#------------------------------------------------------------------------------
#$Date: 2017-06-28 08:15:53 +0200 (Wed 28 de Jun de 2017) $
#$Revision: 198199 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/85/7228564.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_7228564
loop_
_publ_author_name
'Carreras, Lucas'
'Rovira, Laura'
'Vaquero, Mónica'
'Mon, Ignasi'
'Martin, Eddy'
'Benet-Buchholz, Jordi'
'Vidal-Ferran, Anton'
_publ_section_title
;
 Syntheses, characterisation and solid-state study of alkali and ammonium
 BArF salts
;
_journal_issue                   52
_journal_name_full               'RSC Adv.'
_journal_page_first              32833
_journal_paper_doi               10.1039/C7RA05928K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C32 H17.44 B F24 Li O2.72'
_chemical_formula_weight         919.17
_chemical_name_systematic        LR337
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-25 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5464(8)
_cell_length_b                   13.5464(8)
_cell_length_c                   9.5297(5)
_cell_measurement_reflns_used    5295
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.61
_cell_volume                     1748.75(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20179
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.003
_diffrn_reflns_theta_min         2.126
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     527
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0510
_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)+(0.0559P)²+1.5779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1599
_reflns_number_total             2113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra05928k2.cif
_cod_data_source_block           mo_LR337_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1748.7(2)
_cod_database_code               7228564
_shelx_shelxl_version_number     2014/7
_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   0.962
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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 0.2500 0.7500 0.0000 0.0212(8) Uani 1 4 d S T P . .
Li1 Li 0.7500 0.7500 0.3401(9) 0.049(2) Uani 1 4 d S T P . .
O1 O 0.7500 0.7500 0.5368(3) 0.0339(7) Uani 1 4 d S T P A .
H1X H 0.7319 0.7942 0.5960 0.051 Uiso 0.5 1 d R U P . .
O2' O 0.7500 0.7500 0.1454(13) 0.052(3) Uani 0.28 4 d S T P A .
H2X' H 0.7198 0.7145 0.0888 0.079 Uiso 0.14 1 d R U P . .
O2 O 0.7589(7) 0.6417(5) 0.2091(6) 0.084(2) Uani 0.36 1 d . . P A .
H2XA H 0.6897 0.6168 0.1443 0.127 Uiso 0.36 1 d R U P . .
H2XB H 0.8023 0.6383 0.1190 0.127 Uiso 0.36 1 d R U P . .
F4" F 0.5857(12) 0.8129(18) 0.430(3) 0.073(8) Uani 0.07 1 d D U P A 1
