# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# 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. 
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data_220916_lipf6_5sl_take2
_database_code_depnum_ccdc_archive 'CCDC 2292897'
loop_
_audit_author_name
_audit_author_address
'Yosuke Ugata'
;Yokohama National University
Japan
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2022-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H32 Li O8 S4, F6 P'
_chemical_formula_sum            'C16 H32 F6 Li O8 P S4'
_chemical_formula_weight         632.56
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.7168(7)
_cell_length_b                   8.3892(3)
_cell_length_c                   19.5667(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.287(4)
_cell_angle_gamma                90
_cell_volume                     2699.94(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10920
_cell_measurement_temperature    223
_cell_measurement_theta_max      29.9720
_cell_measurement_theta_min      3.2050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.292
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_temperature      223
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   0.50   20.32    --    0.00   0.00  88.00   50
  2  ω    -24.00   1.00   0.50   20.32    --    0.00  -0.00-116.00   50
  3  ω    -43.00  31.00   0.50   20.32    --    0.00 -82.00-180.00  148
  4  ω    -28.00  75.00   0.50   20.32    --    0.00  77.00 -30.00  206
  5  ω     41.00  85.00   0.50   20.32    --    0.00  57.00 -90.00   88
  6  ω    -88.00 -31.00   0.50   20.32    --    0.00 -82.00 150.00  114
  7  ω      6.00  31.00   0.50   20.32    --    0.00 -82.00 150.00   50
  8  ω    -35.00  -4.00   0.50   20.32    --    0.00 -82.00 120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0407642000
_diffrn_orient_matrix_UB_12      0.0010386000
_diffrn_orient_matrix_UB_13      0.0056146000
_diffrn_orient_matrix_UB_21      -0.0140810000
_diffrn_orient_matrix_UB_22      -0.0004151000
_diffrn_orient_matrix_UB_23      -0.0363917000
_diffrn_orient_matrix_UB_31      -0.0004177000
_diffrn_orient_matrix_UB_32      -0.0845734000
_diffrn_orient_matrix_UB_33      0.0002475000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5515
_reflns_number_total             7333
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+1.1729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: S1(0.5) S2(0.5) S03(0.5) S04(0.5) O00A(0.5) O00D(0.5) O00H(0.5)
 O00S(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) O006(0.5) O007(0.5)
 O008(0.5) O8(0.5) O9(0.5) O10(0.5) C(0.5) HA(0.5) HB(0.5) H00A(0.5) H00B(0.5)
 H00C(0.5) H00D(0.5) H00G(0.5) H00H(0.5) H00I(0.5) H00J(0.5) C00K(0.5)
 H00K(0.5) H00L(0.5) H00O(0.5) H00P(0.5) H00M(0.5) H00N(0.5) C00O(0.5)
 H00Q(0.5) H00R(0.5) C00Q(0.5) H00S(0.5) H00T(0.5) C00R(0.5) H00U(0.5)
 H00V(0.5) C00T(0.5) H00W(0.5) H00X(0.5) C00U(0.5) H00Y(0.5) H(0.5) C00V(0.5)
 H00Z(0.5) HC(0.5) HD(0.5) HE(0.5) H00(0.5) HF(0.5) C00X(0.5) H1(0.5) HG(0.5)
 C00Z(0.5) H2(0.5) HH(0.5) C2(0.5) H2A(0.5) H2B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C010(0.5) H01A(0.5)
 H01B(0.5) F00C(0.5) F00E(0.33333) F00F(0.33333) F00L(0.33333) F00N(0.33333)
 F1(0.66666) F2(0.66666) F3(0.66666) F4(0.66666) F009(0.5) F10(0.5) F14(0.5)
 O6(0.5) C10(0.5) H10A(0.5) H10B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5)
 H9A(0.5) H9B(0.5) C11(0.5) H11A(0.5) H11B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C(HA,HB), C00G(H00A,H00B), C00G(H00C,H00D), C00I(H00E,H00F), C00J(H00G,H00H),
 C00J(H00I,H00J), C00K(H00K,H00L), C00M(H00O,H00P), C00M(H00M,H00N), C00O(H00Q,
 H00R), C00Q(H00S,H00T), C00R(H00U,H00V), C00T(H00W,H00X), C00U(H00Y,H),
 C00V(H00Z,HC), C00W(HD,HE), C00W(H00,HF), C00X(H1,HG), C00Z(H2,HH), C2(H2A,
 H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C010(H01A,H01B), C10(H10A,H10B),
 C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S01 S 0.28891(3) 0.81197(6) 0.49753(2) 0.04056(12) Uani 1 1 d . . . . .
S1 S 0.3828(4) 0.3173(6) 0.6262(2) 0.0434(8) Uani 0.5 1 d . . P A 2
S2 S 0.6057(4) 0.6560(8) 0.6638(3) 0.0518(13) Uani 0.5 1 d . . P B 1
S02 S 0.33899(3) 0.79826(6) 0.75683(3) 0.04535(13) Uani 1 1 d . . . . .
S03 S 0.6139(3) 0.6595(7) 0.6591(2) 0.0334(6) Uani 0.5 1 d . . P C 2
S04 S 0.3844(4) 0.3423(6) 0.6166(3) 0.0412(8) Uani 0.5 1 d . . P A 1
O00A O 0.3041(7) 0.8765(13) 0.4306(5) 0.0547(18) Uani 0.5 1 d . . P D 2
O00D O 0.2515(10) 0.791(2) 0.7314(5) 0.086(3) Uani 0.5 1 d . . P E 2
O00H O 0.6373(9) 0.5278(13) 0.6219(5) 0.080(2) Uani 0.5 1 d . . P B 1
O00S O 0.3013(3) 0.3020(7) 0.5962(3) 0.0830(16) Uani 0.5 1 d . . P A 1
O1 O 0.3901(6) 0.8175(15) 0.7168(6) 0.060(2) Uani 0.5 1 d . . P D 1
O2 O 0.3096(3) 0.2343(8) 0.6314(4) 0.100(2) Uani 0.5 1 d . . P A 2
O3 O 0.6370(9) 0.5004(14) 0.6466(5) 0.094(3) Uani 0.5 1 d . . P C 2
O4 O 0.5285(7) 0.7107(16) 0.6334(6) 0.081(3) Uani 0.5 1 d . . P C 2
O5 O 0.3882(10) 0.4718(12) 0.6443(6) 0.073(2) Uani 0.5 1 d . . P A 1
O006 O 0.4106(5) 0.8174(14) 0.7113(4) 0.0431(12) Uani 0.5 1 d . . P D 2
O007 O 0.5370(6) 0.7287(11) 0.6217(5) 0.0455(12) Uani 0.5 1 d . . P B 1
O008 O 0.3598(7) 0.7962(8) 0.5488(7) 0.0505(16) Uani 0.5 1 d . . P D 2
O8 O 0.3594(8) 0.7445(7) 0.5468(6) 0.0498(16) Uani 0.5 1 d . . P D 1
O9 O 0.4018(9) 0.4990(10) 0.6580(4) 0.0576(15) Uani 0.5 1 d . . P A 2
O10 O 0.3062(8) 0.8934(17) 0.4409(7) 0.098(4) Uani 0.5 1 d . . P D 1
C C 0.4282(8) 0.706(2) 0.8700(9) 0.045(2) Uani 0.5 1 d . . P F 1
HA H 0.479088 0.726860 0.853110 0.054 Uiso 0.5 1 calc R U P F 1
HB H 0.439599 0.634569 0.909989 0.054 Uiso 0.5 1 calc R U P F 1
C00G C 0.36516(14) 0.6334(2) 0.81264(11) 0.0518(5) Uani 1 1 d . . . . .
