# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_LiNTfAc
_database_code_depnum_ccdc_archive 'CCDC 2336048'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H3 F3 Li N O3 S'
_chemical_formula_sum            'C3 H3 F3 Li N O3 S'
_chemical_formula_weight         197.06
_chemical_absolute_configuration unk
_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 0.0181 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'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   63.7924(10)
_cell_length_b                   9.60050(10)
_cell_length_c                   17.2224(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2020(10)
_cell_angle_gamma                90
_cell_volume                     10547.6(2)
_cell_formula_units_Z            60
_cell_measurement_reflns_used    27005
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      71.5850
_cell_measurement_theta_min      5.0530
_shelx_estimated_absorpt_T_max   0.555
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    4.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44421
_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    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       77
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35303
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.772
_diffrn_reflns_theta_min         5.136
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  38.22   0.38    4.48    --   45.70 -48.00  60.00   69
  2  ω     42.00  67.08   0.38    4.48    --   45.70  81.00  53.00   66
  3  ω     -1.00  24.08   0.38    4.48    --   45.70 -81.00 -69.00   66
  4  ω     41.00  66.08   0.38    4.48    --   45.70  48.00-151.00   66
  5  ω     94.00 119.08   0.38   17.92    --   98.30  48.00-151.00   66
  6  ω     76.00 101.08   0.38   17.92    --   98.30 -81.00 -69.00   66
  7  ω    102.00 128.22   0.38   17.92    --   98.30  81.00  53.00   69
  8  ω     77.00 102.08   0.38   17.92    --   98.30 -48.00  60.00   66
  9  ω      4.00  31.36   0.38    4.48    --   45.70  57.00 120.00   72
 10  ω     35.00 118.22   0.38    4.48    --   45.70  57.00 120.00  219
 11  ω    -35.00  87.36   0.38    4.48    --   45.70 -57.00 -60.00  322
 12  ω     62.00 101.14   0.38   17.92    --   98.30  61.00 150.00  103
 13  ω     27.00 107.18   0.38   17.92    --   98.30 -77.00 -30.00  211
 14  ω     65.00 187.74   0.38   17.92    --   98.30  45.00 -60.00  323
 15  ω    107.00 187.18   0.38   17.92    --   98.30  61.00 150.00  211
 16  ω     18.00 179.12   0.38   17.92    --   98.30  30.00  60.00  424
 17  ω    157.00 183.22   0.38   17.92    --   98.30  61.00 120.00   69
 18  ω     96.00 122.22   0.38   17.92    --   98.30  61.00-180.00   69
 19  ω     62.00 146.36   0.38   17.92    --   98.30  61.00 120.00  222
;
_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_source                   ?
_reflns_Friedel_coverage         0.684
_reflns_Friedel_fraction_full    0.784
_reflns_Friedel_fraction_max     0.750
_reflns_number_gt                16087
_reflns_number_total             17816
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.017(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1634
_refine_ls_number_reflns         17816
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      29.506
_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)+(0.0417P)²+41.0339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1406
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.983(19)
 0.017(19)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N13-F3 = N13-F3A
 1.34 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
Uanis(F1) = Uanis(F2) = Uanis(F3) = Uanis(F1A) = Uanis(F2A) = Uanis(F3A)
Uanis(F28) = Uanis(F29) = Uanis(F30) = Uanis(F28A) = Uanis(F29A) = Uanis(F30A)
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F28A)=Sof(F29A)=Sof(F30A)=1-FVAR(2)
 Sof(F28)=Sof(F29)=Sof(F30)=FVAR(2)
6.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C36(H36A,
 H36B,H36C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C)
;
_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
S1 S 0.13450(2) 0.66028(18) -0.03652(8) 0.0311(3) Uani 1 1 d . . . . .
S2 S 0.14045(3) 0.45590(19) 0.25293(9) 0.0422(4) Uani 1 1 d . . . . .
S3 S 0.26157(3) 0.4761(2) -0.03749(11) 0.0484(4) Uani 1 1 d . . . . .
S4 S 0.26888(3) 0.67353(18) 0.25136(10) 0.0377(4) Uani 1 1 d . . . . .
S5 S 0.24344(3) 1.05179(19) 0.47611(11) 0.0448(4) Uani 1 1 d . . . . .
S6 S 0.36802(3) 1.0126(2) 0.30210(10) 0.0465(5) Uani 1 1 d . . . . .
S7 S 0.34281(3) 0.51944(19) 0.26220(10) 0.0410(4) Uani 1 1 d . . . . .
S8 S 0.33335(3) 0.65602(18) 0.52386(9) 0.0334(3) Uani 1 1 d . . . . .
S9 S 0.33315(2) 0.46186(18) 0.81475(9) 0.0337(3) Uani 1 1 d . . . . .
S10 S 0.46073(2) 0.63523(17) 0.84993(8) 0.0295(3) Uani 1 1 d . . . . .
S11 S 0.46184(3) 0.43633(19) 0.55866(10) 0.0441(4) Uani 1 1 d . . . . .
S12 S 0.43349(3) 0.93954(18) 0.62004(9) 0.0372(4) Uani 1 1 d . . . . .
S13 S 0.56095(3) 0.13149(18) 0.67048(9) 0.0385(4) Uani 1 1 d . . . . .
S14 S 0.53121(2) 0.48079(17) 0.88749(8) 0.0277(3) Uani 1 1 d . . . . .
S15 S 0.56448(3) -0.01978(19) 0.92992(9) 0.0381(4) Uani 1 1 d . . . . .
F1 F 0.13265(16) 0.4212(9) -0.1077(6) 0.0783(15) Uani 0.664(9) 1 d . . P A 1
F2 F 0.11651(18) 0.4244(11) -0.0111(8) 0.0783(15) Uani 0.664(9) 1 d . . P A 1
F3 F 0.15212(16) 0.4185(10) -0.0057(7) 0.0783(15) Uani 0.664(9) 1 d D . P A 1
F1A F 0.1474(3) 0.439(2) 0.0378(14) 0.0783(15) Uani 0.336(9) 1 d . . P A 2
F2A F 0.1474(3) 0.4192(18) -0.0858(13) 0.0783(15) Uani 0.336(9) 1 d . . P A 2
F3A F 0.1220(4) 0.408(2) 0.0115(16) 0.0783(15) Uani 0.336(9) 1 d D . P A 2
F4 F 0.15694(10) 0.6545(7) 0.3354(3) 0.0814(18) Uani 1 1 d . . . . .
F5 F 0.14535(11) 0.4863(7) 0.4022(3) 0.0848(19) Uani 1 1 d . . . . .
F6 F 0.12471(10) 0.6324(8) 0.3499(4) 0.100(2) Uani 1 1 d . U . . .
F7 F 0.24294(10) 0.6738(7) -0.1144(4) 0.0859(19) Uani 1 1 d . . . . .
F8 F 0.25435(13) 0.5065(7) -0.1854(3) 0.098(2) Uani 1 1 d . . . . .
F9 F 0.27526(10) 0.6552(9) -0.1363(5) 0.110(3) Uani 1 1 d . . . . .
F10 F 0.25302(9) 0.4294(6) 0.2223(5) 0.096(2) Uani 1 1 d . U . . .
F11 F 0.28602(9) 0.4362(6) 0.2158(4) 0.0830(18) Uani 1 1 d . . . . .
F12 F 0.27164(12) 0.4354(6) 0.3261(4) 0.094(2) Uani 1 1 d . . . . .
F13 F 0.25275(12) 1.1215(8) 0.3343(3) 0.095(2) Uani 1 1 d . . . . .
F14 F 0.21985(10) 1.1161(7) 0.3584(4) 0.089(2) Uani 1 1 d . . . . .
F15 F 0.23816(11) 1.2857(5) 0.4000(3) 0.0787(18) Uani 1 1 d . . . . .
F16 F 0.35533(9) 1.0794(7) 0.4420(3) 0.0785(19) Uani 1 1 d . . . . .
F17 F 0.36927(10) 1.2474(6) 0.3817(3) 0.0717(16) Uani 1 1 d . . . . .
F18 F 0.38867(9) 1.0811(7) 0.4271(3) 0.0762(16) Uani 1 1 d . . . . .
F19 F 0.32100(10) 0.5936(8) 0.1396(3) 0.0874(19) Uani 1 1 d . . . . .
F20 F 0.35356(11) 0.5758(9) 0.1200(3) 0.095(2) Uani 1 1 d . . . . .
F21 F 0.34100(14) 0.7490(7) 0.1823(4) 0.097(2) Uani 1 1 d . . . . .
F22 F 0.33355(12) 0.4102(6) 0.4570(3) 0.087(2) Uani 1 1 d . . . . .
F23 F 0.31354(9) 0.4267(6) 0.5553(4) 0.0816(18) Uani 1 1 d . . . . .
F24 F 0.34637(10) 0.4131(6) 0.5708(4) 0.089(2) Uani 1 1 d . . . . .
F25 F 0.31840(10) 0.6522(8) 0.9060(4) 0.100(2) Uani 1 1 d . . . . .
F26 F 0.33815(11) 0.5019(6) 0.9626(3) 0.0777(17) Uani 1 1 d . . . . .
F27 F 0.35116(9) 0.6620(6) 0.8927(3) 0.0716(15) Uani 1 1 d . . . . .
F28 F 0.46279(19) 0.3920(10) 0.9198(6) 0.0632(14) Uani 0.578(10) 1 d . . P B 1
F29 F 0.44444(16) 0.3909(10) 0.8146(7) 0.0632(14) Uani 0.578(10) 1 d . . P B 1
F30 F 0.4780(2) 0.4025(15) 0.8091(7) 0.0632(14) Uani 0.578(10) 1 d . . P B 1
F28A F 0.4795(3) 0.393(2) 0.8331(10) 0.0632(14) Uani 0.422(10) 1 d . . P B 2
F29A F 0.4520(2) 0.3903(13) 0.9033(9) 0.0632(14) Uani 0.422(10) 1 d . . P B 2
F30A F 0.4492(2) 0.4122(14) 0.7777(10) 0.0632(14) Uani 0.422(10) 1 d . . P B 2
F31 F 0.44618(9) 0.6347(6) 0.4734(3) 0.0773(17) Uani 1 1 d . . . . .
F32 F 0.47882(11) 0.6189(9) 0.4679(5) 0.108(3) Uani 1 1 d . . . . .
F33 F 0.46004(12) 0.4708(7) 0.4084(3) 0.091(2) Uani 1 1 d . . . . .
F34 F 0.41751(9) 1.1293(8) 0.7087(4) 0.094(2) Uani 1 1 d . . . . .
F35 F 0.45043(9) 1.1373(6) 0.7039(3) 0.0771(17) Uani 1 1 d . . . . .
F36 F 0.43538(11) 0.9782(7) 0.7699(3) 0.0800(18) Uani 1 1 d . . . . .
F37 F 0.54793(11) -0.1076(7) 0.6195(5) 0.102(2) Uani 1 1 d . . . . .
F38 F 0.58041(10) -0.1003(6) 0.6381(4) 0.085(2) Uani 1 1 d . . . . .
F39 F 0.56064(13) -0.1139(6) 0.7347(4) 0.094(2) Uani 1 1 d . . . . .
F40 F 0.53104(10) 0.7085(5) 0.8045(3) 0.0679(15) Uani 1 1 d . . . . .
F41 F 0.54601(8) 0.5352(7) 0.7496(3) 0.0687(16) Uani 1 1 d . . . . .
F42 F 0.51260(7) 0.5465(7) 0.7567(3) 0.0687(15) Uani 1 1 d . . . . .
