0.0810 0.1946 0.5788 0.042 Uiso 1 1 calc R U . . .
C56 C 0.0909(9) 0.2548(5) 0.6456(4) 0.036(2) Uani 1 1 d . . . . .
H56 H 0.0097 0.2492 0.6729 0.043 Uiso 1 1 calc R U . . .
C57 C 0.1674(9) 0.2952(4) 0.6608(4) 0.0313(18) Uani 1 1 d . . . . .
H57 H 0.1372 0.3180 0.6988 0.038 Uiso 1 1 calc R U . . .
C58 C 0.2888(8) 0.3038(4) 0.6220(3) 0.0232(16) Uani 1 1 d . . . . .
C59 C 0.3705(8) 0.3464(3) 0.6419(3) 0.0225(16) Uani 1 1 d . . . . .
O20 O 0.3147(6) 0.3693(3) 0.6986(3) 0.0351(14) Uani 1 1 d . . . . .
C60 C 0.3821(10) 0.4129(5) 0.7225(4) 0.045(2) Uani 1 1 d . . . . .
H60A H 0.4138 0.4397 0.6888 0.067 Uiso 1 1 calc R U . . .
H60B H 0.4625 0.3896 0.7402 0.067 Uiso 1 1 calc R U . . .
H60C H 0.3158 0.4392 0.7547 0.067 Uiso 1 1 calc R U . . .
C61 C 0.4421(8) 0.2407(4) 0.3874(4) 0.0259(16) Uani 1 1 d . . . . .
H61A H 0.3710 0.2156 0.3919 0.039 Uiso 1 1 calc R U . . .
H61B H 0.5076 0.2293 0.3487 0.039 Uiso 1 1 calc R U . . .
H61C H 0.3969 0.2854 0.3866 0.039 Uiso 1 1 calc R U . . .
C62 C 0.6198(9) 0.1398(4) 0.4875(4) 0.0327(18) Uani 1 1 d . . . . .
H62A H 0.7184 0.1356 0.4906 0.049 Uiso 1 1 calc R U . . .
H62B H 0.6114 0.1084 0.4582 0.049 Uiso 1 1 calc R U . . .
H62C H 0.5672 0.1333 0.5284 0.049 Uiso 1 1 calc R U . . .
O21 O 0.4705(6) 0.4142(3) 0.4833(2) 0.0274(12) Uani 1 1 d . . . . .
C63 C 0.3259(9) 0.4221(4) 0.4775(4) 0.0348(19) Uani 1 1 d . . . . .
H63A H 0.2675 0.4582 0.5029 0.042 Uiso 1 1 calc R U . . .
H63B H 0.2919 0.3839 0.4912 0.042 Uiso 1 1 calc R U . . .
C64 C 0.3210(11) 0.4339(4) 0.4099(4) 0.041(2) Uani 1 1 d . . . . .
H64A H 0.2276 0.4576 0.4033 0.049 Uiso 1 1 calc R U . . .
H64B H 0.3456 0.3940 0.3861 0.049 Uiso 1 1 calc R U . . .
C65 C 0.4295(11) 0.4722(4) 0.3922(4) 0.040(2) Uani 1 1 d . . . . .
H65A H 0.3914 0.5170 0.4036 0.048 Uiso 1 1 calc R U . . .
H65B H 0.4668 0.4689 0.3472 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5408(10) 0.4417(4) 0.4304(4) 0.037(2) Uani 1 1 d . . . . .
H66A H 0.6128 0.4091 0.4056 0.045 Uiso 1 1 calc R U . . .
H66B H 0.5867 0.4736 0.4437 0.045 Uiso 1 1 calc R U . . .
Li4 Li 0.1045(12) -0.0271(7) 0.3381(6) 0.026(3) Uani 1 1 d . . . . .
Ga4 Ga 0.22107(9) 0.04139(4) 0.22588(4) 0.0217(2) Uani 1 1 d . . . . .
O22 O 0.2803(6) -0.0280(2) 0.2783(2) 0.0274(12) Uani 1 1 d . . . . .
O23 O 0.1930(6) -0.1155(2) 0.3559(2) 0.0249(11) Uani 1 1 d . . . . .
C67 C 0.4053(8) -0.0647(4) 0.2727(3) 0.0226(15) Uani 1 1 d . . . . .
C68 C 0.5225(8) -0.0485(4) 0.2364(4) 0.0268(17) Uani 1 1 d . . . . .
H68 H 0.5106 -0.0093 0.2155 0.032 Uiso 1 1 calc R U . . .
C69 C 0.6541(9) -0.0871(4) 0.2297(4) 0.0346(19) Uani 1 1 d . . . . .
H69 H 0.7306 -0.0743 0.2046 0.042 Uiso 1 1 calc R U . . .
C70 C 0.6751(9) -0.1449(5) 0.2596(4) 0.036(2) Uani 1 1 d . . . . .
H70 H 0.7653 -0.1720 0.2551 0.044 Uiso 1 1 calc R U . . .
C71 C 0.5633(9) -0.1621(4) 0.2956(4) 0.0293(17) Uani 1 1 d . . . . .
H71 H 0.5781 -0.2013 0.3164 0.035 Uiso 1 1 calc R U . . .
C72 C 0.4267(8) -0.1239(3) 0.3032(3) 0.0211(15) Uani 1 1 d . . . . .
C73 C 0.3102(8) -0.1461(4) 0.3403(3) 0.0221(16) Uani 1 1 d . . . . .
O24 O 0.3494(5) -0.2064(3) 0.3561(3) 0.0264(12) Uani 1 1 d . . . . .
C74 C 0.2421(9) -0.2328(4) 0.3931(4) 0.0333(19) Uani 1 1 d . . . . .
H74A H 0.2256 -0.2170 0.4358 0.050 Uiso 1 1 calc R U . . .
H74B H 0.2723 -0.2787 0.3930 0.050 Uiso 1 1 calc R U . . .
H74C H 0.1556 -0.2206 0.3758 0.050 Uiso 1 1 calc R U . . .
O25 O 0.0395(5) 0.0417(3) 0.2756(2) 0.0240(11) Uani 1 1 d . . . . .
O26 O -0.1025(6) -0.0278(3) 0.3567(2) 0.0257(11) Uani 1 1 d . . . . .
C75 C -0.0822(8) 0.0738(3) 0.2656(3) 0.0201(15) Uani 1 1 d . . . . .
C76 C -0.0940(8) 0.1234(3) 0.2232(3) 0.0211(15) Uani 1 1 d . . . . .
H76 H -0.0115 0.1330 0.2003 0.025 Uiso 1 1 calc R U . . .
C77 C -0.2218(9) 0.1584(4) 0.2137(4) 0.0272(17) Uani 1 1 d . . . . .
H77 H -0.2263 0.1919 0.1848 0.033 Uiso 1 1 calc R U . . .
C78 C -0.3440(9) 0.1451(4) 0.2459(4) 0.0286(17) Uani 1 1 d . . . . .
H78 H -0.4319 0.1697 0.2395 0.034 Uiso 1 1 calc R U . . .
C79 C -0.3375(8) 0.0961(4) 0.2874(4) 0.0248(16) Uani 1 1 d . . . . .
H79 H -0.4214 0.0868 0.3092 0.030 Uiso 1 1 calc R U . . .
C80 C -0.2077(8) 0.0596(4) 0.2979(3) 0.0215(15) Uani 1 1 d . . . . .
C81 C -0.2062(8) 0.0068(3) 0.3420(3) 0.0203(15) Uani 1 1 d . . . . .
O27 O -0.3339(6) -0.0007(3) 0.3646(3) 0.0307(13) Uani 1 1 d . . . . .
C82 C -0.3417(10) -0.0534(4) 0.4052(4) 0.037(2) Uani 1 1 d . . . . .
H82A H -0.3059 -0.0925 0.3814 0.055 Uiso 1 1 calc R U . . .
H82B H -0.4391 -0.0509 0.4243 0.055 Uiso 1 1 calc R U . . .
H82C H -0.2854 -0.0525 0.4377 0.055 Uiso 1 1 calc R U . . .
C83 C 0.2342(9) 0.0122(5) 0.1406(4) 0.0346(19) Uani 1 1 d . . . . .
H83A H 0.3222 -0.0188 0.1288 0.052 Uiso 1 1 calc R U . . .
H83B H 0.2314 0.0480 0.1122 0.052 Uiso 1 1 calc R U . . .
H83C H 0.1556 -0.0071 0.1381 0.052 Uiso 1 1 calc R U . . .
C84 C 0.2914(8) 0.1144(4) 0.2455(4) 0.0264(16) Uani 1 1 d . . . . .
H84A H 0.2847 0.1177 0.2906 0.040 Uiso 1 1 calc R U . . .
H84B H 0.2354 0.1527 0.2301 0.040 Uiso 1 1 calc R U . . .
H84C H 0.3892 0.1092 0.2257 0.040 Uiso 1 1 calc R U . . .
O28 O 0.1180(6) 0.0163(3) 0.4131(3) 0.0295(12) Uani 1 1 d . . . . .
C85 C 0.2490(9) 0.0262(4) 0.4237(4) 0.0325(19) Uani 1 1 d . . . . .
H85A H 0.3204 0.0167 0.3858 0.039 Uiso 1 1 calc R U . . .
H85B H 0.2821 -0.0005 0.4579 0.039 Uiso 1 1 calc R U . . .
C86 C 0.2192(11) 0.0955(4) 0.4408(4) 0.037(2) Uani 1 1 d . . . . .
H86A H 0.2261 0.1221 0.4034 0.045 Uiso 1 1 calc R U . . .
H86B H 0.2839 0.1037 0.4676 0.045 Uiso 1 1 calc R U . . .
C87 C 0.0693(11) 0.1068(4) 0.4756(4) 0.039(2) Uani 1 1 d . . . . .
H87A H 0.0667 0.0936 0.5195 0.047 Uiso 1 1 calc R U . . .
H87B H 0.0212 0.1516 0.4742 0.047 Uiso 1 1 calc R U . . .
C88 C 0.0047(9) 0.0662(4) 0.4407(4) 0.0320(18) Uani 1 1 d . . . . .
H88A H -0.0656 0.0487 0.4692 0.038 Uiso 1 1 calc R U . . .
H88B H -0.0414 0.0908 0.4082 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O7 1.952(14) . ?
Li1 O5 1.979(13) . ?
Li1 O4 2.025(14) . ?
Li1 O2 2.029(14) . ?
Li1 O1 2.068(14) . ?
Ga1 O4 1.913(5) . ?
Ga1 O1 1.942(5) . ?
Ga1 C18 1.974(8) . ?
Ga1 C17 1.982(8) . ?
O1 C1 1.314(9) . ?
O2 C7 1.221(10) . ?
C1 C2 1.418(11) . ?
C1 C6 1.424(11) . ?
C2 C3 1.368(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.478(11) . ?
C7 O3 1.338(10) . ?
O3 C8 1.442(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O4 C9 1.323(9) . ?
O5 C15 1.204(9) . ?
C9 C14 1.414(11) . ?
C9 C10 1.421(11) . ?
C10 C11 1.387(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.418(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.462(12) . ?
C15 O6 1.346(10) . ?
O6 C16 1.438(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O7 C22 1.428(10) . ?
O7 C19 1.450(9) . ?
C19 C20 1.517(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.511(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.509(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
Li2 O14 1.966(14) . ?
Li2 O12 1.990(14) . ?
Li2 O8 2.019(13) . ?
Li2 O9 2.027(15) . ?
Li2 O11 2.038(14) . ?
Ga2 O8 1.918(5) . ?
Ga2 O11 1.923(5) . ?
Ga2 C39 1.953(8) . ?
Ga2 C40 1.973(8) . ?
O8 C23 1.337(9) . ?
O9 C29 1.222(10) . ?
C23 C24 1.389(11) . ?
C23 C28 1.417(10) . ?
C24 C25 1.388(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.462(11) . ?
C29 O10 1.346(9) . ?
O10 C30 1.443(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O11 C31 1.331(9) . ?
O12 C37 1.204(9) . ?
C31 C32 1.400(10) . ?
C31 C36 1.423(10) . ?
C32 C33 1.362(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.414(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.481(10) . ?
C37 O13 1.341(9) . ?
O13 C38 1.443(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O14 C44 1.424(10) . ?
O14 C41 1.456(10) . ?
C41 C42 1.482(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.508(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.517(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Li3 O21 1.986(15) . ?
Li3 O16 1.993(14) . ?
Li3 O18 1.997(14) . ?
Li3 O19 2.021(14) . ?
Li3 O15 2.043(14) . ?
Ga3 O18 1.926(5) . ?
Ga3 O15 1.931(5) . ?
Ga3 C62 1.966(8) . ?
Ga3 C61 1.968(7) . ?
O15 C45 1.338(9) . ?
O16 C51 1.224(10) . ?
C45 C50 1.401(11) . ?
C45 C46 1.406(11) . ?
C46 C47 1.374(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.412(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.483(11) . ?
C51 O17 1.332(10) . ?
O17 C52 1.428(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O18 C53 1.333(9) . ?
O19 C59 1.208(10) . ?
C53 C54 1.402(12) . ?
C53 C58 1.407(11) . ?
C54 C55 1.384(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.370(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.401(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.486(12) . ?
C59 O20 1.335(10) . ?
O20 C60 1.438(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O21 C66 1.436(10) . ?
O21 C63 1.439(10) . ?
C63 C64 1.501(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.504(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.523(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
Li4 O28 1.961(14) . ?
Li4 O23 1.992(15) . ?
Li4 O22 1.996(13) . ?
Li4 O26 2.038(13) . ?
Li4 O25 2.066(14) . ?
Ga4 O22 1.918(5) . ?
Ga4 O25 1.946(5) . ?
Ga4 C83 1.966(9) . ?
Ga4 C84 1.967(8) . ?
O22 C67 1.309(9) . ?
O23 C73 1.206(10) . ?
C67 C68 1.405(11) . ?
C67 C72 1.424(11) . ?
C68 C69 1.378(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.369(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.414(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.466(11) . ?
C73 O24 1.339(9) . ?
O24 C74 1.443(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O25 C75 1.308(9) . ?
O26 C81 1.220(9) . ?
C75 C76 1.400(10) . ?
C75 C80 1.421(10) . ?
C76 C77 1.375(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(12) . ?
C77 H77 0.9500 . ?
C78 C79 1.378(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.410(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.478(10) . ?
C81 O27 1.329(9) . ?
O27 C82 1.439(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O28 C85 1.427(10) . ?
O28 C88 1.444(11) . ?
C85 C86 1.522(12) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.528(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.502(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?

