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#$Date: 2025-03-04 20:12:25 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133996
loop_
_publ_author_name
'Ould, Darren M. C.'
'Penrod, Megan E.'
'McConnell, Jessica B.'
'Zabara, Mohammed A.'
'Berge, Astrid H.'
'O'Keefe, Christopher A'
'Bond, Andrew D.'
'Menkin, Svetlana'
'Grey, Clare P.'
'Wright, Dominic S.'
_publ_section_title
;
 Borates vs. aluminates: comparing the anion for lithium-ion
 batteries.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              129
_journal_page_last               132
_journal_paper_doi               10.1039/d4cc04812a
_journal_volume                  61
_journal_year                    2024
_chemical_formula_moiety         'C16 H14 Al F24 Li O6'
_chemical_formula_sum            'C16 H14 Al F24 Li O6'
_chemical_formula_weight         792.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-06-04 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                78.701(3)
_cell_angle_beta                 73.361(3)
_cell_angle_gamma                79.766(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1045(6)
_cell_length_b                   10.3479(6)
_cell_length_c                   15.5279(9)
_cell_measurement_reflns_used    5934
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.95
_cell_measurement_theta_min      3.01
_cell_volume                     1512.65(16)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22760
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.368
_diffrn_reflns_theta_min         3.006
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1395P)²+0.9813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4090
_reflns_number_total             5486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04812a2.cif
_cod_data_source_block           DW_B1_0553
_cod_depositor_comments
'Adding full bibliography for 7133996--7133998.cif.'
_cod_database_code               7133996
_cambridge_user_name             'Darren Ould'
_cambridge_user_crsid            dmo33
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             EXP306
_cambridge_data_id               DW_B1_0553
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.709
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.30984(10) 0.65600(8) 0.75080(7) 0.0453(3) Uani 1 1 d . . . . .
Li1 Li 0.0488(6) 0.8075(6) 0.7782(5) 0.0586(14) Uani 1 1 d . . . . .
F1 F 0.0746(5) 0.4403(4) 0.7421(3) 0.1394(16) Uani 1 1 d . U . . .
F2 F -0.0789(3) 0.5939(4) 0.7058(3) 0.1197(12) Uani 1 1 d . U . . .
F3 F 0.0268(4) 0.4573(4) 0.6150(3) 0.1291(14) Uani 1 1 d . U . . .
F4 F 0.2367(5) 0.7821(5) 0.5162(3) 0.1290(14) Uani 1 1 d . U . . .
F5 F 0.0185(4) 0.8032(4) 0.5789(3) 0.1212(13) Uani 1 1 d . U . . .
F6 F 0.1081(5) 0.6617(5) 0.4887(3) 0.1297(14) Uani 1 1 d . U . . .
F7 F 0.1058(5) 0.7617(6) 1.0701(2) 0.1536(19) Uani 1 1 d . U . . .
F8 F 0.0601(7) 0.6311(6) 0.9946(4) 0.181(2) Uani 1 1 d . U . . .
F9 F -0.0051(3) 0.8362(5) 0.9700(3) 0.1310(15) Uani 1 1 d . U . . .
F10 F 0.4070(4) 0.8967(5) 0.8481(3) 0.1325(15) Uani 1 1 d . U . . .
F11 F 0.3088(5) 0.9054(5) 0.9875(3) 0.1359(15) Uani 1 1 d . U . . .
F12 F 0.2028(5) 0.9954(3) 0.8873(3) 0.1285(14) Uani 1 1 d . U . . .
F13 F 0.4903(5) 0.9789(3) 0.6525(3) 0.1297(14) Uani 1 1 d . U . . .
F14 F 0.6747(4) 0.8524(4) 0.6607(3) 0.1185(12) Uani 1 1 d . U . . .
F15 F 0.6477(4) 0.9559(4) 0.5330(3) 0.1192(12) Uani 1 1 d . U . . .
F16 F 0.5605(5) 0.5830(4) 0.5383(3) 0.1390(16) Uani 1 1 d . U . . .
F17 F 0.6800(6) 0.7354(5) 0.4620(3) 0.160(2) Uani 1 1 d . U . . .
F18 F 0.7247(4) 0.6237(4) 0.5835(3) 0.1372(15) Uani 1 1 d . U . . .
F19 F 0.5659(6) 0.5179(6) 0.8701(4) 0.173(2) Uani 1 1 d . U . . .
F20 F 0.6731(4) 0.3258(6) 0.8380(3) 0.1531(19) Uani 1 1 d . U . . .