H00A H 0.318016 0.593505 0.830854 0.062 Uiso 0.5 1 calc R U P F 1
H00B H 0.388421 0.546538 0.789007 0.062 Uiso 0.5 1 calc R U P F 1
H00C H 0.316543 0.583024 0.824507 0.062 Uiso 0.5 1 calc R U P F 2
H00D H 0.395799 0.553807 0.791232 0.062 Uiso 0.5 1 calc R U P F 2
C00I C 0.22034(13) 0.9276(3) 0.53674(13) 0.0545(5) Uani 1 1 d . . . . .
H00E H 0.246314 0.963193 0.583115 0.065 Uiso 1 1 calc R U . . .
H00F H 0.202119 1.021421 0.508342 0.065 Uiso 1 1 calc R U . . .
C00J C 0.35441(14) 0.9488(3) 0.82234(11) 0.0532(5) Uani 1 1 d . . . . .
H00G H 0.391940 1.030096 0.810818 0.064 Uiso 0.5 1 calc R U P G 1
H00H H 0.302651 1.000412 0.825608 0.064 Uiso 0.5 1 calc R U P G 1
H00I H 0.387621 1.036391 0.809580 0.064 Uiso 0.5 1 calc R U P H 2
H00J H 0.302561 0.991406 0.830987 0.064 Uiso 0.5 1 calc R U P H 2
C00K C 0.3898(5) 0.8696(14) 0.8910(5) 0.0432(18) Uani 0.5 1 d . . P F 1
H00K H 0.347148 0.848914 0.918376 0.052 Uiso 0.5 1 calc R U P F 1
H00L H 0.431571 0.937162 0.918229 0.052 Uiso 0.5 1 calc R U P F 1
C00M C 0.14977(15) 0.8187(3) 0.54123(15) 0.0660(6) Uani 1 1 d . . . . .
H00O H 0.160155 0.759431 0.585086 0.079 Uiso 0.5 1 calc R U P I 2
H00P H 0.100084 0.881520 0.539824 0.079 Uiso 0.5 1 calc R U P I 2
H00M H 0.157203 0.767233 0.586893 0.079 Uiso 0.5 1 calc R U P J 1
H00N H 0.098860 0.879328 0.534423 0.079 Uiso 0.5 1 calc R U P J 1
C00O C 0.2250(6) 0.6324(12) 0.4780(5) 0.0373(14) Uani 0.5 1 d . . P D 2
H00Q H 0.227412 0.589634 0.431855 0.045 Uiso 0.5 1 calc R U P D 2
H00R H 0.240045 0.548972 0.513011 0.045 Uiso 0.5 1 calc R U P D 2
C00Q C 0.6861(7) 0.8173(12) 0.6755(5) 0.047(2) Uani 0.5 1 d . . P C 2
H00S H 0.739411 0.784222 0.666285 0.056 Uiso 0.5 1 calc R U P C 2
H00T H 0.667758 0.911655 0.647495 0.056 Uiso 0.5 1 calc R U P C 2
C00R C 0.1393(5) 0.7054(12) 0.4815(4) 0.0423(18) Uani 0.5 1 d . . P D 2
H00U H 0.117847 0.761460 0.438165 0.051 Uiso 0.5 1 calc R U P D 2
H00V H 0.101037 0.620687 0.488189 0.051 Uiso 0.5 1 calc R U P D 2
C00T C 0.4716(5) 0.2028(12) 0.6670(5) 0.068(2) Uani 0.5 1 d . . P A 2
H00W H 0.508488 0.269923 0.699438 0.082 Uiso 0.5 1 calc R U P A 2
H00X H 0.454933 0.111890 0.692572 0.082 Uiso 0.5 1 calc R U P A 2
C00U C 0.6156(7) 0.6753(14) 0.7554(5) 0.080(3) Uani 0.5 1 d . . P B 1
H00Y H 0.563988 0.711461 0.767217 0.096 Uiso 0.5 1 calc R U P B 1
H H 0.629038 0.571599 0.777602 0.096 Uiso 0.5 1 calc R U P B 1
C00V C 0.3990(5) 0.2972(11) 0.5399(4) 0.077(2) Uani 0.5 1 d . . P A 2
H00Z H 0.350288 0.257735 0.509196 0.093 Uiso 0.5 1 calc R U P A 2
HC H 0.415823 0.398369 0.521814 0.093 Uiso 0.5 1 calc R U P A 2
C00W C 0.5087(2) 0.1519(4) 0.6151(3) 0.1019(12) Uani 1 1 d . . . . .
HD H 0.561070 0.207050 0.619728 0.122 Uiso 0.5 1 calc R U P A 2
HE H 0.520413 0.038161 0.622467 0.122 Uiso 0.5 1 calc R U P A 2
H00 H 0.562090 0.190542 0.638050 0.122 Uiso 0.5 1 calc R U P A 1
HF H 0.512659 0.037344 0.606593 0.122 Uiso 0.5 1 calc R U P A 1
C00X C 0.4698(7) 0.1706(8) 0.5490(6) 0.077(3) Uani 0.5 1 d . . P A 2
H1 H 0.447206 0.067554 0.531638 0.093 Uiso 0.5 1 calc R U P A 2
HG H 0.509471 0.202865 0.520396 0.093 Uiso 0.5 1 calc R U P A 2
C00Z C 0.6883(11) 0.8459(18) 0.7472(7) 0.150(7) Uani 0.5 1 d . . P C 2
H2 H 0.741392 0.810711 0.772196 0.180 Uiso 0.5 1 calc R U P C 2
HH H 0.685351 0.961417 0.753737 0.180 Uiso 0.5 1 calc R U P C 2
C2 C 0.3984(8) 0.859(2) 0.8844(7) 0.093(4) Uani 0.5 1 d . . P F 2
H2A H 0.449040 0.916217 0.901905 0.111 Uiso 0.5 1 calc R U P F 2
H2B H 0.365009 0.863899 0.920705 0.111 Uiso 0.5 1 calc R U P F 2
C5 C 0.4811(8) 0.2413(17) 0.5461(5) 0.116(4) Uani 0.5 1 d . . P A 1
H5A H 0.529334 0.286343 0.531311 0.139 Uiso 0.5 1 calc R U P A 1
H5B H 0.457571 0.163323 0.510812 0.139 Uiso 0.5 1 calc R U P A 1
C6 C 0.1473(8) 0.6961(16) 0.4852(8) 0.099(5) Uani 0.5 1 d . . P D 1
H6A H 0.117935 0.601318 0.496566 0.119 Uiso 0.5 1 calc R U P D 1
H6B H 0.118860 0.738947 0.440901 0.119 Uiso 0.5 1 calc R U P D 1
C7 C 0.4350(4) 0.3412(8) 0.5467(3) 0.0568(14) Uani 0.5 1 d . . P A 1
H7A H 0.394499 0.334504 0.503893 0.068 Uiso 0.5 1 calc R U P A 1
H7B H 0.463370 0.443305 0.545853 0.068 Uiso 0.5 1 calc R U P A 1
C010 C 0.6800(10) 0.791(2) 0.7810(7) 0.180(10) Uani 0.5 1 d . . P B 1
H01A H 0.731191 0.734790 0.797928 0.216 Uiso 0.5 1 calc R U P B 1
H01B H 0.665432 0.852275 0.819588 0.216 Uiso 0.5 1 calc R U P B 1
Li12 Li 0.4196(2) 0.7042(4) 0.63338(17) 0.0469(7) Uani 1 1 d . . . . .