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
O7 Li1 O5 104.5(6) . . ?
O7 Li1 O4 109.0(6) . . ?
O5 Li1 O4 85.1(5) . . ?
O7 Li1 O2 100.5(6) . . ?
O5 Li1 O2 100.1(6) . . ?
O4 Li1 O2 147.8(7) . . ?
O7 Li1 O1 104.9(6) . . ?
O5 Li1 O1 149.2(7) . . ?
O4 Li1 O1 77.1(5) . . ?
O2 Li1 O1 83.2(5) . . ?
O4 Ga1 O1 82.8(2) . . ?
O4 Ga1 C18 110.4(3) . . ?
O1 Ga1 C18 109.5(3) . . ?
O4 Ga1 C17 109.6(3) . . ?
O1 Ga1 C17 112.3(3) . . ?
C18 Ga1 C17 124.4(4) . . ?
O4 Ga1 Li1 40.8(3) . . ?
O1 Ga1 Li1 42.3(3) . . ?
C18 Ga1 Li1 120.8(4) . . ?
C17 Ga1 Li1 114.8(3) . . ?
C1 O1 Ga1 125.8(5) . . ?
C1 O1 Li1 134.3(6) . . ?
Ga1 O1 Li1 98.6(4) . . ?
C7 O2 Li1 133.2(6) . . ?
O1 C1 C2 121.5(7) . . ?
O1 C1 C6 120.9(7) . . ?
C2 C1 C6 117.5(7) . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.9(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.8(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 C7 119.4(7) . . ?
C1 C6 C7 121.2(7) . . ?
O2 C7 O3 122.2(7) . . ?
O2 C7 C6 126.1(7) . . ?
O3 C7 C6 111.7(7) . . ?
C7 O3 C8 116.6(6) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O4 Ga1 125.9(5) . . ?
C9 O4 Li1 132.4(6) . . ?
Ga1 O4 Li1 101.0(4) . . ?
C15 O5 Li1 132.5(6) . . ?
O4 C9 C14 121.0(7) . . ?
O4 C9 C10 121.3(7) . . ?
C14 C9 C10 117.7(7) . . ?
C11 C10 C9 121.3(8) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.8(8) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.5(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.5(7) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 119.2(7) . . ?
C9 C14 C15 121.1(7) . . ?
C13 C14 C15 119.7(7) . . ?
O5 C15 O6 121.1(7) . . ?
O5 C15 C14 127.0(7) . . ?
O6 C15 C14 111.8(7) . . ?
C15 O6 C16 115.7(6) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Ga1 C17 H17A 109.5 . . ?
Ga1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Ga1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Ga1 C18 H18A 109.5 . . ?
Ga1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Ga1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 O7 C19 109.5(6) . . ?
C22 O7 Li1 123.4(6) . . ?
C19 O7 Li1 118.8(6) . . ?
O7 C19 C20 105.9(7) . . ?
O7 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
O7 C19 H19B 110.6 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C19 102.9(7) . . ?
C21 C20 H20A 111.2 . . ?
C19 C20 H20A 111.2 . . ?
C21 C20 H20B 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C22 C21 C20 102.0(7) . . ?
C22 C21 H21A 111.4 . . ?
C20 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
C20 C21 H21B 111.4 . . ?
H21A C21 H21B 109.2 . . ?
O7 C22 C21 105.5(6) . . ?
O7 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
O7 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
O14 Li2 O12 101.6(6) . . ?
O14 Li2 O8 105.3(6) . . ?
O12 Li2 O8 151.2(8) . . ?
O14 Li2 O9 98.1(6) . . ?
O12 Li2 O9 101.7(6) . . ?
O8 Li2 O9 84.6(5) . . ?
O14 Li2 O11 107.2(7) . . ?
O12 Li2 O11 84.9(5) . . ?
O8 Li2 O11 77.5(5) . . ?
O9 Li2 O11 152.0(7) . . ?
O8 Ga2 O11 82.8(2) . . ?
O8 Ga2 C39 109.2(3) . . ?
O11 Ga2 C39 110.9(3) . . ?
O8 Ga2 C40 110.1(3) . . ?
O11 Ga2 C40 110.9(3) . . ?
C39 Ga2 C40 124.9(4) . . ?
C23 O8 Ga2 126.3(5) . . ?
C23 O8 Li2 133.7(6) . . ?
Ga2 O8 Li2 99.9(4) . . ?
C29 O9 Li2 128.7(6) . . ?
O8 C23 C24 121.3(7) . . ?
O8 C23 C28 119.8(7) . . ?
C24 C23 C28 118.9(7) . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.3(8) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.0(7) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 118.9(7) . . ?
C27 C28 C29 119.3(7) . . ?
C23 C28 C29 121.8(7) . . ?
O9 C29 O10 120.7(7) . . ?
O9 C29 C28 127.5(7) . . ?
O10 C29 C28 111.8(7) . . ?
C29 O10 C30 116.4(7) . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O11 Ga2 125.8(4) . . ?
C31 O11 Li2 133.6(6) . . ?
Ga2 O11 Li2 99.1(4) . . ?
C37 O12 Li2 132.5(6) . . ?
O11 C31 C32 122.6(6) . . ?
O11 C31 C36 120.3(6) . . ?
C32 C31 C36 117.1(6) . . ?
C33 C32 C31 122.2(7) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 121.1(7) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.2(7) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.1(7) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 119.2(6) . . ?
C35 C36 C37 119.7(7) . . ?
C31 C36 C37 121.0(7) . . ?
O12 C37 O13 120.9(7) . . ?
O12 C37 C36 127.4(7) . . ?
O13 C37 C36 111.7(6) . . ?
C37 O13 C38 115.7(6) . . ?
O13 C38 H38A 109.5 . . ?
O13 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O13 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Ga2 C39 H39A 109.5 . . ?
Ga2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Ga2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Ga2 C40 H40A 109.5 . . ?
Ga2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Ga2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 O14 C41 109.0(6) . . ?
C44 O14 Li2 121.8(6) . . ?
C41 O14 Li2 122.3(6) . . ?
O14 C41 C42 104.8(7) . . ?
O14 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O14 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 103.0(7) . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42A 111.2 . . ?
C41 C42 H42B 111.2 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
C42 C43 C44 102.2(7) . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
C44 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
O14 C44 C43 106.8(7) . . ?
O14 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
O14 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
O21 Li3 O16 100.4(6) . . ?
O21 Li3 O18 103.8(7) . . ?
O16 Li3 O18 153.2(8) . . ?
O21 Li3 O19 98.8(6) . . ?
O16 Li3 O19 102.7(6) . . ?
O18 Li3 O19 84.7(5) . . ?
O21 Li3 O15 107.0(6) . . ?
O16 Li3 O15 84.4(5) . . ?
O18 Li3 O15 77.8(5) . . ?
O19 Li3 O15 151.6(7) . . ?
O18 Ga3 O15 82.3(2) . . ?
O18 Ga3 C62 110.1(3) . . ?
O15 Ga3 C62 110.8(3) . . ?
O18 Ga3 C61 110.5(3) . . ?
O15 Ga3 C61 111.8(3) . . ?
C62 Ga3 C61 123.7(4) . . ?
C45 O15 Ga3 127.1(5) . . ?
C45 O15 Li3 133.3(6) . . ?
Ga3 O15 Li3 98.9(4) . . ?
C51 O16 Li3 133.3(6) . . ?
O15 C45 C50 120.7(7) . . ?
O15 C45 C46 120.4(7) . . ?
C50 C45 C46 118.8(7) . . ?
C47 C46 C45 120.7(7) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 121.1(7) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C49 C48 C47 119.0(7) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 121.6(7) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C45 C50 C49 118.8(7) . . ?
C45 C50 C51 122.0(7) . . ?
C49 C50 C51 119.2(7) . . ?
O16 C51 O17 122.6(7) . . ?
O16 C51 C50 125.8(7) . . ?
O17 C51 C50 111.5(6) . . ?
C51 O17 C52 115.7(6) . . ?
O17 C52 H52A 109.5 . . ?
O17 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O17 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 O18 Ga3 125.9(5) . . ?
C53 O18 Li3 133.3(6) . . ?
Ga3 O18 Li3 100.7(4) . . ?
C59 O19 Li3 131.3(6) . . ?
O18 C53 C54 121.0(7) . . ?
O18 C53 C58 121.1(7) . . ?
C54 C53 C58 117.8(7) . . ?
C55 C54 C53 121.3(8) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 120.5(8) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C57 C56 C55 119.1(8) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C58 121.8(8) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C53 119.4(7) . . ?
C57 C58 C59 119.5(7) . . ?
C53 C58 C59 121.0(7) . . ?
O19 C59 O20 122.7(7) . . ?
O19 C59 C58 126.5(7) . . ?
O20 C59 C58 110.8(7) . . ?
C59 O20 C60 116.2(7) . . ?
O20 C60 H60A 109.5 . . ?
O20 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O20 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Ga3 C61 H61A 109.5 . . ?
Ga3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Ga3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Ga3 C62 H62A 109.5 . . ?
Ga3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Ga3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C66 O21 C63 108.8(6) . . ?
C66 O21 Li3 120.7(6) . . ?
C63 O21 Li3 121.4(6) . . ?
O21 C63 C64 105.3(7) . . ?
O21 C63 H63A 110.7 . . ?
C64 C63 H63A 110.7 . . ?
O21 C63 H63B 110.7 . . ?
C64 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
C63 C64 C65 102.1(7) . . ?
C63 C64 H64A 111.3 . . ?
C65 C64 H64A 111.3 . . ?
C63 C64 H64B 111.3 . . ?
C65 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
C64 C65 C66 102.1(7) . . ?
C64 C65 H65A 111.4 . . ?
C66 C65 H65A 111.4 . . ?
C64 C65 H65B 111.4 . . ?
C66 C65 H65B 111.4 . . ?
H65A C65 H65B 109.2 . . ?
O21 C66 C65 106.5(7) . . ?
O21 C66 H66A 110.4 . . ?
C65 C66 H66A 110.4 . . ?
O21 C66 H66B 110.4 . . ?
C65 C66 H66B 110.4 . . ?
H66A C66 H66B 108.6 . . ?
O28 Li4 O23 101.5(6) . . ?
O28 Li4 O22 106.9(6) . . ?
O23 Li4 O22 85.5(5) . . ?
O28 Li4 O26 98.9(6) . . ?
O23 Li4 O26 101.9(6) . . ?
O22 Li4 O26 151.2(7) . . ?
O28 Li4 O25 106.9(7) . . ?
O23 Li4 O25 150.1(8) . . ?
O22 Li4 O25 77.6(5) . . ?
O26 Li4 O25 82.9(5) . . ?
O28 Li4 Ga4 108.6(6) . . ?
O23 Li4 Ga4 121.4(5) . . ?
O22 Li4 Ga4 38.4(3) . . ?
O26 Li4 Ga4 120.7(6) . . ?
O25 Li4 Ga4 39.5(3) . . ?
O22 Ga4 O25 82.4(2) . . ?
O22 Ga4 C83 110.5(3) . . ?
O25 Ga4 C83 112.1(3) . . ?
O22 Ga4 C84 110.4(3) . . ?
O25 Ga4 C84 111.2(3) . . ?
C83 Ga4 C84 122.9(4) . . ?
C67 O22 Ga4 126.3(5) . . ?
C67 O22 Li4 132.3(6) . . ?
Ga4 O22 Li4 101.4(5) . . ?
C73 O23 Li4 131.3(6) . . ?
O22 C67 C68 122.3(7) . . ?
O22 C67 C72 120.4(7) . . ?
C68 C67 C72 117.2(7) . . ?
C69 C68 C67 122.7(7) . . ?
C69 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C68 C69 C70 120.0(8) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 118.8(8) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C70 C71 C72 122.7(8) . . ?
C70 C71 H71 118.7 . . ?
C72 C71 H71 118.7 . . ?
C71 C72 C67 118.5(7) . . ?
C71 C72 C73 120.1(7) . . ?
C67 C72 C73 121.3(7) . . ?
O23 C73 O24 122.4(7) . . ?
O23 C73 C72 126.3(7) . . ?
O24 C73 C72 111.2(7) . . ?
C73 O24 C74 115.7(6) . . ?
O24 C74 H74A 109.5 . . ?
O24 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O24 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 O25 Ga4 127.3(5) . . ?
C75 O25 Li4 134.5(6) . . ?
Ga4 O25 Li4 98.1(4) . . ?
C81 O26 Li4 132.9(6) . . ?
O25 C75 C76 121.6(7) . . ?
O25 C75 C80 120.8(6) . . ?
C76 C75 C80 117.6(7) . . ?
C77 C76 C75 121.8(7) . . ?
C77 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
C76 C77 C78 120.5(7) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 119.7(8) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C78 C79 C80 120.7(7) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C75 119.6(7) . . ?
C79 C80 C81 118.7(7) . . ?
C75 C80 C81 121.7(7) . . ?
O26 C81 O27 121.6(7) . . ?
O26 C81 C80 126.1(7) . . ?
O27 C81 C80 112.3(6) . . ?
C81 O27 C82 115.9(6) . . ?
O27 C82 H82A 109.5 . . ?
O27 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O27 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Ga4 C83 H83A 109.5 . . ?
Ga4 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
Ga4 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Ga4 C84 H84A 109.5 . . ?
Ga4 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Ga4 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O28 C88 110.8(6) . . ?
C85 O28 Li4 120.8(6) . . ?
C88 O28 Li4 120.6(6) . . ?
O28 C85 C86 104.5(7) . . ?
O28 C85 H85A 110.9 . . ?
C86 C85 H85A 110.9 . . ?
O28 C85 H85B 110.9 . . ?
C86 C85 H85B 110.9 . . ?
H85A C85 H85B 108.9 . . ?
C85 C86 C87 102.0(7) . . ?
C85 C86 H86A 111.4 . . ?
C87 C86 H86A 111.4 . . ?
C85 C86 H86B 111.4 . . ?
C87 C86 H86B 111.4 . . ?
H86A C86 H86B 109.2 . . ?
C88 C87 C86 102.7(7) . . ?
C88 C87 H87A 111.2 . . ?
C86 C87 H87A 111.2 . . ?
C88 C87 H87B 111.2 . . ?
C86 C87 H87B 111.2 . . ?
H87A C87 H87B 109.1 . . ?
O28 C88 C87 106.1(7) . . ?
O28 C88 H88A 110.5 . . ?
C87 C88 H88A 110.5 . . ?
O28 C88 H88B 110.5 . . ?
C87 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?

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 C1 C2 21.9(9) . . . . ?
Li1 O1 C1 C2 -174.7(7) . . . . ?
Ga1 O1 C1 C6 -156.1(5) . . . . ?
Li1 O1 C1 C6 7.3(11) . . . . ?
O1 C1 C2 C3 179.4(7) . . . . ?
C6 C1 C2 C3 -2.5(10) . . . . ?
C1 C2 C3 C4 0.5(12) . . . . ?
C2 C3 C4 C5 1.2(12) . . . . ?
C3 C4 C5 C6 -0.8(12) . . . . ?
C4 C5 C6 C1 -1.3(11) . . . . ?
C4 C5 C6 C7 177.5(7) . . . . ?
O1 C1 C6 C5 -179.0(6) . . . . ?
C2 C1 C6 C5 2.9(10) . . . . ?
O1 C1 C6 C7 2.2(10) . . . . ?
C2 C1 C6 C7 -175.9(6) . . . . ?
Li1 O2 C7 O3 -165.4(7) . . . . ?
Li1 O2 C7 C6 11.4(13) . . . . ?
C5 C6 C7 O2 169.6(7) . . . . ?
C1 C6 C7 O2 -11.6(11) . . . . ?
C5 C6 C7 O3 -13.2(10) . . . . ?
C1 C6 C7 O3 165.6(6) . . . . ?
O2 C7 O3 C8 3.8(11) . . . . ?
C6 C7 O3 C8 -173.4(7) . . . . ?
Ga1 O4 C9 C14 160.7(5) . . . . ?
Li1 O4 C9 C14 -8.2(12) . . . . ?
Ga1 O4 C9 C10 -18.4(10) . . . . ?
Li1 O4 C9 C10 172.8(7) . . . . ?
O4 C9 C10 C11 178.8(7) . . . . ?
C14 C9 C10 C11 -0.2(12) . . . . ?
C9 C10 C11 C12 1.5(13) . . . . ?
C10 C11 C12 C13 -1.2(13) . . . . ?
C11 C12 C13 C14 -0.4(13) . . . . ?
O4 C9 C14 C13 179.6(7) . . . . ?
C10 C9 C14 C13 -1.3(11) . . . . ?
O4 C9 C14 C15 -3.0(11) . . . . ?
C10 C9 C14 C15 176.1(7) . . . . ?
C12 C13 C14 C9 1.7(12) . . . . ?
C12 C13 C14 C15 -175.8(7) . . . . ?
Li1 O5 C15 O6 174.6(7) . . . . ?
Li1 O5 C15 C14 -2.4(13) . . . . ?
C9 C14 C15 O5 8.5(12) . . . . ?
C13 C14 C15 O5 -174.1(7) . . . . ?
C9 C14 C15 O6 -168.6(6) . . . . ?
C13 C14 C15 O6 8.8(10) . . . . ?
O5 C15 O6 C16 -0.9(10) . . . . ?
C14 C15 O6 C16 176.5(6) . . . . ?
C22 O7 C19 C20 3.9(9) . . . . ?
Li1 O7 C19 C20 153.4(7) . . . . ?
O7 C19 C20 C21 -25.6(8) . . . . ?
C19 C20 C21 C22 36.5(8) . . . . ?
C19 O7 C22 C21 19.6(9) . . . . ?
Li1 O7 C22 C21 -128.2(7) . . . . ?
C20 C21 C22 O7 -35.0(8) . . . . ?
Ga2 O8 C23 C24 8.6(10) . . . . ?
Li2 O8 C23 C24 -173.8(8) . . . . ?
Ga2 O8 C23 C28 -173.2(5) . . . . ?
Li2 O8 C23 C28 4.4(12) . . . . ?
O8 C23 C24 C25 179.8(8) . . . . ?
C28 C23 C24 C25 1.6(12) . . . . ?
C23 C24 C25 C26 -2.2(13) . . . . ?
C24 C25 C26 C27 1.1(13) . . . . ?
C25 C26 C27 C28 0.4(13) . . . . ?
C26 C27 C28 C23 -0.9(12) . . . . ?
C26 C27 C28 C29 176.3(8) . . . . ?
O8 C23 C28 C27 -178.3(7) . . . . ?
C24 C23 C28 C27 -0.1(11) . . . . ?
O8 C23 C28 C29 4.6(11) . . . . ?
C24 C23 C28 C29 -177.2(7) . . . . ?
Li2 O9 C29 O10 159.1(7) . . . . ?
Li2 O9 C29 C28 -22.3(12) . . . . ?
C27 C28 C29 O9 -172.3(8) . . . . ?
C23 C28 C29 O9 4.8(12) . . . . ?
C27 C28 C29 O10 6.5(10) . . . . ?
C23 C28 C29 O10 -176.5(7) . . . . ?
O9 C29 O10 C30 -2.2(11) . . . . ?
C28 C29 O10 C30 178.9(8) . . . . ?
Ga2 O11 C31 C32 -18.8(10) . . . . ?
Li2 O11 C31 C32 178.3(7) . . . . ?
Ga2 O11 C31 C36 160.3(5) . . . . ?
Li2 O11 C31 C36 -2.6(11) . . . . ?
O11 C31 C32 C33 -179.1(7) . . . . ?
C36 C31 C32 C33 1.8(11) . . . . ?
C31 C32 C33 C34 -1.4(12) . . . . ?
C32 C33 C34 C35 0.8(12) . . . . ?
C33 C34 C35 C36 -0.7(12) . . . . ?
C34 C35 C36 C31 1.1(11) . . . . ?
C34 C35 C36 C37 -177.8(7) . . . . ?
O11 C31 C36 C35 179.3(7) . . . . ?
C32 C31 C36 C35 -1.6(10) . . . . ?
O11 C31 C36 C37 -1.8(10) . . . . ?
C32 C31 C36 C37 177.3(7) . . . . ?
Li2 O12 C37 O13 175.2(8) . . . . ?
Li2 O12 C37 C36 -4.6(13) . . . . ?
C35 C36 C37 O12 -175.6(7) . . . . ?
C31 C36 C37 O12 5.5(12) . . . . ?
C35 C36 C37 O13 4.7(10) . . . . ?
C31 C36 C37 O13 -174.2(7) . . . . ?
O12 C37 O13 C38 -3.1(12) . . . . ?
C36 C37 O13 C38 176.7(8) . . . . ?
C44 O14 C41 C42 -20.8(9) . . . . ?
Li2 O14 C41 C42 130.4(7) . . . . ?
O14 C41 C42 C43 35.4(8) . . . . ?
C41 C42 C43 C44 -36.1(8) . . . . ?
C41 O14 C44 C43 -2.5(9) . . . . ?
Li2 O14 C44 C43 -153.9(7) . . . . ?
C42 C43 C44 O14 24.1(9) . . . . ?
Ga3 O15 C45 C50 -164.7(5) . . . . ?
Li3 O15 C45 C50 4.1(11) . . . . ?
Ga3 O15 C45 C46 16.4(9) . . . . ?
Li3 O15 C45 C46 -174.8(7) . . . . ?
O15 C45 C46 C47 178.6(7) . . . . ?
C50 C45 C46 C47 -0.3(11) . . . . ?
C45 C46 C47 C48 -0.5(11) . . . . ?
C46 C47 C48 C49 0.4(12) . . . . ?
C47 C48 C49 C50 0.5(11) . . . . ?
O15 C45 C50 C49 -177.8(6) . . . . ?
C46 C45 C50 C49 1.2(10) . . . . ?
O15 C45 C50 C51 2.6(10) . . . . ?
C46 C45 C50 C51 -178.4(6) . . . . ?
C48 C49 C50 C45 -1.3(11) . . . . ?
C48 C49 C50 C51 178.3(7) . . . . ?
Li3 O16 C51 O17 177.6(7) . . . . ?
Li3 O16 C51 C50 -3.1(13) . . . . ?
C45 C50 C51 O16 -3.3(11) . . . . ?
C49 C50 C51 O16 177.0(7) . . . . ?
C45 C50 C51 O17 176.1(6) . . . . ?
C49 C50 C51 O17 -3.6(9) . . . . ?
O16 C51 O17 C52 3.9(11) . . . . ?
C50 C51 O17 C52 -175.5(7) . . . . ?
Ga3 O18 C53 C54 -15.2(10) . . . . ?
Li3 O18 C53 C54 168.9(8) . . . . ?
Ga3 O18 C53 C58 165.7(5) . . . . ?
Li3 O18 C53 C58 -10.1(12) . . . . ?
O18 C53 C54 C55 -179.4(8) . . . . ?
C58 C53 C54 C55 -0.3(12) . . . . ?
C53 C54 C55 C56 0.0(14) . . . . ?
C54 C55 C56 C57 0.6(14) . . . . ?
C55 C56 C57 C58 -0.9(13) . . . . ?
C56 C57 C58 C53 0.6(12) . . . . ?
C56 C57 C58 C59 -177.7(8) . . . . ?
O18 C53 C58 C57 179.1(7) . . . . ?
C54 C53 C58 C57 0.0(11) . . . . ?
O18 C53 C58 C59 -2.6(11) . . . . ?
C54 C53 C58 C59 178.3(7) . . . . ?
Li3 O19 C59 O20 -172.9(7) . . . . ?
Li3 O19 C59 C58 8.2(12) . . . . ?
C57 C58 C59 O19 -178.3(7) . . . . ?
C53 C58 C59 O19 3.5(12) . . . . ?
C57 C58 C59 O20 2.7(10) . . . . ?
C53 C58 C59 O20 -175.6(7) . . . . ?
O19 C59 O20 C60 2.8(11) . . . . ?
C58 C59 O20 C60 -178.1(7) . . . . ?
C66 O21 C63 C64 20.2(9) . . . . ?
Li3 O21 C63 C64 -127.0(7) . . . . ?
O21 C63 C64 C65 -36.2(9) . . . . ?
C63 C64 C65 C66 37.3(9) . . . . ?
C63 O21 C66 C65 4.0(9) . . . . ?
Li3 O21 C66 C65 151.5(7) . . . . ?
C64 C65 C66 O21 -26.2(9) . . . . ?
Ga4 O22 C67 C68 16.2(11) . . . . ?
Li4 O22 C67 C68 -164.9(8) . . . . ?
Ga4 O22 C67 C72 -162.8(5) . . . . ?
Li4 O22 C67 C72 16.1(12) . . . . ?
O22 C67 C68 C69 -179.3(8) . . . . ?
C72 C67 C68 C69 -0.2(12) . . . . ?
C67 C68 C69 C70 0.0(13) . . . . ?
C68 C69 C70 C71 -0.3(13) . . . . ?
C69 C70 C71 C72 0.8(13) . . . . ?
C70 C71 C72 C67 -1.0(12) . . . . ?
C70 C71 C72 C73 177.4(8) . . . . ?
O22 C67 C72 C71 179.8(7) . . . . ?
C68 C67 C72 C71 0.7(10) . . . . ?
O22 C67 C72 C73 1.3(11) . . . . ?
C68 C67 C72 C73 -177.8(7) . . . . ?
Li4 O23 C73 O24 -178.3(7) . . . . ?
Li4 O23 C73 C72 1.9(12) . . . . ?
C71 C72 C73 O23 171.2(7) . . . . ?
C67 C72 C73 O23 -10.4(11) . . . . ?
C71 C72 C73 O24 -8.6(10) . . . . ?
C67 C72 C73 O24 169.8(6) . . . . ?
O23 C73 O24 C74 -0.1(10) . . . . ?
C72 C73 O24 C74 179.7(6) . . . . ?
Ga4 O25 C75 C76 -13.6(10) . . . . ?
Li4 O25 C75 C76 172.9(7) . . . . ?
Ga4 O25 C75 C80 166.5(5) . . . . ?
Li4 O25 C75 C80 -7.0(12) . . . . ?
O25 C75 C76 C77 -178.3(7) . . . . ?
C80 C75 C76 C77 1.6(11) . . . . ?
C75 C76 C77 C78 -0.5(12) . . . . ?
C76 C77 C78 C79 -0.6(12) . . . . ?
C77 C78 C79 C80 0.6(12) . . . . ?
C78 C79 C80 C75 0.5(11) . . . . ?
C78 C79 C80 C81 -178.9(7) . . . . ?
O25 C75 C80 C79 178.3(7) . . . . ?
C76 C75 C80 C79 -1.6(10) . . . . ?
O25 C75 C80 C81 -2.3(10) . . . . ?
C76 C75 C80 C81 177.9(6) . . . . ?
Li4 O26 C81 O27 -174.3(7) . . . . ?
Li4 O26 C81 C80 6.9(12) . . . . ?
C79 C80 C81 O26 -178.2(7) . . . . ?
C75 C80 C81 O26 2.4(11) . . . . ?
C79 C80 C81 O27 2.9(10) . . . . ?
C75 C80 C81 O27 -176.5(6) . . . . ?
O26 C81 O27 C82 -2.4(10) . . . . ?
C80 C81 O27 C82 176.6(7) . . . . ?
C88 O28 C85 C86 -18.3(9) . . . . ?
Li4 O28 C85 C86 131.0(7) . . . . ?
O28 C85 C86 C87 33.8(8) . . . . ?
C85 C86 C87 C88 -36.4(8) . . . . ?
C85 O28 C88 C87 -5.2(9) . . . . ?
Li4 O28 C88 C87 -154.6(7) . . . . ?
C86 C87 C88 O28 26.3(8) . . . . ?