F5" F 0.518(2) 0.6780(10) 0.367(3) 0.073(9) Uani 0.07 1 d D U P A 1
F6" F 0.4453(17) 0.771(2) 0.514(2) 0.051(7) Uani 0.07 1 d D U P A 1
C7 C 0.41231(16) 1.07873(17) 0.1551(2) 0.0382(5) Uani 1 1 d D . . A 1
F1 F 0.49912(11) 1.11309(13) 0.19944(18) 0.0597(5) Uani 1 1 d . . . A 1
F2 F 0.34382(13) 1.12930(11) 0.2250(2) 0.0699(6) Uani 1 1 d . . . A 1
F3 F 0.40566(14) 1.10706(11) 0.02023(17) 0.0596(5) Uani 1 1 d . . . A 1
C8 C 0.5005(3) 0.7712(4) 0.3985(5) 0.0470(10) Uani 0.62 1 d D U P A 1
F4 F 0.5827(2) 0.7274(2) 0.3382(3) 0.0525(7) Uani 0.55 1 d D U P A 1
F5 F 0.4556(5) 0.6963(5) 0.4560(7) 0.0791(19) Uani 0.55 1 d D U P A 1
F6 F 0.5435(6) 0.8334(7) 0.4932(10) 0.055(2) Uani 0.55 1 d D U P A 1
C1 C 0.3209(12) 0.8177(10) 0.0966(13) 0.0213(13) Uani 0.62 1 d D U P A 1
C2 C 0.3344(9) 0.9194(9) 0.0806(13) 0.0201(13) Uani 0.62 1 d D U P A 1
H2 H 0.2991 0.9538 0.0096 0.024 Uiso 0.62 1 calc R U P A 1
C3 C 0.3990(11) 0.9705(5) 0.1678(13) 0.0270(14) Uani 0.62 1 d D U P A 1
C4 C 0.4547(6) 0.9284(6) 0.2742(9) 0.0323(13) Uani 0.62 1 d D U P A 1
H4 H 0.4984 0.9659 0.3311 0.039 Uiso 0.62 1 calc R U P A 1
C5 C 0.4420(4) 0.8273(5) 0.2914(6) 0.0323(11) Uani 0.62 1 d D U P A 1
C6 C 0.3767(6) 0.7763(8) 0.2064(9) 0.0264(14) Uani 0.62 1 d D U P A 1
H6 H 0.3689 0.7076 0.2236 0.032 Uiso 0.62 1 calc R U P A 1
C8' C 0.4576(7) 0.7712(7) 0.4497(8) 0.0426(14) Uani 0.38 1 d D U P A 2
F4' F 0.5282(11) 0.8110(11) 0.5103(17) 0.057(2) Uani 0.38 1 d . U P A 2
F5' F 0.4811(7) 0.6763(6) 0.4262(10) 0.060(2) Uani 0.38 1 d . U P A 2
F6' F 0.3940(3) 0.7731(4) 0.5522(4) 0.0536(11) Uani 0.38 1 d . U P A 2
C1' C 0.321(2) 0.8152(16) 0.111(2) 0.022(2) Uani 0.38 1 d D U P A 2
C2' C 0.3435(17) 0.9150(16) 0.095(2) 0.025(2) Uani 0.38 1 d D U P A 2
H2' H 0.3154 0.9481 0.0167 0.030 Uiso 0.38 1 calc R U P A 2
C3' C 0.4034(19) 0.9703(7) 0.184(2) 0.0260(19) Uani 0.38 1 d D U P A 2
C4' C 0.4408(11) 0.9166(9) 0.2957(16) 0.032(2) Uani 0.38 1 d D U P A 2
H4' H 0.4822 0.9496 0.3611 0.039 Uiso 0.38 1 calc R U P A 2
C5' C 0.4212(7) 0.8184(8) 0.3171(10) 0.0319(17) Uani 0.38 1 d D U P A 2
C6' C 0.3618(10) 0.7662(12) 0.2256(14) 0.0235(19) Uani 0.38 1 d D U P A 2
H6' H 0.3488 0.6981 0.2408 0.028 Uiso 0.38 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 B1 C1 110.6(10) 8_665 7_565
C1 B1 C1 108.9(5) 8_665 2_565
C1 B1 C1 108.9(5) 7_565 2_565
C1 B1 C1 108.9(5) 8_665 .
C1 B1 C1 108.9(5) 7_565 .
C1 B1 C1 110.6(10) 2_565 .
C1' B1 C1' 113.2(9) . 7_565
C1' B1 C1' 113.2(9) . 8_665
C1' B1 C1' 102.2(16) 7_565 8_665
C1' B1 C1' 102.2(16) . 2_565
C1' B1 C1' 113.2(9) 7_565 2_565
C1' B1 C1' 113.2(9) 8_665 2_565
O2' Li1 O1 180.0 . .
O2' Li1 O2 49.7(3) . .
O1 Li1 O2 130.3(3) . .
