#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:58:07 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292890 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/14/1571422.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_1571422
loop_
_publ_author_name
'Philippi, Frederik'
'Middendorf, Maleen'
'Shigenobu, Keisuke'
'Matsuyama, Yuna'
'Palumbo, Oriele'
'Pugh, David'
'Sudoh, Taku'
'Dokko, Kaoru'
'Watanabe, Masayoshi'
'Schönhoff, Monika'
'Shinoda, Wataru'
'Ueno, Kazuhide'
_publ_section_title
;
 Evolving better solvate electrolytes for lithium secondary batteries.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7342
_journal_page_last               7358
_journal_paper_doi               10.1039/d4sc01492h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C10 H19 F3 Li N O4 S2'
_chemical_formula_sum            'C10 H19 F3 Li N O4 S2'
_chemical_formula_weight         345.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.238(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.3674(12)
_cell_length_b                   5.7733(2)
_cell_length_c                   24.0521(8)
_cell_measurement_reflns_used    2955
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      71.7900
_cell_measurement_theta_min      4.5790
_cell_volume                     3264.7(2)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  33.00   0.50   19.77    --    0.00 -19.00   0.00   54
  2  ω    -83.00 -38.00   0.50   19.77    --    0.00 -19.00   0.00   90
  3  ω     30.00  88.00   0.50   19.77    --    0.00  77.00  90.00  116
  4  ω    -36.00  38.00   0.50   19.77    --    0.00  57.00  60.00  148
  5  ω     66.00 185.00   0.50   79.07    --   95.70  61.00  60.00  238
  6  ω     53.00 173.00   0.50   79.07    --   95.70  82.00 120.00  240
  7  ω     88.00 158.00   0.50   79.07    --   95.70  61.00-150.00  140
  8  ω     30.00 121.00   0.50   79.07    --   95.70 -61.00   0.00  182
  9  ω     80.00 167.00   0.50   79.07    --   95.70  45.00  90.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.418
_diffrn_reflns_theta_min         3.760
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33269
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0639
_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)+(0.1258P)²+0.4332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.1994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2418
_reflns_number_total             3103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01492h3.cif
_cod_data_source_block           LiSLTfN5
_cod_depositor_comments
'Adding full bibliography for 1571419--1571424.cif.'
_cod_database_code               1571422
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.525
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C3A) = Uanis(C4) = Uanis(C4A) = Uanis(C5) = Uanis(C5A) =
Uanis(C6) = Uanis(C6A)
4. Others
 Fixed Sof: H2AA(0.5) H2AB(0.5) H2BC(0.5) H2BD(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 H6C(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) C5A(0.5)
 H5AA(0.5) H5AB(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C3A(H3AA,
 H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.32426(3) 0.68387(10) 0.73967(3) 0.0536(3) Uani 1 1 d . . . . .
S2 S 0.23926(4) 0.99438(11) 0.57305(3) 0.0610(3) Uani 1 1 d . . . . .
F1 F 0.43201(11) 0.7669(5) 0.78515(12) 0.1095(9) Uani 1 1 d . . . . .
F2 F 0.39432(13) 0.5382(7) 0.83465(11) 0.1266(11) Uani 1 1 d . . . . .
F3 F 0.37664(15) 0.9031(6) 0.83329(13) 0.1472(13) Uani 1 1 d . . . . .
O1 O 0.32278(10) 0.9031(3) 0.71058(11) 0.0732(7) Uani 1 1 d . . . . .
O2 O 0.27949(11) 0.6414(4) 0.76731(11) 0.0702(7) Uani 1 1 d . . . . .
O3 O 0.24594(12) 1.1857(3) 0.61292(9) 0.0693(7) Uani 1 1 d . . . . .
O4 O 0.28875(12) 0.9296(5) 0.55469(11) 0.0850(8) Uani 1 1 d . . . . .
N1 N 0.33404(12) 0.4725(4) 0.70682(11) 0.0565(6) Uani 1 1 d . . . . .
C1 C 0.3852(2) 0.7243(8) 0.80153(18) 0.0868(12) Uani 1 1 d . . . . .
C2 C 0.37022(17) 0.4874(6) 0.66635(15) 0.0722(10) Uani 1 1 d D . . . .