P05 P 0.57699(3) 0.25345(7) 0.87994(3) 0.05169(15) Uani 1 1 d . . . . .
F00C F 0.6660(5) 0.2250(11) 0.9241(4) 0.0735(16) Uani 0.5 1 d . . P K 1
F00E F 0.6084(7) 0.199(2) 0.8195(7) 0.200(8) Uani 0.3333 1 d . . P K 2
F00F F 0.5532(5) 0.3535(17) 0.9490(4) 0.129(4) Uani 0.3333 1 d . . P K 2
F00L F 0.6282(6) 0.4129(11) 0.8749(6) 0.117(4) Uani 0.3333 1 d . . P K 2
F00N F 0.5372(6) 0.1137(16) 0.8968(15) 0.253(11) Uani 0.3333 1 d . . P K 2
F1 F 0.5899(3) 0.4308(5) 0.8928(3) 0.120(2) Uani 0.6667 1 d . . P K 1
F2 F 0.5624(3) 0.0657(5) 0.8598(3) 0.1063(14) Uani 0.6667 1 d . . P K 1
F3 F 0.6121(3) 0.2660(6) 0.8086(2) 0.0928(15) Uani 0.6667 1 d . . P K 1
F4 F 0.5399(2) 0.2197(8) 0.94422(17) 0.1060(15) Uani 0.6667 1 d . . P K 1
F009 F 0.4884(7) 0.2782(15) 0.8378(9) 0.076(2) Uani 0.5 1 d . . P K 1
F10 F 0.4961(7) 0.3213(16) 0.8356(9) 0.107(4) Uani 0.5 1 d . . P K 2
F14 F 0.6580(6) 0.1850(13) 0.9209(6) 0.134(4) Uani 0.5 1 d . . P K 2
O6 O 0.2609(8) 0.792(2) 0.7121(5) 0.0579(16) Uani 0.5 1 d . . P E 1
C10 C 0.2265(10) 0.6559(17) 0.4800(9) 0.090(5) Uani 0.5 1 d . . P D 1
H10A H 0.227820 0.617502 0.432940 0.108 Uiso 0.5 1 calc R U P D 1
H10B H 0.245254 0.569295 0.512574 0.108 Uiso 0.5 1 calc R U P D 1
C4 C 0.6899(6) 0.9000(11) 0.7226(7) 0.101(4) Uani 0.5 1 d . . P B 1
H4A H 0.743883 0.949569 0.731604 0.121 Uiso 0.5 1 calc R U P B 1
H4B H 0.648823 0.984544 0.717719 0.121 Uiso 0.5 1 calc R U P B 1
C1 C 0.6794(9) 0.7967(18) 0.6546(7) 0.071(3) Uani 0.5 1 d . . P B 1
H1A H 0.730717 0.744540 0.650196 0.086 Uiso 0.5 1 calc R U P B 1
H1B H 0.661662 0.862995 0.613476 0.086 Uiso 0.5 1 calc R U P B 1
C3 C 0.6302(7) 0.777(2) 0.7781(5) 0.139(6) Uani 0.5 1 d . . P C 2
H3A H 0.583367 0.848853 0.774436 0.167 Uiso 0.5 1 calc R U P C 2
H3B H 0.651926 0.760779 0.827556 0.167 Uiso 0.5 1 calc R U P C 2
C8 C 0.6025(6) 0.6158(10) 0.7441(5) 0.0550(18) Uani 0.5 1 d . . P C 2
H8A H 0.545963 0.591369 0.747326 0.066 Uiso 0.5 1 calc R U P C 2
H8B H 0.637820 0.527995 0.764026 0.066 Uiso 0.5 1 calc R U P C 2
C9 C 0.4379(5) 0.1876(9) 0.6657(5) 0.066(2) Uani 0.5 1 d . . P A 1
H9A H 0.462630 0.222877 0.712469 0.079 Uiso 0.5 1 calc R U P A 1
H9B H 0.403381 0.094415 0.668877 0.079 Uiso 0.5 1 calc R U P A 1
C11 C 0.4172(11) 0.707(3) 0.8762(11) 0.077(5) Uani 0.5 1 d . . P F 2
H11A H 0.409825 0.646219 0.917486 0.092 Uiso 0.5 1 calc R U P F 2
H11B H 0.474573 0.698857 0.871796 0.092 Uiso 0.5 1 calc R U P F 2


_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
S01 O00A 1.479(11) . ?
S01 O008 1.416(12) . ?
S01 O8 1.493(11) . ?
S01 O10 1.376(13) . ?
S01 C00I 1.777(2) . ?
S01 C00O 1.847(10) . ?
S01 C10 1.671(15) . ?
S1 O2 1.428(8) . ?
S1 O9 1.656(9) . ?
S1 C00T 1.828(11) . ?
S1 C00V 1.765(8) . ?
S2 O00H 1.503(13) . ?
S2 O007 1.425(12) . ?
S2 C00U 1.779(12) . ?
S2 C1 1.739(17) . ?
S02 O00D 1.460(16) . ?
S02 O1 1.268(6) . ?
S02 O006 1.623(6) . ?
S02 C00G 1.768(2) . ?
S02 C00J 1.785(2) . ?
S02 O6 1.437(13) . ?
S03 O3 1.422(14) . ?
S03 O4 1.490(14) . ?
S03 C00Q 1.781(12) . ?
S03 C8 1.748(12) . ?
S04 O00S 1.415(8) . ?
S04 O5 1.210(10) . ?
S04 C7 1.734(8) . ?
S04 C9 1.761(9) . ?
O1 Li12 2.024(10) . ?
O4 Li12 1.821(12) . ?
O5 Li12 2.041(11) . ?
O006 Li12 1.824(10) . ?
O007 Li12 2.027(10) . ?
O008 Li12 1.934(12) . ?
O8 Li12 1.841(12) . ?
O9 Li12 1.827(10) . ?
C HA 0.9800 . ?
C HB 0.9800 . ?
C C00G 1.52(2) . ?
C C00K 1.60(2) . ?
C00G H00A 0.9800 . ?
C00G H00B 0.9800 . ?
C00G H00C 0.9800 . ?
C00G H00D 0.9800 . ?
C00G C11 1.51(3) . ?
C00I H00E 0.9800 . ?
C00I H00F 0.9800 . ?
C00I C00M 1.507(3) . ?
C00J H00G 0.9800 . ?
C00J H00H 0.9800 . ?
C00J H00I 0.9800 . ?
C00J H00J 0.9800 . ?
C00J C00K 1.521(12) . ?