O2' Li1 O2 49.7(3) . 4_565
O1 Li1 O2 130.3(3) . 4_565
O2 Li1 O2 65.3(3) . 4_565
O2' Li1 O2 49.7(3) . 3_655
O1 Li1 O2 130.3(3) . 3_655
O2 Li1 O2 65.3(3) . 3_655
O2 Li1 O2 99.4(5) 4_565 3_655
O2' Li1 O2 49.7(3) . 2_665
O1 Li1 O2 130.3(3) . 2_665
O2 Li1 O2 99.4(5) . 2_665
O2 Li1 O2 65.3(3) 4_565 2_665
O2 Li1 O2 65.3(3) 3_655 2_665
O2' Li1 F4 89.6(2) . 2_665
O1 Li1 F4 90.4(2) . 2_665
O2 Li1 F4 92.0(3) . 2_665
O2 Li1 F4 139.2(4) 4_565 2_665
O2 Li1 F4 39.9(2) 3_655 2_665
O2 Li1 F4 87.4(3) 2_665 2_665
O2' Li1 F4 89.6(2) . 4_565
O1 Li1 F4 90.4(2) . 4_565
O2 Li1 F4 139.2(4) . 4_565
O2 Li1 F4 87.4(3) 4_565 4_565
O2 Li1 F4 92.0(3) 3_655 4_565
O2 Li1 F4 39.9(2) 2_665 4_565
F4 Li1 F4 89.996(4) 2_665 4_565
O2' Li1 F4 89.6(2) . 3_655
O1 Li1 F4 90.4(2) . 3_655
O2 Li1 F4 39.9(2) . 3_655
O2 Li1 F4 92.0(3) 4_565 3_655
O2 Li1 F4 87.4(3) 3_655 3_655
O2 Li1 F4 139.2(4) 2_665 3_655
F4 Li1 F4 89.997(4) 2_665 3_655
F4 Li1 F4 179.1(4) 4_565 3_655
O2' Li1 F4 89.5(2) . .
O1 Li1 F4 90.5(2) . .
O2 Li1 F4 87.4(3) . .
O2 Li1 F4 39.9(2) 4_565 .
O2 Li1 F4 139.2(4) 3_655 .
O2 Li1 F4 92.0(3) 2_665 .
F4 Li1 F4 179.1(4) 2_665 .
F4 Li1 F4 89.997(4) 4_565 .
F4 Li1 F4 89.996(4) 3_655 .
O2' Li1 F4" 109.8(6) . .
O1 Li1 F4" 70.2(6) . .
O2 Li1 F4" 122.0(5) . .
O2 Li1 F4" 64.6(6) 4_565 .
O2 Li1 F4" 150.0(7) 3_655 .
O2 Li1 F4" 84.7(7) 2_665 .
F4 Li1 F4" 146.0(5) 2_665 .
F4 Li1 F4" 63.4(5) 4_565 .
F4 Li1 F4" 117.0(5) 3_655 .
F4 Li1 F4" 34.6(4) . .
O2' Li1 F4" 109.8(6) . 4_565
O1 Li1 F4" 70.2(6) . 4_565
O2 Li1 F4" 150.0(7) . 4_565
O2 Li1 F4" 122.0(5) 4_565 4_565
O2 Li1 F4" 84.7(7) 3_655 4_565
O2 Li1 F4" 64.6(6) 2_665 4_565
F4 Li1 F4" 63.4(5) 2_665 4_565
F4 Li1 F4" 34.6(4) 4_565 4_565
F4 Li1 F4" 146.0(5) 3_655 4_565
F4 Li1 F4" 117.0(5) . 4_565
F4" Li1 F4" 83.4(4) . 4_565
O2 O2' O2 81.6(3) 3_655 2_665
O2 O2' O2 135.2(9) 3_655 4_565
O2 O2' O2 81.6(3) 2_665 4_565
O2 O2' Li1 67.6(5) 3_655 .
O2 O2' Li1 67.6(5) 2_665 .
O2 O2' Li1 67.6(5) 4_565 .
F4 O2 Li1 83.1(3) 3_655 .
C8 F4" Li1 123.2(16) . .
F4 F5" C8 68.3(9) . .