F21 F 0.4816(6) 0.3463(7) 0.9354(3) 0.179(2) Uani 1 1 d . U . . .
F22 F 0.5698(7) 0.2070(5) 0.7412(6) 0.220(3) Uani 1 1 d . U . . .
F23 F 0.3954(8) 0.3079(8) 0.6991(6) 0.255(4) Uani 1 1 d . U . . .
F24 F 0.3644(8) 0.2285(5) 0.8375(8) 0.250(4) Uani 1 1 d . U . . .
O1 O 0.1744(3) 0.6793(2) 0.69742(18) 0.0545(6) Uani 1 1 d . . . . .
O2 O 0.2114(2) 0.7529(2) 0.83316(16) 0.0528(6) Uani 1 1 d . . . . .
O3 O 0.4599(3) 0.7102(3) 0.6834(2) 0.0685(7) Uani 1 1 d . . . . .
O4 O 0.3536(3) 0.4977(2) 0.8023(2) 0.0694(8) Uani 1 1 d . . . . .
O11 O -0.1509(3) 0.8234(3) 0.8191(2) 0.0774(8) Uani 1 1 d . . . . .
O12 O 0.0192(3) 0.9955(3) 0.7359(2) 0.0748(8) Uani 1 1 d . . . . .
C1 C 0.1583(4) 0.6140(4) 0.6318(3) 0.0630(10) Uani 1 1 d . . . . .
H1A H 0.247627 0.556735 0.609123 0.076 Uiso 1 1 calc R U . . .
C2 C 0.0446(6) 0.5263(5) 0.6729(4) 0.0879(15) Uani 1 1 d . . . . .
C3 C 0.1293(6) 0.7151(5) 0.5540(4) 0.0841(14) Uani 1 1 d . . . . .
C4 C 0.2318(4) 0.7620(4) 0.9163(3) 0.0623(9) Uani 1 1 d . . . . .
H4A H 0.303598 0.687101 0.930313 0.075 Uiso 1 1 calc R U . . .
C5 C 0.0989(7) 0.7463(8) 0.9892(4) 0.1003(18) Uani 1 1 d . . . . .
C6 C 0.2871(6) 0.8913(6) 0.9101(4) 0.0848(14) Uani 1 1 d . . . . .
C7 C 0.5188(4) 0.7774(4) 0.6002(3) 0.0619(9) Uani 1 1 d . . . . .
H7A H 0.444571 0.815040 0.567966 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5859(5) 0.8889(5) 0.6116(4) 0.0792(12) Uani 1 1 d . . . . .
C9 C 0.6238(7) 0.6788(6) 0.5458(4) 0.0907(16) Uani 1 1 d . . . . .
C10 C 0.4781(5) 0.4157(4) 0.7830(3) 0.0661(10) Uani 1 1 d . . . . .
H10A H 0.540461 0.461207 0.727347 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5468(6) 0.3972(7) 0.8585(5) 0.1022(18) Uani 1 1 d . . . . .
C12 C 0.4550(10) 0.2896(7) 0.7610(8) 0.148(4) Uani 1 1 d . . . . .
C13 C -0.2372(7) 0.7370(8) 0.8845(5) 0.121(2) Uani 1 1 d . . . . .
H13A H -0.319379 0.732974 0.863991 0.181 Uiso 1 1 calc R U . . .
H13B H -0.266747 0.770241 0.942833 0.181 Uiso 1 1 calc R U . . .
H13C H -0.185235 0.647817 0.891758 0.181 Uiso 1 1 calc R U . . .
C14 C -0.2082(5) 0.9589(5) 0.8130(4) 0.0834(14) Uani 1 1 d . . . . .
H14A H -0.214181 0.992047 0.869818 0.100 Uiso 1 1 calc R U . . .
H14B H -0.303562 0.968758 0.805181 0.100 Uiso 1 1 calc R U . . .
C15 C -0.1223(5) 1.0354(5) 0.7371(5) 0.0959(17) Uani 1 1 d . . . . .
H15A H -0.138357 1.021745 0.679689 0.115 Uiso 1 1 calc R U . . .
H15B H -0.146915 1.131138 0.742048 0.115 Uiso 1 1 calc R U . . .
C16 C 0.1136(7) 1.0789(6) 0.6732(6) 0.121(2) Uani 1 1 d . . . . .
H16A H 0.078620 1.172075 0.679455 0.182 Uiso 1 1 calc R U . . .
H16B H 0.121928 1.065446 0.610985 0.182 Uiso 1 1 calc R U . . .