H2AA H 0.380018 0.649859 0.662009 0.087 Uiso 0.5 1 calc R U P A 1
H2AB H 0.348901 0.430160 0.628477 0.087 Uiso 0.5 1 calc R U P A 1
H2BC H 0.345584 0.492398 0.626951 0.087 Uiso 0.5 1 calc R U P B 2
H2BD H 0.391505 0.633289 0.673286 0.087 Uiso 0.5 1 calc R U P B 2
C3 C 0.4237(6) 0.349(2) 0.6869(6) 0.1084(19) Uani 0.5 1 d D . P C 1
H3A H 0.413045 0.196809 0.698759 0.130 Uiso 0.5 1 calc R U P C 1
H3B H 0.446904 0.425046 0.721657 0.130 Uiso 0.5 1 calc R U P C 1
C4 C 0.4616(6) 0.309(2) 0.6466(5) 0.1084(19) Uani 0.5 1 d . . P C 1
H4A H 0.501024 0.287724 0.669422 0.130 Uiso 0.5 1 calc R U P C 1
H4B H 0.460354 0.445647 0.622134 0.130 Uiso 0.5 1 calc R U P C 1
C5 C 0.4418(5) 0.087(2) 0.6072(5) 0.1084(19) Uani 0.5 1 d . . P C 1
H5A H 0.441286 -0.045045 0.632510 0.130 Uiso 0.5 1 calc R U P C 1
H5B H 0.402577 0.113435 0.584448 0.130 Uiso 0.5 1 calc R U P C 1
C6 C 0.4728(5) 0.029(2) 0.5708(6) 0.1084(19) Uani 0.5 1 d . . P C 1
H6A H 0.452117 -0.084435 0.543334 0.163 Uiso 0.5 1 calc R U P C 1
H6B H 0.508673 -0.037806 0.592390 0.163 Uiso 0.5 1 calc R U P C 1
H6C H 0.480100 0.165142 0.550372 0.163 Uiso 0.5 1 calc R U P C 1
C3A C 0.4089(6) 0.305(2) 0.6704(6) 0.1084(19) Uani 0.5 1 d D . P C 2
H3AA H 0.388578 0.157956 0.669699 0.130 Uiso 0.5 1 calc R U P C 2
H3AB H 0.437561 0.315217 0.707465 0.130 Uiso 0.5 1 calc R U P C 2
C4A C 0.4384(5) 0.303(2) 0.6232(5) 0.1084(19) Uani 0.5 1 d . . P C 2
H4AA H 0.409190 0.306028 0.586313 0.130 Uiso 0.5 1 calc R U P C 2
H4AB H 0.460325 0.446428 0.625789 0.130 Uiso 0.5 1 calc R U P C 2
C5A C 0.4759(5) 0.112(2) 0.6217(5) 0.1084(19) Uani 0.5 1 d . . P C 2
H5AA H 0.456339 -0.031447 0.626512 0.130 Uiso 0.5 1 calc R U P C 2
H5AB H 0.509163 0.126496 0.654945 0.130 Uiso 0.5 1 calc R U P C 2
C6A C 0.4965(5) 0.091(2) 0.5688(5) 0.1084(19) Uani 0.5 1 d . . P C 2
H6AA H 0.464794 0.110115 0.535024 0.163 Uiso 0.5 1 calc R U P C 2
H6AB H 0.513221 -0.061446 0.567932 0.163 Uiso 0.5 1 calc R U P C 2
H6AC H 0.524884 0.208661 0.569122 0.163 Uiso 0.5 1 calc R U P C 2
C7 C 0.20775(16) 0.7557(5) 0.60048(15) 0.0689(9) Uani 1 1 d . . . . .
H7A H 0.231348 0.616648 0.603015 0.083 Uiso 1 1 calc R U . . .
H7B H 0.203216 0.791134 0.638868 0.083 Uiso 1 1 calc R U . . .
C8 C 0.15115(19) 0.7204(7) 0.55848(19) 0.0859(12) Uani 1 1 d . . . . .
H8A H 0.123701 0.662134 0.578455 0.103 Uiso 1 1 calc R U . . .
H8B H 0.154353 0.606860 0.529216 0.103 Uiso 1 1 calc R U . . .