F43 F 0.56425(13) 0.2062(6) 1.0135(3) 0.088(2) Uani 1 1 d . . . . .
F44 F 0.55009(9) 0.0313(8) 1.0691(3) 0.0778(18) Uani 1 1 d . . . . .
F45 F 0.58343(9) 0.0473(7) 1.0599(3) 0.0792(18) Uani 1 1 d . . . . .
O1 O 0.11769(8) 0.6914(6) -0.0891(3) 0.0447(12) Uani 1 1 d . . . . .
O2 O 0.13151(7) 0.7011(6) 0.0429(2) 0.0389(11) Uani 1 1 d . . . . .
O3 O 0.17538(7) 0.6885(6) 0.0349(3) 0.0404(11) Uani 1 1 d . . . . .
O4 O 0.13477(8) 0.5506(5) 0.1920(3) 0.0421(12) Uani 1 1 d . . . . .
O5 O 0.12571(11) 0.3490(6) 0.2724(3) 0.0629(17) Uani 1 1 d . . . . .
O6 O 0.17852(8) 0.5606(6) 0.1766(3) 0.0461(12) Uani 1 1 d . . . . .
O7 O 0.26746(9) 0.5699(6) 0.0225(4) 0.0557(14) Uani 1 1 d . . . . .
O8 O 0.27713(11) 0.3755(7) -0.0593(4) 0.0676(18) Uani 1 1 d . . . . .
O9 O 0.22349(9) 0.5687(6) 0.0456(3) 0.0513(13) Uani 1 1 d . . . . .
O10 O 0.28633(8) 0.7133(6) 0.2981(3) 0.0462(13) Uani 1 1 d . . . . .
O11 O 0.26982(8) 0.7078(7) 0.1711(3) 0.0520(14) Uani 1 1 d . . . . .
O12 O 0.22641(7) 0.6896(6) 0.1894(3) 0.0460(13) Uani 1 1 d . . . . .
O13 O 0.23755(9) 0.9114(5) 0.4568(3) 0.0487(13) Uani 1 1 d . . . . .
O14 O 0.23013(9) 1.1187(6) 0.5326(3) 0.0530(14) Uani 1 1 d . . . . .
O15 O 0.28135(8) 0.9051(5) 0.4247(3) 0.0477(13) Uani 1 1 d . . . . .
O16 O 0.37068(9) 0.8696(5) 0.3249(3) 0.0479(13) Uani 1 1 d . . . . .
O17 O 0.38320(11) 1.0725(7) 0.2509(3) 0.069(2) Uani 1 1 d . . . . .
O18 O 0.32735(9) 0.8914(5) 0.3415(3) 0.0472(13) Uani 1 1 d . . . . .
O19 O 0.32969(9) 0.5963(6) 0.3144(3) 0.0508(14) Uani 1 1 d . . . . .
O20 O 0.33670(8) 0.3793(5) 0.2436(3) 0.0405(11) Uani 1 1 d . . . . .
O21 O 0.38070(8) 0.3621(6) 0.2202(3) 0.0444(12) Uani 1 1 d . . . . .
O22 O 0.31715(8) 0.6961(6) 0.4705(3) 0.0435(12) Uani 1 1 d . . . . .
O23 O 0.33078(8) 0.6986(6) 0.6035(3) 0.0428(12) Uani 1 1 d . . . . .
O24 O 0.37424(7) 0.6641(5) 0.5988(2) 0.0382(11) Uani 1 1 d . . . . .
O25 O 0.32923(8) 0.5562(6) 0.7507(3) 0.0442(12) Uani 1 1 d . . . . .
O26 O 0.31659(8) 0.3668(6) 0.8340(3) 0.0426(12) Uani 1 1 d . . . . .
O27 O 0.37324(8) 0.5436(5) 0.7436(3) 0.0393(11) Uani 1 1 d . . . . .
O28 O 0.47574(7) 0.6675(5) 0.9089(3) 0.0405(11) Uani 1 1 d . . . . .
O29 O 0.46537(7) 0.6800(6) 0.7727(3) 0.0384(11) Uani 1 1 d . . . . .
O30 O 0.42128(7) 0.6617(5) 0.7669(2) 0.0355(10) Uani 1 1 d . . . . .
O31 O 0.47775(12) 0.3339(7) 0.5435(4) 0.0680(19) Uani 1 1 d . . . . .
O32 O 0.46607(8) 0.5298(6) 0.6222(3) 0.0466(12) Uani 1 1 d . . . . .
O33 O 0.42193(8) 0.5355(6) 0.6240(3) 0.0461(12) Uani 1 1 d . . . . .
O34 O 0.41680(9) 0.8426(6) 0.6351(3) 0.0487(13) Uani 1 1 d . . . . .
O35 O 0.43067(8) 1.0333(6) 0.5565(3) 0.0469(12) Uani 1 1 d . . . . .
O36 O 0.47447(9) 1.0238(6) 0.5573(3) 0.0500(13) Uani 1 1 d . . . . .
O37 O 0.57584(8) 0.1690(6) 0.7293(3) 0.0474(12) Uani 1 1 d . . . . .
O38 O 0.56518(8) 0.1756(6) 0.5933(3) 0.0454(12) Uani 1 1 d . . . . .
O39 O 0.52179(8) 0.1483(6) 0.5863(3) 0.0454(12) Uani 1 1 d . . . . .
O40 O 0.52787(7) 0.3365(5) 0.8670(3) 0.0342(10) Uani 1 1 d . . . . .
O41 O 0.51543(7) 0.5450(5) 0.9335(3) 0.0346(10) Uani 1 1 d . . . . .
O42 O 0.57166(7) 0.3454(5) 0.8593(2) 0.0336(10) Uani 1 1 d . . . . .
O43 O 0.57998(9) 0.0484(6) 0.8828(3) 0.0507(14) Uani 1 1 d . . . . .
O44 O 0.56823(8) -0.1628(5) 0.9496(3) 0.0423(11) Uani 1 1 d . . . . .
O45 O 0.52446(8) -0.1626(5) 0.9602(3) 0.0416(11) Uani 1 1 d . . . . .
N1 N 0.15537(9) 0.7069(6) -0.0767(3) 0.0361(13) Uani 1 1 d . . . . .
N2 N 0.16249(12) 0.3861(7) 0.2504(4) 0.0513(17) Uani 1 1 d . . . . .
N3 N 0.24000(12) 0.3999(7) -0.0307(4) 0.0536(18) Uani 1 1 d . . . . .
N4 N 0.24857(9) 0.7145(6) 0.2962(3) 0.0360(13) Uani 1 1 d . . . . .
N5 N 0.26680(11) 1.0808(7) 0.4985(4) 0.0543(18) Uani 1 1 d . . . . .
N6 N 0.34597(11) 1.0576(7) 0.2717(4) 0.0511(17) Uani 1 1 d . . . . .
N7 N 0.36598(11) 0.5470(7) 0.2883(4) 0.0485(16) Uani 1 1 d . . . . .
N8 N 0.35495(8) 0.6897(6) 0.4849(3) 0.0324(12) Uani 1 1 d . . . . .
N9 N 0.35430(9) 0.3799(6) 0.8147(3) 0.0333(12) Uani 1 1 d . . . . .
N10 N 0.43880(8) 0.6742(6) 0.8845(3) 0.0324(12) Uani 1 1 d . . . . .
N11 N 0.44005(12) 0.3640(7) 0.5560(3) 0.0483(16) Uani 1 1 d . . . . .
N12 N 0.45466(10) 0.8587(6) 0.6253(3) 0.0399(13) Uani 1 1 d . . . . .
N13 N 0.53850(9) 0.1660(7) 0.7045(3) 0.0397(13) Uani 1 1 d D . . . .
N14 N 0.55331(8) 0.5212(6) 0.9223(3) 0.0296(11) Uani 1 1 d . . . . .
N15 N 0.54226(10) 0.0168(7) 0.8972(3) 0.0428(14) Uani 1 1 d . . . . .
C1 C 0.13492(13) 0.4708(9) -0.0334(5) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.17370(11) 0.7185(7) -0.0353(4) 0.0366(15) Uani 1 1 d . . . . .
C3 C 0.19191(12) 0.7685(10) -0.0796(5) 0.054(2) Uani 1 1 d . . . . .
H3A H 0.199320 0.838528 -0.049511 0.081 Uiso 1 1 calc R U . . .
H3B H 0.187180 0.808893 -0.128183 0.081 Uiso 1 1 calc R U . . .
H3C H 0.201244 0.691087 -0.090145 0.081 Uiso 1 1 calc R U . . .
C4 C 0.14187(14) 0.5646(10) 0.3395(4) 0.052(2) Uani 1 1 d . . . . .
C5 C 0.17926(14) 0.4529(9) 0.2169(4) 0.049(2) Uani 1 1 d . . . . .
C6 C 0.19980(17) 0.3823(11) 0.2316(6) 0.075(3) Uani 1 1 d . . . . .
H6A H 0.204523 0.402975 0.283993 0.113 Uiso 1 1 calc R U . . .
H6B H 0.210091 0.415664 0.194714 0.113 Uiso 1 1 calc R U . . .
H6C H 0.198114 0.282423 0.225774 0.113 Uiso 1 1 calc R U . . .
C7 C 0.25855(14) 0.5839(9) -0.1241(6) 0.059(2) Uani 1 1 d . . . . .
C8 C 0.22301(13) 0.4605(9) 0.0049(4) 0.0474(18) Uani 1 1 d . . . . .
C9 C 0.20316(16) 0.3835(10) -0.0066(6) 0.064(2) Uani 1 1 d . . . . .
H9A H 0.196285 0.416279 -0.053490 0.096 Uiso 1 1 calc R U . . .
H9B H 0.194060 0.398989 0.037576 0.096 Uiso 1 1 calc R U . . .
H9C H 0.206112 0.284785 -0.011393 0.096 Uiso 1 1 calc R U . . .
C10 C 0.26965(12) 0.4819(9) 0.2528(5) 0.0497(19) Uani 1 1 d . . . . .
C11 C 0.22938(11) 0.7171(8) 0.2588(4) 0.0403(17) Uani 1 1 d . . . . .
C12 C 0.21162(11) 0.7574(10) 0.3094(5) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.214946 0.734272 0.362841 0.080 Uiso 1 1 calc R U . . .
H12B H 0.199113 0.707535 0.293367 0.080 Uiso 1 1 calc R U . . .
H12C H 0.209200 0.856878 0.305016 0.080 Uiso 1 1 calc R U . . .
C13 C 0.23770(16) 1.1485(9) 0.3879(5) 0.060(2) Uani 1 1 d . . . . .
C14 C 0.28292(14) 1.0055(8) 0.4702(5) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.30393(15) 1.0481(13) 0.5005(8) 0.091(4) Uani 1 1 d . . . . .
H15A H 0.309227 1.125207 0.469914 0.137 Uiso 1 1 calc R U . . .
H15B H 0.313544 0.970112 0.496964 0.137 Uiso 1 1 calc R U . . .
H15C H 0.302666 1.076703 0.554311 0.137 Uiso 1 1 calc R U . . .
C16 C 0.37080(13) 1.1125(9) 0.3944(4) 0.050(2) Uani 1 1 d . . . . .
C17 C 0.32828(15) 0.9915(9) 0.2956(5) 0.055(2) Uani 1 1 d . . . . .
C18 C 0.30813(17) 1.0480(12) 0.2628(7) 0.090(4) Uani 1 1 d . . . . .
