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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/7/13/39/7133997.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_7133997
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 B F24 Li O6'
_chemical_formula_sum            'C16 H14 B F24 Li O6'
_chemical_formula_weight         776.02
_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
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.860(2)
_cell_angle_beta                 78.622(2)
_cell_angle_gamma                76.509(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3513(4)
_cell_length_b                   10.4771(4)
_cell_length_c                   13.3717(5)
_cell_measurement_reflns_used    6892
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      3.40
_cell_volume                     1369.53(9)
_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      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19588
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.302
_diffrn_reflns_theta_min         3.403
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0385
_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)+(0.0353P)²+0.6802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4128
_reflns_number_total             4993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04812a2.cif
_cod_data_source_block           DW_B1_0551
_cod_depositor_comments
'Adding full bibliography for 7133996--7133998.cif.'
_cod_database_code               7133997
_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             EXP304
_cambridge_data_id               DW_B1_0551
_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   0.776
_shelx_estimated_absorpt_t_max   0.916
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
B1 B 0.31373(19) 0.65898(19) 0.73721(14) 0.0250(4) Uani 1 1 d . . . . .
Li1 Li 0.0806(3) 0.8343(3) 0.7580(3) 0.0382(7) Uani 1 1 d . . . . .
F1 F 0.12288(14) 0.46563(14) 0.89621(10) 0.0563(3) Uani 1 1 d . . . . .
F2 F -0.06307(13) 0.53044(15) 0.83847(12) 0.0644(4) Uani 1 1 d . . . . .
F3 F 0.06461(17) 0.34469(14) 0.80661(13) 0.0696(4) Uani 1 1 d . . . . .
F4 F 0.13053(16) 0.60014(16) 0.54182(10) 0.0647(4) Uani 1 1 d . . . . .
F5 F -0.04248(15) 0.67929(17) 0.64532(14) 0.0730(4) Uani 1 1 d . . . . .
F6 F -0.00220(18) 0.47400(17) 0.62512(13) 0.0780(5) Uani 1 1 d . . . . .
F7 F 0.25207(16) 0.85632(16) 1.02774(10) 0.0663(4) Uani 1 1 d . . . . .
F8 F 0.15569(16) 0.73560(18) 0.96584(11) 0.0710(4) Uani 1 1 d . . . . .
F9 F 0.12598(16) 0.94316(18) 0.91444(12) 0.0787(5) Uani 1 1 d . . . . .
F10 F 0.51686(16) 0.89331(17) 0.75403(12) 0.0725(4) Uani 1 1 d . . . . .
F11 F 0.45935(18) 0.94624(19) 0.90626(14) 0.0820(5) Uani 1 1 d . . . . .
F12 F 0.3373(2) 1.03457(14) 0.79071(18) 0.0937(6) Uani 1 1 d . . . . .
F13 F 0.21198(14) 0.84039(13) 0.53298(10) 0.0563(3) Uani 1 1 d . . . . .
F14 F 0.34587(15) 0.72083(17) 0.42579(10) 0.0676(4) Uani 1 1 d . . . . .
F15 F 0.3686(2) 0.91842(18) 0.42850(13) 0.0897(6) Uani 1 1 d . . . . .
F16 F 0.59483(16) 0.60735(19) 0.47189(13) 0.0806(5) Uani 1 1 d . . . . .
F17 F 0.61977(19) 0.8068(2) 0.44842(15) 0.1018(7) Uani 1 1 d . . . . .
F18 F 0.65632(16) 0.6821(3) 0.58916(15) 0.1063(7) Uani 1 1 d . . . . .
F19 F 0.61979(13) 0.61059(13) 0.79994(13) 0.0634(4) Uani 1 1 d . . . . .
F20 F 0.72608(12) 0.41345(15) 0.77785(14) 0.0695(4) Uani 1 1 d . . . . .
F21 F 0.60492(16) 0.45181(18) 0.92221(12) 0.0741(5) Uani 1 1 d . . . . .
F22 F 0.57492(13) 0.22927(12) 0.80673(11) 0.0545(3) Uani 1 1 d . . . . .
F23 F 0.37395(14) 0.29807(12) 0.77472(13) 0.0600(4) Uani 1 1 d . . . . .
F24 F 0.41676(15) 0.30956(13) 0.92278(11) 0.0630(4) Uani 1 1 d . . . . .