C9 C 0.13099(19) 0.9550(8) 0.52981(18) 0.0913(12) Uani 1 1 d . . . . .
H9A H 0.098766 0.933541 0.495905 0.110 Uiso 1 1 calc R U . . .
H9B H 0.119323 1.058567 0.556913 0.110 Uiso 1 1 calc R U . . .
C10 C 0.18073(17) 1.0521(6) 0.51288(14) 0.0729(10) Uani 1 1 d . . . . .
H10A H 0.176217 1.218941 0.505675 0.087 Uiso 1 1 calc R U . . .
H10B H 0.185733 0.975724 0.478146 0.087 Uiso 1 1 calc R U . . .
Li1 Li 0.2818(2) 1.1944(7) 0.6990(2) 0.0555(12) Uani 1 1 d . . . . .
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'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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
O1 S1 N1 116.35(14) . . ?
O1 S1 C1 101.3(2) . . ?
O2 S1 O1 116.63(13) . . ?
O2 S1 N1 110.34(13) . . ?
O2 S1 C1 101.47(18) . . ?
N1 S1 C1 108.97(18) . . ?
O3 S2 C7 109.22(16) . . ?
O3 S2 C10 108.91(16) . . ?
O4 S2 O3 116.47(16) . . ?
O4 S2 C7 112.90(17) . . ?
O4 S2 C10 110.92(17) . . ?
C10 S2 C7 96.57(17) . . ?
S1 O1 Li1 141.0(2) . . ?
S1 O2 Li1 160.79(19) . 4_546 ?
S2 O3 Li1 129.89(18) . . ?
S1 N1 Li1 120.5(2) . 1_545 ?
C2 N1 S1 120.15(19) . . ?
C2 N1 Li1 117.0(2) . 1_545 ?
F1 C1 S1 111.2(3) . . ?
F1 C1 F3 107.7(4) . . ?
F2 C1 S1 111.1(3) . . ?
F2 C1 F1 108.0(4) . . ?
F2 C1 F3 108.1(4) . . ?
F3 C1 S1 110.5(3) . . ?
N1 C2 H2AA 109.3 . . ?
N1 C2 H2AB 109.3 . . ?
N1 C2 H2BC 108.6 . . ?
N1 C2 H2BD 108.6 . . ?
N1 C2 C3 111.7(6) . . ?
H2AA C2 H2AB 107.9 . . ?
H2BC C2 H2BD 107.6 . . ?
C3 C2 H2AA 109.3 . . ?
C3 C2 H2AB 109.3 . . ?
C3A C2 N1 114.7(7) . . ?
C3A C2 H2BC 108.6 . . ?
C3A C2 H2BD 108.6 . . ?
C2 C3 H3A 107.5 . . ?
C2 C3 H3B 107.5 . . ?
C2 C3 C4 119.4(10) . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.2(9) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 108.0 . . ?
C4 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 C4 117.3(10) . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C3A H3AA 108.8 . . ?
C2 C3A H3AB 108.8 . . ?
C2 C3A C4A 113.8(10) . . ?
H3AA C3A H3AB 107.7 . . ?
C4A C3A H3AA 108.8 . . ?
C4A C3A H3AB 108.8 . . ?
C3A C4A H4AA 107.9 . . ?
C3A C4A H4AB 107.9 . . ?
H4AA C4A H4AB 107.2 . . ?
C5A C4A C3A 117.5(9) . . ?
C5A C4A H4AA 107.9 . . ?
C5A C4A H4AB 107.9 . . ?
C4A C5A H5AA 108.2 . . ?
C4A C5A H5AB 108.2 . . ?
C4A C5A C6A 116.4(10) . . ?
H5AA C5A H5AB 107.3 . . ?
C6A C5A H5AA 108.2 . . ?
C6A C5A H5AB 108.2 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
S2 C7 H7A 110.7 . . ?
S2 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 S2 105.4(2) . . ?
C8 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
C7 C8 C9 108.2(3) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 C8 105.5(3) . . ?
C10 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
S2 C10 H10A 110.9 . . ?
S2 C10 H10B 110.9 . . ?
C9 C10 S2 104.1(2) . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
O1 Li1 O3 101.1(2) . . ?