F2 C7 F1 106.01(18) . .
F2 C7 F3 106.6(2) . .
F1 C7 F3 105.22(19) . .
F2 C7 C3 112.5(7) . .
F1 C7 C3 115.3(5) . .
F3 C7 C3 110.6(5) . .
F5 C8 F5" 55.6(12) . .
F5 C8 F4" 130.2(13) . .
F5" C8 F4" 107.5(13) . .
F5 C8 F6" 52.3(12) . .
F5" C8 F6" 106.6(13) . .
F4" C8 F6" 107.7(13) . .
F5 C8 F6 113.6(6) . .
F5" C8 F6 131.4(14) . .
F4" C8 F6 38.0(13) . .
F6" C8 F6 72.2(13) . .
F5 C8 F4 102.5(5) . .
F5" C8 F4 49.5(12) . .
F4" C8 F4 64.8(12) . .
F6" C8 F4 142.5(12) . .
F6 C8 F4 101.3(5) . .
F5 C8 C5 115.7(5) . .
F5" C8 C5 115.4(14) . .
F4" C8 C5 113.6(13) . .
F6" C8 C5 105.5(12) . .
F6 C8 C5 111.2(6) . .
F4 C8 C5 111.1(4) . .
F5" F4 C8 62.2(7) . .
F5" F4 O2 133.9(13) . 4_565
C8 F4 O2 136.5(4) . 4_565
F5" F4 Li1 147.0(13) . .
C8 F4 Li1 137.4(3) . .
O2 F4 Li1 56.9(3) 4_565 .
C2 C1 C6 113.8(11) . .
C2 C1 B1 125.1(7) . .
C6 C1 B1 121.1(9) . .
C3 C2 C1 120.5(10) . .
C4 C3 C2 125.1(7) . .
C4 C3 C7 113.6(7) . .
C2 C3 C7 121.3(8) . .
C3 C4 C5 115.1(6) . .
C6 C5 C4 120.2(6) . .
C6 C5 C8 118.8(6) . .
C4 C5 C8 121.0(5) . .
C5 C6 C1 125.3(9) . .
F4' C8' F6' 98.7(9) . .
F4' C8' F5' 108.1(11) . .
F6' C8' F5' 107.5(9) . .
F4' C8' C5' 117.4(11) . .
F6' C8' C5' 113.9(7) . .
F5' C8' C5' 110.2(8) . .
C6' C1' C2' 117.6(18) . .
C6' C1' B1 118.0(14) . .
C2' C1' B1 124.4(12) . .
C3' C2' C1' 125.6(18) . .
C4' C3' C2' 113.5(12) . .
C5' C4' C3' 123.5(11) . .
C4' C5' C6' 121.0(10) . .
C4' C5' C8' 118.4(9) . .
C6' C5' C8' 120.3(10) . .
C5' C6' C1' 118.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C1 1.616(14) 8_665
B1 C1 1.616(14) 7_565
B1 C1 1.616(14) 2_565
B1 C1 1.616(14) .
B1 C1' 1.68(2) .
B1 C1' 1.68(2) 7_565
B1 C1' 1.68(2) 8_665
B1 C1' 1.68(2) 2_565
Li1 O2' 1.856(15) .
Li1 O1 1.874(9) .
Li1 O2 1.930(8) .
Li1 O2 1.930(8) 4_565
Li1 O2 1.930(8) 3_655
Li1 O2 1.930(8) 2_665
Li1 F4 2.287(3) 2_665
Li1 F4 2.287(3) 4_565
Li1 F4 2.287(3) 3_655
Li1 F4 2.287(3) .
Li1 F4" 2.53(2) .
Li1 F4" 2.53(2) 4_565
O2' O2 1.593(8) 3_655
O2' O2 1.593(8) 2_665
O2' O2 1.593(8) 4_565
O2 F4 1.478(7) 3_655
F4" C8 1.320(10) .
F5" F4 1.13(3) .