C00J C2 1.504(16) . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00M H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M C00R 1.492(11) . ?
C00M C6 1.497(14) . ?
C00O H00Q 0.9800 . ?
C00O H00R 0.9800 . ?
C00O C00R 1.570(13) . ?
C00Q H00S 0.9800 . ?
C00Q H00T 0.9800 . ?
C00Q C00Z 1.418(15) . ?
C00R H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00T H00X 0.9800 . ?
C00T C00W 1.350(11) . ?
C00U H00Y 0.9800 . ?
C00U H 0.9800 . ?
C00U C010 1.469(19) . ?
C00V H00Z 0.9800 . ?
C00V HC 0.9800 . ?
C00V C00X 1.576(13) . ?
C00W HD 0.9800 . ?
C00W HE 0.9800 . ?
C00W H00 0.9800 . ?
C00W HF 0.9800 . ?
C00W C00X 1.348(13) . ?
C00W C5 1.542(11) . ?
C00W C9 1.700(11) . ?
C00X H1 0.9800 . ?
C00X HG 0.9800 . ?
C00Z H2 0.9800 . ?
C00Z HH 0.9800 . ?
C00Z C3 1.360(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C11 1.33(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C7 1.140(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C10 1.388(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 C4 1.50(2) . ?
P05 F00C 1.599(8) . ?
P05 F00E 1.450(10) . ?
P05 F00F 1.697(7) . ?
P05 F00L 1.601(9) . ?
P05 F00N 1.415(8) . ?
P05 F1 1.518(4) . ?
P05 F2 1.632(4) . ?
P05 F3 1.612(3) . ?
P05 F4 1.525(3) . ?
P05 F009 1.574(13) . ?
P05 F10 1.577(13) . ?
P05 F14 1.555(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C1 1.571(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C8 1.543(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 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
O00A S01 C00I 114.1(5) . . ?
O00A S01 C00O 107.5(4) . . ?
O008 S01 O00A 114.0(6) . . ?
O008 S01 C00I 105.6(4) . . ?
O008 S01 C00O 116.8(4) . . ?
O8 S01 C00I 115.0(5) . . ?
O8 S01 C10 103.1(7) . . ?
O10 S01 O8 116.9(8) . . ?
O10 S01 C00I 108.7(7) . . ?
O10 S01 C10 116.0(8) . . ?
C00I S01 C00O 98.1(3) . . ?
C10 S01 C00I 95.1(6) . . ?
O2 S1 O9 122.2(6) . . ?
O2 S1 C00T 110.6(5) . . ?
O2 S1 C00V 107.6(5) . . ?
O9 S1 C00T 103.5(6) . . ?
O9 S1 C00V 113.3(6) . . ?
C00V S1 C00T 96.6(5) . . ?
O00H S2 C00U 129.5(7) . . ?
O00H S2 C1 96.0(8) . . ?
O007 S2 O00H 108.5(7) . . ?
O007 S2 C00U 117.6(7) . . ?
O007 S2 C1 99.3(7) . . ?
C1 S2 C00U 95.9(6) . . ?
O00D S02 O006 127.5(5) . . ?
O00D S02 C00G 107.4(7) . . ?
O00D S02 C00J 106.4(6) . . ?
O1 S02 C00G 111.2(6) . . ?
O1 S02 C00J 109.1(6) . . ?
O1 S02 O6 105.5(6) . . ?
O006 S02 C00G 106.9(4) . . ?
O006 S02 C00J 107.4(4) . . ?
C00G S02 C00J 96.99(11) . . ?
O6 S02 C00G 116.6(6) . . ?
O6 S02 C00J 117.4(6) . . ?
O3 S03 O4 119.0(9) . . ?
O3 S03 C00Q 122.2(8) . . ?
O3 S03 C8 92.6(5) . . ?
O4 S03 C00Q 115.1(7) . . ?
O4 S03 C8 96.9(6) . . ?
C8 S03 C00Q 99.8(5) . . ?
O00S S04 C7 111.6(5) . . ?
O00S S04 C9 110.8(5) . . ?
O5 S04 O00S 108.1(9) . . ?
O5 S04 C7 111.4(8) . . ?
O5 S04 C9 115.9(8) . . ?
C7 S04 C9 98.9(5) . . ?
S02 O1 Li12 136.6(8) . . ?
S03 O4 Li12 152.9(8) . . ?
S04 O5 Li12 143.6(10) . . ?
S02 O006 Li12 125.9(6) . . ?
S2 O007 Li12 126.0(6) . . ?
S01 O008 Li12 152.0(7) . . ?
S01 O8 Li12 154.4(8) . . ?
S1 O9 Li12 142.9(6) . . ?
HA C HB 108.7 . . ?
C00G C HA 110.5 . . ?
C00G C HB 110.5 . . ?
C00G C C00K 106.1(10) . . ?
C00K C HA 110.5 . . ?
C00K C HB 110.5 . . ?
S02 C00G H00A 111.4 . . ?
S02 C00G H00B 111.4 . . ?
S02 C00G H00C 111.1 . . ?
S02 C00G H00D 111.1 . . ?
C C00G S02 101.7(6) . . ?
C C00G H00A 111.4 . . ?
C C00G H00B 111.4 . . ?
H00A C00G H00B 109.3 . . ?
H00C C00G H00D 109.0 . . ?
C11 C00G S02 103.4(9) . . ?
C11 C00G H00C 111.1 . . ?
C11 C00G H00D 111.1 . . ?
S01 C00I H00E 110.7 . . ?
S01 C00I H00F 110.7 . . ?
H00E C00I H00F 108.8 . . ?
C00M C00I S01 105.43(15) . . ?
C00M C00I H00E 110.7 . . ?
C00M C00I H00F 110.7 . . ?
S02 C00J H00G 110.1 . . ?
S02 C00J H00H 110.1 . . ?
S02 C00J H00I 111.3 . . ?
S02 C00J H00J 111.3 . . ?
H00G C00J H00H 108.4 . . ?
H00I C00J H00J 109.2 . . ?
C00K C00J S02 108.0(5) . . ?
C00K C00J H00G 110.1 . . ?
C00K C00J H00H 110.1 . . ?
C2 C00J S02 102.3(6) . . ?
C2 C00J H00I 111.3 . . ?
C2 C00J H00J 111.3 . . ?
C C00K H00K 110.8 . . ?
C C00K H00L 110.8 . . ?
C00J C00K C 104.9(9) . . ?
C00J C00K H00K 110.8 . . ?
C00J C00K H00L 110.8 . . ?
H00K C00K H00L 108.8 . . ?
C00I C00M H00O 109.9 . . ?
C00I C00M H00P 109.9 . . ?
C00I C00M H00M 110.3 . . ?
C00I C00M H00N 110.3 . . ?
H00O C00M H00P 108.3 . . ?
H00M C00M H00N 108.6 . . ?
C00R C00M C00I 108.9(4) . . ?
C00R C00M H00O 109.9 . . ?
C00R C00M H00P 109.9 . . ?
C6 C00M C00I 107.1(5) . . ?
C6 C00M H00M 110.3 . . ?
C6 C00M H00N 110.3 . . ?
S01 C00O H00Q 111.8 . . ?
S01 C00O H00R 111.8 . . ?
H00Q C00O H00R 109.5 . . ?