H18A H 0.309883 1.145864 0.250436 0.136 Uiso 1 1 calc R U . . .
H18B H 0.297049 1.037526 0.300786 0.136 Uiso 1 1 calc R U . . .
H18C H 0.304465 0.997076 0.216054 0.136 Uiso 1 1 calc R U . . .
C19 C 0.33931(18) 0.6141(11) 0.1702(5) 0.066(3) Uani 1 1 d . . . . .
C20 C 0.38218(12) 0.4671(10) 0.2637(4) 0.0478(18) Uani 1 1 d . . . . .
C21 C 0.40284(14) 0.5110(13) 0.2948(7) 0.082(4) Uani 1 1 d . . . . .
H21A H 0.406904 0.598548 0.271143 0.123 Uiso 1 1 calc R U . . .
H21B H 0.413229 0.440390 0.282944 0.123 Uiso 1 1 calc R U . . .
H21C H 0.401901 0.522617 0.350602 0.123 Uiso 1 1 calc R U . . .
C22 C 0.33166(12) 0.4658(9) 0.5267(4) 0.0464(17) Uani 1 1 d . . . . .
C23 C 0.37310(11) 0.6913(7) 0.5290(4) 0.0359(15) Uani 1 1 d . . . . .
C24 C 0.39219(12) 0.7281(10) 0.4840(4) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.390223 0.701853 0.430078 0.073 Uiso 1 1 calc R U . . .
H24B H 0.404186 0.678855 0.505226 0.073 Uiso 1 1 calc R U . . .
H24C H 0.394612 0.827716 0.487339 0.073 Uiso 1 1 calc R U . . .
C25 C 0.33535(12) 0.5752(9) 0.8996(5) 0.0448(17) Uani 1 1 d . . . . .
C26 C 0.37221(10) 0.4362(7) 0.7836(3) 0.0317(13) Uani 1 1 d . . . . .
C27 C 0.39176(12) 0.3552(9) 0.8020(5) 0.0458(18) Uani 1 1 d . . . . .
H27A H 0.394601 0.360305 0.857337 0.069 Uiso 1 1 calc R U . . .
H27B H 0.403478 0.394246 0.773668 0.069 Uiso 1 1 calc R U . . .
H27C H 0.389821 0.258614 0.787045 0.069 Uiso 1 1 calc R U . . .
C28 C 0.46119(10) 0.4454(8) 0.8442(4) 0.0373(15) Uani 1 1 d . . . . .
C29 C 0.42159(10) 0.6865(7) 0.8373(3) 0.0317(14) Uani 1 1 d . . . . .
C30 C 0.40212(12) 0.7316(10) 0.8775(5) 0.053(2) Uani 1 1 d . . . . .
H30A H 0.400277 0.831163 0.870894 0.080 Uiso 1 1 calc R U . . .
H30B H 0.403205 0.709889 0.932343 0.080 Uiso 1 1 calc R U . . .
H30C H 0.390182 0.682992 0.855312 0.080 Uiso 1 1 calc R U . . .
C31 C 0.46186(13) 0.5462(9) 0.4718(5) 0.052(2) Uani 1 1 d . . . . .
C32 C 0.42240(13) 0.4279(8) 0.5832(4) 0.0452(19) Uani 1 1 d . . . . .
C33 C 0.40286(16) 0.3547(10) 0.5610(6) 0.066(3) Uani 1 1 d . . . . .
H33A H 0.391557 0.384331 0.594688 0.099 Uiso 1 1 calc R U . . .
H33B H 0.404878 0.254985 0.566130 0.099 Uiso 1 1 calc R U . . .
H33C H 0.399336 0.376840 0.507546 0.099 Uiso 1 1 calc R U . . .
C34 C 0.43426(12) 1.0526(9) 0.7073(5) 0.0450(17) Uani 1 1 d . . . . .
C35 C 0.47297(13) 0.9163(8) 0.5977(4) 0.0428(17) Uani 1 1 d . . . . .
C36 C 0.49227(13) 0.8391(9) 0.6210(5) 0.054(2) Uani 1 1 d . . . . .
H36A H 0.504044 0.871765 0.590501 0.082 Uiso 1 1 calc R U . . .
H36B H 0.490238 0.740275 0.612026 0.082 Uiso 1 1 calc R U . . .
H36C H 0.495096 0.855040 0.675670 0.082 Uiso 1 1 calc R U . . .
C37 C 0.56246(13) -0.0592(8) 0.6656(5) 0.0471(18) Uani 1 1 d . . . . .
C38 C 0.52193(12) 0.1736(8) 0.6570(4) 0.0403(16) Uani 1 1 d . . . . .
C39 C 0.50226(13) 0.2161(10) 0.6966(5) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.497845 0.306478 0.677469 0.079 Uiso 1 1 calc R U . . .
H39B H 0.504722 0.221433 0.752142 0.079 Uiso 1 1 calc R U . . .
H39C H 0.491387 0.147930 0.686086 0.079 Uiso 1 1 calc R U . . .
C40 C 0.53015(11) 0.5731(8) 0.7939(4) 0.0401(16) Uani 1 1 d . . . . .
C41 C 0.57090(10) 0.4470(7) 0.9026(4) 0.0321(14) Uani 1 1 d . . . . .
C42 C 0.59028(11) 0.5029(10) 0.9405(5) 0.054(2) Uani 1 1 d . . . . .
H42A H 0.602218 0.446326 0.925695 0.080 Uiso 1 1 calc R U . . .
H42B H 0.588654 0.500321 0.996433 0.080 Uiso 1 1 calc R U . . .
H42C H 0.592537 0.598231 0.923866 0.080 Uiso 1 1 calc R U . . .
C43 C 0.56551(13) 0.0720(9) 1.0231(5) 0.0497(19) Uani 1 1 d . . . . .
C44 C 0.52473(12) -0.0592(8) 0.9177(4) 0.0419(17) Uani 1 1 d . . . . .
C45 C 0.50481(14) -0.0065(11) 0.8822(6) 0.070(3) Uani 1 1 d . . . . .
H45A H 0.493521 -0.071068 0.893362 0.105 Uiso 1 1 calc R U . . .
H45B H 0.506517 0.001488 0.826405 0.105 Uiso 1 1 calc R U . . .
H45C H 0.501486 0.084115 0.903737 0.105 Uiso 1 1 calc R U . . .
Li1 Li 0.09704(18) 0.7086(16) -0.1802(7) 0.045(3) Uani 1 1 d . . . . .
Li2 Li 0.1534(2) 0.6777(13) 0.1299(6) 0.042(3) Uani 1 1 d . . . . .
Li3 Li 0.2008(2) 0.6940(18) 0.1135(9) 0.061(4) Uani 1 1 d . . . . .
Li4 Li 0.2474(2) 0.6897(15) 0.0885(9) 0.055(4) Uani 1 1 d . . . . .
Li5 Li 0.2568(2) 0.7766(14) 0.4076(8) 0.054(4) Uani 1 1 d . . . . .
Li6 Li 0.3032(2) 0.7809(18) 0.3827(8) 0.057(4) Uani 1 1 d . . . . .
Li7 Li 0.3500(3) 0.7404(16) 0.3670(7) 0.058(4) Uani 1 1 d . . . . .
Li8 Li 0.35505(18) 0.2410(13) 0.1955(6) 0.037(3) Uani 1 1 d . . . . .
Li9 Li 0.3507(2) 0.6714(15) 0.6925(7) 0.047(3) Uani 1 1 d . . . . .
Li10 Li 0.3977(2) 0.6634(18) 0.6805(8) 0.055(4) Uani 1 1 d . . . . .
Li11 Li 0.44529(19) 0.6561(12) 0.6786(6) 0.038(2) Uani 1 1 d . . . . .
Li12 Li 0.500000 0.149(3) 0.500000 0.075(7) Uani 1 2 d S T P . .
Li13 Li 0.5470(2) 0.1512(16) 0.4980(7) 0.055(3) Uani 1 1 d . . . . .
Li14 Li 0.500000 0.6933(17) 1.000000 0.039(4) Uani 1 2 d S T P . .
Li15 Li 0.54841(17) 0.2056(13) 0.8250(6) 0.036(2) Uani 1 1 d . . . . .
Li16 Li 0.54851(17) -0.2946(12) 0.9947(7) 0.037(3) Uani 1 1 d . . . . .


_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
S1 O1 1.433(5) . ?
S1 O2 1.436(5) . ?
S1 N1 1.568(6) . ?
S1 C1 1.820(9) . ?
S2 O4 1.434(5) . ?
S2 O5 1.432(6) . ?
S2 N2 1.558(7) . ?
S2 C4 1.821(8) . ?
S3 O7 1.420(6) . ?
S3 O8 1.436(6) . ?
S3 N3 1.563(7) . ?
S3 C7 1.825(9) . ?
S4 O10 1.424(5) . ?
S4 O11 1.422(6) . ?
S4 N4 1.561(6) . ?
S4 C10 1.840(9) . ?
S5 O13 1.438(5) . ?
S5 O14 1.445(6) . ?
S5 N5 1.563(7) . ?
S5 C13 1.816(9) . ?
S6 O16 1.438(6) . ?
S6 O17 1.432(6) . ?
S6 N6 1.560(7) . ?
S6 C16 1.864(8) . ?
S7 O19 1.434(5) . ?
S7 O20 1.437(5) . ?
S7 N7 1.566(7) . ?
S7 C19 1.839(9) . ?
S8 O22 1.434(5) . ?
S8 O23 1.441(5) . ?
S8 N8 1.568(5) . ?
S8 C22 1.830(9) . ?
S9 O25 1.448(5) . ?
S9 O26 1.436(5) . ?
S9 N9 1.561(6) . ?
S9 C25 1.827(8) . ?
S10 O28 1.427(4) . ?
S10 O29 1.430(5) . ?
S10 N10 1.568(5) . ?
S10 C28 1.825(7) . ?
S11 O31 1.437(6) . ?
S11 O32 1.440(5) . ?
S11 N11 1.554(7) . ?
S11 C31 1.830(8) . ?
S12 O34 1.439(5) . ?
S12 O35 1.429(5) . ?
S12 N12 1.560(6) . ?
S12 C34 1.854(7) . ?
S13 O37 1.432(5) . ?
S13 O38 1.421(5) . ?
S13 N13 1.584(6) . ?
S13 C37 1.835(8) . ?
S14 O40 1.445(5) . ?
S14 O41 1.424(5) . ?
S14 N14 1.578(5) . ?
S14 C40 1.841(7) . ?
S15 O43 1.439(5) . ?
S15 O44 1.434(6) . ?
S15 N15 1.563(6) . ?
S15 C43 1.832(9) . ?
F1 C1 1.374(13) . ?
F2 C1 1.315(14) . ?
F3 C1 1.295(13) . ?
F1A F3A 1.71(3) . ?
F1A C1 1.49(2) . ?
F2A C1 1.30(2) . ?
F3A C1 1.28(3) . ?
F4 C4 1.294(11) . ?
F5 C4 1.334(10) . ?
F6 C4 1.287(10) . ?
F7 C7 1.329(10) . ?
F8 C7 1.318(12) . ?
F9 C7 1.285(10) . ?
F10 C10 1.285(10) . ?
F11 C10 1.301(9) . ?
F12 C10 1.345(11) . ?
F13 C13 1.360(12) . ?
F14 C13 1.284(11) . ?
F15 C13 1.334(10) . ?
F16 C16 1.324(9) . ?
F17 C16 1.317(10) . ?
F18 C16 1.305(10) . ?