_refine_diff_density_max         1.345
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.141



#===========================================================================END

# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: Technical limitation of diffractometer caused impossible
to measure the reflections of the lower angles.
;
_vrf_PLAT029_4                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.759 Why?  
RESPONSE: Due to the twinning of crystals, incomplete scans were performed,
based on erroneously assumed higher than actual symmetry.
;
_vrf_PLAT911_4                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.597       3918 Report
RESPONSE: Due to the twinning of crystals, incomplete scans were performed,
based on erroneously assumed higher than actual symmetry.
;
# end Validation Reply Form
#=====================  End of CIF submission =================================




####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2128703'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_6                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03543 Ang.
RESPONSE: The low resolution of the data.
;
_vrf_PLAT420_6                   
;
PROBLEM: D-H Bond Without Acceptor  O2W      --H2W2     .     Please Check
RESPONSE: The effect of the presence of disordered water molecules.
;
# Added during the CSD deposition process: Friday 17 December 2021 11:20 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 Ga Li O7, 2.25(H2 O)'
_chemical_formula_sum            'C18 H25.50 Ga Li O9.25'
_chemical_formula_weight         466.54

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   15.235(4)
_cell_length_b                   21.548(5)
_cell_length_c                   6.698(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2198.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1295
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      22

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.296
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.899
_oxdiff_exptl_absorpt_empirical_full_max 1.117
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            4302
_diffrn_reflns_av_unetI/netI     0.1815
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.275
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.499
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.762
_diffrn_reflns_point_group_measured_fraction_full 0.762
_reflns_number_total             1618
_reflns_number_gt                927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.400
_reflns_Friedel_fraction_max     0.480
_reflns_Friedel_fraction_full    0.480

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 158 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1618
_refine_ls_number_parameters     174
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.5000 0.3981(14) 0.442(8) 0.038(9) Uani 1 2 d S T P . .
Ga1 Ga 0.5000 0.28678(9) 0.709(6) 0.0375(6) Uani 1 2 d S T P . .
O1 O 0.5834(6) 0.3377(4) 0.566(6) 0.040(3) Uani 1 1 d . . . . .
O2 O 0.6041(5) 0.4218(4) 0.261(6) 0.037(3) Uani 1 1 d . . . . .
C1 C 0.6697(9) 0.3362(6) 0.571(6) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.7138(8) 0.3008(5) 0.724(7) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.6812 0.2787 0.8215 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8030(9) 0.2998(5) 0.725(7) 0.051(4) Uani 1 1 d . . . . .
H3 H 0.8318 0.2753 0.8230 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8535(10) 0.3321(6) 0.592(6) 0.048(4) Uani 1 1 d . . . . .
H4 H 0.9156 0.3320 0.6034 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8123(9) 0.3651(6) 0.440(6) 0.040(4) Uani 1 1 d . . . . .
H5 H 0.8462 0.3865 0.3434 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7207(9) 0.3667(5) 0.432(6) 0.031(4) Uani 1 1 d . . . . .
C7 C 0.6802(10) 0.4023(6) 0.266(6) 0.034(4) Uani 1 1 d . . . . .
O3 O 0.7354(6) 0.4122(4) 0.113(6) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.7030(9) 0.4489(5) -0.052(6) 0.047(4) Uani 1 1 d . . . . .
H8A H 0.7449 0.4471 -0.1624 0.070 Uiso 1 1 calc R U . . .
H8B H 0.6957 0.4921 -0.0086 0.070 Uiso 1 1 calc R U . . .
H8C H 0.6462 0.4324 -0.0958 0.070 Uiso 1 1 calc R U . . .
O1W O 0.5000 0.4763(6) 0.610(7) 0.059(4) Uani 1 2 d DS T P . .
H1W H 0.548(2) 0.494(3) 0.59(2) 0.089 Uiso 1 1 d D U . . .
C9 C 0.5000 0.3098(8) 0.993(6) 0.039(5) Uani 1 2 d S T P . .
H9A H 0.5000 0.3552 0.9853 0.059 Uiso 1 2 d R U P . .
H9B H 0.4452 0.2962 1.0558 0.059 Uiso 1 1 d R U . . .
C10 C 0.5000 0.2039(7) 0.591(6) 0.040(5) Uani 1 2 d S T P . .
H10A H 0.5000 0.1733 0.6996 0.060 Uiso 1 2 d R U P . .
H10B H 0.5569 0.2035 0.5234 0.060 Uiso 0.5 1 d R U P . .
O2W O 0.0000 0.4939(13) 0.392(5) 0.22(3) Uiso 0.5 2 d DS . P A 1
H2W1 H 0.0000 0.518(3) 0.293(7) 0.333 Uiso 0.5 2 d DS U P B 1
H2W2 H 0.0000 0.4550(13) 0.389(17) 0.333 Uiso 0.5 2 d DS U P C 1
O3W O 0.0000 0.4993(11) 0.668(5) 0.163(18) Uiso 0.5 2 d DS . P D 2
H3W1 H 0.0000 0.475(3) 0.766(7) 0.245 Uiso 0.5 2 d DS U P E 2
H3W2 H 0.0000 0.5382(11) 0.673(16) 0.245 Uiso 0.5 2 d DS U P F 2
O4W O 0.079(2) 0.494(2) 0.603(6) 0.19(3) Uiso 0.25 1 d D . P G 3
H4W1 H 0.039(3) 0.472(3) 0.550(13) 0.286 Uiso 0.25 1 d D U P H 3
H4W2 H 0.123(3) 0.508(4) 0.546(12) 0.286 Uiso 0.25 1 d D U P I 3
O5W O -0.050(3) 0.471(3) 0.893(6) 0.45(9) Uiso 0.25 1 d D . P J 4
H5W1 H -0.021(5) 0.450(4) 0.810(10) 0.677 Uiso 0.25 1 d D U P K 4
H5W2 H -0.098(3) 0.461(6) 0.944(13) 0.677 Uiso 0.25 1 d D U P L 4
O6W O 0.0000 0.5055(14) 0.469(7) 0.125 Uiso 0.25 2 d DS U P M 5
H6W1 H 0.0000 0.534(2) 0.553(9) 0.188 Uiso 0.25 2 d DS U P N 5
H6W2 H 0.0000 0.4673(13) 0.494(16) 0.188 Uiso 0.25 2 d DS U P O 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
Li1 O1 2.00(2) 4_655 ?
Li1 O1 2.00(2) . ?
Li1 O1W 2.03(3) . ?
Li1 O2 2.06(2) 4_655 ?
Li1 O2 2.06(2) . ?
Ga1 O1 1.935(8) . ?
Ga1 O1 1.935(8) 4_655 ?
Ga1 C10 1.952(15) . ?
Ga1 C9 1.962(15) . ?
O1 C1 1.315(14) . ?
O2 C7 1.233(15) . ?
C1 C6 1.380(17) . ?
C1 C2 1.446(19) . ?
C2 C3 1.359(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.485(17) . ?
C7 O3 1.340(14) . ?
O3 C8 1.446(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1W H1W 0.8400(17) . ?
C9 H9A 0.9801 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9799 . ?
C10 H10B 0.9800 . ?
O2W H2W1 0.8400(13) . ?
O2W H2W2 0.8400(13) . ?
O3W H3W1 0.8400(13) . ?
O3W H3W2 0.8400(13) . ?
O4W H4W1 0.8400(14) . ?
O4W H4W2 0.8400(14) . ?
O5W H5W1 0.8400(13) . ?
O5W H5W2 0.8400(14) . ?
O6W H6W1 0.8400(13) . ?
O6W H6W2 0.8400(13) . ?

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 Li1 O1 78.9(11) 4_655 . ?
O1 Li1 O1W 108.1(13) 4_655 . ?
O1 Li1 O1W 108.1(13) . . ?
O1 Li1 O2 85.1(5) 4_655 4_655 ?
O1 Li1 O2 153.4(16) . 4_655 ?
O1W Li1 O2 96.9(11) . 4_655 ?
O1 Li1 O2 153.4(16) 4_655 . ?
O1 Li1 O2 85.1(5) . . ?
O1W Li1 O2 96.9(11) . . ?
O2 Li1 O2 100.8(14) 4_655 . ?
O1 Ga1 O1 82.1(5) . 4_655 ?
O1 Ga1 C10 108.5(4) . . ?
O1 Ga1 C10 108.5(4) 4_655 . ?
O1 Ga1 C9 109.7(5) . . ?
O1 Ga1 C9 109.7(5) 4_655 . ?
C10 Ga1 C9 128.5(7) . . ?
C1 O1 Ga1 129.1(9) . . ?
C1 O1 Li1 131.4(10) . . ?
Ga1 O1 Li1 99.1(7) . . ?
C7 O2 Li1 128.8(11) . . ?
O1 C1 C6 122.4(13) . . ?
O1 C1 C2 119.7(12) . . ?
C6 C1 C2 117.9(12) . . ?
C3 C2 C1 119(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 123(2) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 118.8(14) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 119.7(14) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.5(13) . . ?
C1 C6 C7 121.1(13) . . ?
C5 C6 C7 117.4(13) . . ?
O2 C7 O3 121.3(12) . . ?
O2 C7 C6 125.7(13) . . ?
O3 C7 C6 113.0(13) . . ?
C7 O3 C8 117.0(10) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Li1 O1W H1W 107(8) . . ?
Ga1 C9 H9A 101.8 . . ?
Ga1 C9 H9B 110.0 . . ?
H9A C9 H9B 108.6 . . ?
Ga1 C10 H10A 108.5 . . ?
Ga1 C10 H10B 101.3 . . ?
H10A C10 H10B 109.8 . . ?
H2W1 O2W H2W2 127(4) . . ?
H3W1 O3W H3W2 127(4) . . ?
H4W1 O4W H4W2 126(4) . . ?
O5W O5W H5W1 58(6) 4 . ?
O5W O5W H5W2 152(8) 4 . ?
H5W1 O5W H5W2 126(4) . . ?
H6W1 O6W H6W2 127(4) . . ?

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
O1W H1W O2 0.8400(17) 2.30(9) 2.892(14) 128(10) 3_565
O4W H4W1 O4W 0.8400(14) 1.88(7) 2.40(7) 118(7) 4

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.096



####################################################################### 
# 
# 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_1A
_database_code_depnum_ccdc_archive 'CCDC 2128614'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H27 Al O9'
_chemical_formula_sum            'C27 H27 Al O9'
_chemical_formula_weight         522.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.171(3)
_cell_length_b                   13.171(3)
_cell_length_c                   8.265(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1241.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1064
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    0.137
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.971
_oxdiff_exptl_absorpt_empirical_full_max 1.044
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            2905
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.572
_diffrn_reflns_theta_max         26.940
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1766
_reflns_number_gt                1525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.3847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1766
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.6667 0.3333 0.35369(9) 0.01226(19) Uani 1 3 d S T P . .
O1 O 0.75558(9) 0.28847(9) 0.23811(12) 0.0149(2) Uani 1 1 d . . . . .
O2 O 0.62400(8) 0.20568(8) 0.50502(12) 0.0140(2) Uani 1 1 d . . . . .
O3 O 0.61513(9) 0.04974(9) 0.62239(12) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.78069(12) 0.20548(12) 0.26369(17) 0.0136(3) Uani 1 1 d . . . . .
C2 C 0.85879(13) 0.19465(13) 0.15738(18) 0.0173(3) Uani 1 1 d . . . . .
H2 H 0.8923 0.2482 0.0700 0.021 Uiso 1 1 calc R U . . .
C3 C 0.88728(13) 0.10845(14) 0.17760(19) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.9403 0.1037 0.1042 0.025 Uiso 1 1 calc R U . . .
C4 C 0.83977(14) 0.02730(14) 0.3043(2) 0.0227(4) Uani 1 1 d . . . . .
H4 H 0.8594 -0.0326 0.3163 0.027 Uiso 1 1 calc R U . . .
C5 C 0.76467(14) 0.03578(13) 0.4103(2) 0.0192(3) Uani 1 1 d . . . . .
H5 H 0.7325 -0.0185 0.4972 0.023 Uiso 1 1 calc R U . . .
C6 C 0.73410(12) 0.12355(12) 0.39308(17) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.65516(12) 0.13109(12) 0.50819(17) 0.0139(3) Uani 1 1 d . . . . .
C8 C 0.54681(13) 0.06087(13) 0.75331(18) 0.0181(3) Uani 1 1 d . . . . .
H8A H 0.4959 -0.0168 0.8031 0.022 Uiso 1 1 calc R U . . .
H8B H 0.4960 0.0899 0.7095 0.022 Uiso 1 1 calc R U . . .
C9 C 0.62789(15) 0.14483(15) 0.87910(19) 0.0242(4) Uani 1 1 d . . . . .
H9A H 0.6780 0.1158 0.9222 0.036 Uiso 1 1 calc R U . . .
H9B H 0.5816 0.1513 0.9671 0.036 Uiso 1 1 calc R U . . .
H9C H 0.6769 0.2221 0.8299 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8235(11) . ?
Al1 O1 1.8235(11) 3_665 ?
Al1 O1 1.8235(11) 2_655 ?
Al1 O2 1.9397(11) . ?
Al1 O2 1.9397(11) 2_655 ?
Al1 O2 1.9397(11) 3_665 ?
O1 C1 1.3078(17) . ?
O2 C7 1.2399(17) . ?
O3 C7 1.3236(17) . ?
O3 C8 1.4608(18) . ?
C1 C2 1.413(2) . ?
C1 C6 1.422(2) . ?
C2 C3 1.373(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(2) . ?
C8 C9 1.504(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O1 95.07(5) . 3_665 ?
O1 Al1 O1 95.07(5) . 2_655 ?
O1 Al1 O1 95.07(5) 3_665 2_655 ?
O1 Al1 O2 90.66(4) . . ?
O1 Al1 O2 90.75(4) 3_665 . ?
O1 Al1 O2 171.44(5) 2_655 . ?
O1 Al1 O2 90.74(4) . 2_655 ?
O1 Al1 O2 171.44(5) 3_665 2_655 ?
O1 Al1 O2 90.66(4) 2_655 2_655 ?
O2 Al1 O2 82.89(5) . 2_655 ?
O1 Al1 O2 171.44(5) . 3_665 ?
O1 Al1 O2 90.66(4) 3_665 3_665 ?
O1 Al1 O2 90.75(4) 2_655 3_665 ?
O2 Al1 O2 82.90(5) . 3_665 ?
O2 Al1 O2 82.90(5) 2_655 3_665 ?
C1 O1 Al1 131.14(9) . . ?
C7 O2 Al1 129.29(10) . . ?
C7 O3 C8 117.58(12) . . ?
O1 C1 C2 119.01(13) . . ?
O1 C1 C6 124.21(13) . . ?
C2 C1 C6 116.78(13) . . ?
C3 C2 C1 121.45(14) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.31(15) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.84(15) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.16(15) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 120.46(14) . . ?
C5 C6 C7 119.94(14) . . ?
C1 C6 C7 119.60(13) . . ?
O2 C7 O3 120.05(13) . . ?
O2 C7 C6 125.00(13) . . ?
O3 C7 C6 114.96(12) . . ?
O3 C8 C9 109.83(12) . . ?
O3 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Al1 O1 C1 -94.34(14) 3_665 . . . ?
O1 Al1 O1 C1 170.10(12) 2_655 . . . ?
O2 Al1 O1 C1 -3.53(12) . . . . ?
O2 Al1 O1 C1 79.37(12) 2_655 . . . ?
Al1 O1 C1 C2 -176.21(10) . . . . ?
Al1 O1 C1 C6 3.9(2) . . . . ?
O1 C1 C2 C3 -179.34(13) . . . . ?
C6 C1 C2 C3 0.6(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C4 C5 C6 C7 -179.42(14) . . . . ?
O1 C1 C6 C5 179.11(13) . . . . ?
C2 C1 C6 C5 -0.8(2) . . . . ?
O1 C1 C6 C7 -1.2(2) . . . . ?
C2 C1 C6 C7 178.89(12) . . . . ?
Al1 O2 C7 O3 -179.58(9) . . . . ?
Al1 O2 C7 C6 -0.1(2) . . . . ?
C8 O3 C7 O2 -7.74(19) . . . . ?
C8 O3 C7 C6 172.69(12) . . . . ?
C5 C6 C7 O2 179.06(14) . . . . ?
C1 C6 C7 O2 -0.6(2) . . . . ?
C5 C6 C7 O3 -1.40(19) . . . . ?
C1 C6 C7 O3 178.92(12) . . . . ?
C7 O3 C8 C9 -82.53(15) . . . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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 2076392'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 Al O9'
_chemical_formula_sum            'C24 H21 Al O9'
_chemical_formula_weight         480.39