C00R C00O S01 99.9(7) . . ?
C00R C00O H00Q 111.8 . . ?
C00R C00O H00R 111.8 . . ?
S03 C00Q H00S 111.5 . . ?
S03 C00Q H00T 111.5 . . ?
H00S C00Q H00T 109.3 . . ?
C00Z C00Q S03 101.6(8) . . ?
C00Z C00Q H00S 111.5 . . ?
C00Z C00Q H00T 111.5 . . ?
C00M C00R C00O 107.6(6) . . ?
C00M C00R H00U 110.2 . . ?
C00M C00R H00V 110.2 . . ?
C00O C00R H00U 110.2 . . ?
C00O C00R H00V 110.2 . . ?
H00U C00R H00V 108.5 . . ?
S1 C00T H00W 110.4 . . ?
S1 C00T H00X 110.4 . . ?
H00W C00T H00X 108.6 . . ?
C00W C00T S1 106.5(6) . . ?
C00W C00T H00W 110.4 . . ?
C00W C00T H00X 110.4 . . ?
S2 C00U H00Y 109.8 . . ?
S2 C00U H 109.8 . . ?
H00Y C00U H 108.2 . . ?
C010 C00U S2 109.5(9) . . ?
C010 C00U H00Y 109.8 . . ?
C010 C00U H 109.8 . . ?
S1 C00V H00Z 111.5 . . ?
S1 C00V HC 111.5 . . ?
H00Z C00V HC 109.3 . . ?
C00X C00V S1 101.4(6) . . ?
C00X C00V H00Z 111.5 . . ?
C00X C00V HC 111.5 . . ?
C00T C00W HD 107.7 . . ?
C00T C00W HE 107.7 . . ?
HD C00W HE 107.1 . . ?
H00 C00W HF 108.5 . . ?
C00X C00W C00T 118.5(6) . . ?
C00X C00W HD 107.7 . . ?
C00X C00W HE 107.7 . . ?
C5 C00W H00 110.3 . . ?
C5 C00W HF 110.3 . . ?
C5 C00W C9 107.1(5) . . ?
C9 C00W H00 110.3 . . ?
C9 C00W HF 110.3 . . ?
C00V C00X H1 108.7 . . ?
C00V C00X HG 108.7 . . ?
C00W C00X C00V 114.2(6) . . ?
C00W C00X H1 108.7 . . ?
C00W C00X HG 108.7 . . ?
H1 C00X HG 107.6 . . ?
C00Q C00Z H2 107.7 . . ?
C00Q C00Z HH 107.7 . . ?
H2 C00Z HH 107.1 . . ?
C3 C00Z C00Q 118.4(9) . . ?
C3 C00Z H2 107.7 . . ?
C3 C00Z HH 107.7 . . ?
C00J C2 H2A 107.7 . . ?
C00J C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
C11 C2 C00J 118.3(14) . . ?
C11 C2 H2A 107.7 . . ?
C11 C2 H2B 107.7 . . ?
C00W C5 H5A 108.2 . . ?
C00W C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C7 C5 C00W 116.5(8) . . ?
C7 C5 H5A 108.2 . . ?
C7 C5 H5B 108.2 . . ?
C00M C6 H6A 110.0 . . ?
C00M C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C10 C6 C00M 108.6(10) . . ?
C10 C6 H6A 110.0 . . ?
C10 C6 H6B 110.0 . . ?
S04 C7 H7A 108.3 . . ?
S04 C7 H7B 108.3 . . ?
C5 C7 S04 116.0(7) . . ?
C5 C7 H7A 108.3 . . ?
C5 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C00U C010 H01A 110.0 . . ?
C00U C010 H01B 110.0 . . ?
C00U C010 C4 108.5(8) . . ?
H01A C010 H01B 108.4 . . ?
C4 C010 H01A 110.0 . . ?
C4 C010 H01B 110.0 . . ?
O1 Li12 O5 105.1(5) . . ?
O1 Li12 O007 115.1(4) . . ?
O4 Li12 O006 102.4(5) . . ?
O4 Li12 O008 110.6(5) . . ?
O4 Li12 O9 103.7(6) . . ?
O006 Li12 O008 113.6(5) . . ?
O006 Li12 O9 103.2(5) . . ?
O007 Li12 O5 112.4(5) . . ?
O8 Li12 O1 118.9(5) . . ?
O8 Li12 O5 99.4(4) . . ?
O8 Li12 O007 105.0(5) . . ?
O9 Li12 O008 121.2(4) . . ?
F00C P05 F2 94.1(4) . . ?
F00C P05 F3 91.7(3) . . ?
F00E P05 F00F 167.2(8) . . ?
F00E P05 F00L 86.4(8) . . ?
F00E P05 F10 93.7(8) . . ?
F00E P05 F14 84.0(7) . . ?
F00L P05 F00F 80.8(5) . . ?
F00N P05 F00E 100.5(12) . . ?
F00N P05 F00F 92.2(11) . . ?
F00N P05 F00L 170.1(11) . . ?
F00N P05 F10 92.0(7) . . ?
F00N P05 F14 88.6(7) . . ?
F1 P05 F00C 88.0(4) . . ?
F1 P05 F2 175.7(3) . . ?
F1 P05 F3 91.0(3) . . ?
F1 P05 F4 96.4(3) . . ?
F1 P05 F009 92.9(5) . . ?
F3 P05 F2 85.2(2) . . ?
F4 P05 F00C 90.2(3) . . ?
F4 P05 F2 87.4(3) . . ?
F4 P05 F3 172.4(3) . . ?
F4 P05 F009 88.5(6) . . ?
F009 P05 F00C 178.4(6) . . ?
F009 P05 F2 85.1(5) . . ?
F009 P05 F3 89.5(6) . . ?
F10 P05 F00F 87.7(7) . . ?
F10 P05 F00L 94.6(6) . . ?
F14 P05 F00F 94.5(5) . . ?
F14 P05 F00L 85.1(5) . . ?
F14 P05 F10 177.7(8) . . ?
S01 C10 H10A 109.4 . . ?
S01 C10 H10B 109.4 . . ?
C6 C10 S01 111.3(11) . . ?
C6 C10 H10A 109.4 . . ?
C6 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C010 C4 H4A 110.3 . . ?
C010 C4 H4B 110.3 . . ?
C010 C4 C1 107.3(11) . . ?
H4A C4 H4B 108.5 . . ?
C1 C4 H4A 110.3 . . ?
C1 C4 H4B 110.3 . . ?
S2 C1 H1A 110.7 . . ?
S2 C1 H1B 110.7 . . ?
C4 C1 S2 105.2(10) . . ?
C4 C1 H1A 110.7 . . ?
C4 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C00Z C3 H3A 109.4 . . ?
C00Z C3 H3B 109.4 . . ?
C00Z C3 C8 111.3(10) . . ?
H3A C3 H3B 108.0 . . ?
C8 C3 H3A 109.4 . . ?
C8 C3 H3B 109.4 . . ?
S03 C8 H8A 112.0 . . ?
S03 C8 H8B 112.0 . . ?
C3 C8 S03 98.7(7) . . ?
C3 C8 H8A 112.0 . . ?
C3 C8 H8B 112.0 . . ?
H8A C8 H8B 109.7 . . ?