F19 C19 1.295(12) . ?
F20 C19 1.310(12) . ?
F21 C19 1.316(12) . ?
F22 C22 1.320(10) . ?
F23 C22 1.313(9) . ?
F24 C22 1.307(9) . ?
F25 C25 1.314(9) . ?
F26 C25 1.305(10) . ?
F27 C25 1.314(9) . ?
F28 C28 1.404(13) . ?
F29 C28 1.293(12) . ?
F30 C28 1.302(16) . ?
F28A C28 1.28(2) . ?
F29A C28 1.290(16) . ?
F30A C28 1.410(17) . ?
F31 C31 1.313(10) . ?
F32 C31 1.289(10) . ?
F33 C31 1.315(11) . ?
F34 C34 1.298(9) . ?
F35 C34 1.315(10) . ?
F36 C34 1.296(10) . ?
F37 C37 1.304(10) . ?
F38 C37 1.302(9) . ?
F39 C37 1.305(10) . ?
F40 C40 1.314(9) . ?
F41 C40 1.321(9) . ?
F42 C40 1.313(9) . ?
F43 C43 1.301(11) . ?
F44 C43 1.324(9) . ?
F45 C43 1.327(10) . ?
O1 Li1 2.051(13) . ?
O2 Li2 2.056(12) . ?
O3 C2 1.247(9) . ?
O3 Li2 2.163(13) . ?
O3 Li3 2.107(15) . ?
O4 Li2 2.012(14) . ?
O5 Li9 2.353(15) 4_546 ?
O6 C5 1.247(10) . ?
O6 Li2 2.115(13) . ?
O6 Li3 2.200(18) . ?
O7 Li4 2.065(16) . ?
O9 C8 1.254(10) . ?
O9 Li3 2.220(16) . ?
O9 Li4 2.051(15) . ?
O10 Li6 1.919(14) . ?
O11 Li4 2.022(14) . ?
O12 C11 1.238(9) . ?
O12 Li3 2.091(15) . ?
O12 Li4 2.196(18) . ?
O13 Li5 1.975(16) . ?
O14 Li5 2.013(14) 4_556 ?
O15 C14 1.246(10) . ?
O15 Li5 2.017(16) . ?
O15 Li6 1.972(18) . ?
O16 Li7 1.952(14) . ?
O17 Li1 2.188(15) 4 ?
O18 C17 1.246(10) . ?
O18 Li6 2.004(16) . ?
O18 Li7 2.092(18) . ?
O19 Li7 2.099(14) . ?
O20 Li8 1.956(13) . ?
O21 C20 1.259(9) . ?
O21 Li1 2.162(14) 4_545 ?
O21 Li8 2.051(13) . ?
O22 Li6 1.933(13) . ?
O23 Li9 2.003(12) . ?
O24 C23 1.232(8) . ?
O24 Li9 2.211(15) . ?
O24 Li10 2.053(12) . ?
O25 Li9 2.027(14) . ?
O26 Li3 2.191(17) 4_546 ?
O27 C26 1.241(8) . ?
O27 Li9 2.084(14) . ?
O27 Li10 2.227(15) . ?
O28 Li14 2.214(5) . ?
O28 Li16 2.303(13) 2_667 ?
O29 Li11 2.074(12) . ?
O30 C29 1.237(7) . ?
O30 Li10 2.110(12) . ?
O30 Li11 2.162(12) . ?
O32 Li11 2.045(13) . ?
O33 C32 1.250(10) . ?
O33 Li10 2.202(17) . ?
O33 Li11 2.106(12) . ?
O34 Li10 2.249(16) . ?
O35 Li13 2.049(15) 2_666 ?
O36 C35 1.248(9) . ?
O36 Li12 2.256(18) 1_565 ?
O36 Li13 2.066(16) 2_666 ?
O37 Li1 2.095(13) 3_546 ?
O38 Li13 2.021(14) . ?
O39 C38 1.240(8) . ?
O39 Li12 2.032(5) . ?
O39 Li13 2.218(16) . ?
O40 Li15 1.956(12) . ?
O41 Li14 2.078(12) . ?
O42 C41 1.228(8) . ?
O42 Li1 2.195(14) 3_546 ?
O42 Li15 2.084(13) . ?
O43 Li1 2.175(14) 3_546 ?
O44 Li16 1.948(12) . ?
O45 C44 1.234(9) . ?
O45 Li14 2.197(12) 1_545 ?
O45 Li16 2.076(12) . ?
N1 C2 1.372(9) . ?
N1 Li8 2.174(12) 4 ?
N2 C5 1.376(12) . ?
N3 C8 1.375(11) . ?
N3 Li4 2.392(17) 4_545 ?
N4 C11 1.382(8) . ?
N4 Li5 2.074(14) . ?
N5 C14 1.349(12) . ?
N6 C17 1.360(11) . ?
N6 Li8 2.272(14) 1_565 ?
N7 C20 1.356(10) . ?
N8 C23 1.383(8) . ?
N8 Li7 2.110(13) . ?
N9 C26 1.374(8) . ?
N9 Li2 2.218(14) 4_546 ?
N10 C29 1.368(7) . ?
N10 Li16 2.251(12) 2_667 ?
N11 C32 1.367(11) . ?
N11 Li13 2.393(17) 2_656 ?
N12 C35 1.378(10) . ?
N12 Li11 2.233(14) . ?
N13 C38 1.338(9) . ?
N13 Li15 2.199(12) . ?
N14 C41 1.373(8) . ?
N14 Li16 2.185(14) 1_565 ?
N15 C44 1.382(10) . ?
N15 Li15 2.234(13) . ?
C2 C3 1.473(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C5 C6 1.497(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C8 C9 1.479(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C11 C12 1.483(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 C15 1.494(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 C18 1.503(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C20 C21 1.481(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 C24 1.489(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 C27 1.503(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C29 C30 1.488(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 C33 1.480(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C35 C36 1.491(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C38 C39 1.487(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 C42 1.496(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C44 C45 1.496(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?

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 O2 116.3(3) . . ?
O1 S1 N1 107.2(3) . . ?
O1 S1 C1 103.8(4) . . ?
O2 S1 N1 117.3(3) . . ?
O2 S1 C1 104.3(3) . . ?
N1 S1 C1 106.6(3) . . ?
O4 S2 N2 118.5(4) . . ?
O4 S2 C4 104.3(4) . . ?
O5 S2 O4 117.5(4) . . ?
O5 S2 N2 106.9(4) . . ?
O5 S2 C4 104.4(4) . . ?
N2 S2 C4 103.1(4) . . ?
O7 S3 O8 115.8(4) . . ?
O7 S3 N3 118.2(4) . . ?
O7 S3 C7 105.2(4) . . ?
O8 S3 N3 108.3(4) . . ?
O8 S3 C7 103.8(4) . . ?
N3 S3 C7 103.7(4) . . ?
O10 S4 N4 107.5(3) . . ?
O10 S4 C10 103.9(3) . . ?
O11 S4 O10 116.9(3) . . ?
O11 S4 N4 117.4(3) . . ?
O11 S4 C10 104.1(4) . . ?
N4 S4 C10 105.5(4) . . ?
O13 S5 O14 114.8(4) . . ?
O13 S5 N5 118.2(4) . . ?
O13 S5 C13 103.5(4) . . ?
O14 S5 N5 108.5(4) . . ?
O14 S5 C13 102.6(4) . . ?
N5 S5 C13 107.8(4) . . ?
O16 S6 N6 117.5(3) . . ?
O16 S6 C16 104.3(4) . . ?
O17 S6 O16 118.2(4) . . ?
O17 S6 N6 107.0(4) . . ?
O17 S6 C16 104.8(4) . . ?
N6 S6 C16 103.1(4) . . ?
O19 S7 O20 117.6(3) . . ?
O19 S7 N7 106.6(3) . . ?
O19 S7 C19 102.5(4) . . ?
O20 S7 N7 118.5(3) . . ?
O20 S7 C19 103.8(4) . . ?
N7 S7 C19 106.0(5) . . ?
O22 S8 O23 116.8(3) . . ?
O22 S8 N8 107.6(3) . . ?
O22 S8 C22 104.0(3) . . ?
O23 S8 N8 116.9(3) . . ?
O23 S8 C22 104.5(3) . . ?
N8 S8 C22 105.6(3) . . ?
O25 S9 N9 117.5(3) . . ?
O25 S9 C25 104.4(4) . . ?
O26 S9 O25 116.6(3) . . ?
O26 S9 N9 108.4(3) . . ?
O26 S9 C25 104.4(3) . . ?
N9 S9 C25 103.7(3) . . ?
O28 S10 O29 117.1(3) . . ?
O28 S10 N10 106.0(3) . . ?
O28 S10 C28 104.2(3) . . ?
O29 S10 N10 118.0(3) . . ?
O29 S10 C28 104.2(3) . . ?
N10 S10 C28 105.9(3) . . ?
O31 S11 O32 115.7(4) . . ?
O31 S11 N11 108.7(4) . . ?
O31 S11 C31 104.1(4) . . ?
O32 S11 N11 117.8(3) . . ?
O32 S11 C31 105.1(4) . . ?
N11 S11 C31 103.6(4) . . ?
O34 S12 N12 108.0(3) . . ?
O34 S12 C34 104.5(3) . . ?
O35 S12 O34 117.0(3) . . ?
O35 S12 N12 117.7(3) . . ?
O35 S12 C34 104.8(4) . . ?
N12 S12 C34 102.9(3) . . ?
O37 S13 N13 106.5(3) . . ?
O37 S13 C37 104.4(4) . . ?
O38 S13 O37 117.3(3) . . ?
O38 S13 N13 117.3(3) . . ?
O38 S13 C37 104.1(4) . . ?
N13 S13 C37 105.9(4) . . ?
O40 S14 N14 117.3(3) . . ?
O40 S14 C40 104.0(3) . . ?
O41 S14 O40 116.5(3) . . ?
O41 S14 N14 108.3(3) . . ?
O41 S14 C40 104.8(3) . . ?
N14 S14 C40 104.1(3) . . ?
O43 S15 N15 108.6(3) . . ?
O43 S15 C43 104.7(3) . . ?
O44 S15 O43 117.0(4) . . ?
O44 S15 N15 116.8(3) . . ?
O44 S15 C43 104.4(4) . . ?
N15 S15 C43 103.7(4) . . ?
C1 F1A F3A 46.6(10) . . ?
C1 F3A F1A 57.8(13) . . ?
S1 O1 Li1 167.8(6) . . ?
S1 O2 Li2 125.0(5) . . ?
C2 O3 Li2 133.7(6) . . ?
C2 O3 Li3 132.9(7) . . ?
Li3 O3 Li2 90.8(6) . . ?
S2 O4 Li2 128.7(5) . . ?
S2 O5 Li9 99.2(5) . 4_546 ?
C5 O6 Li2 132.8(7) . . ?
C5 O6 Li3 137.3(7) . . ?
Li2 O6 Li3 89.6(6) . . ?
S3 O7 Li4 126.2(5) . . ?
C8 O9 Li3 136.8(7) . . ?
C8 O9 Li4 133.4(7) . . ?
Li4 O9 Li3 89.4(6) . . ?
S4 O10 Li6 162.5(6) . . ?
S4 O11 Li4 129.2(6) . . ?
C11 O12 Li3 135.7(6) . . ?
C11 O12 Li4 132.2(6) . . ?
Li3 O12 Li4 89.1(6) . . ?
S5 O13 Li5 123.4(6) . . ?
S5 O14 Li5 115.8(6) . 4_556 ?