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.280(2)
_cell_length_b                   12.680(3)
_cell_length_c                   13.008(3)
_cell_angle_alpha                107.20(5)
_cell_angle_beta                 90.44(5)
_cell_angle_gamma                93.43(5)
_cell_volume                     1144.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1583
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897),
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.904
_oxdiff_exptl_absorpt_empirical_full_max 1.092
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            12092
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.211
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.496
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4247
_reflns_number_gt                2506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0922P)²+0.0362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4247
_refine_ls_number_parameters     318
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.2368
_refine_ls_wR_factor_gt          0.1958
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.3636(2) 0.66797(13) 0.30773(11) 0.0383(4) Uani 1 1 d . . . . .
O1 O 0.2542(4) 0.7181(3) 0.4367(2) 0.0376(8) Uani 1 1 d . . . . .
O2 O 0.5703(4) 0.7744(3) 0.3587(2) 0.0379(8) Uani 1 1 d . . . . .
O3 O 0.7674(4) 0.8933(3) 0.4727(2) 0.0387(8) Uani 1 1 d . . . . .
C1 C 0.3051(6) 0.7990(4) 0.5222(3) 0.0323(11) Uani 1 1 d . . . . .
C2 C 0.1839(6) 0.8265(4) 0.6107(4) 0.0378(12) Uani 1 1 d . . . . .
H2 H 0.0679 0.7864 0.6049 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2302(7) 0.9079(4) 0.7022(4) 0.0395(12) Uani 1 1 d . . . . .
H3 H 0.1458 0.9234 0.7593 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3976(7) 0.9700(4) 0.7155(4) 0.0410(12) Uani 1 1 d . . . . .
H4 H 0.4276 1.0270 0.7805 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5188(6) 0.9469(4) 0.6324(3) 0.0354(12) Uani 1 1 d . . . . .
H5 H 0.6339 0.9882 0.6402 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4745(6) 0.8633(4) 0.5365(3) 0.0318(11) Uani 1 1 d . . . . .
C7 C 0.6041(6) 0.8395(4) 0.4487(4) 0.0315(11) Uani 1 1 d . . . . .
C8 C 0.9061(7) 0.8638(4) 0.3894(4) 0.0436(13) Uani 1 1 d . . . . .
H8A H 0.9361 0.7870 0.3784 0.065 Uiso 1 1 calc R U . . .
H8B H 1.0175 0.9129 0.4124 0.065 Uiso 1 1 calc R U . . .
H8C H 0.8573 0.8719 0.3219 0.065 Uiso 1 1 calc R U . . .
O4 O 0.2472(4) 0.7586(3) 0.2465(2) 0.0405(9) Uani 1 1 d . . . . .
O5 O 0.5121(5) 0.6193(3) 0.1807(2) 0.0425(9) Uani 1 1 d . . . . .
C9 C 0.2848(7) 0.7919(4) 0.1619(4) 0.0371(12) Uani 1 1 d . . . . .
C10 C 0.1842(7) 0.8742(4) 0.1407(4) 0.0422(13) Uani 1 1 d . . . . .
H10 H 0.0861 0.9030 0.1862 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2245(7) 0.9146(4) 0.0547(4) 0.0470(14) Uani 1 1 d . . . . .
H11 H 0.1565 0.9718 0.0429 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3652(7) 0.8711(5) -0.0147(4) 0.0489(14) Uani 1 1 d . . . . .
H12 H 0.3927 0.8990 -0.0735 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4621(8) 0.7896(5) 0.0016(4) 0.0526(15) Uani 1 1 d . . . . .
H13 H 0.5559 0.7599 -0.0468 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4266(7) 0.7478(4) 0.0892(3) 0.0396(12) Uani 1 1 d . . . . .
C15 C 0.5288(7) 0.6597(5) 0.1060(4) 0.0486(14) Uani 1 1 d . . . . .
O6A O 0.709(3) 0.653(2) 0.0581(19) 0.0585(19) Uani 0.229(9) 1 d D . P A 1
C16A C 0.881(3) 0.615(2) 0.0968(19) 0.052(2) Uani 0.229(9) 1 d D . P A 1
H16A H 0.8836 0.6365 0.1757 0.078 Uiso 0.229(9) 1 calc R U P A 1
H16B H 0.9888 0.6498 0.0722 0.078 Uiso 0.229(9) 1 calc R U P A 1
H16C H 0.8815 0.5346 0.0679 0.078 Uiso 0.229(9) 1 calc R U P A 1
O6B O 0.6439(10) 0.6152(6) 0.0263(5) 0.0585(19) Uani 0.771(9) 1 d . . P A 2
C16B C 0.7713(10) 0.5419(6) 0.0479(5) 0.052(2) Uani 0.771(9) 1 d . . P A 2
H16D H 0.8631 0.5843 0.1022 0.078 Uiso 0.771(9) 1 calc R U P A 2
H16E H 0.8331 0.5049 -0.0185 0.078 Uiso 0.771(9) 1 calc R U P A 2
H16F H 0.7047 0.4863 0.0747 0.078 Uiso 0.771(9) 1 calc R U P A 2
O7 O 0.1980(5) 0.5502(3) 0.2541(3) 0.0452(9) Uani 1 1 d . . . . .
O8 O 0.5194(5) 0.5751(3) 0.3618(2) 0.0409(9) Uani 1 1 d . . . . .
O9 O 0.6385(5) 0.4237(3) 0.3788(3) 0.0530(10) Uani 1 1 d . . . . .
C17 C 0.2093(7) 0.4438(4) 0.2429(3) 0.0374(12) Uani 1 1 d . . . . .
C18 C 0.0652(7) 0.3694(4) 0.1903(4) 0.0452(13) Uani 1 1 d . . . . .
H18 H -0.0373 0.3964 0.1627 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0683(7) 0.2585(5) 0.1776(4) 0.0485(14) Uani 1 1 d . . . . .
H19 H -0.0304 0.2098 0.1398 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2146(7) 0.2157(4) 0.2194(4) 0.0434(13) Uani 1 1 d . . . . .
H20 H 0.2150 0.1388 0.2113 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3553(7) 0.2860(4) 0.2716(3) 0.0371(12) Uani 1 1 d . . . . .
H21 H 0.4553 0.2574 0.2999 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3576(6) 0.3999(4) 0.2851(3) 0.0362(12) Uani 1 1 d . . . . .
C23 C 0.5071(7) 0.4738(4) 0.3429(3) 0.0359(12) Uani 1 1 d . . . . .
C24 C 0.7969(7) 0.4933(5) 0.4339(5) 0.0610(17) Uani 1 1 d . . . . .
H24A H 0.7549 0.5566 0.4903 0.092 Uiso 1 1 calc R U . . .
H24B H 0.8687 0.5200 0.3821 0.092 Uiso 1 1 calc R U . . .
H24C H 0.8740 0.4503 0.4664 0.092 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.817(3) . ?
Al1 O4 1.822(3) . ?
Al1 O7 1.824(4) . ?
Al1 O2 1.933(4) . ?
Al1 O5 1.946(4) . ?
Al1 O8 1.951(3) . ?
O1 C1 1.304(5) . ?
O2 C7 1.230(5) . ?
O3 C7 1.321(5) . ?
O3 C8 1.468(5) . ?
C1 C6 1.416(7) . ?
C1 C2 1.428(6) . ?
C2 C3 1.351(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.461(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O4 C9 1.315(5) . ?
O5 C15 1.229(6) . ?
C9 C10 1.400(6) . ?
C9 C14 1.430(6) . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.351(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.445(7) . ?
C15 O6B 1.350(8) . ?
C15 O6A 1.45(3) . ?
O6A C16A 1.502(18) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
O6B C16B 1.434(8) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
O7 C17 1.321(5) . ?
O8 C23 1.232(5) . ?
O9 C23 1.334(5) . ?
O9 C24 1.454(6) . ?
C17 C18 1.395(7) . ?
C17 C22 1.421(6) . ?
C18 C19 1.368(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.351(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.440(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O4 94.50(15) . . ?
O1 Al1 O7 95.21(17) . . ?
O4 Al1 O7 94.49(16) . . ?
O1 Al1 O2 90.50(16) . . ?
O4 Al1 O2 92.95(16) . . ?
O7 Al1 O2 170.24(16) . . ?
O1 Al1 O5 172.22(16) . . ?
O4 Al1 O5 90.03(15) . . ?
O7 Al1 O5 90.72(17) . . ?
O2 Al1 O5 82.95(16) . . ?
O1 Al1 O8 92.08(15) . . ?
O4 Al1 O8 171.64(17) . . ?
O7 Al1 O8 90.03(16) . . ?
O2 Al1 O8 81.83(15) . . ?
O5 Al1 O8 82.88(14) . . ?
C1 O1 Al1 130.6(3) . . ?
C7 O2 Al1 129.9(3) . . ?
C7 O3 C8 116.1(4) . . ?
O1 C1 C6 125.5(4) . . ?
O1 C1 C2 118.8(4) . . ?
C6 C1 C2 115.7(4) . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 C7 120.3(4) . . ?
C1 C6 C7 118.3(4) . . ?
O2 C7 O3 120.7(4) . . ?
O2 C7 C6 124.5(4) . . ?
O3 C7 C6 114.7(4) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O4 Al1 131.9(3) . . ?
C15 O5 Al1 128.1(3) . . ?
O4 C9 C10 119.7(4) . . ?
O4 C9 C14 122.7(4) . . ?
C10 C9 C14 117.5(4) . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 119.5(4) . . ?
C13 C14 C15 121.3(5) . . ?
C9 C14 C15 119.1(4) . . ?
O5 C15 O6B 118.8(5) . . ?
O5 C15 C14 126.6(5) . . ?
O6B C15 C14 114.4(5) . . ?
O5 C15 O6A 115.4(11) . . ?
C14 C15 O6A 113.0(11) . . ?
C15 O6A C16A 128(2) . . ?
O6A C16A H16A 109.5 . . ?
O6A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O6A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 O6B C16B 116.3(5) . . ?
O6B C16B H16D 109.5 . . ?
O6B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O6B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C17 O7 Al1 131.1(3) . . ?
C23 O8 Al1 128.7(3) . . ?
C23 O9 C24 116.8(4) . . ?
O7 C17 C18 118.9(4) . . ?
O7 C17 C22 123.8(4) . . ?
C18 C17 C22 117.2(5) . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.7(5) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.7(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.8(5) . . ?
C21 C22 C23 120.9(4) . . ?
C17 C22 C23 119.4(4) . . ?
O8 C23 O9 119.9(5) . . ?
O8 C23 C22 125.9(4) . . ?
O9 C23 C22 114.2(4) . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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 2076394'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 Al Li3 O18'
_chemical_formula_sum            'C48 H42 Al Li3 O18'
_chemical_formula_weight         954.61

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'
Li Li -0.0003 0.0001 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.879(2)
_cell_length_b                   23.291(4)
_cell_length_c                   17.296(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.41(3)
_cell_angle_gamma                90
_cell_volume                     4613.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8348
_cell_measurement_theta_min      3.556
_cell_measurement_theta_max      27.462