S04 C9 H9A 112.0 . . ?
S04 C9 H9B 112.0 . . ?
C00W C9 S04 98.7(5) . . ?
C00W C9 H9A 112.0 . . ?
C00W C9 H9B 112.0 . . ?
H9A C9 H9B 109.7 . . ?
C00G C11 H11A 109.2 . . ?
C00G C11 H11B 109.2 . . ?
C2 C11 C00G 112.0(15) . . ?
C2 C11 H11A 109.2 . . ?
C2 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S01 O8 Li12 O1 -10.3(17) . . . . ?
S01 O8 Li12 O5 102.8(14) . . . . ?
S01 O8 Li12 O007 -140.8(14) . . . . ?
S01 C00I C00M C00R -31.5(3) . . . . ?
S01 C00I C00M C6 -25.3(6) . . . . ?
S01 C00O C00R C00M -40.3(6) . . . . ?
S1 O9 Li12 O4 -86.4(15) . . . . ?
S1 O9 Li12 O006 167.0(14) . . . . ?
S1 O9 Li12 O008 38.5(18) . . . . ?
S1 C00T C00W C00X -9.9(8) . . . . ?
S1 C00V C00X C00W -16.7(8) . . . . ?
S2 C00U C010 C4 23.9(14) . . . . ?
S02 O006 Li12 O4 -154.1(8) . . . . ?
S02 O006 Li12 O008 86.6(9) . . . . ?
S02 O006 Li12 O9 -46.5(9) . . . . ?
S02 C00G C11 C2 27.4(14) . . . . ?
S02 C00J C00K C 21.1(8) . . . . ?
S02 C00J C2 C11 2.9(14) . . . . ?
S03 O4 Li12 O006 76(2) . . . . ?
S03 O4 Li12 O008 -162.4(19) . . . . ?
S03 O4 Li12 O9 -31(2) . . . . ?
S03 C00Q C00Z C3 -12(2) . . . . ?
O00A S01 O008 Li12 -158.6(13) . . . . ?
O00A S01 C00I C00M 118.8(4) . . . . ?
O00A S01 C00O C00R -98.9(7) . . . . ?
O00D S02 O006 Li12 -47.1(14) . . . . ?
O00D S02 C00G C11 -132.1(9) . . . . ?
O00D S02 C00J C2 122.9(8) . . . . ?
O00H S2 O007 Li12 108.5(8) . . . . ?
O00H S2 C00U C010 100.9(13) . . . . ?
O00H S2 C1 C4 -150.0(9) . . . . ?
O00S S04 O5 Li12 -111.4(17) . . . . ?
O00S S04 C7 C5 -110.3(11) . . . . ?
O00S S04 C9 C00W 122.0(5) . . . . ?
O1 S02 C00G C 82.2(8) . . . . ?
O1 S02 C00J C00K -109.7(7) . . . . ?
O2 S1 O9 Li12 -117.5(14) . . . . ?
O2 S1 C00T C00W 110.5(6) . . . . ?
O2 S1 C00V C00X -104.8(6) . . . . ?
O3 S03 O4 Li12 67(2) . . . . ?
O3 S03 C00Q C00Z -108.4(11) . . . . ?
O3 S03 C8 C3 146.2(10) . . . . ?
O4 S03 C00Q C00Z 93.4(11) . . . . ?
O4 S03 C8 C3 -94.1(10) . . . . ?
O5 S04 C7 C5 128.8(13) . . . . ?
O5 S04 C9 C00W -114.3(9) . . . . ?
O006 S02 C00G C11 88.2(8) . . . . ?
O006 S02 C00J C2 -97.8(7) . . . . ?
O007 S2 C00U C010 -105.7(11) . . . . ?
O007 S2 C1 C4 100.1(9) . . . . ?
O008 S01 C00I C00M -115.2(4) . . . . ?
O008 S01 C00O C00R 131.5(7) . . . . ?
O8 S01 C00I C00M -100.2(4) . . . . ?
O8 S01 C10 C6 132.7(12) . . . . ?
O9 S1 C00T C00W -117.1(7) . . . . ?
O9 S1 C00V C00X 117.1(7) . . . . ?
O10 S01 O8 Li12 133.5(15) . . . . ?
O10 S01 C00I C00M 126.4(6) . . . . ?
O10 S01 C10 C6 -98.3(14) . . . . ?
C00G S02 O1 Li12 71.7(12) . . . . ?
C00G S02 O006 Li12 81.8(7) . . . . ?
C00G S02 C00J C00K 5.7(3) . . . . ?
C00G S02 C00J C2 12.4(6) . . . . ?
C00G C C00K C00J -45.2(9) . . . . ?
C00I S01 O008 Li12 75.4(13) . . . . ?
C00I S01 O8 Li12 4.1(16) . . . . ?
C00I S01 C00O C00R 19.5(5) . . . . ?
C00I S01 C10 C6 15.5(12) . . . . ?
C00I C00M C00R C00O 48.8(6) . . . . ?
C00I C00M C6 C10 37.7(12) . . . . ?
C00J S02 O1 Li12 177.5(9) . . . . ?
C00J S02 O006 Li12 -175.0(6) . . . . ?
C00J S02 C00G C -31.4(5) . . . . ?
C00J S02 C00G C11 -22.4(7) . . . . ?
C00J C2 C11 C00G -20.6(18) . . . . ?
C00K C C00G S02 47.7(8) . . . . ?
C00M C6 C10 S01 -33.3(15) . . . . ?
C00O S01 O008 Li12 -32.3(16) . . . . ?
C00O S01 C00I C00M 5.6(3) . . . . ?
C00Q S03 O4 Li12 -134.5(19) . . . . ?
C00Q S03 C8 C3 22.9(9) . . . . ?
C00Q C00Z C3 C8 31(3) . . . . ?
C00T S1 O9 Li12 117.1(14) . . . . ?
C00T S1 C00V C00X 9.3(6) . . . . ?
C00T C00W C00X C00V 18.5(9) . . . . ?
C00U S2 O007 Li12 -50.1(10) . . . . ?
C00U S2 C1 C4 -19.2(10) . . . . ?
C00U C010 C4 C1 -38.2(15) . . . . ?
C00V S1 O9 Li12 13.7(17) . . . . ?
C00V S1 C00T C00W -1.2(6) . . . . ?
C00W C5 C7 S04 -16.3(16) . . . . ?
C00Z C3 C8 S03 -32.6(17) . . . . ?
C5 C00W C9 S04 -12.0(8) . . . . ?
C7 S04 O5 Li12 12(2) . . . . ?
C7 S04 C9 C00W 4.7(5) . . . . ?
C010 C4 C1 S2 35.6(12) . . . . ?
O6 S02 O1 Li12 -55.6(14) . . . . ?
O6 S02 C00G C -156.8(7) . . . . ?
O6 S02 C00J C00K 130.5(6) . . . . ?
C10 S01 O8 Li12 -98.0(15) . . . . ?
C10 S01 C00I C00M 6.8(6) . . . . ?
C1 S2 O007 Li12 -151.8(7) . . . . ?
C1 S2 C00U C010 -1.9(11) . . . . ?
C8 S03 O4 Li12 -30(2) . . . . ?
C8 S03 C00Q C00Z -9.0(11) . . . . ?