C14 O15 Li5 128.8(7) . . ?
C14 O15 Li6 130.0(7) . . ?
Li6 O15 Li5 97.2(7) . . ?
S6 O16 Li7 129.0(7) . . ?
S6 O17 Li1 167.0(6) . 4 ?
C17 O18 Li6 132.1(7) . . ?
C17 O18 Li7 129.3(7) . . ?
Li6 O18 Li7 95.2(6) . . ?
S7 O19 Li7 104.4(6) . . ?
S7 O20 Li8 124.6(5) . . ?
C20 O21 Li1 133.4(6) . 4_545 ?
C20 O21 Li8 129.5(6) . . ?
Li8 O21 Li1 94.1(5) . 4_545 ?
S8 O22 Li6 160.8(6) . . ?
S8 O23 Li9 128.1(5) . . ?
C23 O24 Li9 131.9(6) . . ?
C23 O24 Li10 135.2(6) . . ?
Li10 O24 Li9 89.8(5) . . ?
S9 O25 Li9 127.1(5) . . ?
S9 O26 Li3 161.7(5) . 4_546 ?
C26 O27 Li9 133.3(6) . . ?
C26 O27 Li10 137.5(6) . . ?
Li9 O27 Li10 88.6(5) . . ?
S10 O28 Li14 173.7(5) . . ?
S10 O28 Li16 95.5(4) . 2_667 ?
Li14 O28 Li16 86.6(3) . 2_667 ?
S10 O29 Li11 124.3(4) . . ?
C29 O30 Li10 134.4(6) . . ?
C29 O30 Li11 133.3(5) . . ?
Li10 O30 Li11 90.5(5) . . ?
S11 O32 Li11 127.6(5) . . ?
C32 O33 Li10 136.7(6) . . ?
C32 O33 Li11 133.4(6) . . ?
Li11 O33 Li10 89.5(5) . . ?
S12 O34 Li10 163.6(5) . . ?
S12 O35 Li13 127.8(5) . 2_666 ?
C35 O36 Li12 137.9(8) . 1_565 ?
C35 O36 Li13 134.0(7) . 2_666 ?
Li13 O36 Li12 87.7(6) 2_666 1_565 ?
S13 O37 Li1 175.3(6) . 3_546 ?
S13 O38 Li13 127.9(6) . . ?
C38 O39 Li12 136.0(6) . . ?
C38 O39 Li13 131.9(6) . . ?
Li12 O39 Li13 89.6(4) . . ?
S14 O40 Li15 127.4(4) . . ?
S14 O41 Li14 160.2(4) . . ?
C41 O42 Li1 134.0(5) . 3_546 ?
C41 O42 Li15 130.8(5) . . ?
Li15 O42 Li1 92.9(5) . 3_546 ?
S15 O43 Li1 161.5(6) . 3_546 ?
S15 O44 Li16 127.5(5) . . ?
C44 O45 Li14 134.7(5) . 1_545 ?
C44 O45 Li16 130.5(6) . . ?
Li16 O45 Li14 92.9(5) . 1_545 ?
S1 N1 Li8 101.6(4) . 4 ?
C2 N1 S1 121.1(5) . . ?
C2 N1 Li8 137.2(6) . 4 ?
C5 N2 S2 121.0(6) . . ?
S3 N3 Li4 93.8(5) . 4_545 ?
C8 N3 S3 122.0(5) . . ?
C8 N3 Li4 144.0(6) . 4_545 ?
S4 N4 Li5 108.9(5) . . ?
C11 N4 S4 120.6(5) . . ?
C11 N4 Li5 130.2(7) . . ?
C14 N5 S5 122.8(6) . . ?
S6 N6 Li8 100.2(4) . 1_565 ?
C17 N6 S6 121.2(6) . . ?
C17 N6 Li8 138.6(6) . 1_565 ?
C20 N7 S7 122.3(5) . . ?
S8 N8 Li7 109.3(5) . . ?
C23 N8 S8 120.2(4) . . ?
C23 N8 Li7 130.4(6) . . ?
S9 N9 Li2 104.4(4) . 4_546 ?
C26 N9 S9 121.4(5) . . ?
C26 N9 Li2 134.1(6) . 4_546 ?
S10 N10 Li16 93.7(4) . 2_667 ?
C29 N10 S10 120.7(4) . . ?
C29 N10 Li16 145.4(5) . 2_667 ?
S11 N11 Li13 94.8(5) . 2_656 ?
C32 N11 S11 121.8(5) . . ?
C32 N11 Li13 143.3(6) . 2_656 ?
S12 N12 Li11 102.9(4) . . ?
C35 N12 S12 121.0(5) . . ?
C35 N12 Li11 136.0(6) . . ?
S13 N13 Li15 97.4(4) . . ?
C38 N13 S13 119.9(5) . . ?
C38 N13 Li15 142.4(5) . . ?
S14 N14 Li16 106.8(4) . 1_565 ?
C41 N14 S14 120.5(5) . . ?
C41 N14 Li16 132.6(5) . 1_565 ?
S15 N15 Li15 102.9(4) . . ?
C44 N15 S15 121.5(5) . . ?
C44 N15 Li15 135.5(6) . . ?
F1 C1 S1 108.5(6) . . ?
F2 C1 S1 109.5(7) . . ?
F2 C1 F1 93.6(9) . . ?
F3 C1 S1 114.3(7) . . ?
F3 C1 F1 107.2(9) . . ?
F3 C1 F2 121.2(9) . . ?
F1A C1 S1 103.8(9) . . ?
F2A C1 S1 111.6(9) . . ?
F2A C1 F1A 99.5(14) . . ?
F3A C1 S1 118.4(13) . . ?
F3A C1 F1A 75.5(14) . . ?
F3A C1 F2A 129.5(16) . . ?
O3 C2 N1 123.7(6) . . ?
O3 C2 C3 120.8(7) . . ?
N1 C2 C3 115.5(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F4 C4 S2 111.9(6) . . ?
F4 C4 F5 107.3(7) . . ?
F5 C4 S2 110.3(6) . . ?
F6 C4 S2 111.3(6) . . ?
F6 C4 F4 107.6(8) . . ?
F6 C4 F5 108.2(8) . . ?
O6 C5 N2 126.3(7) . . ?
O6 C5 C6 120.1(9) . . ?
N2 C5 C6 113.6(8) . . ?
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 . . ?
F7 C7 S3 110.0(6) . . ?
F8 C7 S3 110.8(6) . . ?
F8 C7 F7 108.4(8) . . ?
F9 C7 S3 110.5(7) . . ?
F9 C7 F7 107.3(8) . . ?
F9 C7 F8 109.7(9) . . ?
O9 C8 N3 125.6(7) . . ?
O9 C8 C9 120.5(8) . . ?
N3 C8 C9 113.9(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F10 C10 S4 111.4(6) . . ?
F10 C10 F11 109.3(7) . . ?
F10 C10 F12 109.2(8) . . ?
F11 C10 S4 110.6(6) . . ?
F11 C10 F12 105.9(7) . . ?
F12 C10 S4 110.3(6) . . ?
O12 C11 N4 125.4(7) . . ?
O12 C11 C12 120.6(6) . . ?
N4 C11 C12 114.1(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F13 C13 S5 109.3(6) . . ?
F14 C13 S5 112.5(7) . . ?
F14 C13 F13 108.2(8) . . ?
F14 C13 F15 108.6(8) . . ?
F15 C13 S5 111.7(6) . . ?
F15 C13 F13 106.2(8) . . ?
O15 C14 N5 125.6(8) . . ?
O15 C14 C15 120.1(9) . . ?
N5 C14 C15 114.3(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F16 C16 S6 109.6(5) . . ?
F17 C16 S6 111.0(5) . . ?
F17 C16 F16 106.5(8) . . ?
F18 C16 S6 109.2(6) . . ?
F18 C16 F16 109.2(7) . . ?
F18 C16 F17 111.3(7) . . ?
O18 C17 N6 126.4(8) . . ?
O18 C17 C18 118.3(9) . . ?
N6 C17 C18 115.3(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F19 C19 S7 112.5(7) . . ?
F19 C19 F20 108.4(8) . . ?
F19 C19 F21 106.7(10) . . ?
F20 C19 S7 110.3(8) . . ?
F20 C19 F21 108.9(9) . . ?
F21 C19 S7 109.9(7) . . ?
O21 C20 N7 125.7(7) . . ?
O21 C20 C21 120.5(8) . . ?
N7 C20 C21 113.8(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F22 C22 S8 111.9(5) . . ?
F23 C22 S8 110.3(6) . . ?
F23 C22 F22 108.0(7) . . ?
F24 C22 S8 111.0(6) . . ?
F24 C22 F22 107.7(8) . . ?
F24 C22 F23 107.7(7) . . ?
O24 C23 N8 125.4(6) . . ?
O24 C23 C24 120.9(6) . . ?
N8 C23 C24 113.7(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F25 C25 S9 109.9(6) . . ?
F26 C25 S9 110.7(6) . . ?
F26 C25 F25 110.1(7) . . ?
F26 C25 F27 108.3(7) . . ?
F27 C25 S9 111.2(5) . . ?
F27 C25 F25 106.4(8) . . ?
O27 C26 N9 126.0(6) . . ?
O27 C26 C27 120.1(6) . . ?
N9 C26 C27 113.8(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F28 C28 S10 108.4(6) . . ?
F29 C28 S10 114.3(6) . . ?
F29 C28 F28 106.0(8) . . ?
F29 C28 F30 111.9(9) . . ?
F30 C28 S10 110.8(8) . . ?
F30 C28 F28 104.9(8) . . ?
F28A C28 S10 114.3(10) . . ?
F28A C28 F29A 111.8(11) . . ?
F28A C28 F30A 106.4(10) . . ?
F29A C28 S10 111.0(7) . . ?
F29A C28 F30A 107.6(10) . . ?
F30A C28 S10 105.1(7) . . ?
O30 C29 N10 125.2(6) . . ?
O30 C29 C30 120.1(6) . . ?
N10 C29 C30 114.8(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F31 C31 S11 110.7(6) . . ?
F31 C31 F33 108.0(8) . . ?
F32 C31 S11 111.0(6) . . ?
F32 C31 F31 106.9(8) . . ?
F32 C31 F33 109.0(8) . . ?
F33 C31 S11 111.2(6) . . ?
O33 C32 N11 125.8(7) . . ?
O33 C32 C33 121.1(8) . . ?
N11 C32 C33 113.1(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F34 C34 S12 109.1(6) . . ?
F34 C34 F35 107.2(8) . . ?
F35 C34 S12 110.2(5) . . ?
F36 C34 S12 110.7(6) . . ?
F36 C34 F34 109.9(7) . . ?
F36 C34 F35 109.7(7) . . ?
O36 C35 N12 126.2(7) . . ?
O36 C35 C36 119.8(8) . . ?
N12 C35 C36 114.0(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F37 C37 S13 110.2(6) . . ?
F37 C37 F39 110.2(8) . . ?
F38 C37 S13 111.4(6) . . ?
F38 C37 F37 107.1(7) . . ?
F38 C37 F39 106.9(7) . . ?
F39 C37 S13 110.8(6) . . ?
O39 C38 N13 126.4(7) . . ?
O39 C38 C39 120.1(7) . . ?
N13 C38 C39 113.6(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F40 C40 S14 110.7(5) . . ?
F40 C40 F41 108.7(7) . . ?
F41 C40 S14 110.3(5) . . ?
F42 C40 S14 111.2(5) . . ?