O1 O 0.17047(11) 0.65214(11) 0.73806(9) 0.0280(3) Uani 1 1 d . . . . .
O2 O 0.29082(12) 0.79162(11) 0.77018(9) 0.0272(3) Uani 1 1 d . . . . .
O3 O 0.39112(12) 0.65236(12) 0.63399(9) 0.0304(3) Uani 1 1 d . . . . .
O4 O 0.37549(11) 0.55379(11) 0.80920(9) 0.0270(3) Uani 1 1 d . . . . .
C1 C 0.13928(18) 0.53754(18) 0.71775(14) 0.0324(4) Uani 1 1 d . . . . .
H1A H 0.224978 0.475507 0.694412 0.039 Uiso 1 1 calc R U . . .
C2 C 0.0651(2) 0.4695(2) 0.81556(18) 0.0437(5) Uani 1 1 d . . . . .
C3 C 0.0549(2) 0.5730(2) 0.63238(18) 0.0482(5) Uani 1 1 d . . . . .
C4 C 0.33646(18) 0.81035(18) 0.85700(14) 0.0308(4) Uani 1 1 d . . . . .
H4A H 0.399714 0.727546 0.880477 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2170(2) 0.8373(2) 0.94245(16) 0.0446(5) Uani 1 1 d . . . . .
C6 C 0.4120(2) 0.9228(2) 0.82755(19) 0.0510(6) Uani 1 1 d . . . . .
C7 C 0.4317(2) 0.7587(2) 0.56851(14) 0.0375(4) Uani 1 1 d . . . . .
H7A H 0.426635 0.831378 0.609486 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3403(2) 0.8094(2) 0.48767(16) 0.0491(5) Uani 1 1 d . . . . .
C9 C 0.5769(2) 0.7130(3) 0.51926(19) 0.0600(7) Uani 1 1 d . . . . .
C10 C 0.49147(17) 0.46106(17) 0.78107(14) 0.0302(4) Uani 1 1 d . . . . .
H10A H 0.512258 0.469311 0.704219 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6115(2) 0.4834(2) 0.82125(18) 0.0437(5) Uani 1 1 d . . . . .
C12 C 0.4643(2) 0.32415(19) 0.82280(16) 0.0399(4) Uani 1 1 d . . . . .
O11 O -0.10149(14) 0.87088(14) 0.83560(11) 0.0435(3) Uani 1 1 d . . . . .
O12 O 0.02571(14) 1.01142(13) 0.68131(11) 0.0407(3) Uani 1 1 d . . . . .
C13 C -0.1783(3) 0.7977(3) 0.9159(2) 0.0613(7) Uani 1 1 d . . . . .
H13A H -0.236866 0.857826 0.962246 0.092 Uiso 1 1 calc R U . . .
H13B H -0.117345 0.729949 0.954594 0.092 Uiso 1 1 calc R U . . .
H13C H -0.233513 0.754885 0.885955 0.092 Uiso 1 1 calc R U . . .
C14 C -0.1821(2) 0.9702(2) 0.77431(19) 0.0468(5) Uani 1 1 d . . . . .
H14A H -0.267405 1.008080 0.816920 0.056 Uiso 1 1 calc R U . . .
H14B H -0.203748 0.932079 0.718457 0.056 Uiso 1 1 calc R U . . .
C15 C -0.1026(2) 1.0750(2) 0.73007(18) 0.0452(5) Uani 1 1 d . . . . .
H15A H -0.149418 1.140853 0.679344 0.054 Uiso 1 1 calc R U . . .
H15B H -0.091728 1.121480 0.785320 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1056(3) 1.1051(2) 0.6302(2) 0.0660(7) Uani 1 1 d . . . . .
H16A H 0.063284 1.159911 0.573320 0.099 Uiso 1 1 calc R U . . .
H16B H 0.195775 1.058091 0.603125 0.099 Uiso 1 1 calc R U . . .
H16C H 0.112601 1.161806 0.679096 0.099 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'
B B 0.0090 0.0039 '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'
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
O4 B1 O3 110.05(14) . . ?
O4 B1 O2 112.76(14) . . ?
O3 B1 O2 112.86(14) . . ?
O4 B1 O1 111.16(14) . . ?
O3 B1 O1 110.51(14) . . ?
O2 B1 O1 99.11(13) . . ?
O4 B1 Li1 131.80(14) . . ?
O3 B1 Li1 117.74(13) . . ?
O2 B1 Li1 53.58(10) . . ?