C9 S04 O5 Li12 123.5(16) . . . . ?
C9 S04 C7 C5 6.4(11) . . . . ?
C9 C00W C5 C7 19.1(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.040
_oxdiff_exptl_absorpt_empirical_full_min 0.970
####################################################################### 
# 
# 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_190426litfo_sl_1_4-50c
_database_code_depnum_ccdc_archive 'CCDC 2292899'
loop_
_audit_author_name
_audit_author_address
'Yosuke Ugata'
;Yokohama National University
Japan
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2022-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H8 F3 Li O4.999 S2'
_chemical_formula_sum            'C5 H8 F3 Li O5 S2'
_chemical_formula_weight         276.15
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   8.5408(8)
_cell_length_b                   23.905(2)
_cell_length_c                   10.7593(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.014(7)
_cell_angle_gamma                90
_cell_volume                     2196.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6775
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.3310
_cell_measurement_theta_min      3.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.181
_diffrn_ambient_temperature      223
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   0.50    5.11    --    5.30 -37.00  91.00   50
  2  ω    -68.00 -18.00   0.50    5.11    --    5.30 -37.00  91.00  100
  3  ω     30.00  56.00   0.50    5.11    --    5.30  37.00-112.00   52
  4  ω    -83.00  44.00   0.50    5.11    --    5.30 -38.00   0.00  254
  5  ω    -27.00  23.00   0.50    5.11    --   -6.10 -57.00 -90.00  100
  6  ω     -6.00  83.00   0.50    5.11    --   -6.10  57.00 -60.00  178
  7  ω    -65.00 -38.00   0.50    5.11    --   -6.10 -57.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0668913000
_diffrn_orient_matrix_UB_12      -0.0138125000
_diffrn_orient_matrix_UB_13      -0.0250559000
_diffrn_orient_matrix_UB_21      0.0308331000
_diffrn_orient_matrix_UB_22      0.0024792000
_diffrn_orient_matrix_UB_23      -0.0605864000
_diffrn_orient_matrix_UB_31      0.0380709000
_diffrn_orient_matrix_UB_32      -0.0261770000
_diffrn_orient_matrix_UB_33      0.0076850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1981
_reflns_number_total             2380
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²+4.5821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: S002(0.5) O1(0.666) H2AA(0.5) H2AB(0.5) H2BC(0.5) H2BD(0.5)
 H5BC(0.5) H5BD(0.5) H5AA(0.5) H5AB(0.5) C3(0.5) H3A(0.5) H3B(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) S1(0.5) O3(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C5(H5BC,H5BD), C5(H5AA,H5AB), C6(H6A,H6B),
 C3(H3A,H3B), C1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.44370(8) 0.56848(3) 0.35990(6) 0.0301(2) Uani 1 1 d . . . . .
S002 S -0.0269(8) 0.7208(2) 0.3267(7) 0.0308(8) Uani 0.5 1 d . . P A 1
O003 O 0.1145(2) 0.71093(9) 0.4052(2) 0.0439(5) Uani 1 1 d . . . . .
O004 O 0.6000(2) 0.57180(8) 0.4096(2) 0.0428(5) Uani 1 1 d . . . . .
O005 O 0.3641(3) 0.51720(11) 0.3839(2) 0.0576(7) Uani 1 1 d . . . . .
O006 O 0.3535(3) 0.61782(11) 0.3776(2) 0.0592(7) Uani 1 1 d . . . . .
F007 F 0.3358(3) 0.56358(13) 0.1325(2) 0.0865(9) Uani 1 1 d . . . . .
F008 F 0.5415(4) 0.61083(14) 0.1545(2) 0.0977(10) Uani 1 1 d . . . . .
F009 F 0.5539(4) 0.52292(15) 0.1620(2) 0.1082(11) Uani 1 1 d . . . . .
C00A C 0.4700(4) 0.56629(15) 0.1931(3) 0.0504(8) Uani 1 1 d . . . . .
O1 O -0.1433(10) 0.7497(5) 0.3802(8) 0.121(4) Uani 0.666 1 d . . P A 2
C2 C 0.0229(4) 0.7297(2) 0.1781(3) 0.0618(10) Uani 1 1 d . . . . .
H2AA H -0.066062 0.745365 0.131123 0.074 Uiso 0.5 1 calc R U P A 1
H2AB H 0.110034 0.756234 0.173821 0.074 Uiso 0.5 1 calc R U P A 1
H2BC H -0.067322 0.745820 0.133505 0.074 Uiso 0.5 1 calc R U P A 2
H2BD H 0.109536 0.756541 0.177299 0.074 Uiso 0.5 1 calc R U P A 2
Li3 Li 0.250000 0.6637(3) 0.500000 0.0354(14) Uani 1 2 d S T P A .
C5 C -0.0453(7) 0.6386(3) 0.1574(6) 0.1006(19) Uani 1 1 d . . . . .
H5BC H -0.145963 0.649211 0.119168 0.121 Uiso 0.5 1 calc R U P B 2
H5BD H -0.014602 0.602690 0.121041 0.121 Uiso 0.5 1 calc R U P B 2
H5AA H 0.003530 0.601501 0.161760 0.121 Uiso 0.5 1 calc R U P C 1
H5AB H -0.129434 0.637434 0.094288 0.121 Uiso 0.5 1 calc R U P C 1
C6 C 0.0669(8) 0.6790(3) 0.1250(5) 0.0971(17) Uani 1 1 d . . . . .
H6A H 0.170800 0.667854 0.156207 0.117 Uiso 1 1 calc R U . . .
H6B H 0.071100 0.682682 0.034391 0.117 Uiso 1 1 calc R U . . .
C3 C -0.0662(9) 0.6311(4) 0.2782(8) 0.063(2) Uani 0.5 1 d . . P A 2
H3A H 0.010235 0.604917 0.314611 0.075 Uiso 0.5 1 calc R U P A 2
H3B H -0.172576 0.618514 0.296369 0.075 Uiso 0.5 1 calc R U P A 2
Li1 Li 0.250000 0.4737(3) 0.500000 0.0331(13) Uani 1 2 d S T P . .
C1 C -0.1285(9) 0.6579(3) 0.3146(9) 0.058(2) Uani 0.5 1 d . . P A 1
H1A H -0.242332 0.662989 0.311600 0.070 Uiso 0.5 1 calc R U P A 1
H1B H -0.099133 0.631187 0.380118 0.070 Uiso 0.5 1 calc R U P A 1
S1 S -0.0268(8) 0.7116(3) 0.3346(7) 0.0493(16) Uani 0.5 1 d . . P A 2
O3 O -0.1152(19) 0.7688(4) 0.3549(16) 0.074(5) Uani 0.3333 1 d . . 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
S001 O004 1.432(2) . ?
S001 O005 1.427(2) . ?
S001 O006 1.424(2) . ?
S001 C00A 1.813(3) . ?
S002 O003 1.480(7) . ?
S002 C2 1.675(8) . ?
S002 C1 1.740(8) . ?
S002 O3 1.410(13) . ?
O003 Li3 1.900(4) . ?
O003 S1 1.415(8) . ?
O004 Li1 1.930(4) 5_666 ?
O005 Li1 1.906(4) . ?
O006 Li3 1.939(4) . ?