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.121
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.979
_oxdiff_exptl_absorpt_empirical_full_max 1.024
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31006
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.495
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9619
_reflns_number_gt                7110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+1.3319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9619
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.43309(4) 0.38439(2) 0.73625(3) 0.01304(12) Uani 1 1 d . . . . .
Li1 Li 0.3197(3) 0.48865(13) 0.78498(17) 0.0194(7) Uani 1 1 d . . . . .
Li2 Li 0.6543(3) 0.41604(13) 0.69735(18) 0.0199(7) Uani 1 1 d . . . . .
Li3 Li 0.5314(3) 0.50105(13) 0.75213(17) 0.0185(6) Uani 1 1 d . . . . .
O1 O 0.28137(10) 0.41052(5) 0.71641(6) 0.0147(3) Uani 1 1 d . . . . .
O2 O 0.38212(10) 0.32655(5) 0.65446(7) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.18255(15) 0.39007(7) 0.67021(10) 0.0148(4) Uani 1 1 d . . . . .
C2 C 0.07600(15) 0.41626(8) 0.67147(10) 0.0189(4) Uani 1 1 d . . . . .
H2 H 0.0767 0.4484 0.7054 0.023 Uiso 1 1 calc R U . . .
C3 C -0.02868(16) 0.39633(8) 0.62468(11) 0.0234(4) Uani 1 1 d . . . . .
H3 H -0.0989 0.4151 0.6265 0.028 Uiso 1 1 calc R U . . .
C4 C -0.03384(17) 0.34903(9) 0.57464(11) 0.0259(5) Uani 1 1 d . . . . .
H5A H -0.1069 0.3356 0.5426 0.031 Uiso 1 1 calc R U . . .
C5 C 0.06752(16) 0.32220(8) 0.57221(11) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.0645 0.2895 0.5388 0.028 Uiso 1 1 calc R U . . .
C6 C 0.17612(15) 0.34229(7) 0.61843(10) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.28212(16) 0.31369(7) 0.61417(10) 0.0183(4) Uani 1 1 d . . . . .
O3 O 0.26814(11) 0.27084(5) 0.56251(8) 0.0262(3) Uani 1 1 d . . . . .
C8 C 0.37252(18) 0.24147(9) 0.55606(13) 0.0354(5) Uani 1 1 d . . . . .
H8A H 0.4262 0.2692 0.5423 0.053 Uiso 1 1 calc R U . . .
H8B H 0.3516 0.2121 0.5141 0.053 Uiso 1 1 calc R U . . .
H8C H 0.4105 0.2232 0.6074 0.053 Uiso 1 1 calc R U . . .
O4 O 0.57997(10) 0.35257(5) 0.75125(6) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.40288(10) 0.33086(5) 0.81585(7) 0.0157(3) Uani 1 1 d . . . . .
C9 C 0.62157(15) 0.30265(7) 0.78264(10) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.72091(16) 0.27918(8) 0.76487(11) 0.0207(4) Uani 1 1 d . . . . .
H10 H 0.7536 0.2978 0.7270 0.025 Uiso 1 1 calc R U . . .
C11 C 0.77163(16) 0.22946(8) 0.80155(11) 0.0243(4) Uani 1 1 d . . . . .
H11 H 0.8396 0.2149 0.7893 0.029 Uiso 1 1 calc R U . . .
C12 C 0.72511(17) 0.20010(8) 0.85637(11) 0.0246(4) Uani 1 1 d . . . . .
H12 H 0.7614 0.1662 0.8820 0.029 Uiso 1 1 calc R U . . .
C13 C 0.62603(16) 0.22110(7) 0.87251(10) 0.0211(4) Uani 1 1 d . . . . .
H13 H 0.5926 0.2010 0.9088 0.025 Uiso 1 1 calc R U . . .
C14 C 0.57289(15) 0.27180(7) 0.83643(10) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.46871(15) 0.29345(7) 0.85473(10) 0.0159(4) Uani 1 1 d . . . . .
O6 O 0.44489(11) 0.26916(5) 0.91795(7) 0.0206(3) Uani 1 1 d . . . . .
C16 C 0.34246(17) 0.28861(8) 0.94073(11) 0.0249(4) Uani 1 1 d . . . . .
H16A H 0.3435 0.3306 0.9444 0.037 Uiso 1 1 calc R U . . .
H16B H 0.3425 0.2722 0.9929 0.037 Uiso 1 1 calc R U . . .
H16C H 0.2721 0.2762 0.9003 0.037 Uiso 1 1 calc R U . . .
O7 O 0.47538(10) 0.43969(5) 0.81649(6) 0.0130(2) Uani 1 1 d . . . . .
O8 O 0.29316(10) 0.46503(5) 0.88624(7) 0.0193(3) Uani 1 1 d . . . . .
C17 C 0.53659(15) 0.42927(7) 0.89314(10) 0.0139(4) Uani 1 1 d . . . . .
C18 C 0.65552(15) 0.41717(7) 0.90954(10) 0.0173(4) Uani 1 1 d . . . . .
H18 H 0.6926 0.4182 0.8672 0.021 Uiso 1 1 calc R U . . .
C19 C 0.72084(16) 0.40360(8) 0.98640(10) 0.0211(4) Uani 1 1 d . . . . .
H19 H 0.8017 0.3953 0.9962 0.025 Uiso 1 1 calc R U . . .
C20 C 0.66829(16) 0.40205(8) 1.04896(11) 0.0244(4) Uani 1 1 d . . . . .
H20 H 0.7123 0.3917 1.1014 0.029 Uiso 1 1 calc R U . . .
C21 C 0.55191(16) 0.41559(8) 1.03436(10) 0.0212(4) Uani 1 1 d . . . . .
H21 H 0.5167 0.4156 1.0777 0.025 Uiso 1 1 calc R U . . .
C22 C 0.48369(15) 0.42944(7) 0.95725(10) 0.0150(4) Uani 1 1 d . . . . .
C23 C 0.35901(15) 0.44399(7) 0.94567(10) 0.0166(4) Uani 1 1 d . . . . .
O9 O 0.32275(10) 0.43123(6) 1.01082(7) 0.0222(3) Uani 1 1 d . . . . .
C24 C 0.20328(16) 0.44573(9) 1.00747(11) 0.0248(4) Uani 1 1 d . . . . .
H24A H 0.1918 0.4872 0.9992 0.037 Uiso 1 1 calc R U . . .
H24B H 0.1865 0.4348 1.0580 0.037 Uiso 1 1 calc R U . . .
H24C H 0.1505 0.4251 0.9630 0.037 Uiso 1 1 calc R U . . .
O10 O 0.47580(10) 0.43664(5) 0.66753(6) 0.0138(3) Uani 1 1 d . . . . .
O11 O 0.62587(10) 0.38494(5) 0.58640(7) 0.0192(3) Uani 1 1 d . . . . .
C25 C 0.41441(14) 0.45171(7) 0.59274(9) 0.0141(4) Uani 1 1 d . . . . .
C26 C 0.32197(15) 0.49045(7) 0.58297(10) 0.0173(4) Uani 1 1 d . . . . .
H26 H 0.3035 0.5057 0.6290 0.021 Uiso 1 1 calc R U . . .
C27 C 0.25687(15) 0.50697(8) 0.50768(10) 0.0195(4) Uani 1 1 d . . . . .
H27 H 0.1940 0.5332 0.5025 0.023 Uiso 1 1 calc R U . . .
C28 C 0.28278(15) 0.48551(8) 0.43976(10) 0.0185(4) Uani 1 1 d . . . . .
H28 H 0.2381 0.4970 0.3880 0.022 Uiso 1 1 calc R U . . .
C29 C 0.37372(15) 0.44739(8) 0.44781(10) 0.0172(4) Uani 1 1 d . . . . .
H29 H 0.3914 0.4327 0.4011 0.021 Uiso 1 1 calc R U . . .
C30 C 0.44091(15) 0.42977(7) 0.52379(10) 0.0144(4) Uani 1 1 d . . . . .
C31 C 0.54098(15) 0.39104(7) 0.52951(10) 0.0170(4) Uani 1 1 d . . . . .
O12 O 0.52896(11) 0.36139(6) 0.46083(7) 0.0254(3) Uani 1 1 d . . . . .
C32 C 0.62745(18) 0.32701(10) 0.45593(12) 0.0349(5) Uani 1 1 d . . . . .
H32A H 0.6953 0.3519 0.4599 0.052 Uiso 1 1 calc R U . . .
H32B H 0.6089 0.3066 0.4045 0.052 Uiso 1 1 calc R U . . .
H32C H 0.6452 0.2991 0.5000 0.052 Uiso 1 1 calc R U . . .
O13 O 0.42061(10) 0.55288(5) 0.76759(7) 0.0159(3) Uani 1 1 d . . . . .
O14 O 0.18273(10) 0.53629(5) 0.72474(7) 0.0184(3) Uani 1 1 d . . . . .
C33 C 0.39380(15) 0.60708(7) 0.76134(10) 0.0148(4) Uani 1 1 d . . . . .
C34 C 0.48055(16) 0.64985(8) 0.78736(10) 0.0185(4) Uani 1 1 d . . . . .
H34 H 0.5595 0.6383 0.8082 0.022 Uiso 1 1 calc R U . . .
C35 C 0.45440(17) 0.70744(8) 0.78353(10) 0.0214(4) Uani 1 1 d . . . . .
H35 H 0.5151 0.7346 0.8024 0.026 Uiso 1 1 calc R U . . .
C36 C 0.33988(16) 0.72653(8) 0.75230(11) 0.0227(4) Uani 1 1 d . . . . .
H36 H 0.3222 0.7664 0.7497 0.027 Uiso 1 1 calc R U . . .
C37 C 0.25341(17) 0.68653(8) 0.72547(10) 0.0206(4) Uani 1 1 d . . . . .
H37 H 0.1754 0.6992 0.7036 0.025 Uiso 1 1 calc R U . . .
C38 C 0.27724(15) 0.62736(7) 0.72952(10) 0.0158(4) Uani 1 1 d . . . . .
C39 C 0.18196(15) 0.58613(8) 0.70270(10) 0.0170(4) Uani 1 1 d . . . . .
O15 O 0.08927(11) 0.60860(5) 0.64873(7) 0.0244(3) Uani 1 1 d . . . . .
C40 C -0.00939(16) 0.57071(8) 0.62065(12) 0.0273(5) Uani 1 1 d . . . . .
H40A H 0.0158 0.5359 0.5982 0.041 Uiso 1 1 calc R U . . .
H40B H -0.0697 0.5902 0.5791 0.041 Uiso 1 1 calc R U . . .
H40C H -0.0412 0.5604 0.6656 0.041 Uiso 1 1 calc R U . . .
O16 O 0.68255(10) 0.49421(5) 0.74352(7) 0.0162(3) Uani 1 1 d . . . . .
O17 O 0.81963(10) 0.39887(5) 0.75507(7) 0.0204(3) Uani 1 1 d . . . . .
C41 C 0.78080(15) 0.52106(7) 0.77262(9) 0.0153(4) Uani 1 1 d . . . . .
C42 C 0.78435(15) 0.58188(8) 0.77613(10) 0.0174(4) Uani 1 1 d . . . . .
H42 H 0.7140 0.6028 0.7560 0.021 Uiso 1 1 calc R U . . .
C43 C 0.88634(16) 0.61163(8) 0.80767(10) 0.0204(4) Uani 1 1 d . . . . .
H43 H 0.8850 0.6524 0.8089 0.024 Uiso 1 1 calc R U . . .
C44 C 0.99137(16) 0.58276(8) 0.83775(10) 0.0218(4) Uani 1 1 d . . . . .
H44 H 1.0613 0.6035 0.8600 0.026 Uiso 1 1 calc R U . . .
C45 C 0.99252(16) 0.52371(8) 0.83487(10) 0.0198(4) Uani 1 1 d . . . . .
H45 H 1.0641 0.5038 0.8552 0.024 Uiso 1 1 calc R U . . .
C46 C 0.88989(15) 0.49240(8) 0.80248(10) 0.0163(4) Uani 1 1 d . . . . .
C47 C 0.89431(15) 0.42975(8) 0.79693(10) 0.0185(4) Uani 1 1 d . . . . .
O18 O 0.99375(11) 0.40715(5) 0.84350(8) 0.0288(3) Uani 1 1 d . . . . .
C48 C 1.00602(19) 0.34585(9) 0.83731(14) 0.0399(6) Uani 1 1 d . . . . .
H48A H 0.9445 0.3265 0.8555 0.060 Uiso 1 1 calc R U . . .
H48B H 1.0826 0.3339 0.8708 0.060 Uiso 1 1 calc R U . . .
H48C H 0.9994 0.3355 0.7813 0.060 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8460(13) . ?
Al1 O4 1.8494(13) . ?
Al1 O7 1.8621(12) . ?
Al1 O10 1.8633(12) . ?
Al1 O2 1.9306(13) . ?
Al1 O5 1.9600(12) . ?
Li1 O8 1.940(3) . ?
Li1 O13 1.989(3) . ?
Li1 O14 2.016(3) . ?
Li1 O7 2.117(3) . ?
Li1 O1 2.154(3) . ?
Li2 O16 1.981(3) . ?
Li2 O17 1.993(3) . ?
Li2 O11 1.994(3) . ?
Li2 O4 2.066(3) . ?
Li2 O10 2.100(3) . ?
Li3 O16 1.848(3) . ?
Li3 O13 1.856(3) . ?
Li3 O7 2.029(3) . ?
Li3 O10 2.077(3) . ?
O1 C1 1.321(2) . ?
O2 C7 1.244(2) . ?
C1 C2 1.410(2) . ?
C1 C6 1.418(2) . ?
C2 C3 1.372(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(3) . ?
C4 H5A 0.9500 . ?
C5 C6 1.405(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.444(2) . ?
C7 O3 1.320(2) . ?
O3 C8 1.446(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O4 C9 1.322(2) . ?
O5 C15 1.242(2) . ?
C9 C10 1.407(2) . ?
C9 C14 1.415(2) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.447(2) . ?
C15 O6 1.327(2) . ?
O6 C16 1.448(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O7 C17 1.3538(19) . ?
O8 C23 1.217(2) . ?
C17 C18 1.394(2) . ?
C17 C22 1.412(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.480(2) . ?
C23 O9 1.342(2) . ?
O9 C24 1.445(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O10 C25 1.3516(19) . ?
O11 C31 1.216(2) . ?
C25 C26 1.396(2) . ?
C25 C30 1.408(2) . ?
C26 C27 1.381(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.405(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.475(2) . ?
C31 O12 1.348(2) . ?
O12 C32 1.439(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O13 C33 1.299(2) . ?
O14 C39 1.221(2) . ?
C33 C34 1.418(2) . ?
C33 C38 1.428(2) . ?
C34 C35 1.374(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.463(2) . ?
C39 O15 1.346(2) . ?
O15 C40 1.444(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O16 C41 1.302(2) . ?
O17 C47 1.219(2) . ?
C41 C42 1.418(2) . ?
C41 C46 1.427(2) . ?
C42 C43 1.376(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.403(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.464(2) . ?
C47 O18 1.347(2) . ?
O18 C48 1.442(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O4 175.07(6) . . ?
O1 Al1 O7 88.12(6) . . ?
O4 Al1 O7 96.60(6) . . ?
O1 Al1 O10 94.82(6) . . ?
O4 Al1 O10 86.82(6) . . ?
O7 Al1 O10 87.61(5) . . ?
O1 Al1 O2 89.61(6) . . ?
O4 Al1 O2 85.63(6) . . ?
O7 Al1 O2 177.19(6) . . ?
O10 Al1 O2 94.24(5) . . ?
O1 Al1 O5 89.33(6) . . ?
O4 Al1 O5 89.34(6) . . ?
O7 Al1 O5 88.85(5) . . ?
O10 Al1 O5 174.46(6) . . ?
O2 Al1 O5 89.46(5) . . ?
O8 Li1 O13 126.79(16) . . ?
O8 Li1 O14 108.68(15) . . ?
O13 Li1 O14 86.79(13) . . ?
O8 Li1 O7 87.43(12) . . ?
O13 Li1 O7 85.62(12) . . ?
O14 Li1 O7 163.64(16) . . ?
O8 Li1 O1 101.31(14) . . ?
O13 Li1 O1 126.86(15) . . ?
O14 Li1 O1 99.03(13) . . ?
O7 Li1 O1 74.28(11) . . ?
O16 Li2 O17 86.75(13) . . ?
O16 Li2 O11 133.55(17) . . ?
O17 Li2 O11 107.53(15) . . ?
O16 Li2 O4 121.51(15) . . ?
O17 Li2 O4 96.47(13) . . ?
O11 Li2 O4 101.02(14) . . ?
O16 Li2 O10 86.62(12) . . ?
O17 Li2 O10 164.82(17) . . ?
O11 Li2 O10 86.85(13) . . ?
O4 Li2 O10 75.53(11) . . ?
O16 Li3 O13 143.98(18) . . ?
O16 Li3 O7 116.79(15) . . ?
O13 Li3 O7 91.76(13) . . ?
O16 Li3 O10 90.84(13) . . ?
O13 Li3 O10 117.80(15) . . ?
O7 Li3 O10 77.80(11) . . ?
C7 O2 Al1 130.21(12) . . ?