O1 B1 Li1 46.21(10) . . ?
O11 Li1 O1 120.09(17) . . ?
O11 Li1 O12 84.24(13) . . ?
O1 Li1 O12 142.1(2) . . ?
O11 Li1 O2 144.1(2) . . ?
O1 Li1 O2 66.92(11) . . ?
O12 Li1 O2 111.56(16) . . ?
O11 Li1 B1 145.15(17) . . ?
O1 Li1 B1 33.56(7) . . ?
O12 Li1 B1 130.61(16) . . ?
O2 Li1 B1 33.75(7) . . ?
O11 Li1 C14 29.45(8) . . ?
O1 Li1 C14 134.12(16) . . ?
O12 Li1 C14 57.13(10) . . ?
O2 Li1 C14 158.24(16) . . ?
B1 Li1 C14 167.68(15) . . ?
C1 O1 B1 120.50(13) . . ?
C1 O1 Li1 138.95(14) . . ?
B1 O1 Li1 100.23(13) . . ?
C4 O2 B1 122.09(13) . . ?
C4 O2 Li1 122.39(14) . . ?
B1 O2 Li1 92.67(13) . . ?
C7 O3 B1 125.01(14) . . ?
C10 O4 B1 123.57(13) . . ?
O1 C1 C3 109.46(16) . . ?
O1 C1 C2 110.08(15) . . ?
C3 C1 C2 111.05(16) . . ?
O1 C1 H1A 108.7 . . ?
C3 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
F1 C2 F2 106.97(18) . . ?
F1 C2 F3 107.27(19) . . ?
F2 C2 F3 106.80(16) . . ?
F1 C2 C1 111.27(16) . . ?
F2 C2 C1 112.81(18) . . ?
F3 C2 C1 111.42(18) . . ?
F5 C3 F4 106.7(2) . . ?
F5 C3 F6 107.66(19) . . ?
F4 C3 F6 107.24(18) . . ?
F5 C3 C1 112.44(18) . . ?
F4 C3 C1 110.64(18) . . ?
F6 C3 C1 111.87(19) . . ?
O2 C4 C6 108.70(16) . . ?
O2 C4 C5 109.07(15) . . ?
C6 C4 C5 112.52(17) . . ?
O2 C4 H4A 108.8 . . ?
C6 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
F7 C5 F8 107.57(19) . . ?
F7 C5 F9 107.46(18) . . ?
F8 C5 F9 106.86(19) . . ?
F7 C5 C4 112.78(18) . . ?
F8 C5 C4 110.02(17) . . ?
F9 C5 C4 111.88(18) . . ?
F12 C6 F11 107.8(2) . . ?
F12 C6 F10 106.4(2) . . ?
F11 C6 F10 107.2(2) . . ?
F12 C6 C4 112.69(19) . . ?
F11 C6 C4 112.3(2) . . ?
F10 C6 C4 110.15(17) . . ?
O3 C7 C9 107.99(18) . . ?
O3 C7 C8 110.22(17) . . ?
C9 C7 C8 111.35(17) . . ?
O3 C7 H7A 109.1 . . ?
C9 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
F15 C8 F14 107.44(18) . . ?
F15 C8 F13 106.71(19) . . ?
F14 C8 F13 106.6(2) . . ?
F15 C8 C7 112.2(2) . . ?
F14 C8 C7 113.24(19) . . ?
F13 C8 C7 110.23(17) . . ?
F18 C9 F16 107.4(3) . . ?
F18 C9 F17 108.0(2) . . ?
F16 C9 F17 106.2(2) . . ?
F18 C9 C7 110.5(2) . . ?
F16 C9 C7 112.9(2) . . ?
F17 C9 C7 111.6(2) . . ?
O4 C10 C12 108.28(15) . . ?
O4 C10 C11 111.40(15) . . ?
C12 C10 C11 110.84(16) . . ?
O4 C10 H10A 108.8 . . ?
C12 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
F20 C11 F21 107.22(18) . . ?
F20 C11 F19 107.54(18) . . ?
F21 C11 F19 106.44(18) . . ?
F20 C11 C10 111.27(17) . . ?
F21 C11 C10 113.66(18) . . ?
F19 C11 C10 110.41(16) . . ?
F24 C12 F23 107.26(18) . . ?
F24 C12 F22 107.39(16) . . ?
F23 C12 F22 106.25(16) . . ?