H16C H 0.205220 1.056427 0.685914 0.182 Uiso 1 1 calc R U . . .
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'
F F 0.0727 0.0534 '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'
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
O3 Al1 O4 106.85(14) . . ?
O3 Al1 O2 116.58(15) . . ?
O4 Al1 O2 109.68(14) . . ?
O3 Al1 O1 114.56(15) . . ?
O4 Al1 O1 116.87(14) . . ?
O2 Al1 O1 92.08(11) . . ?
O3 Al1 Li1 125.03(17) . . ?
O4 Al1 Li1 128.00(17) . . ?
O2 Al1 Li1 45.91(16) . . ?
O1 Al1 Li1 46.36(16) . . ?
O11 Li1 O12 84.6(3) . . ?
O11 Li1 O2 137.7(4) . . ?
O12 Li1 O2 113.4(3) . . ?
O11 Li1 O1 126.6(4) . . ?
O12 Li1 O1 122.0(4) . . ?
O2 Li1 O1 77.4(2) . . ?
O11 Li1 Al1 151.4(3) . . ?
O12 Li1 Al1 123.8(3) . . ?
O2 Li1 Al1 38.67(12) . . ?
O1 Li1 Al1 38.88(12) . . ?
C1 O1 Al1 129.9(2) . . ?
C1 O1 Li1 134.7(3) . . ?
Al1 O1 Li1 94.8(2) . . ?
C4 O2 Al1 129.6(2) . . ?
C4 O2 Li1 133.7(3) . . ?
Al1 O2 Li1 95.4(2) . . ?
C7 O3 Al1 143.9(3) . . ?
C10 O4 Al1 128.9(3) . . ?
C14 O11 C13 114.2(5) . . ?
C14 O11 Li1 110.3(3) . . ?
C13 O11 Li1 129.4(4) . . ?
C15 O12 C16 114.9(4) . . ?
C15 O12 Li1 109.9(3) . . ?
C16 O12 Li1 129.2(4) . . ?
O1 C1 C3 108.8(3) . . ?
O1 C1 C2 110.0(4) . . ?
C3 C1 C2 112.4(4) . . ?
O1 C1 H1A 108.5 . . ?
C3 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
F3 C2 F1 107.4(5) . . ?
F3 C2 F2 106.4(4) . . ?
F1 C2 F2 106.4(6) . . ?
F3 C2 C1 113.4(5) . . ?
F1 C2 C1 109.9(4) . . ?
F2 C2 C1 113.0(4) . . ?
F4 C3 F5 107.1(5) . . ?
F4 C3 F6 106.7(5) . . ?
F5 C3 F6 106.5(4) . . ?
F4 C3 C1 109.9(4) . . ?
F5 C3 C1 113.1(5) . . ?
F6 C3 C1 113.2(4) . . ?
O2 C4 C5 109.4(4) . . ?
O2 C4 C6 109.8(4) . . ?
C5 C4 C6 113.2(4) . . ?
O2 C4 H4A 108.1 . . ?
C5 C4 H4A 108.1 . . ?
C6 C4 H4A 108.1 . . ?
F8 C5 F7 109.3(6) . . ?
F8 C5 F9 105.8(6) . . ?
F7 C5 F9 105.9(6) . . ?
F8 C5 C4 110.6(5) . . ?
F7 C5 C4 113.8(5) . . ?
F9 C5 C4 111.1(5) . . ?
F12 C6 F10 107.0(5) . . ?
F12 C6 F11 107.1(4) . . ?
F10 C6 F11 107.0(5) . . ?
F12 C6 C4 112.5(4) . . ?
F10 C6 C4 110.4(4) . . ?
F11 C6 C4 112.5(5) . . ?
O3 C7 C8 109.8(4) . . ?
O3 C7 C9 108.0(4) . . ?
C8 C7 C9 111.9(4) . . ?
O3 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C9 C7 H7A 109.0 . . ?
F14 C8 F15 108.6(5) . . ?
F14 C8 F13 106.0(5) . . ?
F15 C8 F13 104.3(4) . . ?
F14 C8 C7 114.2(4) . . ?
F15 C8 C7 112.6(4) . . ?
F13 C8 C7 110.5(4) . . ?
F18 C9 F16 107.4(6) . . ?
F18 C9 F17 108.2(6) . . ?
F16 C9 F17 106.8(5) . . ?
F18 C9 C7 113.2(4) . . ?
F16 C9 C7 109.5(5) . . ?
F17 C9 C7 111.6(5) . . ?