O1 Li1 N1 112.7(3) . 1_565 ?
O2 Li1 O1 103.4(2) 4_556 . ?
O2 Li1 O3 104.8(3) 4_556 . ?
O2 Li1 N1 129.3(3) 4_556 1_565 ?
O3 Li1 N1 101.9(2) . 1_565 ?
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
S1 O1 1.442(2) . ?
S1 O2 1.440(2) . ?
S1 N1 1.506(2) . ?
S1 C1 1.820(4) . ?
S2 O3 1.443(2) . ?
S2 O4 1.438(3) . ?
S2 C7 1.786(3) . ?
S2 C10 1.776(4) . ?
F1 C1 1.324(5) . ?
F2 C1 1.321(5) . ?
F3 C1 1.333(4) . ?
O1 Li1 1.938(5) . ?
O2 Li1 1.900(6) 4_546 ?
O3 Li1 2.026(5) . ?
N1 C2 1.478(4) . ?
N1 Li1 2.028(6) 1_545 ?
C2 H2AA 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2BC 0.9800 . ?
C2 H2BD 0.9800 . ?
C2 C3 1.498(11) . ?
C2 C3A 1.400(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.523(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.590(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.342(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A C4A 1.494(15) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A C5A 1.437(15) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A C6A 1.490(13) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A H6AC 0.9700 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.494(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.540(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.486(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 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
S1 N1 C2 C3 113.2(7) . . . . ?
S1 N1 C2 C3A 135.5(7) . . . . ?
S2 C7 C8 C9 -28.0(4) . . . . ?
O1 S1 O2 Li1 -17.7(8) . . . 4_546 ?
O1 S1 N1 C2 32.9(3) . . . . ?
O1 S1 N1 Li1 -129.4(2) . . . 1_545 ?
O1 S1 C1 F1 -59.5(3) . . . . ?
O1 S1 C1 F2 -179.8(3) . . . . ?
O1 S1 C1 F3 60.1(4) . . . . ?
O2 S1 O1 Li1 6.6(4) . . . . ?
O2 S1 N1 C2 168.7(2) . . . . ?
O2 S1 N1 Li1 6.4(3) . . . 1_545 ?
O2 S1 C1 F1 -179.9(3) . . . . ?
O2 S1 C1 F2 59.7(3) . . . . ?
O2 S1 C1 F3 -60.4(4) . . . . ?
O3 S2 C7 C8 115.3(3) . . . . ?
O3 S2 C10 C9 -89.1(3) . . . . ?
O4 S2 O3 Li1 -78.6(3) . . . . ?
O4 S2 C7 C8 -113.4(3) . . . . ?
O4 S2 C10 C9 141.5(3) . . . . ?
N1 S1 O1 Li1 139.6(3) . . . . ?
N1 S1 O2 Li1 -153.4(7) . . . 4_546 ?
N1 S1 C1 F1 63.7(4) . . . . ?
N1 S1 C1 F2 -56.7(3) . . . . ?
N1 S1 C1 F3 -176.8(3) . . . . ?
N1 C2 C3 C4 169.7(9) . . . . ?
N1 C2 C3A C4A 170.8(8) . . . . ?
C1 S1 O1 Li1 -102.5(4) . . . . ?
C1 S1 O2 Li1 91.2(7) . . . 4_546 ?
C1 S1 N1 C2 -80.7(3) . . . . ?
C1 S1 N1 Li1 117.0(3) . . . 1_545 ?
C2 C3 C4 C5 -86.6(13) . . . . ?
C2 C3A C4A C5A -175.9(13) . . . . ?
C3 C4 C5 C6 -178.0(11) . . . . ?
C3A C4A C5A C6A 169.2(11) . . . . ?
C7 S2 O3 Li1 50.8(3) . . . . ?
C7 S2 C10 C9 23.9(3) . . . . ?
C7 C8 C9 C10 47.0(4) . . . . ?
C8 C9 C10 S2 -42.6(4) . . . . ?
C10 S2 O3 Li1 155.1(3) . . . . ?
C10 S2 C7 C8 2.6(3) . . . . ?
Li1 N1 C2 C3 -83.9(7) 1_545 . . . ?
Li1 N1 C2 C3A -61.6(8) 1_545 . . . ?