F24 C12 C10 113.41(17) . . ?
F23 C12 C10 110.14(16) . . ?
F22 C12 C10 112.01(17) . . ?
C14 O11 C13 113.27(18) . . ?
C14 O11 Li1 108.02(16) . . ?
C13 O11 Li1 134.68(17) . . ?
C15 O12 C16 111.56(17) . . ?
C15 O12 Li1 109.72(15) . . ?
C16 O12 Li1 129.52(18) . . ?
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 107.11(17) . . ?
O11 C14 Li1 42.54(11) . . ?
C15 C14 Li1 76.18(13) . . ?
O11 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
Li1 C14 H14A 150.3 . . ?
O11 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
Li1 C14 H14B 95.2 . . ?
H14A C14 H14B 108.5 . . ?
O12 C15 C14 107.52(16) . . ?
O12 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
O12 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
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
B1 O4 1.446(2) . ?
B1 O3 1.457(2) . ?
B1 O2 1.484(2) . ?
B1 O1 1.499(2) . ?
B1 Li1 2.669(4) . ?
Li1 O11 1.952(3) . ?
Li1 O1 1.958(3) . ?
Li1 O12 1.971(3) . ?
Li1 O2 2.150(3) . ?
Li1 C14 2.745(4) . ?
F1 C2 1.323(3) . ?
F2 C2 1.332(3) . ?
F3 C2 1.335(2) . ?
F4 C3 1.330(3) . ?
F5 C3 1.327(3) . ?
F6 C3 1.334(3) . ?
F7 C5 1.323(2) . ?
F8 C5 1.325(3) . ?
F9 C5 1.328(3) . ?
F10 C6 1.330(3) . ?
F11 C6 1.326(3) . ?
F12 C6 1.318(3) . ?
F13 C8 1.337(3) . ?
F14 C8 1.333(3) . ?
F15 C8 1.328(3) . ?
F16 C9 1.329(3) . ?
F17 C9 1.330(3) . ?
F18 C9 1.314(3) . ?
F19 C11 1.332(3) . ?
F20 C11 1.324(2) . ?
F21 C11 1.324(3) . ?
F22 C12 1.339(2) . ?
F23 C12 1.334(3) . ?
F24 C12 1.325(2) . ?
O1 C1 1.396(2) . ?
O2 C4 1.396(2) . ?
O3 C7 1.383(2) . ?
O4 C10 1.390(2) . ?
C1 C3 1.515(3) . ?
C1 C2 1.529(3) . ?
C1 H1A 1.0000 . ?
C4 C6 1.516(3) . ?
C4 C5 1.519(3) . ?
C4 H4A 1.0000 . ?
C7 C9 1.519(3) . ?
C7 C8 1.521(3) . ?
C7 H7A 1.0000 . ?
C10 C12 1.514(3) . ?
C10 C11 1.527(3) . ?
C10 H10A 1.0000 . ?
O11 C14 1.419(3) . ?
O11 C13 1.425(3) . ?
O12 C15 1.425(2) . ?
O12 C16 1.426(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.495(3) . ?
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
O4 B1 O1 C1 -57.0(2) . . . . ?
O3 B1 O1 C1 65.46(19) . . . . ?
O2 B1 O1 C1 -175.86(13) . . . . ?
Li1 B1 O1 C1 174.7(2) . . . . ?
O4 B1 O1 Li1 128.24(16) . . . . ?
O3 B1 O1 Li1 -109.26(16) . . . . ?
O2 B1 O1 Li1 9.42(16) . . . . ?
O4 B1 O2 C4 5.4(2) . . . . ?
O3 B1 O2 C4 -120.06(16) . . . . ?
O1 B1 O2 C4 123.03(15) . . . . ?
Li1 B1 O2 C4 131.47(18) . . . . ?
O4 B1 O2 Li1 -126.06(15) . . . . ?
O3 B1 O2 Li1 108.47(16) . . . . ?
O1 B1 O2 Li1 -8.44(14) . . . . ?
O4 B1 O3 C7 -131.63(17) . . . . ?
O2 B1 O3 C7 -4.7(2) . . . . ?
O1 B1 O3 C7 105.23(18) . . . . ?
Li1 B1 O3 C7 54.9(2) . . . . ?
O3 B1 O4 C10 -0.4(2) . . . . ?
O2 B1 O4 C10 -127.35(16) . . . . ?
O1 B1 O4 C10 122.39(16) . . . . ?