F42 C40 F40 107.2(7) . . ?
F42 C40 F41 108.6(6) . . ?
O42 C41 N14 126.6(6) . . ?
O42 C41 C42 121.0(6) . . ?
N14 C41 C42 112.4(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F43 C43 S15 111.2(6) . . ?
F43 C43 F44 108.9(8) . . ?
F43 C43 F45 106.9(8) . . ?
F44 C43 S15 110.9(6) . . ?
F44 C43 F45 107.6(7) . . ?
F45 C43 S15 111.1(6) . . ?
O45 C44 N15 126.1(7) . . ?
O45 C44 C45 120.0(7) . . ?
N15 C44 C45 113.9(7) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 Li1 O17 90.5(5) . 4_545 ?
O1 Li1 O21 83.0(5) . 4 ?
O1 Li1 O37 164.9(8) . 3_454 ?
O1 Li1 O42 106.4(6) . 3_454 ?
O1 Li1 O43 83.3(5) . 3_454 ?
O17 Li1 O42 163.1(7) 4_545 3_454 ?
O21 Li1 O17 81.3(5) 4 4_545 ?
O21 Li1 O42 100.2(6) 4 3_454 ?
O21 Li1 O43 166.3(7) 4 3_454 ?
O37 Li1 O17 81.3(5) 3_454 4_545 ?
O37 Li1 O21 108.0(6) 3_454 4 ?
O37 Li1 O42 82.2(5) 3_454 3_454 ?
O37 Li1 O43 85.4(5) 3_454 3_454 ?
O43 Li1 O17 98.4(7) 3_454 4_545 ?
O43 Li1 O42 84.1(5) 3_454 3_454 ?
O2 Li2 O3 83.3(4) . . ?
O2 Li2 O6 147.8(7) . . ?
O2 Li2 N9 93.9(5) . 4_556 ?
O3 Li2 N9 115.3(6) . 4_556 ?
O4 Li2 O2 93.1(6) . . ?
O4 Li2 O3 144.7(7) . . ?
O4 Li2 O6 85.6(5) . . ?
O4 Li2 N9 99.9(6) . 4_556 ?
O6 Li2 O3 79.6(5) . . ?
O6 Li2 N9 118.0(5) . 4_556 ?
O3 Li3 O6 78.9(5) . . ?
O3 Li3 O9 98.6(6) . . ?
O3 Li3 O26 84.0(6) . 4_556 ?
O6 Li3 O9 111.6(8) . . ?
O12 Li3 O3 177.1(9) . . ?
O12 Li3 O6 100.6(8) . . ?
O12 Li3 O9 78.8(5) . . ?
O12 Li3 O26 98.8(6) . 4_556 ?
O26 Li3 O6 84.8(6) 4_556 . ?
O26 Li3 O9 163.6(9) 4_556 . ?
O7 Li4 O12 144.7(8) . . ?
O7 Li4 N3 91.7(7) . 4 ?
O9 Li4 O7 87.0(6) . . ?
O9 Li4 O12 80.3(6) . . ?
O9 Li4 N3 125.3(7) . 4 ?
O11 Li4 O7 89.8(6) . . ?
O11 Li4 O9 145.6(8) . . ?
O11 Li4 O12 82.8(6) . . ?
O11 Li4 N3 89.0(6) . 4 ?
O12 Li4 N3 122.5(7) . 4 ?
O13 Li5 O14 122.1(8) . 4_546 ?
O13 Li5 O15 91.1(6) . . ?
O13 Li5 N4 115.5(6) . . ?
O14 Li5 O15 93.7(6) 4_546 . ?
O14 Li5 N4 111.1(7) 4_546 . ?
O15 Li5 N4 120.3(9) . . ?
O10 Li6 O15 95.2(6) . . ?
O10 Li6 O18 109.9(7) . . ?
O10 Li6 O22 134.9(10) . . ?
O15 Li6 O18 110.8(8) . . ?
O22 Li6 O15 107.0(8) . . ?
O22 Li6 O18 98.4(6) . . ?
O16 Li7 O18 87.1(6) . . ?
O16 Li7 O19 132.5(7) . . ?
O16 Li7 N8 113.9(6) . . ?
O18 Li7 O19 86.6(6) . . ?
O18 Li7 N8 117.6(9) . . ?
O19 Li7 N8 110.7(6) . . ?
O20 Li8 O21 90.3(6) . . ?
O20 Li8 N1 108.6(5) . 4_545 ?
O20 Li8 N6 97.3(5) . 1_545 ?
O21 Li8 N1 121.5(6) . 4_545 ?
O21 Li8 N6 121.6(5) . 1_545 ?
N1 Li8 N6 110.5(6) 4_545 1_545 ?
O23 Li9 O5 120.4(6) . 4_556 ?
O23 Li9 O24 82.9(5) . . ?
O23 Li9 O25 91.3(6) . . ?
O23 Li9 O27 146.6(8) . . ?
O24 Li9 O5 76.9(5) . 4_556 ?
O25 Li9 O5 134.5(7) . 4_556 ?
O25 Li9 O24 143.7(8) . . ?
O25 Li9 O27 86.3(5) . . ?
O27 Li9 O5 83.0(5) . 4_556 ?
O27 Li9 O24 79.6(5) . . ?
O24 Li10 O27 79.9(5) . . ?
O24 Li10 O30 178.4(8) . . ?
O24 Li10 O33 102.1(7) . . ?
O24 Li10 O34 98.8(6) . . ?
O27 Li10 O34 161.1(9) . . ?
O30 Li10 O27 98.7(6) . . ?
O30 Li10 O33 79.0(5) . . ?
O30 Li10 O34 82.4(5) . . ?
O33 Li10 O27 115.0(8) . . ?
O33 Li10 O34 83.8(5) . . ?
O29 Li11 O30 83.4(4) . . ?
O29 Li11 O33 147.5(7) . . ?
O29 Li11 N12 93.4(5) . . ?
O30 Li11 N12 117.3(6) . . ?
O32 Li11 O29 92.1(5) . . ?
O32 Li11 O30 144.2(7) . . ?
O32 Li11 O33 85.4(5) . . ?
O32 Li11 N12 98.4(5) . . ?
O33 Li11 O30 80.0(5) . . ?
O33 Li11 N12 119.0(6) . . ?
O36 Li12 O36 115.4(14) 1_545 2_646 ?
O39 Li12 O36 79.9(5) 2_656 1_545 ?
O39 Li12 O36 99.8(6) . 1_545 ?
O39 Li12 O36 99.8(6) 2_656 2_646 ?
O39 Li12 O36 79.9(5) . 2_646 ?
O39 Li12 O39 179.5(18) . 2_656 ?
O35 Li13 O36 85.6(6) 2_646 2_646 ?
O35 Li13 O39 144.5(8) 2_646 . ?
O35 Li13 N11 93.0(6) 2_646 2_656 ?
O36 Li13 O39 80.1(6) 2_646 . ?
O36 Li13 N11 123.8(6) 2_646 2_656 ?
O38 Li13 O35 92.2(6) . 2_646 ?
O38 Li13 O36 145.2(9) . 2_646 ?
O38 Li13 O39 81.9(5) . . ?
O38 Li13 N11 91.1(6) . 2_656 ?
O39 Li13 N11 122.0(7) . 2_656 ?
O28 Li14 O28 167.2(9) . 2_657 ?
O41 Li14 O28 82.2(3) . . ?
O41 Li14 O28 82.2(3) 2_657 2_657 ?
O41 Li14 O28 89.0(4) . 2_657 ?
O41 Li14 O28 89.0(4) 2_657 . ?
O41 Li14 O41 93.5(7) 2_657 . ?
O41 Li14 O45 160.4(2) . 2_667 ?
O41 Li14 O45 85.49(19) . 1_565 ?
O41 Li14 O45 160.4(2) 2_657 1_565 ?
O41 Li14 O45 85.49(19) 2_657 2_667 ?
O45 Li14 O28 110.1(4) 2_667 2_657 ?
O45 Li14 O28 78.3(3) 1_565 2_657 ?
O45 Li14 O28 78.3(3) 2_667 . ?
O45 Li14 O28 110.1(4) 1_565 . ?
O45 Li14 O45 101.9(7) 1_565 2_667 ?
O40 Li15 O42 87.6(5) . . ?
O40 Li15 N13 105.6(5) . . ?
O40 Li15 N15 101.3(5) . . ?
O42 Li15 N13 125.5(6) . . ?
O42 Li15 N15 119.4(5) . . ?
N13 Li15 N15 109.6(6) . . ?
O44 Li16 O28 145.7(7) . 2_647 ?
O44 Li16 O45 88.1(5) . . ?
O44 Li16 N10 102.9(5) . 2_647 ?
O44 Li16 N14 101.9(6) . 1_545 ?
O45 Li16 O28 78.8(4) . 2_647 ?
O45 Li16 N10 127.5(6) . 2_647 ?
O45 Li16 N14 115.8(5) . 1_545 ?
N10 Li16 O28 63.4(3) 2_647 2_647 ?
N14 Li16 O28 112.3(5) 1_545 2_647 ?
N14 Li16 N10 111.7(5) 1_545 2_647 ?

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 O3 2.9(10) . . . . ?
S1 N1 C2 C3 -177.7(6) . . . . ?
S2 N2 C5 O6 -11.1(10) . . . . ?
S2 N2 C5 C6 170.1(6) . . . . ?
S3 N3 C8 O9 -12.2(12) . . . . ?
S3 N3 C8 C9 169.7(6) . . . . ?
S4 N4 C11 O12 -0.4(11) . . . . ?
S4 N4 C11 C12 179.8(6) . . . . ?
S5 N5 C14 O15 -0.9(13) . . . . ?
S5 N5 C14 C15 -178.6(8) . . . . ?
S6 N6 C17 O18 -0.7(13) . . . . ?
S6 N6 C17 C18 178.8(8) . . . . ?
S7 N7 C20 O21 -2.2(13) . . . . ?
S7 N7 C20 C21 179.7(7) . . . . ?
S8 N8 C23 O24 2.2(10) . . . . ?
S8 N8 C23 C24 -178.7(6) . . . . ?
S9 N9 C26 O27 -10.9(9) . . . . ?
S9 N9 C26 C27 169.0(5) . . . . ?
S10 N10 C29 O30 4.2(10) . . . . ?
S10 N10 C29 C30 -176.8(6) . . . . ?
S11 N11 C32 O33 -13.0(10) . . . . ?
S11 N11 C32 C33 168.2(6) . . . . ?
S12 N12 C35 O36 -10.8(10) . . . . ?
S12 N12 C35 C36 168.5(5) . . . . ?
S13 N13 C38 O39 4.4(11) . . . . ?
S13 N13 C38 C39 -176.2(6) . . . . ?
S14 N14 C41 O42 -1.1(9) . . . . ?
S14 N14 C41 C42 179.0(5) . . . . ?
S15 N15 C44 O45 -2.2(12) . . . . ?
S15 N15 C44 C45 178.6(7) . . . . ?
F1A F3A C1 S1 -98.1(13) . . . . ?
F1A F3A C1 F2A 91(2) . . . . ?
F3A F1A C1 S1 116.3(13) . . . . ?
F3A F1A C1 F2A -128.5(16) . . . . ?
O1 S1 O2 Li2 -177.2(5) . . . . ?
O1 S1 N1 C2 165.9(6) . . . . ?
O1 S1 N1 Li8 -13.0(5) . . . 4 ?
O1 S1 C1 F1 43.4(7) . . . . ?
O1 S1 C1 F2 -57.5(8) . . . . ?