O1 C1 C2 119.45(16) . . ?
O1 C1 C6 123.72(15) . . ?
C2 C1 C6 116.83(16) . . ?
C3 C2 C1 121.40(17) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.19(18) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.16(18) . . ?
C5 C4 H5A 120.4 . . ?
C3 C4 H5A 120.4 . . ?
C4 C5 C6 120.88(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.53(16) . . ?
C5 C6 C7 119.92(16) . . ?
C1 C6 C7 119.55(15) . . ?
O2 C7 O3 119.41(16) . . ?
O2 C7 C6 125.20(16) . . ?
O3 C7 C6 115.39(15) . . ?
C7 O3 C8 116.97(15) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O4 Al1 130.22(11) . . ?
C9 O4 Li2 131.03(13) . . ?
Al1 O4 Li2 98.63(10) . . ?
C15 O5 Al1 128.32(12) . . ?
O4 C9 C10 119.72(16) . . ?
O4 C9 C14 122.89(15) . . ?
C10 C9 C14 117.35(16) . . ?
C11 C10 C9 120.99(18) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.33(18) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.67(17) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.24(18) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 120.34(16) . . ?
C13 C14 C15 120.35(16) . . ?
C9 C14 C15 119.31(15) . . ?
O5 C15 O6 120.25(16) . . ?
O5 C15 C14 125.29(16) . . ?
O6 C15 C14 114.44(15) . . ?
C15 O6 C16 118.01(14) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O7 Al1 125.04(10) . . ?
C17 O7 Li3 119.63(13) . . ?
Al1 O7 Li3 98.11(10) . . ?
C17 O7 Li1 123.63(13) . . ?
Al1 O7 Li1 97.85(10) . . ?
Li3 O7 Li1 82.57(12) . . ?
C23 O8 Li1 130.88(15) . . ?
O7 C17 C18 119.16(15) . . ?
O7 C17 C22 122.21(15) . . ?
C18 C17 C22 118.62(15) . . ?
C19 C18 C17 121.35(16) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.08(17) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.36(16) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.78(17) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118.75(16) . . ?
C21 C22 C23 119.09(15) . . ?
C17 C22 C23 122.16(15) . . ?
O8 C23 O9 121.37(16) . . ?
O8 C23 C22 127.01(16) . . ?
O9 C23 C22 111.62(15) . . ?
C23 O9 C24 116.45(14) . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O10 Al1 127.66(10) . . ?
C25 O10 Li3 118.44(13) . . ?
Al1 O10 Li3 96.42(9) . . ?
C25 O10 Li2 123.17(13) . . ?
Al1 O10 Li2 97.02(10) . . ?
Li3 O10 Li2 83.16(12) . . ?
C31 O11 Li2 128.93(15) . . ?
O10 C25 C26 119.38(15) . . ?
O10 C25 C30 122.08(15) . . ?
C26 C25 C30 118.53(15) . . ?
C27 C26 C25 121.30(16) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 120.30(17) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.50(16) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.23(16) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 119.13(16) . . ?
C29 C30 C31 119.27(15) . . ?
C25 C30 C31 121.53(15) . . ?
O11 C31 O12 121.62(16) . . ?
O11 C31 C30 127.32(16) . . ?
O12 C31 C30 111.06(15) . . ?
C31 O12 C32 116.07(14) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O13 Li3 141.92(15) . . ?
C33 O13 Li1 126.79(14) . . ?
Li3 O13 Li1 90.66(13) . . ?
C39 O14 Li1 128.52(15) . . ?
O13 C33 C34 120.98(16) . . ?
O13 C33 C38 123.00(15) . . ?
C34 C33 C38 116.01(15) . . ?
C35 C34 C33 122.31(17) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 120.93(17) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 118.62(17) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C38 121.74(17) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 120.37(16) . . ?
C37 C38 C39 119.97(16) . . ?
C33 C38 C39 119.64(15) . . ?
O14 C39 O15 121.54(16) . . ?
O14 C39 C38 125.74(16) . . ?
O15 C39 C38 112.72(15) . . ?
C39 O15 C40 115.90(14) . . ?
O15 C40 H40A 109.5 . . ?
O15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O16 Li3 135.90(14) . . ?
C41 O16 Li2 129.50(14) . . ?
Li3 O16 Li2 92.71(14) . . ?
C47 O17 Li2 130.07(15) . . ?
O16 C41 C42 120.65(16) . . ?
O16 C41 C46 123.37(16) . . ?
C42 C41 C46 115.98(16) . . ?
C43 C42 C41 122.21(17) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 120.83(17) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.08(17) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 121.19(17) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 120.70(16) . . ?
C45 C46 C47 120.11(16) . . ?
C41 C46 C47 119.17(16) . . ?
O17 C47 O18 120.56(16) . . ?
O17 C47 C46 126.41(16) . . ?
O18 C47 C46 113.02(15) . . ?
C47 O18 C48 115.61(15) . . ?
O18 C48 H48A 109.5 . . ?
O18 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O18 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Al1 O1 C1 -171.53(14) . . . . ?
O10 Al1 O1 C1 101.02(14) . . . . ?
O2 Al1 O1 C1 6.80(14) . . . . ?
O5 Al1 O1 C1 -82.66(14) . . . . ?
Li3 Al1 O1 C1 145.67(14) . . . . ?
Li2 Al1 O1 C1 107.86(16) . . . . ?
Li1 Al1 O1 C1 175.50(18) . . . . ?
O7 Al1 O1 Li1 12.96(9) . . . . ?
O10 Al1 O1 Li1 -74.49(9) . . . . ?
O2 Al1 O1 Li1 -168.71(9) . . . . ?
O5 Al1 O1 Li1 101.83(9) . . . . ?
Li3 Al1 O1 Li1 -29.83(10) . . . . ?
Li2 Al1 O1 Li1 -67.64(13) . . . . ?
Al1 O1 C1 C2 174.49(12) . . . . ?
Li1 O1 C1 C2 -11.5(2) . . . . ?
Al1 O1 C1 C6 -5.2(2) . . . . ?
Li1 O1 C1 C6 168.81(15) . . . . ?
O1 C1 C2 C3 -179.79(16) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C4 C5 C6 C7 -179.25(17) . . . . ?
O1 C1 C6 C5 178.68(15) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
O1 C1 C6 C7 -0.5(2) . . . . ?
C2 C1 C6 C7 179.79(15) . . . . ?
Al1 O2 C7 O3 -178.07(11) . . . . ?
Al1 O2 C7 C6 2.2(3) . . . . ?
C5 C6 C7 O2 -177.29(17) . . . . ?
C1 C6 C7 O2 1.9(3) . . . . ?
C5 C6 C7 O3 2.9(2) . . . . ?
C1 C6 C7 O3 -177.89(15) . . . . ?
O2 C7 O3 C8 -0.3(2) . . . . ?
C6 C7 O3 C8 179.47(16) . . . . ?
O7 Al1 O4 C9 107.71(14) . . . . ?
O10 Al1 O4 C9 -165.07(14) . . . . ?
O2 Al1 O4 C9 -70.57(14) . . . . ?
O5 Al1 O4 C9 18.94(14) . . . . ?
Li3 Al1 O4 C9 150.56(14) . . . . ?
Li2 Al1 O4 C9 -176.36(18) . . . . ?
Li1 Al1 O4 C9 120.41(15) . . . . ?
O7 Al1 O4 Li2 -75.93(10) . . . . ?
O10 Al1 O4 Li2 11.30(10) . . . . ?
O2 Al1 O4 Li2 105.80(10) . . . . ?
O5 Al1 O4 Li2 -164.70(10) . . . . ?
Li3 Al1 O4 Li2 -33.07(11) . . . . ?
Li1 Al1 O4 Li2 -63.23(14) . . . . ?
Al1 O4 C9 C10 159.20(12) . . . . ?
Li2 O4 C9 C10 -16.0(2) . . . . ?
Al1 O4 C9 C14 -23.0(2) . . . . ?
Li2 O4 C9 C14 161.74(16) . . . . ?
O4 C9 C10 C11 174.92(16) . . . . ?
C14 C9 C10 C11 -3.0(3) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C12 C13 C14 C15 -179.58(17) . . . . ?
O4 C9 C14 C13 -175.23(15) . . . . ?
C10 C9 C14 C13 2.6(2) . . . . ?
O4 C9 C14 C15 3.9(2) . . . . ?
C10 C9 C14 C15 -178.26(15) . . . . ?
Al1 O5 C15 O6 165.71(11) . . . . ?
Al1 O5 C15 C14 -15.5(2) . . . . ?
C13 C14 C15 O5 -165.56(16) . . . . ?
C9 C14 C15 O5 15.3(3) . . . . ?
C13 C14 C15 O6 13.3(2) . . . . ?
C9 C14 C15 O6 -165.86(15) . . . . ?
O5 C15 O6 C16 -1.5(2) . . . . ?
C14 C15 O6 C16 179.61(15) . . . . ?
O1 Al1 O7 C17 128.00(13) . . . . ?
O4 Al1 O7 C17 -50.57(13) . . . . ?
O10 Al1 O7 C17 -137.10(13) . . . . ?
O5 Al1 O7 C17 38.63(13) . . . . ?
O1 Al1 O7 Li3 -96.77(10) . . . . ?
O4 Al1 O7 Li3 84.66(10) . . . . ?
O10 Al1 O7 Li3 -1.87(10) . . . . ?
O5 Al1 O7 Li3 173.86(10) . . . . ?
Li2 Al1 O7 Li3 42.67(11) . . . . ?
Li1 Al1 O7 Li3 -83.55(12) . . . . ?
O1 Al1 O7 Li1 -13.21(10) . . . . ?
O4 Al1 O7 Li1 168.21(9) . . . . ?
O10 Al1 O7 Li1 81.69(10) . . . . ?
O5 Al1 O7 Li1 -102.58(10) . . . . ?
Li3 Al1 O7 Li1 83.55(12) . . . . ?
Li2 Al1 O7 Li1 126.23(11) . . . . ?
Al1 O7 C17 C18 72.93(18) . . . . ?
Li3 O7 C17 C18 -53.7(2) . . . . ?
Li1 O7 C17 C18 -155.25(15) . . . . ?
Al1 O7 C17 C22 -106.16(16) . . . . ?
Li3 O7 C17 C22 127.17(17) . . . . ?
Li1 O7 C17 C22 25.7(2) . . . . ?
O7 C17 C18 C19 -176.97(16) . . . . ?
C22 C17 C18 C19 2.2(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 -1.8(3) . . . . ?
C19 C20 C21 C22 1.8(3) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C20 C21 C22 C23 -179.61(17) . . . . ?
O7 C17 C22 C21 177.03(15) . . . . ?
C18 C17 C22 C21 -2.1(2) . . . . ?
O7 C17 C22 C23 -3.3(2) . . . . ?
C18 C17 C22 C23 177.64(15) . . . . ?
Li1 O8 C23 O9 179.20(16) . . . . ?
Li1 O8 C23 C22 -0.6(3) . . . . ?
C21 C22 C23 O8 168.11(18) . . . . ?
C17 C22 C23 O8 -11.6(3) . . . . ?
C21 C22 C23 O9 -11.7(2) . . . . ?
C17 C22 C23 O9 168.56(15) . . . . ?
O8 C23 O9 C24 -2.2(2) . . . . ?
C22 C23 O9 C24 177.65(14) . . . . ?
O1 Al1 O10 C25 -44.08(13) . . . . ?
O4 Al1 O10 C25 131.25(13) . . . . ?
O7 Al1 O10 C25 -131.99(13) . . . . ?
O2 Al1 O10 C25 45.88(13) . . . . ?
O1 Al1 O10 Li3 89.73(10) . . . . ?
O4 Al1 O10 Li3 -94.93(10) . . . . ?
O7 Al1 O10 Li3 1.82(9) . . . . ?
O2 Al1 O10 Li3 179.69(9) . . . . ?
O1 Al1 O10 Li2 173.59(9) . . . . ?
O4 Al1 O10 Li2 -11.07(9) . . . . ?
O7 Al1 O10 Li2 85.68(10) . . . . ?
O2 Al1 O10 Li2 -96.44(10) . . . . ?
Al1 O10 C25 C26 78.36(19) . . . . ?
Li3 O10 C25 C26 -47.0(2) . . . . ?
Li2 O10 C25 C26 -148.09(16) . . . . ?
Al1 O10 C25 C30 -101.94(17) . . . . ?
Li3 O10 C25 C30 132.70(17) . . . . ?
Li2 O10 C25 C30 31.6(2) . . . . ?
O10 C25 C26 C27 -179.93(16) . . . . ?
C30 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C25 -0.1(3) . . . . ?
C28 C29 C30 C31 -177.08(16) . . . . ?
O10 C25 C30 C29 -179.81(15) . . . . ?
C26 C25 C30 C29 -0.1(2) . . . . ?
O10 C25 C30 C31 -2.9(3) . . . . ?
C26 C25 C30 C31 176.82(15) . . . . ?
Li2 O11 C31 O12 -171.72(16) . . . . ?
Li2 O11 C31 C30 8.8(3) . . . . ?
C29 C30 C31 O11 156.75(18) . . . . ?
C25 C30 C31 O11 -20.2(3) . . . . ?
C29 C30 C31 O12 -22.7(2) . . . . ?
C25 C30 C31 O12 160.34(16) . . . . ?
O11 C31 O12 C32 -6.3(3) . . . . ?
C30 C31 O12 C32 173.19(16) . . . . ?
O16 Li3 O13 C33 21.5(4) . . . . ?
O7 Li3 O13 C33 165.48(18) . . . . ?
O10 Li3 O13 C33 -117.4(2) . . . . ?
Li1 Li3 O13 C33 -170.3(2) . . . . ?
Li2 Li3 O13 C33 -106.1(7) . . . . ?
Al1 Li3 O13 C33 -159.26(17) . . . . ?
O16 Li3 O13 Li1 -168.2(3) . . . . ?
O7 Li3 O13 Li1 -24.22(13) . . . . ?
O10 Li3 O13 Li1 52.91(17) . . . . ?
Li3 O13 C33 C34 -43.2(3) . . . . ?
Li1 O13 C33 C34 148.99(16) . . . . ?
Li3 O13 C33 C38 137.7(2) . . . . ?
Li1 O13 C33 C38 -30.1(2) . . . . ?
O13 C33 C34 C35 -178.20(16) . . . . ?
C38 C33 C34 C35 1.0(2) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C36 C37 C38 C33 -0.7(3) . . . . ?
C36 C37 C38 C39 177.98(16) . . . . ?
O13 C33 C38 C37 178.98(15) . . . . ?
C34 C33 C38 C37 -0.2(2) . . . . ?
O13 C33 C38 C39 0.3(2) . . . . ?
C34 C33 C38 C39 -178.82(15) . . . . ?
Li1 O14 C39 O15 165.65(15) . . . . ?
Li1 O14 C39 C38 -13.8(3) . . . . ?
C37 C38 C39 O14 -155.73(17) . . . . ?
C33 C38 C39 O14 22.9(3) . . . . ?
C37 C38 C39 O15 24.7(2) . . . . ?
C33 C38 C39 O15 -156.63(15) . . . . ?
O14 C39 O15 C40 1.7(2) . . . . ?
C38 C39 O15 C40 -178.78(15) . . . . ?
O13 Li3 O16 C41 30.7(4) . . . . ?
O7 Li3 O16 C41 -108.1(2) . . . . ?
O10 Li3 O16 C41 175.12(15) . . . . ?
O13 Li3 O16 Li2 -164.7(3) . . . . ?
O7 Li3 O16 Li2 56.45(17) . . . . ?
O10 Li3 O16 Li2 -20.29(13) . . . . ?
Li3 O16 C41 C42 -43.1(3) . . . . ?
Li2 O16 C41 C42 157.04(16) . . . . ?
Li3 O16 C41 C46 136.96(19) . . . . ?
Li2 O16 C41 C46 -22.9(2) . . . . ?
O16 C41 C42 C43 178.95(15) . . . . ?
C46 C41 C42 C43 -1.1(2) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C44 C45 C46 C41 -0.9(3) . . . . ?
C44 C45 C46 C47 177.34(16) . . . . ?
O16 C41 C46 C45 -178.50(15) . . . . ?
C42 C41 C46 C45 1.5(2) . . . . ?
O16 C41 C46 C47 3.2(2) . . . . ?
C42 C41 C46 C47 -176.76(15) . . . . ?
Li2 O17 C47 O18 166.68(16) . . . . ?
Li2 O17 C47 C46 -14.3(3) . . . . ?
C45 C46 C47 O17 -162.39(17) . . . . ?
C41 C46 C47 O17 15.9(3) . . . . ?
C45 C46 C47 O18 16.7(2) . . . . ?
C41 C46 C47 O18 -164.97(15) . . . . ?
O17 C47 O18 C48 2.4(3) . . . . ?
C46 C47 O18 C48 -176.77(17) . . . . ?