O4 C10 C12 109.8(5) . . ?
O4 C10 C11 110.4(4) . . ?
C12 C10 C11 113.9(5) . . ?
O4 C10 H10A 107.5 . . ?
C12 C10 H10A 107.5 . . ?
C11 C10 H10A 107.5 . . ?
F21 C11 F20 107.6(6) . . ?
F21 C11 F19 104.7(7) . . ?
F20 C11 F19 107.1(6) . . ?
F21 C11 C10 117.1(6) . . ?
F20 C11 C10 111.3(6) . . ?
F19 C11 C10 108.3(5) . . ?
F23 C12 F22 109.8(8) . . ?
F23 C12 F24 105.5(9) . . ?
F22 C12 F24 108.0(8) . . ?
F23 C12 C10 112.6(7) . . ?
F22 C12 C10 113.0(7) . . ?
F24 C12 C10 107.5(8) . . ?
O11 C13 H13A 109.5 . . ?
O11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O11 C14 C15 109.8(4) . . ?
O11 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
O11 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O12 C15 C14 109.6(4) . . ?
O12 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
O12 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O12 C16 H16A 109.5 . . ?
O12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 O3 1.695(3) . ?
Al1 O4 1.717(3) . ?
Al1 O2 1.747(2) . ?
Al1 O1 1.753(2) . ?
Al1 Li1 2.783(6) . ?
Li1 O11 1.921(7) . ?
Li1 O12 1.927(6) . ?
Li1 O2 2.008(7) . ?
Li1 O1 2.021(6) . ?
F1 C2 1.324(7) . ?
F2 C2 1.332(6) . ?
F3 C2 1.319(6) . ?
F4 C3 1.322(7) . ?
F5 C3 1.327(6) . ?
F6 C3 1.329(6) . ?
F7 C5 1.321(7) . ?
F8 C5 1.299(8) . ?
F9 C5 1.335(8) . ?
F10 C6 1.316(6) . ?
F11 C6 1.321(6) . ?
F12 C6 1.307(7) . ?
F13 C8 1.328(6) . ?
F14 C8 1.299(6) . ?
F15 C8 1.322(6) . ?
F16 C9 1.311(6) . ?
F17 C9 1.324(7) . ?
F18 C9 1.308(8) . ?
F19 C11 1.349(8) . ?
F20 C11 1.341(7) . ?
F21 C11 1.250(8) . ?
F22 C12 1.310(8) . ?
F23 C12 1.243(10) . ?
F24 C12 1.392(14) . ?
O1 C1 1.387(4) . ?
O2 C4 1.387(5) . ?
O3 C7 1.365(5) . ?
O4 C10 1.377(5) . ?
O11 C14 1.415(6) . ?
O11 C13 1.416(7) . ?
O12 C15 1.412(6) . ?
O12 C16 1.426(7) . ?
C1 C3 1.496(7) . ?
C1 C2 1.508(7) . ?
C1 H1A 1.0000 . ?
C4 C5 1.498(7) . ?
C4 C6 1.515(7) . ?
C4 H4A 1.0000 . ?
C7 C8 1.500(6) . ?
C7 C9 1.523(7) . ?
C7 H7A 1.0000 . ?
C10 C12 1.484(8) . ?
C10 C11 1.492(8) . ?
C10 H10A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.436(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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
O3 Al1 O1 C1 72.1(4) . . . . ?
O4 Al1 O1 C1 -53.9(4) . . . . ?
O2 Al1 O1 C1 -167.3(3) . . . . ?
Li1 Al1 O1 C1 -172.0(4) . . . . ?
O3 Al1 O1 Li1 -115.9(2) . . . . ?
O4 Al1 O1 Li1 118.1(2) . . . . ?
O2 Al1 O1 Li1 4.7(2) . . . . ?
O3 Al1 O2 C4 -77.4(4) . . . . ?
O4 Al1 O2 C4 44.1(4) . . . . ?
O1 Al1 O2 C4 163.7(3) . . . . ?
Li1 Al1 O2 C4 168.4(4) . . . . ?
O3 Al1 O2 Li1 114.1(2) . . . . ?
O4 Al1 O2 Li1 -124.3(2) . . . . ?
O1 Al1 O2 Li1 -4.8(2) . . . . ?
O4 Al1 O3 C7 138.0(5) . . . . ?
O2 Al1 O3 C7 -99.0(5) . . . . ?
O1 Al1 O3 C7 6.9(5) . . . . ?
Li1 Al1 O3 C7 -45.8(5) . . . . ?