F007 C00A 1.309(4) . ?
F008 C00A 1.299(4) . ?
F009 C00A 1.307(4) . ?
O1 S1 1.442(10) . ?
C2 H2AA 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2BC 0.9800 . ?
C2 H2BD 0.9800 . ?
C2 C6 1.394(7) . ?
C2 S1 1.796(8) . ?
C5 H5BC 0.9800 . ?
C5 H5BD 0.9800 . ?
C5 H5AA 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 C6 1.409(8) . ?
C5 C3 1.328(10) . ?
C5 C1 1.903(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 S1 2.045(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 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
O004 S001 C00A 103.93(15) . . ?
O005 S001 O004 115.06(14) . . ?
O005 S001 C00A 102.83(15) . . ?
O006 S001 O004 114.03(15) . . ?
O006 S001 O005 115.27(18) . . ?
O006 S001 C00A 103.49(15) . . ?
O003 S002 C2 110.2(4) . . ?
O003 S002 C1 107.8(4) . . ?
C2 S002 C1 100.0(5) . . ?
O3 S002 O003 116.2(8) . . ?
O3 S002 C2 104.3(8) . . ?
O3 S002 C1 116.9(8) . . ?
S002 O003 Li3 152.1(3) . . ?
S1 O003 Li3 143.2(3) . . ?
S001 O004 Li1 139.76(19) . 5_666 ?
S001 O005 Li1 146.9(2) . . ?
S001 O006 Li3 144.5(2) . . ?
F007 C00A S001 111.8(2) . . ?
F008 C00A S001 111.1(3) . . ?
F008 C00A F007 107.1(3) . . ?
F008 C00A F009 107.8(3) . . ?
F009 C00A S001 110.7(2) . . ?
F009 C00A F007 108.2(3) . . ?
S002 C2 H2AA 109.5 . . ?
S002 C2 H2AB 109.5 . . ?
H2AA C2 H2AB 108.1 . . ?
H2BC C2 H2BD 108.9 . . ?
C6 C2 S002 110.8(4) . . ?
C6 C2 H2AA 109.5 . . ?
C6 C2 H2AB 109.5 . . ?
C6 C2 H2BC 110.9 . . ?
C6 C2 H2BD 110.9 . . ?
C6 C2 S1 104.2(4) . . ?
S1 C2 H2BC 110.9 . . ?
S1 C2 H2BD 110.9 . . ?
O003 Li3 O003 107.2(3) . 2_556 ?
O003 Li3 O006 104.61(10) . . ?
O003 Li3 O006 114.83(11) 2_556 . ?
O003 Li3 O006 104.61(10) 2_556 2_556 ?
O003 Li3 O006 114.83(11) . 2_556 ?
O006 Li3 O006 111.1(4) . 2_556 ?
H5BC C5 H5BD 107.4 . . ?
H5AA C5 H5AB 108.3 . . ?
C6 C5 H5BC 108.3 . . ?
C6 C5 H5BD 108.3 . . ?
C6 C5 H5AA 110.0 . . ?
C6 C5 H5AB 110.0 . . ?
C6 C5 C1 108.7(4) . . ?
C3 C5 H5BC 108.3 . . ?
C3 C5 H5BD 108.3 . . ?
C3 C5 C6 116.0(6) . . ?
C1 C5 H5AA 110.0 . . ?
C1 C5 H5AB 110.0 . . ?
C2 C6 C5 107.8(5) . . ?
C2 C6 H6A 110.2 . . ?
C2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C5 C3 H3A 112.2 . . ?
C5 C3 H3B 112.2 . . ?
C5 C3 S1 98.0(6) . . ?
H3A C3 H3B 109.8 . . ?
S1 C3 H3A 112.2 . . ?
S1 C3 H3B 112.2 . . ?
O004 Li1 O004 111.4(3) 6_565 5_666 ?
O005 Li1 O004 107.14(10) . 5_666 ?
O005 Li1 O004 108.66(10) 2_556 5_666 ?
O005 Li1 O004 108.66(10) . 6_565 ?
O005 Li1 O004 107.14(10) 2_556 6_565 ?
O005 Li1 O005 113.9(4) 2_556 . ?
S002 C1 C5 94.7(5) . . ?
S002 C1 H1A 112.8 . . ?
S002 C1 H1B 112.8 . . ?
C5 C1 H1A 112.8 . . ?
C5 C1 H1B 112.8 . . ?
H1A C1 H1B 110.2 . . ?
O003 S1 O1 114.3(6) . . ?
O003 S1 C2 107.0(4) . . ?
O003 S1 C3 106.4(4) . . ?
O1 S1 C2 110.1(6) . . ?
O1 S1 C3 125.8(6) . . ?
C2 S1 C3 89.3(4) . . ?

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
S002 C2 C6 C5 46.1(6) . . . . ?
O003 S002 C2 C6 73.4(5) . . . . ?
O003 S002 C1 C5 -97.8(5) . . . . ?
O004 S001 O005 Li1 80.1(4) . . . . ?
O004 S001 O006 Li3 -69.8(4) . . . . ?
O004 S001 C00A F007 -179.5(2) . . . . ?
O004 S001 C00A F008 -60.0(3) . . . . ?
O004 S001 C00A F009 59.7(3) . . . . ?
O005 S001 O004 Li1 2.5(3) . . . 5_666 ?
O005 S001 O006 Li3 66.6(4) . . . . ?
O005 S001 C00A F007 60.2(3) . . . . ?
O005 S001 C00A F008 179.8(3) . . . . ?
O005 S001 C00A F009 -60.5(3) . . . . ?
O006 S001 O004 Li1 138.9(2) . . . 5_666 ?
O006 S001 O005 Li1 -55.8(4) . . . . ?
O006 S001 C00A F007 -60.1(3) . . . . ?
O006 S001 C00A F008 59.4(3) . . . . ?
O006 S001 C00A F009 179.1(3) . . . . ?
C00A S001 O004 Li1 -109.2(3) . . . 5_666 ?
C00A S001 O005 Li1 -167.6(3) . . . . ?
C00A S001 O006 Li3 178.0(4) . . . . ?
C2 S002 O003 Li3 -105.8(6) . . . . ?
C2 S002 C1 C5 17.3(5) . . . . ?
Li3 O003 S1 O1 120.8(7) . . . . ?
Li3 O003 S1 C2 -117.0(4) . . . . ?
Li3 O003 S1 C3 -22.5(7) . . . . ?
C6 C2 S1 O003 84.1(5) . . . . ?
C6 C2 S1 O1 -151.1(6) . . . . ?
C6 C2 S1 C3 -22.9(5) . . . . ?
C6 C5 C3 S1 33.5(8) . . . . ?
C3 C5 C6 C2 -57.5(8) . . . . ?
C1 S002 O003 Li3 2.4(10) . . . . ?
C1 S002 C2 C6 -39.9(6) . . . . ?
C1 C5 C6 C2 -30.1(6) . . . . ?
S1 C2 C6 C5 45.7(6) . . . . ?
O3 S002 O003 Li3 135.8(9) . . . . ?
O3 S002 C2 C6 -161.2(8) . . . . ?
O3 S002 C1 C5 129.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.311
_oxdiff_exptl_absorpt_empirical_full_min 0.475