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
C2 H2 O14 0.95 2.38 3.107(2) 133.0 .
C24 H24C O18 0.98 2.42 3.361(3) 160.2 1_455

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.051


####################################################################### 
# 
# 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_3A
_database_code_depnum_ccdc_archive 'CCDC 2076395'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C54 H54 Al Li3 O18), 3(C7 H8)'
_chemical_formula_sum            'C64.50 H66 Al Li3 O18'
_chemical_formula_weight         1176.97

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.554(2)
_cell_length_b                   12.981(2)
_cell_length_c                   19.250(3)
_cell_angle_alpha                99.50(2)
_cell_angle_beta                 92.51(2)
_cell_angle_gamma                102.89(2)
_cell_volume                     3005.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51911
_cell_measurement_theta_min      2.320
_cell_measurement_theta_max      75.596

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             1238
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.670
_oxdiff_exptl_absorpt_empirical_full_max 1.705
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66491
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10927
_reflns_number_gt                10409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.8540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00072(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10927
_refine_ls_number_parameters     808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.27607(2) 0.30892(2) 0.25551(2) 0.01807(8) Uani 1 1 d . . . . .
Li1 Li 0.36999(15) 0.15104(15) 0.16018(10) 0.0246(4) Uani 1 1 d . . . . .
Li2 Li 0.45110(15) 0.50191(15) 0.32808(10) 0.0254(4) Uani 1 1 d . . . . .
Li3 Li 0.50366(15) 0.33276(14) 0.24103(10) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.25699(6) 0.16087(6) 0.23321(4) 0.02018(15) Uani 1 1 d . . . . .
C1 C 0.18312(8) 0.08259(8) 0.25114(5) 0.0204(2) Uani 1 1 d . . . . .
C2 C 0.18099(9) -0.02438(9) 0.22046(6) 0.0244(2) Uani 1 1 d . . . . .
H2 H 0.2332 -0.0384 0.1881 0.029 Uiso 1 1 calc R U . . .
C3 C 0.10421(10) -0.10868(9) 0.23681(6) 0.0279(2) Uani 1 1 d . . . . .
H3 H 0.1050 -0.1801 0.2160 0.033 Uiso 1 1 calc R U . . .
C4 C 0.02499(10) -0.09119(9) 0.28344(6) 0.0289(2) Uani 1 1 d . . . . .
H4 H -0.0289 -0.1500 0.2931 0.035 Uiso 1 1 calc R U . . .
C5 C 0.02603(9) 0.01175(9) 0.31504(6) 0.0259(2) Uani 1 1 d . . . . .
H5 H -0.0272 0.0241 0.3470 0.031 Uiso 1 1 calc R U . . .
C6 C 0.10553(8) 0.09980(9) 0.30049(6) 0.0217(2) Uani 1 1 d . . . . .
C7 C 0.11206(8) 0.20711(9) 0.33889(5) 0.0212(2) Uani 1 1 d . . . . .
O2 O 0.18006(6) 0.28921(6) 0.33065(4) 0.02138(16) Uani 1 1 d . . . . .
O3 O 0.04055(6) 0.21543(6) 0.38661(4) 0.02635(17) Uani 1 1 d . . . . .
C8 C 0.04646(10) 0.32355(10) 0.42601(6) 0.0301(3) Uani 1 1 d . . . . .
H8A H 0.0331 0.3717 0.3934 0.036 Uiso 1 1 calc R U . . .
H8B H 0.1197 0.3539 0.4517 0.036 Uiso 1 1 calc R U . . .
C9 C -0.04077(11) 0.31206(11) 0.47710(7) 0.0365(3) Uani 1 1 d . . . . .
H9A H -0.0259 0.2649 0.5094 0.055 Uiso 1 1 calc R U . . .
H9B H -0.1126 0.2809 0.4509 0.055 Uiso 1 1 calc R U . . .
H9C H -0.0407 0.3829 0.5043 0.055 Uiso 1 1 calc R U . . .
O4 O 0.28784(6) 0.45529(6) 0.27951(4) 0.02098(15) Uani 1 1 d . . . . .
C10 C 0.20582(9) 0.50301(8) 0.28933(6) 0.0214(2) Uani 1 1 d . . . . .
C11 C 0.22322(9) 0.60310(9) 0.33509(6) 0.0260(2) Uani 1 1 d . . . . .
H11 H 0.2941 0.6360 0.3579 0.031 Uiso 1 1 calc R U . . .
C12 C 0.13843(10) 0.65361(9) 0.34703(7) 0.0311(3) Uani 1 1 d . . . . .
H12 H 0.1521 0.7210 0.3780 0.037 Uiso 1 1 calc R U . . .
C13 C 0.03270(10) 0.60799(10) 0.31468(7) 0.0325(3) Uani 1 1 d . . . . .
H13 H -0.0252 0.6432 0.3242 0.039 Uiso 1 1 calc R U . . .
C14 C 0.01391(10) 0.51148(9) 0.26901(6) 0.0285(2) Uani 1 1 d . . . . .
H14 H -0.0575 0.4801 0.2464 0.034 Uiso 1 1 calc R U . . .
C15 C 0.09918(9) 0.45849(9) 0.25526(6) 0.0230(2) Uani 1 1 d . . . . .
C16 C 0.07862(9) 0.35870(9) 0.20448(6) 0.0221(2) Uani 1 1 d . . . . .
O5 O 0.14315(6) 0.29822(6) 0.19512(4) 0.02135(16) Uani 1 1 d . . . . .
O6 O -0.01654(6) 0.33397(6) 0.16623(4) 0.02672(17) Uani 1 1 d . . . . .
C17 C -0.04121(10) 0.23431(9) 0.11460(6) 0.0294(2) Uani 1 1 d . . . . .
H17A H -0.0427 0.1721 0.1385 0.035 Uiso 1 1 calc R U . . .
H17B H 0.0151 0.2359 0.0801 0.035 Uiso 1 1 calc R U . . .
C18 C -0.15211(10) 0.22582(11) 0.07776(7) 0.0342(3) Uani 1 1 d . . . . .
H18A H -0.2076 0.2206 0.1121 0.051 Uiso 1 1 calc R U . . .
H18B H -0.1704 0.1616 0.0407 0.051 Uiso 1 1 calc R U . . .
H18C H -0.1504 0.2897 0.0565 0.051 Uiso 1 1 calc R U . . .
O7 O 0.36227(6) 0.31836(6) 0.18059(4) 0.01929(15) Uani 1 1 d . . . . .
C19 C 0.35878(8) 0.37496(8) 0.12795(6) 0.0204(2) Uani 1 1 d . . . . .
C20 C 0.40437(9) 0.48580(9) 0.14045(6) 0.0252(2) Uani 1 1 d . . . . .
H20 H 0.4331 0.5214 0.1869 0.030 Uiso 1 1 calc R U . . .
C21 C 0.40833(10) 0.54440(9) 0.08625(6) 0.0307(3) Uani 1 1 d . . . . .
H21 H 0.4406 0.6193 0.0958 0.037 Uiso 1 1 calc R U . . .
C22 C 0.36554(10) 0.49465(10) 0.01806(6) 0.0320(3) Uani 1 1 d . . . . .
H22 H 0.3701 0.5347 -0.0192 0.038 Uiso 1 1 calc R U . . .
C23 C 0.31646(9) 0.38664(9) 0.00532(6) 0.0272(2) Uani 1 1 d . . . . .
H23 H 0.2854 0.3526 -0.0409 0.033 Uiso 1 1 calc R U . . .
C24 C 0.31149(8) 0.32583(9) 0.05951(6) 0.0219(2) Uani 1 1 d . . . . .
C25 C 0.25752(9) 0.21031(9) 0.04274(5) 0.0220(2) Uani 1 1 d . . . . .
O8 O 0.27522(6) 0.14055(6) 0.07349(4) 0.02542(17) Uani 1 1 d . . . . .
O9 O 0.18250(6) 0.18779(6) -0.01313(4) 0.02627(17) Uani 1 1 d . . . . .
C26 C 0.12927(10) 0.07531(9) -0.03630(6) 0.0282(2) Uani 1 1 d . . . . .
H26A H 0.0980 0.0435 0.0038 0.034 Uiso 1 1 calc R U . . .
H26B H 0.1824 0.0348 -0.0562 0.034 Uiso 1 1 calc R U . . .
C27 C 0.03964(11) 0.07163(10) -0.09211(7) 0.0335(3) Uani 1 1 d . . . . .
H27A H -0.0118 0.1126 -0.0717 0.050 Uiso 1 1 calc R U . . .
H27B H 0.0005 -0.0031 -0.1094 0.050 Uiso 1 1 calc R U . . .
H27C H 0.0720 0.1030 -0.1315 0.050 Uiso 1 1 calc R U . . .
O10 O 0.40071(6) 0.32762(6) 0.31635(4) 0.01965(15) Uani 1 1 d . . . . .
C28 C 0.41237(8) 0.27724(9) 0.37135(5) 0.0208(2) Uani 1 1 d . . . . .
C29 C 0.43644(9) 0.17582(9) 0.35965(6) 0.0251(2) Uani 1 1 d . . . . .
H29 H 0.4432 0.1422 0.3129 0.030 Uiso 1 1 calc R U . . .
C30 C 0.45051(10) 0.12408(10) 0.41564(6) 0.0298(2) Uani 1 1 d . . . . .
H30 H 0.4673 0.0555 0.4068 0.036 Uiso 1 1 calc R U . . .
C31 C 0.44047(10) 0.17118(10) 0.48461(6) 0.0307(3) Uani 1 1 d . . . . .
H31 H 0.4513 0.1356 0.5228 0.037 Uiso 1 1 calc R U . . .
C32 C 0.41468(9) 0.26995(9) 0.49700(6) 0.0268(2) Uani 1 1 d . . . . .
H32 H 0.4063 0.3018 0.5439 0.032 Uiso 1 1 calc R U . . .
C33 C 0.40068(8) 0.32417(9) 0.44106(6) 0.0228(2) Uani 1 1 d . . . . .
C34 C 0.37823(8) 0.43216(9) 0.45705(5) 0.0234(2) Uani 1 1 d . . . . .
O11 O 0.41044(6) 0.50583(6) 0.42550(4) 0.02630(17) Uani 1 1 d . . . . .
O12 O 0.31826(6) 0.44278(6) 0.51243(4) 0.02754(17) Uani 1 1 d . . . . .
C35 C 0.29568(10) 0.54807(10) 0.53450(7) 0.0320(3) Uani 1 1 d . . . . .
H35A H 0.2558 0.5684 0.4954 0.038 Uiso 1 1 calc R U . . .
H35B H 0.3649 0.6032 0.5488 0.038 Uiso 1 1 calc R U . . .
C36 C 0.22657(11) 0.53902(12) 0.59605(7) 0.0390(3) Uani 1 1 d . . . . .
H36A H 0.2667 0.5178 0.6340 0.059 Uiso 1 1 calc R U . . .
H36B H 0.1580 0.4848 0.5809 0.059 Uiso 1 1 calc R U . . .
H36C H 0.2099 0.6086 0.6133 0.059 Uiso 1 1 calc R U . . .
O13 O 0.52197(6) 0.19966(6) 0.20040(4) 0.02298(16) Uani 1 1 d . . . . .
C37 C 0.59825(9) 0.14746(8) 0.20488(5) 0.0213(2) Uani 1 1 d . . . . .
C38 C 0.69611(9) 0.19499(9) 0.24945(6) 0.0268(2) Uani 1 1 d . . . . .
H38 H 0.7043 0.2650 0.2763 0.032 Uiso 1 1 calc R U . . .
C39 C 0.77940(9) 0.14257(10) 0.25495(6) 0.0295(2) Uani 1 1 d . . . . .
H39 H 0.8433 0.1767 0.2856 0.035 Uiso 1 1 calc R U . . .
C40 C 0.77096(10) 0.03977(10) 0.21592(6) 0.0293(2) Uani 1 1 d . . . . .
H40 H 0.8287 0.0040 0.2196 0.035 Uiso 1 1 calc R U . . .
C41 C 0.67749(9) -0.00875(9) 0.17201(6) 0.0257(2) Uani 1 1 d . . . . .
H41 H 0.6715 -0.0783 0.1451 0.031 Uiso 1 1 calc R U . . .
C42 C 0.59063(9) 0.04231(9) 0.16610(6) 0.0220(2) Uani 1 1 d . . . . .
C43 C 0.48997(9) -0.01410(8) 0.12118(6) 0.0223(2) Uani 1 1 d . . . . .
O14 O 0.40101(6) 0.00917(6) 0.12427(4) 0.02543(17) Uani 1 1 d . . . . .
O15 O 0.50337(6) -0.09814(6) 0.07432(4) 0.02776(17) Uani 1 1 d . . . . .
C44 C 0.40655(10) -0.15676(10) 0.02809(6) 0.0308(3) Uani 1 1 d . . . . .
H44A H 0.3729 -0.1065 0.0062 0.037 Uiso 1 1 calc R U . . .
H44B H 0.3516 -0.1968 0.0552 0.037 Uiso 1 1 calc R U . . .
C45 C 0.44366(10) -0.23288(9) -0.02759(6) 0.0289(2) Uani 1 1 d . . . . .
H45A H 0.4809 -0.2791 -0.0051 0.043 Uiso 1 1 calc R U . . .
H45B H 0.4944 -0.1920 -0.0559 0.043 Uiso 1 1 calc R U . . .
H45C H 0.3800 -0.2773 -0.0582 0.043 Uiso 1 1 calc R U . . .
O16 O 0.57271(6) 0.47505(6) 0.27412(4) 0.02291(16) Uani 1 1 d . . . . .
C46 C 0.64460(8) 0.53743(9) 0.24375(6) 0.0218(2) Uani 1 1 d . . . . .
C47 C 0.72008(9) 0.49428(9) 0.20192(6) 0.0257(2) Uani 1 1 d . . . . .
H47 H 0.7165 0.4195 0.1964 0.031 Uiso 1 1 calc R U . . .
C48 C 0.79824(9) 0.55700(10) 0.16908(6) 0.0284(2) Uani 1 1 d . . . . .
H48 H 0.8469 0.5250 0.1412 0.034 Uiso 1 1 calc R U . . .
C49 C 0.80650(9) 0.66765(10) 0.17659(6) 0.0295(2) Uani 1 1 d . . . . .
H49 H 0.8623 0.7115 0.1555 0.035 Uiso 1 1 calc R U . . .
C50 C 0.73303(9) 0.71196(9) 0.21476(6) 0.0272(2) Uani 1 1 d . . . . .
H50 H 0.7375 0.7868 0.2188 0.033 Uiso 1 1 calc R U . . .
C51 C 0.65083(9) 0.64946(9) 0.24825(6) 0.0232(2) Uani 1 1 d . . . . .
C52 C 0.56901(9) 0.69808(9) 0.28406(6) 0.0241(2) Uani 1 1 d . . . . .
O17 O 0.49869(6) 0.65565(6) 0.31913(4) 0.02557(17) Uani 1 1 d . . . . .
O18 O 0.57602(7) 0.79943(6) 0.27320(5) 0.03219(19) Uani 1 1 d . . . . .
C53 C 0.49242(12) 0.85170(10) 0.30044(8) 0.0382(3) Uani 1 1 d . . . . .
H53A H 0.5198 0.9305 0.3062 0.046 Uiso 1 1 calc R U . . .
H53B H 0.4761 0.8339 0.3475 0.046 Uiso 1 1 calc R U . . .
C54 C 0.38941(12) 0.81679(13) 0.25159(8) 0.0479(4) Uani 1 1 d . . . . .
H54A H 0.3356 0.8565 0.2697 0.072 Uiso 1 1 calc R U . . .
H54B H 0.3592 0.7396 0.2487 0.072 Uiso 1 1 calc R U . . .
H54C H 0.4062 0.8314 0.2044 0.072 Uiso 1 1 calc R U . . .
C55 C 0.19043(11) 0.07674(13) 0.55265(7) 0.0440(3) Uani 1 1 d . . . . .
C56 C 0.24382(11) 0.02594(14) 0.59677(8) 0.0483(4) Uani 1 1 d . . . . .
H56 H 0.2533 0.0527 0.6462 0.058 Uiso 1 1 calc R U . . .
C57 C 0.28318(12) -0.06239(14) 0.57023(9) 0.0524(4) Uani 1 1 d . . . . .
H57 H 0.3191 -0.0960 0.6014 0.063 Uiso 1 1 calc R U . . .
C58 C 0.27051(13) -0.10225(13) 0.49835(9) 0.0554(4) Uani 1 1 d . . . . .
H58 H 0.2991 -0.1619 0.4796 0.066 Uiso 1 1 calc R U . . .
C59 C 0.21514(14) -0.05348(13) 0.45381(9) 0.0547(4) Uani 1 1 d . . . . .
H59 H 0.2048 -0.0808 0.4045 0.066 Uiso 1 1 calc R U . . .
C60 C 0.17552(13) 0.03383(13) 0.48092(8) 0.0484(4) Uani 1 1 d . . . . .
H60 H 0.1371 0.0656 0.4500 0.058 Uiso 1 1 calc R U . . .
C61 C 0.15172(13) 0.17606(15) 0.58044(9) 0.0549(4) Uani 1 1 d . . . . .
H61A H 0.1800 0.2023 0.6300 0.082 Uiso 1 1 calc R U . . .
H61B H 0.0714 0.1590 0.5770 0.082 Uiso 1 1 calc R U . . .
H61C H 0.1786 0.2316 0.5524 0.082 Uiso 1 1 calc R U . . .
C62 C -0.0357(2) 0.4499(2) -0.03961(14) 0.0479(8) Uani 0.5 1 d G . P A -1
C63 C 0.0486(2) 0.42684(17) -0.00018(13) 0.0422(10) Uani 0.5 1 d G . P A -1
H63 H 0.0689 0.3604 -0.0130 0.051 Uiso 0.5 1 calc R U P A -1
C64 C 0.1033(2) 0.5010(2) 0.05796(13) 0.0563(10) Uani 0.5 1 d G . P A -1
H64 H 0.1609 0.4852 0.0849 0.068 Uiso 0.5 1 calc R U P A -1
C65 C 0.0737(3) 0.5982(2) 0.07666(15) 0.070(2) Uani 0.5 1 d G . P A -1
H65 H 0.1111 0.6489 0.1164 0.084 Uiso 0.5 1 calc R U P A -1
C66 C -0.0106(3) 0.62132(18) 0.03723(19) 0.0848(19) Uani 0.5 1 d G . P A -1
H66 H -0.0308 0.6878 0.0500 0.102 Uiso 0.5 1 calc R U P A -1
C67 C -0.0653(2) 0.5472(3) -0.02091(18) 0.0655(18) Uani 0.5 1 d G . P A -1
H67 H -0.1229 0.5630 -0.0479 0.079 Uiso 0.5 1 calc R U P A -1
C68 C -0.0982(5) 0.3725(5) -0.1026(3) 0.0619(14) Uani 0.5 1 d . . P A -1
H68A H -0.1017 0.2988 -0.0956 0.093 Uiso 0.5 1 calc R U P A -1
H68B H -0.0609 0.3849 -0.1452 0.093 Uiso 0.5 1 calc R U P A -1
H68C H -0.1726 0.3834 -0.1080 0.093 Uiso 0.5 1 calc R U P A -1