F5" C8 1.319(10) .
F6" C8 1.334(10) .
C7 F2 1.332(3) .
C7 F1 1.334(3) .
C7 F3 1.344(3) .
C7 C3 1.483(6) .
C8 F5 1.303(8) .
C8 F6 1.366(9) .
C8 F4 1.386(6) .
C8 C5 1.500(6) .
F4 O2 1.478(7) 4_565
C1 C2 1.397(6) .
C1 C6 1.409(7) .
C2 C3 1.391(6) .
C3 C4 1.387(7) .
C4 C5 1.389(6) .
C5 C6 1.384(6) .
C8' F4' 1.241(16) .
C8' F6' 1.302(11) .
C8' F5' 1.343(13) .
C8' C5' 1.499(8) .
C1' C6' 1.392(9) .
C1' C2' 1.393(9) .
C2' C3' 1.391(9) .
C3' C4' 1.387(9) .
C4' C5' 1.371(9) .
C5' C6' 1.381(9) .
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_4
O2 Li1 O2' O2 -90.001(2) . 3_655
O2 Li1 O2' O2 180.000(1) 4_565 3_655
O2 Li1 O2' O2 90.000(2) 2_665 3_655
F4 Li1 O2' O2 3.0(4) 2_665 3_655
F4 Li1 O2' O2 93.0(4) 4_565 3_655
F4 Li1 O2' O2 -87.0(4) 3_655 3_655
F4 Li1 O2' O2 -177.0(4) . 3_655
F4" Li1 O2' O2 154.4(6) . 3_655
F4" Li1 O2' O2 64.4(6) 4_565 3_655
O2 Li1 O2' O2 179.999(2) . 2_665
O2 Li1 O2' O2 90.000(2) 4_565 2_665
O2 Li1 O2' O2 -90.000(2) 3_655 2_665
F4 Li1 O2' O2 -87.0(4) 2_665 2_665
F4 Li1 O2' O2 3.0(4) 4_565 2_665
F4 Li1 O2' O2 -177.0(4) 3_655 2_665
F4 Li1 O2' O2 93.0(4) . 2_665
F4" Li1 O2' O2 64.4(6) . 2_665
F4" Li1 O2' O2 -25.6(6) 4_565 2_665
O2 Li1 O2' O2 89.999(2) . 4_565
O2 Li1 O2' O2 180.000(1) 3_655 4_565
O2 Li1 O2' O2 -90.000(2) 2_665 4_565
F4 Li1 O2' O2 -177.0(4) 2_665 4_565
F4 Li1 O2' O2 -87.0(4) 4_565 4_565
F4 Li1 O2' O2 93.0(4) 3_655 4_565
F4 Li1 O2' O2 3.0(4) . 4_565
F4" Li1 O2' O2 -25.6(6) . 4_565
F4" Li1 O2' O2 -115.6(6) 4_565 4_565
F4 F5" C8 F5 -158(2) . .
F4 F5" C8 F4" -31(2) . .
F4 F5" C8 F6" -146.4(15) . .
F4 F5" C8 F6 -66(2) . .
F4 F5" C8 C5 96.7(13) . .
Li1 F4" C8 F5 84(2) . .
Li1 F4" C8 F5" 25(2) . .
Li1 F4" C8 F6" 139.5(18) . .
Li1 F4" C8 F6 161(3) . .
Li1 F4" C8 F4 -0.9(10) . .
Li1 F4" C8 C5 -104.1(16) . .
C8 F5" F4 O2 -129.1(8) . 4_565
C8 F5" F4 Li1 135.6(13) . .
F5 C8 F4 F5" 18.2(18) . .
F4" C8 F4 F5" 147(2) . .
F6" C8 F4 F5" 60(3) . .
F6 C8 F4 F5" 135.8(18) . .
C5 C8 F4 F5" -106.0(18) . .