O3 Al1 O4 C10 -11.7(4) . . . . ?
O2 Al1 O4 C10 -138.9(4) . . . . ?
O1 Al1 O4 C10 118.1(4) . . . . ?
Li1 Al1 O4 C10 172.2(4) . . . . ?
Al1 O1 C1 C3 -127.6(4) . . . . ?
Li1 O1 C1 C3 63.7(6) . . . . ?
Al1 O1 C1 C2 108.8(4) . . . . ?
Li1 O1 C1 C2 -59.9(5) . . . . ?
O1 C1 C2 F3 -177.8(4) . . . . ?
C3 C1 C2 F3 60.8(6) . . . . ?
O1 C1 C2 F1 -57.6(5) . . . . ?
C3 C1 C2 F1 -179.1(4) . . . . ?
O1 C1 C2 F2 61.0(5) . . . . ?
C3 C1 C2 F2 -60.4(6) . . . . ?
O1 C1 C3 F4 62.7(5) . . . . ?
C2 C1 C3 F4 -175.2(4) . . . . ?
O1 C1 C3 F5 -56.8(5) . . . . ?
C2 C1 C3 F5 65.3(5) . . . . ?
O1 C1 C3 F6 -178.1(4) . . . . ?
C2 C1 C3 F6 -56.0(6) . . . . ?
Al1 O2 C4 C5 -130.0(4) . . . . ?
Li1 O2 C4 C5 34.0(6) . . . . ?
Al1 O2 C4 C6 105.2(4) . . . . ?
Li1 O2 C4 C6 -90.8(5) . . . . ?
O2 C4 C5 F8 60.5(7) . . . . ?
C6 C4 C5 F8 -176.7(5) . . . . ?
O2 C4 C5 F7 -176.1(5) . . . . ?
C6 C4 C5 F7 -53.2(8) . . . . ?
O2 C4 C5 F9 -56.7(6) . . . . ?
C6 C4 C5 F9 66.2(6) . . . . ?
O2 C4 C6 F12 59.0(5) . . . . ?
C5 C4 C6 F12 -63.6(6) . . . . ?
O2 C4 C6 F10 -60.4(5) . . . . ?
C5 C4 C6 F10 177.0(5) . . . . ?
O2 C4 C6 F11 -179.9(4) . . . . ?
C5 C4 C6 F11 57.5(6) . . . . ?
Al1 O3 C7 C8 125.9(5) . . . . ?
Al1 O3 C7 C9 -111.8(5) . . . . ?
O3 C7 C8 F14 54.1(5) . . . . ?
C9 C7 C8 F14 -65.9(6) . . . . ?
O3 C7 C8 F15 178.5(4) . . . . ?
C9 C7 C8 F15 58.5(6) . . . . ?
O3 C7 C8 F13 -65.3(5) . . . . ?
C9 C7 C8 F13 174.7(4) . . . . ?
O3 C7 C9 F18 -61.2(5) . . . . ?
C8 C7 C9 F18 59.8(6) . . . . ?
O3 C7 C9 F16 58.5(6) . . . . ?
C8 C7 C9 F16 179.5(5) . . . . ?
O3 C7 C9 F17 176.5(5) . . . . ?
C8 C7 C9 F17 -62.5(6) . . . . ?
Al1 O4 C10 C12 -122.2(6) . . . . ?
Al1 O4 C10 C11 111.4(4) . . . . ?
O4 C10 C11 F21 60.3(8) . . . . ?
C12 C10 C11 F21 -63.8(9) . . . . ?
O4 C10 C11 F20 -175.4(5) . . . . ?
C12 C10 C11 F20 60.6(8) . . . . ?
O4 C10 C11 F19 -57.8(6) . . . . ?
C12 C10 C11 F19 178.1(7) . . . . ?
O4 C10 C12 F23 54.4(11) . . . . ?
C11 C10 C12 F23 178.8(8) . . . . ?
O4 C10 C12 F22 179.5(8) . . . . ?
C11 C10 C12 F22 -56.1(11) . . . . ?
O4 C10 C12 F24 -61.4(7) . . . . ?
C11 C10 C12 F24 63.0(7) . . . . ?
C13 O11 C14 C15 -172.2(5) . . . . ?
Li1 O11 C14 C15 32.6(6) . . . . ?
C16 O12 C15 C14 -169.9(5) . . . . ?
Li1 O12 C15 C14 34.8(6) . . . . ?
O11 C14 C15 O12 -44.4(6) . . . . ?