O1 S1 C1 F3 162.9(8) . . . . ?
O1 S1 C1 F1A -163.0(10) . . . . ?
O1 S1 C1 F2A 90.7(12) . . . . ?
O1 S1 C1 F3A -82.1(14) . . . . ?
O2 S1 O1 Li1 -168(2) . . . . ?
O2 S1 N1 C2 32.9(7) . . . . ?
O2 S1 N1 Li8 -146.0(4) . . . 4 ?
O2 S1 C1 F1 165.7(6) . . . . ?
O2 S1 C1 F2 64.8(8) . . . . ?
O2 S1 C1 F3 -74.8(8) . . . . ?
O2 S1 C1 F1A -40.7(10) . . . . ?
O2 S1 C1 F2A -147.0(12) . . . . ?
O2 S1 C1 F3A 40.1(14) . . . . ?
O4 S2 O5 Li9 146.9(4) . . . 4_546 ?
O4 S2 N2 C5 29.9(7) . . . . ?
O4 S2 C4 F4 -65.8(7) . . . . ?
O4 S2 C4 F5 174.8(6) . . . . ?
O4 S2 C4 F6 54.7(8) . . . . ?
O5 S2 O4 Li2 -162.2(6) . . . . ?
O5 S2 N2 C5 165.6(6) . . . . ?
O5 S2 C4 F4 170.3(6) . . . . ?
O5 S2 C4 F5 50.9(8) . . . . ?
O5 S2 C4 F6 -69.2(8) . . . . ?
O7 S3 N3 C8 31.7(8) . . . . ?
O7 S3 N3 Li4 -144.8(5) . . . 4_545 ?
O7 S3 C7 F7 -64.1(8) . . . . ?
O7 S3 C7 F8 176.0(6) . . . . ?
O7 S3 C7 F9 54.2(8) . . . . ?
O8 S3 O7 Li4 -162.3(7) . . . . ?
O8 S3 N3 C8 166.0(6) . . . . ?
O8 S3 N3 Li4 -10.5(5) . . . 4_545 ?
O8 S3 C7 F7 173.8(7) . . . . ?
O8 S3 C7 F8 53.9(8) . . . . ?
O8 S3 C7 F9 -67.9(9) . . . . ?
O10 S4 O11 Li4 -172.5(6) . . . . ?
O10 S4 N4 C11 165.7(6) . . . . ?
O10 S4 N4 Li5 -8.9(6) . . . . ?
O10 S4 C10 F10 170.5(7) . . . . ?
O10 S4 C10 F11 -67.8(7) . . . . ?
O10 S4 C10 F12 49.1(7) . . . . ?
O11 S4 O10 Li6 139(2) . . . . ?
O11 S4 N4 C11 31.4(7) . . . . ?
O11 S4 N4 Li5 -143.1(6) . . . . ?
O11 S4 C10 F10 -66.7(7) . . . . ?
O11 S4 C10 F11 55.1(7) . . . . ?
O11 S4 C10 F12 171.9(6) . . . . ?
O13 S5 O14 Li5 156.5(5) . . . 4_556 ?
O13 S5 N5 C14 29.8(9) . . . . ?
O13 S5 C13 F13 -75.6(7) . . . . ?
O13 S5 C13 F14 44.6(8) . . . . ?
O13 S5 C13 F15 167.2(7) . . . . ?
O14 S5 O13 Li5 -161.1(6) . . . . ?
O14 S5 N5 C14 162.6(7) . . . . ?
O14 S5 C13 F13 164.7(6) . . . . ?
O14 S5 C13 F14 -75.1(7) . . . . ?
O14 S5 C13 F15 47.5(8) . . . . ?
O16 S6 O17 Li1 -167(2) . . . 4 ?
O16 S6 N6 C17 28.0(8) . . . . ?
O16 S6 N6 Li8 -154.2(4) . . . 1_565 ?
O16 S6 C16 F16 -64.4(7) . . . . ?
O16 S6 C16 F17 178.3(6) . . . . ?
O16 S6 C16 F18 55.2(6) . . . . ?
O17 S6 O16 Li7 -160.4(6) . . . . ?
O17 S6 N6 C17 163.8(7) . . . . ?
O17 S6 N6 Li8 -18.4(5) . . . 1_565 ?
O17 S6 C16 F16 170.7(7) . . . . ?
O17 S6 C16 F17 53.4(7) . . . . ?
O17 S6 C16 F18 -69.7(7) . . . . ?
O19 S7 O20 Li8 -164.5(5) . . . . ?
O19 S7 N7 C20 164.7(7) . . . . ?
O19 S7 C19 F19 -72.2(8) . . . . ?
O19 S7 C19 F20 166.7(7) . . . . ?
O19 S7 C19 F21 46.6(9) . . . . ?
O20 S7 O19 Li7 153.0(5) . . . . ?
O20 S7 N7 C20 29.4(8) . . . . ?
O20 S7 C19 F19 50.7(8) . . . . ?
O20 S7 C19 F20 -70.4(8) . . . . ?
O20 S7 C19 F21 169.5(8) . . . . ?
O22 S8 O23 Li9 -176.3(6) . . . . ?
O22 S8 N8 C23 165.5(5) . . . . ?
O22 S8 N8 Li7 -10.6(6) . . . . ?
O22 S8 C22 F22 56.4(7) . . . . ?
O22 S8 C22 F23 -63.9(6) . . . . ?
O22 S8 C22 F24 176.8(6) . . . . ?
O23 S8 O22 Li6 119.8(19) . . . . ?
O23 S8 N8 C23 31.8(7) . . . . ?
O23 S8 N8 Li7 -144.3(6) . . . . ?
O23 S8 C22 F22 179.4(6) . . . . ?
O23 S8 C22 F23 59.1(6) . . . . ?
O23 S8 C22 F24 -60.2(7) . . . . ?
O25 S9 O26 Li3 170.2(18) . . . 4_546 ?
O25 S9 N9 C26 32.0(6) . . . . ?
O25 S9 N9 Li2 -147.2(4) . . . 4_546 ?
O25 S9 C25 F25 55.7(7) . . . . ?
O25 S9 C25 F26 177.6(6) . . . . ?
O25 S9 C25 F27 -61.9(6) . . . . ?
O26 S9 O25 Li9 -165.1(6) . . . . ?
O26 S9 N9 C26 166.9(5) . . . . ?
O26 S9 N9 Li2 -12.3(5) . . . 4_546 ?
O26 S9 C25 F25 -67.2(7) . . . . ?
O26 S9 C25 F26 54.7(6) . . . . ?
O26 S9 C25 F27 175.2(6) . . . . ?
O28 S10 O29 Li11 -176.2(5) . . . . ?
O28 S10 N10 C29 164.8(6) . . . . ?
O28 S10 N10 Li16 -10.7(5) . . . 2_667 ?
O28 S10 C28 F28 40.1(7) . . . . ?
O28 S10 C28 F29 158.0(8) . . . . ?
O28 S10 C28 F30 -74.5(8) . . . . ?
O28 S10 C28 F28A -54.1(10) . . . . ?
O28 S10 C28 F29A 73.6(10) . . . . ?
O28 S10 C28 F30A -170.3(8) . . . . ?
O29 S10 O28 Li16 144.5(4) . . . 2_667 ?
O29 S10 N10 C29 31.2(7) . . . . ?
O29 S10 N10 Li16 -144.3(4) . . . 2_667 ?
O29 S10 C28 F28 163.3(6) . . . . ?
O29 S10 C28 F29 -78.7(8) . . . . ?
O29 S10 C28 F30 48.8(8) . . . . ?
O29 S10 C28 F28A 69.2(10) . . . . ?
O29 S10 C28 F29A -163.1(9) . . . . ?
O29 S10 C28 F30A -47.0(8) . . . . ?
O31 S11 O32 Li11 -164.1(6) . . . . ?
O31 S11 N11 C32 166.6(6) . . . . ?
O31 S11 N11 Li13 -11.2(5) . . . 2_656 ?
O31 S11 C31 F31 172.2(7) . . . . ?
O31 S11 C31 F32 -69.3(8) . . . . ?
O31 S11 C31 F33 52.2(7) . . . . ?
O32 S11 N11 C32 32.5(7) . . . . ?
O32 S11 N11 Li13 -145.3(4) . . . 2_656 ?
O32 S11 C31 F31 -65.7(7) . . . . ?
O32 S11 C31 F32 52.7(8) . . . . ?
O32 S11 C31 F33 174.2(6) . . . . ?
O34 S12 O35 Li13 -164.2(7) . . . 2_666 ?
O34 S12 N12 C35 166.0(5) . . . . ?
O34 S12 N12 Li11 -12.1(5) . . . . ?
O34 S12 C34 F34 -69.0(7) . . . . ?
O34 S12 C34 F35 173.6(6) . . . . ?
O34 S12 C34 F36 52.1(7) . . . . ?
O35 S12 O34 Li10 167.7(19) . . . . ?
O35 S12 N12 C35 30.8(7) . . . . ?
O35 S12 N12 Li11 -147.4(4) . . . . ?
O35 S12 C34 F34 54.7(7) . . . . ?
O35 S12 C34 F35 -62.7(7) . . . . ?
O35 S12 C34 F36 175.7(6) . . . . ?
O37 S13 O38 Li13 -176.2(6) . . . . ?
O37 S13 N13 C38 164.0(6) . . . . ?
O37 S13 N13 Li15 -10.7(5) . . . . ?
O37 S13 C37 F37 173.3(6) . . . . ?
O37 S13 C37 F38 -67.9(7) . . . . ?
O37 S13 C37 F39 51.0(7) . . . . ?
O38 S13 N13 C38 30.3(8) . . . . ?
O38 S13 N13 Li15 -144.4(4) . . . . ?
O38 S13 C37 F37 -63.2(7) . . . . ?
O38 S13 C37 F38 55.6(7) . . . . ?
O38 S13 C37 F39 174.5(6) . . . . ?
O40 S14 O41 Li14 174.0(10) . . . . ?
O40 S14 N14 C41 28.7(6) . . . . ?
O40 S14 N14 Li16 -153.6(4) . . . 1_565 ?
O40 S14 C40 F40 174.2(5) . . . . ?
O40 S14 C40 F41 -65.5(6) . . . . ?
O40 S14 C40 F42 55.1(6) . . . . ?
O41 S14 O40 Li15 -165.7(5) . . . . ?
O41 S14 N14 C41 163.2(5) . . . . ?
O41 S14 N14 Li16 -19.0(5) . . . 1_565 ?
O41 S14 C40 F40 51.3(6) . . . . ?
O41 S14 C40 F41 171.7(5) . . . . ?
O41 S14 C40 F42 -67.8(6) . . . . ?
O43 S15 O44 Li16 -167.4(6) . . . . ?
O43 S15 N15 C44 163.7(6) . . . . ?
O43 S15 N15 Li15 -18.5(5) . . . . ?
O43 S15 C43 F43 50.6(8) . . . . ?
O43 S15 C43 F44 172.0(6) . . . . ?
O43 S15 C43 F45 -68.3(7) . . . . ?
O44 S15 O43 Li1 -173.5(14) . . . 3_546 ?
O44 S15 N15 C44 28.8(8) . . . . ?
O44 S15 N15 Li15 -153.5(4) . . . . ?
O44 S15 C43 F43 174.1(6) . . . . ?
O44 S15 C43 F44 -64.5(7) . . . . ?
O44 S15 C43 F45 55.1(7) . . . . ?
N1 S1 O1 Li1 59(2) . . . . ?