_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
Al1 O7 1.8445(8) . ?
Al1 O4 1.8505(8) . ?
Al1 O1 1.8571(8) . ?
Al1 O10 1.8587(9) . ?
Al1 O2 1.9359(9) . ?
Al1 O5 1.9567(9) . ?
Li1 O13 1.952(2) . ?
Li1 O8 1.974(2) . ?
Li1 O14 1.986(2) . ?
Li1 O1 2.050(2) . ?
Li1 O7 2.167(2) . ?
Li2 O16 1.946(2) . ?
Li2 O11 1.961(2) . ?
Li2 O17 1.990(2) . ?
Li2 O4 2.129(2) . ?
Li2 O10 2.179(2) . ?
Li3 O13 1.843(2) . ?
Li3 O16 1.849(2) . ?
Li3 O10 1.984(2) . ?
Li3 O7 2.034(2) . ?
O1 C1 1.3172(13) . ?
C1 C2 1.4103(15) . ?
C1 C6 1.4175(15) . ?
C2 C3 1.3767(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3993(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3707(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4150(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.4482(15) . ?
C7 O2 1.2456(13) . ?
C7 O3 1.3207(13) . ?
O3 C8 1.4655(14) . ?
C8 C9 1.5029(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O4 C10 1.3200(13) . ?
C10 C11 1.4109(16) . ?
C10 C15 1.4174(16) . ?
C11 C12 1.3780(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3984(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.3729(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4079(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.4529(16) . ?
C16 O5 1.2470(13) . ?
C16 O6 1.3214(14) . ?
O6 C17 1.4585(14) . ?
C17 C18 1.5076(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O7 C19 1.3507(13) . ?
C19 C20 1.4007(16) . ?
C19 C24 1.4072(15) . ?
C20 C21 1.3853(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3900(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3760(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.4039(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.4764(15) . ?
C25 O8 1.2145(13) . ?
C25 O9 1.3469(13) . ?
O9 C26 1.4496(13) . ?
C26 C27 1.5085(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O10 C28 1.3520(13) . ?
C28 C29 1.4003(16) . ?
C28 C33 1.4073(16) . ?
C29 C30 1.3853(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.3904(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.3770(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.4054(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.4768(16) . ?
C34 O11 1.2196(14) . ?
C34 O12 1.3381(13) . ?
O12 C35 1.4562(15) . ?
C35 C36 1.5036(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O13 C37 1.2981(13) . ?
C37 C38 1.4216(16) . ?
C37 C42 1.4243(15) . ?
C38 C39 1.3780(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.3983(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.3770(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.4063(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.4707(16) . ?
C43 O14 1.2215(13) . ?
C43 O15 1.3426(13) . ?
O15 C44 1.4551(14) . ?
C44 C45 1.4973(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O16 C46 1.2994(13) . ?
C46 C47 1.4195(16) . ?
C46 C51 1.4267(15) . ?
C47 C48 1.3759(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.3994(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.3704(18) . ?
C49 H49 0.9500 . ?
C50 C51 1.4129(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.4616(16) . ?
C52 O17 1.2233(14) . ?
C52 O18 1.3502(13) . ?
O18 C53 1.4441(15) . ?
C53 C54 1.501(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.389(2) . ?
C55 C56 1.392(2) . ?
C55 C61 1.503(2) . ?
C56 C57 1.379(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C62 C68 1.502(6) . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Al1 O4 95.14(4) . . ?
O7 Al1 O1 87.47(4) . . ?
O4 Al1 O1 176.99(4) . . ?
O7 Al1 O10 89.83(4) . . ?
O4 Al1 O10 87.71(4) . . ?
O1 Al1 O10 93.81(4) . . ?
O7 Al1 O2 175.99(3) . . ?
O4 Al1 O2 88.33(4) . . ?
O1 Al1 O2 89.01(4) . . ?
O10 Al1 O2 92.32(4) . . ?
O7 Al1 O5 92.01(4) . . ?
O4 Al1 O5 88.72(4) . . ?
O1 Al1 O5 89.68(4) . . ?
O10 Al1 O5 176.12(3) . . ?
O2 Al1 O5 86.05(3) . . ?
O13 Li1 O8 142.35(11) . . ?
O13 Li1 O14 88.13(8) . . ?
O8 Li1 O14 90.97(8) . . ?
O13 Li1 O1 113.95(9) . . ?
O8 Li1 O1 99.23(9) . . ?
O14 Li1 O1 119.07(10) . . ?
O13 Li1 O7 86.87(8) . . ?
O8 Li1 O7 85.20(8) . . ?
O14 Li1 O7 166.21(11) . . ?
O1 Li1 O7 74.66(7) . . ?
O16 Li2 O11 137.95(11) . . ?
O16 Li2 O17 88.03(8) . . ?
O11 Li2 O17 104.48(9) . . ?
O16 Li2 O4 120.27(10) . . ?
O11 Li2 O4 96.07(9) . . ?
O17 Li2 O4 103.35(9) . . ?
O16 Li2 O10 85.07(8) . . ?
O11 Li2 O10 86.20(8) . . ?
O17 Li2 O10 169.17(11) . . ?
O4 Li2 O10 73.23(7) . . ?
O13 Li3 O16 145.49(11) . . ?
O13 Li3 O10 113.62(10) . . ?
O16 Li3 O10 93.57(9) . . ?
O13 Li3 O7 93.89(9) . . ?
O16 Li3 O7 111.68(10) . . ?
O10 Li3 O7 81.19(7) . . ?
C1 O1 Al1 130.81(7) . . ?
C1 O1 Li1 128.56(9) . . ?
Al1 O1 Li1 100.10(6) . . ?
O1 C1 C2 118.81(10) . . ?
O1 C1 C6 123.46(10) . . ?
C2 C1 C6 117.73(10) . . ?
C3 C2 C1 120.84(11) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.29(11) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.26(10) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.68(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.13(10) . . ?
C5 C6 C7 120.16(10) . . ?
C1 C6 C7 119.62(9) . . ?
O2 C7 O3 119.23(10) . . ?
O2 C7 C6 124.90(10) . . ?
O3 C7 C6 115.86(9) . . ?
C7 O2 Al1 129.05(7) . . ?
C7 O3 C8 116.43(9) . . ?
O3 C8 C9 106.48(10) . . ?
O3 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
O3 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O4 Al1 126.15(7) . . ?
C10 O4 Li2 129.62(8) . . ?
Al1 O4 Li2 98.89(6) . . ?
O4 C10 C11 119.67(10) . . ?
O4 C10 C15 122.87(10) . . ?
C11 C10 C15 117.46(10) . . ?
C12 C11 C10 120.71(11) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.58(11) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 118.91(11) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.77(11) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 120.54(10) . . ?
C14 C15 C16 119.85(10) . . ?
C10 C15 C16 119.59(10) . . ?
O5 C16 O6 119.95(10) . . ?
O5 C16 C15 125.04(10) . . ?
O6 C16 C15 115.01(9) . . ?
C16 O5 Al1 125.80(7) . . ?
C16 O6 C17 117.11(9) . . ?
O6 C17 C18 106.64(10) . . ?
O6 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O6 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O7 Al1 129.02(6) . . ?
C19 O7 Li3 121.53(8) . . ?
Al1 O7 Li3 93.82(6) . . ?
C19 O7 Li1 122.00(8) . . ?
Al1 O7 Li1 96.36(6) . . ?
Li3 O7 Li1 81.92(8) . . ?
O7 C19 C20 120.00(10) . . ?
O7 C19 C24 122.02(9) . . ?
C20 C19 C24 117.98(10) . . ?
C21 C20 C19 121.09(11) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.66(11) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.11(11) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.11(11) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 119.94(10) . . ?
C23 C24 C25 118.69(10) . . ?
C19 C24 C25 121.37(10) . . ?
O8 C25 O9 121.49(10) . . ?
O8 C25 C24 126.74(10) . . ?
O9 C25 C24 111.77(9) . . ?
C25 O8 Li1 130.32(9) . . ?
C25 O9 C26 115.97(9) . . ?
O9 C26 C27 106.23(9) . . ?
O9 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O9 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O10 Al1 127.64(6) . . ?
C28 O10 Li3 122.02(8) . . ?
Al1 O10 Li3 95.07(6) . . ?
C28 O10 Li2 121.31(8) . . ?
Al1 O10 Li2 96.88(6) . . ?
Li3 O10 Li2 82.75(8) . . ?
O10 C28 C29 120.02(10) . . ?
O10 C28 C33 121.57(10) . . ?
C29 C28 C33 118.41(10) . . ?
C30 C29 C28 120.64(11) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.90(11) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.29(11) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.77(11) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.96(10) . . ?
C32 C33 C34 119.01(10) . . ?
C28 C33 C34 120.98(10) . . ?
O11 C34 O12 122.02(10) . . ?
O11 C34 C33 125.75(10) . . ?
O12 C34 C33 112.22(9) . . ?
C34 O11 Li2 129.78(9) . . ?
C34 O12 C35 116.52(9) . . ?
O12 C35 C36 106.38(10) . . ?
O12 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O12 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O13 Li3 135.15(9) . . ?
C37 O13 Li1 130.86(9) . . ?
Li3 O13 Li1 93.10(9) . . ?
O13 C37 C38 120.37(10) . . ?
O13 C37 C42 123.24(10) . . ?
C38 C37 C42 116.39(10) . . ?
C39 C38 C37 122.02(11) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 120.81(11) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 118.84(11) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 121.54(11) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C37 120.39(10) . . ?
C41 C42 C43 119.96(10) . . ?
C37 C42 C43 119.62(10) . . ?
O14 C43 O15 120.93(10) . . ?
O14 C43 C42 125.87(10) . . ?
O15 C43 C42 113.20(9) . . ?
C43 O14 Li1 128.18(9) . . ?
C43 O15 C44 115.67(9) . . ?
O15 C44 C45 106.86(9) . . ?
O15 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
O15 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O16 Li3 127.64(9) . . ?
C46 O16 Li2 131.70(9) . . ?
Li3 O16 Li2 93.09(9) . . ?
O16 C46 C47 120.05(10) . . ?
O16 C46 C51 123.31(10) . . ?
C47 C46 C51 116.62(10) . . ?
C48 C47 C46 122.31(11) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 120.38(11) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 119.13(11) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C51 121.82(11) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C46 119.66(10) . . ?
C50 C51 C52 120.14(10) . . ?
C46 C51 C52 120.12(10) . . ?
O17 C52 O18 120.96(10) . . ?
O17 C52 C51 126.84(10) . . ?
O18 C52 C51 112.18(10) . . ?
C52 O17 Li2 129.20(9) . . ?
C52 O18 C53 116.94(9) . . ?
O18 C53 C54 111.01(11) . . ?
O18 C53 H53A 109.4 . . ?
C54 C53 H53A 109.4 . . ?
O18 C53 H53B 109.4 . . ?
C54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 117.74(16) . . ?
C60 C55 C61 120.34(14) . . ?
C56 C55 C61 121.91(14) . . ?
C57 C56 C55 121.37(15) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 120.17(15) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C59 118.99(18) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 120.30(16) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 121.39(14) . . ?
C59 C60 H60 119.3 . . ?
C55 C60 H60 119.3 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C68 122.3(3) . . ?
C67 C62 C68 117.7(3) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Al1 O1 C1 -162.19(9) . . . . ?
O10 Al1 O1 C1 108.15(9) . . . . ?
O2 Al1 O1 C1 15.89(9) . . . . ?
O5 Al1 O1 C1 -70.16(9) . . . . ?
Li3 Al1 O1 C1 152.11(9) . . . . ?
Li1 Al1 O1 C1 -171.99(11) . . . . ?
Li2 Al1 O1 C1 120.67(9) . . . . ?
O7 Al1 O1 Li1 9.80(6) . . . . ?
O10 Al1 O1 Li1 -79.86(6) . . . . ?
O2 Al1 O1 Li1 -172.11(6) . . . . ?
O5 Al1 O1 Li1 101.83(6) . . . . ?
Li3 Al1 O1 Li1 -35.90(7) . . . . ?
Li2 Al1 O1 Li1 -67.33(9) . . . . ?
Al1 O1 C1 C2 173.49(7) . . . . ?
Li1 O1 C1 C2 3.59(15) . . . . ?
Al1 O1 C1 C6 -7.14(14) . . . . ?
Li1 O1 C1 C6 -177.04(10) . . . . ?
O1 C1 C2 C3 -179.03(10) . . . . ?
C6 C1 C2 C3 1.57(15) . . . . ?
C1 C2 C3 C4 0.92(17) . . . . ?
C2 C3 C4 C5 -1.99(17) . . . . ?
C3 C4 C5 C6 0.51(17) . . . . ?
C4 C5 C6 C1 2.00(16) . . . . ?
C4 C5 C6 C7 -174.43(10) . . . . ?
O1 C1 C6 C5 177.63(9) . . . . ?
C2 C1 C6 C5 -3.00(15) . . . . ?
O1 C1 C6 C7 -5.91(15) . . . . ?
C2 C1 C6 C7 173.46(9) . . . . ?
C5 C6 C7 O2 178.85(10) . . . . ?
C1 C6 C7 O2 2.40(16) . . . . ?
C5 C6 C7 O3 0.01(14) . . . . ?
C1 C6 C7 O3 -176.45(9) . . . . ?
O3 C7 O2 Al1 -167.67(7) . . . . ?
C6 C7 O2 Al1 13.52(15) . . . . ?
O2 C7 O3 C8 0.91(14) . . . . ?
C6 C7 O3 C8 179.82(9) . . . . ?
C7 O3 C8 C9 -179.20(10) . . . . ?
O7 Al1 O4 C10 129.06(8) . . . . ?
O10 Al1 O4 C10 -141.31(8) . . . . ?
O2 Al1 O4 C10 -48.93(8) . . . . ?
O5 Al1 O4 C10 37.16(8) . . . . ?
Li3 Al1 O4 C10 174.90(9) . . . . ?
Li1 Al1 O4 C10 137.73(9) . . . . ?
Li2 Al1 O4 C10 -156.03(11) . . . . ?
O7 Al1 O4 Li2 -74.91(6) . . . . ?
O10 Al1 O4 Li2 14.72(6) . . . . ?
O2 Al1 O4 Li2 107.10(6) . . . . ?
O5 Al1 O4 Li2 -166.81(6) . . . . ?
Li3 Al1 O4 Li2 -29.08(7) . . . . ?
Li1 Al1 O4 Li2 -66.24(9) . . . . ?
Al1 O4 C10 C11 152.49(8) . . . . ?
Li2 O4 C10 C11 3.90(15) . . . . ?
Al1 O4 C10 C15 -27.97(14) . . . . ?
Li2 O4 C10 C15 -176.56(10) . . . . ?
O4 C10 C11 C12 -178.96(10) . . . . ?
C15 C10 C11 C12 1.48(16) . . . . ?
C10 C11 C12 C13 0.13(18) . . . . ?
C11 C12 C13 C14 -1.18(19) . . . . ?
C12 C13 C14 C15 0.56(18) . . . . ?
C13 C14 C15 C10 1.09(17) . . . . ?
C13 C14 C15 C16 -177.40(11) . . . . ?
O4 C10 C15 C14 178.38(10) . . . . ?
C11 C10 C15 C14 -2.08(15) . . . . ?
O4 C10 C15 C16 -3.13(16) . . . . ?
C11 C10 C15 C16 176.42(9) . . . . ?
C14 C15 C16 O5 -170.06(10) . . . . ?
C10 C15 C16 O5 11.43(16) . . . . ?
C14 C15 C16 O6 10.40(15) . . . . ?
C10 C15 C16 O6 -168.11(9) . . . . ?
O6 C16 O5 Al1 -169.97(7) . . . . ?
C15 C16 O5 Al1 10.51(15) . . . . ?
O5 C16 O6 C17 0.61(14) . . . . ?
C15 C16 O6 C17 -179.83(9) . . . . ?
C16 O6 C17 C18 -179.16(9) . . . . ?
O4 Al1 O7 C19 -46.72(9) . . . . ?
O1 Al1 O7 C19 131.76(9) . . . . ?
O10 Al1 O7 C19 -134.41(8) . . . . ?
O5 Al1 O7 C19 42.18(9) . . . . ?
Li3 Al1 O7 C19 -136.78(11) . . . . ?
Li1 Al1 O7 C19 140.94(11) . . . . ?
Li2 Al1 O7 C19 -89.18(9) . . . . ?
O4 Al1 O7 Li3 90.06(6) . . . . ?
O1 Al1 O7 Li3 -91.46(6) . . . . ?
O10 Al1 O7 Li3 2.37(6) . . . . ?
O5 Al1 O7 Li3 178.95(6) . . . . ?
Li1 Al1 O7 Li3 -82.28(8) . . . . ?
Li2 Al1 O7 Li3 47.60(7) . . . . ?
O4 Al1 O7 Li1 172.34(6) . . . . ?
O1 Al1 O7 Li1 -9.18(6) . . . . ?
O10 Al1 O7 Li1 84.65(6) . . . . ?
O5 Al1 O7 Li1 -98.77(6) . . . . ?
Li3 Al1 O7 Li1 82.28(8) . . . . ?
Li2 Al1 O7 Li1 129.88(7) . . . . ?
Al1 O7 C19 C20 77.88(12) . . . . ?
Li3 O7 C19 C20 -48.83(13) . . . . ?
Li1 O7 C19 C20 -149.72(10) . . . . ?
Al1 O7 C19 C24 -102.96(11) . . . . ?
Li3 O7 C19 C24 130.34(11) . . . . ?
Li1 O7 C19 C24 29.45(14) . . . . ?
O7 C19 C20 C21 175.69(10) . . . . ?
C24 C19 C20 C21 -3.51(16) . . . . ?
C19 C20 C21 C22 0.93(18) . . . . ?
C20 C21 C22 C23 1.67(19) . . . . ?
C21 C22 C23 C24 -1.60(19) . . . . ?
C22 C23 C24 C19 -1.05(17) . . . . ?
C22 C23 C24 C25 179.83(11) . . . . ?
O7 C19 C24 C23 -175.64(9) . . . . ?
C20 C19 C24 C23 3.54(15) . . . . ?
O7 C19 C24 C25 3.46(15) . . . . ?
C20 C19 C24 C25 -177.36(10) . . . . ?
C23 C24 C25 O8 154.28(11) . . . . ?
C19 C24 C25 O8 -24.83(17) . . . . ?
C23 C24 C25 O9 -25.63(14) . . . . ?
C19 C24 C25 O9 155.26(10) . . . . ?
O9 C25 O8 Li1 -174.49(10) . . . . ?
C24 C25 O8 Li1 5.61(18) . . . . ?
O8 C25 O9 C26 -3.27(15) . . . . ?
C24 C25 O9 C26 176.65(9) . . . . ?
C25 O9 C26 C27 172.67(9) . . . . ?
O7 Al1 O10 C28 -140.21(8) . . . . ?
O4 Al1 O10 C28 124.64(9) . . . . ?
O1 Al1 O10 C28 -52.76(9) . . . . ?
O2 Al1 O10 C28 36.40(9) . . . . ?
Li3 Al1 O10 C28 -137.78(11) . . . . ?
Li1 Al1 O10 C28 -94.38(9) . . . . ?
Li2 Al1 O10 C28 138.94(11) . . . . ?
O7 Al1 O10 Li3 -2.43(6) . . . . ?
O4 Al1 O10 Li3 -97.58(6) . . . . ?
O1 Al1 O10 Li3 85.02(6) . . . . ?
O2 Al1 O10 Li3 174.18(6) . . . . ?
Li1 Al1 O10 Li3 43.39(7) . . . . ?
Li2 Al1 O10 Li3 -83.28(8) . . . . ?
O7 Al1 O10 Li2 80.85(6) . . . . ?
O4 Al1 O10 Li2 -14.30(6) . . . . ?
O1 Al1 O10 Li2 168.30(6) . . . . ?
O2 Al1 O10 Li2 -102.54(6) . . . . ?
Li3 Al1 O10 Li2 83.28(8) . . . . ?
Li1 Al1 O10 Li2 126.68(7) . . . . ?
Al1 O10 C28 C29 83.60(11) . . . . ?
Li3 O10 C28 C29 -44.26(14) . . . . ?
Li2 O10 C28 C29 -146.16(10) . . . . ?
Al1 O10 C28 C33 -96.27(11) . . . . ?
Li3 O10 C28 C33 135.87(10) . . . . ?
Li2 O10 C28 C33 33.98(13) . . . . ?
O10 C28 C29 C30 178.86(10) . . . . ?
C33 C28 C29 C30 -1.26(16) . . . . ?
C28 C29 C30 C31 0.38(18) . . . . ?
C29 C30 C31 C32 0.90(18) . . . . ?
C30 C31 C32 C33 -1.28(17) . . . . ?
C31 C32 C33 C28 0.38(16) . . . . ?
C31 C32 C33 C34 -177.14(10) . . . . ?
O10 C28 C33 C32 -179.24(9) . . . . ?
C29 C28 C33 C32 0.89(15) . . . . ?
O10 C28 C33 C34 -1.77(15) . . . . ?
C29 C28 C33 C34 178.36(9) . . . . ?
C32 C33 C34 O11 145.23(11) . . . . ?
C28 C33 C34 O11 -32.26(16) . . . . ?
C32 C33 C34 O12 -33.69(13) . . . . ?
C28 C33 C34 O12 148.82(10) . . . . ?
O12 C34 O11 Li2 -155.77(10) . . . . ?
C33 C34 O11 Li2 25.40(17) . . . . ?
O11 C34 O12 C35 -1.60(15) . . . . ?
C33 C34 O12 C35 177.37(9) . . . . ?
C34 O12 C35 C36 179.16(9) . . . . ?
O16 Li3 O13 C37 34.8(3) . . . . ?
O10 Li3 O13 C37 -104.26(13) . . . . ?
O7 Li3 O13 C37 173.66(9) . . . . ?
Li2 Li3 O13 C37 -90.7(4) . . . . ?
Li1 Li3 O13 C37 -169.58(14) . . . . ?
Al1 Li3 O13 C37 -147.16(10) . . . . ?
O16 Li3 O13 Li1 -155.57(19) . . . . ?
O10 Li3 O13 Li1 65.32(11) . . . . ?
O7 Li3 O13 Li1 -16.76(9) . . . . ?
Li2 Li3 O13 Li1 78.9(4) . . . . ?
Al1 Li3 O13 Li1 22.42(9) . . . . ?
Li3 O13 C37 C38 -0.61(17) . . . . ?
Li1 O13 C37 C38 -166.79(10) . . . . ?
Li3 O13 C37 C42 -179.88(11) . . . . ?
Li1 O13 C37 C42 13.94(16) . . . . ?
O13 C37 C38 C39 -179.23(10) . . . . ?
C42 C37 C38 C39 0.09(16) . . . . ?
C37 C38 C39 C40 0.56(18) . . . . ?
C38 C39 C40 C41 -0.35(18) . . . . ?
C39 C40 C41 C42 -0.50(17) . . . . ?
C40 C41 C42 C37 1.17(16) . . . . ?
C40 C41 C42 C43 -177.14(10) . . . . ?
O13 C37 C42 C41 178.37(10) . . . . ?
C38 C37 C42 C41 -0.93(15) . . . . ?
O13 C37 C42 C43 -3.31(15) . . . . ?
C38 C37 C42 C43 177.39(9) . . . . ?
C41 C42 C43 O14 161.45(11) . . . . ?
C37 C42 C43 O14 -16.87(16) . . . . ?
C41 C42 C43 O15 -18.04(14) . . . . ?
C37 C42 C43 O15 163.64(9) . . . . ?
O15 C43 O14 Li1 -155.55(10) . . . . ?
C42 C43 O14 Li1 25.00(17) . . . . ?
O14 C43 O15 C44 0.82(15) . . . . ?
C42 C43 O15 C44 -179.67(9) . . . . ?
C43 O15 C44 C45 169.96(9) . . . . ?
O13 Li3 O16 C46 45.6(2) . . . . ?
O10 Li3 O16 C46 -171.35(8) . . . . ?
O7 Li3 O16 C46 -89.41(12) . . . . ?
O13 Li3 O16 Li2 -162.41(19) . . . . ?
O10 Li3 O16 Li2 -19.34(9) . . . . ?
O7 Li3 O16 Li2 62.59(10) . . . . ?
Li3 O16 C46 C47 -33.35(15) . . . . ?
Li2 O16 C46 C47 -174.46(10) . . . . ?
Li3 O16 C46 C51 144.80(11) . . . . ?
Li2 O16 C46 C51 3.69(17) . . . . ?
O16 C46 C47 C48 -179.53(10) . . . . ?
C51 C46 C47 C48 2.20(16) . . . . ?
C46 C47 C48 C49 0.59(17) . . . . ?
C47 C48 C49 C50 -2.53(17) . . . . ?
C48 C49 C50 C51 1.62(17) . . . . ?
C49 C50 C51 C46 1.24(16) . . . . ?
C49 C50 C51 C52 -175.47(10) . . . . ?
O16 C46 C51 C50 178.73(10) . . . . ?
C47 C46 C51 C50 -3.06(15) . . . . ?
O16 C46 C51 C52 -4.57(16) . . . . ?
C47 C46 C51 C52 173.64(10) . . . . ?
C50 C51 C52 O17 -174.45(11) . . . . ?
C46 C51 C52 O17 8.86(17) . . . . ?
C50 C51 C52 O18 7.14(14) . . . . ?
C46 C51 C52 O18 -169.54(9) . . . . ?
O18 C52 O17 Li2 166.82(10) . . . . ?
C51 C52 O17 Li2 -11.46(18) . . . . ?
O17 C52 O18 C53 -4.31(16) . . . . ?
C51 C52 O18 C53 174.21(10) . . . . ?
C52 O18 C53 C54 -80.65(13) . . . . ?
C60 C55 C56 C57 1.6(2) . . . . ?
C61 C55 C56 C57 -177.14(13) . . . . ?
C55 C56 C57 C58 0.3(2) . . . . ?
C56 C57 C58 C59 -1.6(2) . . . . ?
C57 C58 C59 C60 1.1(2) . . . . ?
C58 C59 C60 C55 0.9(2) . . . . ?
C56 C55 C60 C59 -2.2(2) . . . . ?
C61 C55 C60 C59 176.60(14) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C68 C62 C63 C64 -179.5(5) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C68 C62 C67 C66 179.5(4) . . . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.036