Li1 B1 O4 C10 171.90(16) . . . . ?
B1 O1 C1 C3 -126.76(17) . . . . ?
Li1 O1 C1 C3 45.3(3) . . . . ?
B1 O1 C1 C2 110.91(17) . . . . ?
Li1 O1 C1 C2 -77.0(3) . . . . ?
O1 C1 C2 F1 -44.2(2) . . . . ?
C3 C1 C2 F1 -165.60(17) . . . . ?
O1 C1 C2 F2 76.0(2) . . . . ?
C3 C1 C2 F2 -45.4(2) . . . . ?
O1 C1 C2 F3 -163.88(16) . . . . ?
C3 C1 C2 F3 74.7(2) . . . . ?
O1 C1 C3 F5 -45.0(2) . . . . ?
C2 C1 C3 F5 76.7(2) . . . . ?
O1 C1 C3 F4 74.2(2) . . . . ?
C2 C1 C3 F4 -164.05(17) . . . . ?
O1 C1 C3 F6 -166.29(17) . . . . ?
C2 C1 C3 F6 -44.5(2) . . . . ?
B1 O2 C4 C6 130.17(17) . . . . ?
Li1 O2 C4 C6 -112.25(18) . . . . ?
B1 O2 C4 C5 -106.81(18) . . . . ?
Li1 O2 C4 C5 10.8(2) . . . . ?
O2 C4 C5 F7 -179.94(17) . . . . ?
C6 C4 C5 F7 -59.2(2) . . . . ?
O2 C4 C5 F8 60.0(2) . . . . ?
C6 C4 C5 F8 -179.34(18) . . . . ?
O2 C4 C5 F9 -58.7(2) . . . . ?
C6 C4 C5 F9 62.0(2) . . . . ?
O2 C4 C6 F12 58.4(2) . . . . ?
C5 C4 C6 F12 -62.5(3) . . . . ?
O2 C4 C6 F11 -179.65(18) . . . . ?
C5 C4 C6 F11 59.4(3) . . . . ?
O2 C4 C6 F10 -60.3(2) . . . . ?
C5 C4 C6 F10 178.80(18) . . . . ?
B1 O3 C7 C9 136.54(18) . . . . ?
B1 O3 C7 C8 -101.63(19) . . . . ?
O3 C7 C8 F15 174.69(18) . . . . ?
C9 C7 C8 F15 -65.5(3) . . . . ?
O3 C7 C8 F14 -63.5(2) . . . . ?
C9 C7 C8 F14 56.4(3) . . . . ?
O3 C7 C8 F13 55.9(2) . . . . ?
C9 C7 C8 F13 175.73(19) . . . . ?
O3 C7 C9 F18 -65.2(3) . . . . ?
C8 C7 C9 F18 173.7(2) . . . . ?
O3 C7 C9 F16 55.1(3) . . . . ?
C8 C7 C9 F16 -66.0(3) . . . . ?
O3 C7 C9 F17 174.7(2) . . . . ?
C8 C7 C9 F17 53.5(3) . . . . ?
B1 O4 C10 C12 -128.66(16) . . . . ?
B1 O4 C10 C11 109.21(18) . . . . ?
O4 C10 C11 F20 -167.40(17) . . . . ?
C12 C10 C11 F20 72.0(2) . . . . ?
O4 C10 C11 F21 71.4(2) . . . . ?
C12 C10 C11 F21 -49.2(2) . . . . ?
O4 C10 C11 F19 -48.1(2) . . . . ?
C12 C10 C11 F19 -168.70(17) . . . . ?
O4 C10 C12 F24 -52.8(2) . . . . ?
C11 C10 C12 F24 69.7(2) . . . . ?
O4 C10 C12 F23 67.4(2) . . . . ?
C11 C10 C12 F23 -170.11(16) . . . . ?
O4 C10 C12 F22 -174.55(15) . . . . ?
C11 C10 C12 F22 -52.1(2) . . . . ?
C13 O11 C14 C15 153.98(19) . . . . ?
Li1 O11 C14 C15 -45.1(2) . . . . ?
C13 O11 C14 Li1 -160.9(2) . . . . ?
C16 O12 C15 C14 175.8(2) . . . . ?
Li1 O12 C15 C14 -33.9(2) . . . . ?
O11 C14 C15 O12 52.4(2) . . . . ?
Li1 C14 C15 O12 22.85(16) . . . . ?