F5 C8 F4 O2 143.8(6) . 4_565
F5" C8 F4 O2 125.7(19) . 4_565
F4" C8 F4 O2 -87.4(15) . 4_565
F6" C8 F4 O2 -174(2) . 4_565
F6 C8 F4 O2 -98.6(7) . 4_565
C5 C8 F4 O2 19.6(7) . 4_565
F5 C8 F4 Li1 -127.6(5) . .
F5" C8 F4 Li1 -145.8(18) . .
F4" C8 F4 Li1 1.2(14) . .
F6" C8 F4 Li1 -85(2) . .
F6 C8 F4 Li1 -10.0(7) . .
C5 C8 F4 Li1 108.2(5) . .
C1 B1 C1 C2 -10.8(12) 8_665 .
C1 B1 C1 C2 109.9(16) 7_565 .
C1 B1 C1 C2 -130.5(14) 2_565 .
C1 B1 C1 C6 170.0(12) 8_665 .
C1 B1 C1 C6 -69.3(7) 7_565 .
C1 B1 C1 C6 50.3(9) 2_565 .
C6 C1 C2 C3 0.6(9) . .
B1 C1 C2 C3 -178.6(14) . .
C1 C2 C3 C4 0.4(11) . .
C1 C2 C3 C7 -178.4(14) . .
F2 C7 C3 C4 -94.9(11) . .
F1 C7 C3 C4 26.9(14) . .
F3 C7 C3 C4 146.1(9) . .
F2 C7 C3 C2 84.0(11) . .
F1 C7 C3 C2 -154.3(8) . .
F3 C7 C3 C2 -35.0(12) . .
C2 C3 C4 C5 -0.5(15) . .
C7 C3 C4 C5 178.4(9) . .
C3 C4 C5 C6 -0.5(11) . .
C3 C4 C5 C8 177.5(9) . .
F5 C8 C5 C6 -34.5(8) . .
F5" C8 C5 C6 27.8(15) . .
F4" C8 C5 C6 152.6(14) . .
F6" C8 C5 C6 -89.7(14) . .
F6 C8 C5 C6 -166.2(6) . .
F4 C8 C5 C6 81.8(6) . .
F5 C8 C5 C4 147.4(7) . .
F5" C8 C5 C4 -150.3(15) . .
F4" C8 C5 C4 -25.5(15) . .
F6" C8 C5 C4 92.2(14) . .
F6 C8 C5 C4 15.7(8) . .
F4 C8 C5 C4 -96.2(6) . .
C4 C5 C6 C1 1.7(12) . .
C8 C5 C6 C1 -176.3(10) . .
C2 C1 C6 C5 -1.7(14) . .
B1 C1 C6 C5 177.6(9) . .
C1' B1 C1' C6' -77.8(10) 7_565 .
C1' B1 C1' C6' 166.5(18) 8_665 .
C1' B1 C1' C6' 44.4(14) 2_565 .
C1' B1 C1' C2' 102(3) 7_565 .
C1' B1 C1' C2' -14(2) 8_665 .
C1' B1 C1' C2' -136(2) 2_565 .
C6' C1' C2' C3' 0.4(17) . .
B1 C1' C2' C3' -179(2) . .
C1' C2' C3' C4' -0.4(16) . .
C2' C3' C4' C5' 0(2) . .
C3' C4' C5' C6' 0(2) . .
C3' C4' C5' C8' -173.9(17) . .
F4' C8' C5' C4' -22.8(17) . .
F6' C8' C5' C4' 91.9(11) . .
F5' C8' C5' C4' -147.1(11) . .
F4' C8' C5' C6' 163.1(13) . .
F6' C8' C5' C6' -82.2(12) . .
F5' C8' C5' C6' 38.8(14) . .
C4' C5' C6' C1' 0(2) . .
C8' C5' C6' C1' 173.7(16) . .
C2' C1' C6' C5' 0(2) . .
B1 C1' C6' C5' 179.5(15) . .