N1 S1 O2 Li2 -48.3(7) . . . . ?
N1 S1 C1 F1 -69.6(7) . . . . ?
N1 S1 C1 F2 -170.5(7) . . . . ?
N1 S1 C1 F3 49.9(8) . . . . ?
N1 S1 C1 F1A 84.0(10) . . . . ?
N1 S1 C1 F2A -22.3(13) . . . . ?
N1 S1 C1 F3A 164.8(13) . . . . ?
N2 S2 O4 Li2 -31.2(7) . . . . ?
N2 S2 O5 Li9 10.7(5) . . . 4_546 ?
N2 S2 C4 F4 58.7(7) . . . . ?
N2 S2 C4 F5 -60.8(7) . . . . ?
N2 S2 C4 F6 179.1(7) . . . . ?
N3 S3 O7 Li4 -31.4(8) . . . . ?
N3 S3 C7 F7 60.7(8) . . . . ?
N3 S3 C7 F8 -59.2(7) . . . . ?
N3 S3 C7 F9 179.0(7) . . . . ?
N4 S4 O10 Li6 5(2) . . . . ?
N4 S4 O11 Li4 -42.5(8) . . . . ?
N4 S4 C10 F10 57.5(7) . . . . ?
N4 S4 C10 F11 179.3(6) . . . . ?
N4 S4 C10 F12 -63.9(7) . . . . ?
N5 S5 O13 Li5 -31.1(8) . . . . ?
N5 S5 O14 Li5 21.9(6) . . . 4_556 ?
N5 S5 C13 F13 50.3(7) . . . . ?
N5 S5 C13 F14 170.6(7) . . . . ?
N5 S5 C13 F15 -66.9(8) . . . . ?
N6 S6 O16 Li7 -29.6(8) . . . . ?
N6 S6 O17 Li1 57(2) . . . 4 ?
N6 S6 C16 F16 58.8(7) . . . . ?
N6 S6 C16 F17 -58.5(7) . . . . ?
N6 S6 C16 F18 178.5(6) . . . . ?
N7 S7 O19 Li7 17.1(5) . . . . ?
N7 S7 O20 Li8 -33.9(7) . . . . ?
N7 S7 C19 F19 176.3(7) . . . . ?
N7 S7 C19 F20 55.2(8) . . . . ?
N7 S7 C19 F21 -65.0(9) . . . . ?
N8 S8 O22 Li6 -14(2) . . . . ?
N8 S8 O23 Li9 -46.8(7) . . . . ?
N8 S8 C22 F22 -56.8(7) . . . . ?
N8 S8 C22 F23 -177.1(5) . . . . ?
N8 S8 C22 F24 63.6(7) . . . . ?
N9 S9 O25 Li9 -33.8(8) . . . . ?
N9 S9 O26 Li3 34.8(19) . . . 4_546 ?
N9 S9 C25 F25 179.3(6) . . . . ?
N9 S9 C25 F26 -58.8(6) . . . . ?
N9 S9 C25 F27 61.7(6) . . . . ?
N10 S10 O28 Li16 10.5(5) . . . 2_667 ?
N10 S10 O29 Li11 -47.6(6) . . . . ?
N10 S10 C28 F28 -71.5(7) . . . . ?
N10 S10 C28 F29 46.4(8) . . . . ?
N10 S10 C28 F30 173.9(7) . . . . ?
N10 S10 C28 F28A -165.6(9) . . . . ?
N10 S10 C28 F29A -38.0(10) . . . . ?
N10 S10 C28 F30A 78.1(8) . . . . ?
N11 S11 O32 Li11 -33.1(7) . . . . ?
N11 S11 C31 F31 58.5(7) . . . . ?
N11 S11 C31 F32 177.0(7) . . . . ?
N11 S11 C31 F33 -61.5(7) . . . . ?
N12 S12 O34 Li10 32(2) . . . . ?
N12 S12 O35 Li13 -33.0(8) . . . 2_666 ?
N12 S12 C34 F34 178.3(6) . . . . ?
N12 S12 C34 F35 60.9(7) . . . . ?
N12 S12 C34 F36 -60.7(6) . . . . ?
N13 S13 O38 Li13 -47.5(8) . . . . ?
N13 S13 C37 F37 61.1(7) . . . . ?
N13 S13 C37 F38 179.9(6) . . . . ?
N13 S13 C37 F39 -61.1(7) . . . . ?
N14 S14 O40 Li15 -34.8(6) . . . . ?
N14 S14 O41 Li14 39.1(11) . . . . ?
N14 S14 C40 F40 -62.4(6) . . . . ?
N14 S14 C40 F41 57.9(6) . . . . ?
N14 S14 C40 F42 178.5(6) . . . . ?
N15 S15 O43 Li1 51.7(16) . . . 3_546 ?
N15 S15 O44 Li16 -36.3(7) . . . . ?
N15 S15 C43 F43 -63.1(7) . . . . ?
N15 S15 C43 F44 58.3(7) . . . . ?
N15 S15 C43 F45 177.9(6) . . . . ?
C1 S1 O1 Li1 -54(2) . . . . ?
C1 S1 O2 Li2 69.2(6) . . . . ?
C1 S1 N1 C2 -83.4(6) . . . . ?
C1 S1 N1 Li8 97.7(5) . . . 4 ?
C4 S2 O4 Li2 82.7(7) . . . . ?
C4 S2 O5 Li9 -98.1(4) . . . 4_546 ?
C4 S2 N2 C5 -84.7(7) . . . . ?
C7 S3 O7 Li4 83.7(7) . . . . ?
C7 S3 N3 C8 -84.2(7) . . . . ?
C7 S3 N3 Li4 99.3(5) . . . 4_545 ?
C10 S4 O10 Li6 -107(2) . . . . ?
C10 S4 O11 Li4 73.7(7) . . . . ?
C10 S4 N4 C11 -83.9(6) . . . . ?
C10 S4 N4 Li5 101.5(6) . . . . ?
C13 S5 O13 Li5 87.9(7) . . . . ?
C13 S5 O14 Li5 -92.0(6) . . . 4_556 ?
C13 S5 N5 C14 -87.0(8) . . . . ?
C16 S6 O16 Li7 83.7(7) . . . . ?
C16 S6 O17 Li1 -52(2) . . . 4 ?
C16 S6 N6 C17 -86.0(7) . . . . ?
C16 S6 N6 Li8 91.8(5) . . . 1_565 ?
C19 S7 O19 Li7 -94.0(5) . . . . ?
C19 S7 O20 Li8 83.2(6) . . . . ?
C19 S7 N7 C20 -86.7(8) . . . . ?
C22 S8 O22 Li6 -126(2) . . . . ?
C22 S8 O23 Li9 69.4(7) . . . . ?
C22 S8 N8 C23 -83.9(6) . . . . ?
C22 S8 N8 Li7 100.0(6) . . . . ?
C25 S9 O25 Li9 80.4(7) . . . . ?
C25 S9 O26 Li3 -75.2(19) . . . 4_546 ?
C25 S9 N9 C26 -82.6(6) . . . . ?
C25 S9 N9 Li2 98.3(4) . . . 4_546 ?
C28 S10 O28 Li16 -101.0(4) . . . 2_667 ?
C28 S10 O29 Li11 69.4(6) . . . . ?
C28 S10 N10 C29 -85.0(6) . . . . ?
C28 S10 N10 Li16 99.6(4) . . . 2_667 ?
C31 S11 O32 Li11 81.7(7) . . . . ?
C31 S11 N11 C32 -83.1(7) . . . . ?
C31 S11 N11 Li13 99.2(5) . . . 2_656 ?
C34 S12 O34 Li10 -77(2) . . . . ?
C34 S12 O35 Li13 80.5(7) . . . 2_666 ?
C34 S12 N12 C35 -83.8(6) . . . . ?
C34 S12 N12 Li11 98.0(4) . . . . ?
C37 S13 O38 Li13 69.1(7) . . . . ?
C37 S13 N13 C38 -85.4(7) . . . . ?
C37 S13 N13 Li15 100.0(5) . . . . ?
C40 S14 O40 Li15 79.6(6) . . . . ?
C40 S14 O41 Li14 -71.6(11) . . . . ?
C40 S14 N14 C41 -85.6(6) . . . . ?
C40 S14 N14 Li16 92.1(4) . . . 1_565 ?
C43 S15 O43 Li1 -58.6(16) . . . 3_546 ?
C43 S15 O44 Li16 77.5(6) . . . . ?
C43 S15 N15 C44 -85.4(7) . . . . ?
C43 S15 N15 Li15 92.4(5) . . . . ?
Li1 O21 C20 N7 -174.1(8) 4_545 . . . ?
Li1 O21 C20 C21 3.9(14) 4_545 . . . ?
Li1 O42 C41 N14 -179.1(6) 3_546 . . . ?
Li1 O42 C41 C42 0.7(11) 3_546 . . . ?
Li2 O3 C2 N1 -24.2(12) . . . . ?
Li2 O3 C2 C3 156.5(8) . . . . ?
Li2 O6 C5 N2 -7.7(12) . . . . ?
Li2 O6 C5 C6 171.1(7) . . . . ?
Li2 N9 C26 O27 168.0(6) 4_546 . . . ?
Li2 N9 C26 C27 -12.2(10) 4_546 . . . ?
Li3 O3 C2 N1 179.8(8) . . . . ?
Li3 O3 C2 C3 0.4(13) . . . . ?
Li3 O6 C5 N2 -179.0(8) . . . . ?
Li3 O6 C5 C6 -0.2(12) . . . . ?
Li3 O9 C8 N3 -178.1(9) . . . . ?
Li3 O9 C8 C9 -0.2(14) . . . . ?
Li3 O12 C11 N4 -175.6(9) . . . . ?
Li3 O12 C11 C12 4.2(14) . . . . ?
Li4 O9 C8 N3 -7.8(13) . . . . ?
Li4 O9 C8 C9 170.1(8) . . . . ?
Li4 O12 C11 N4 -21.7(13) . . . . ?
Li4 O12 C11 C12 158.1(8) . . . . ?
Li4 N3 C8 O9 161.8(9) 4_545 . . . ?
Li4 N3 C8 C9 -16.3(14) 4_545 . . . ?
Li5 O15 C14 N5 -24.5(13) . . . . ?
Li5 O15 C14 C15 153.0(9) . . . . ?
Li5 N4 C11 O12 172.8(8) . . . . ?
Li5 N4 C11 C12 -7.0(12) . . . . ?
Li6 O15 C14 N5 -176.8(8) . . . . ?
Li6 O15 C14 C15 0.8(14) . . . . ?
Li6 O18 C17 N6 -179.6(9) . . . . ?
Li6 O18 C17 C18 0.9(14) . . . . ?
Li7 O18 C17 N6 -25.6(13) . . . . ?
Li7 O18 C17 C18 155.0(9) . . . . ?
Li7 N8 C23 O24 177.4(8) . . . . ?
Li7 N8 C23 C24 -3.5(11) . . . . ?
Li8 O21 C20 N7 -18.9(13) . . . . ?
Li8 O21 C20 C21 159.1(9) . . . . ?
Li8 N1 C2 O3 -178.6(7) 4 . . . ?
Li8 N1 C2 C3 0.7(12) 4 . . . ?
Li8 N6 C17 O18 -177.4(8) 1_565 . . . ?
Li8 N6 C17 C18 2.0(15) 1_565 . . . ?
Li9 O24 C23 N8 -23.5(12) . . . . ?
Li9 O24 C23 C24 157.4(7) . . . . ?
Li9 O27 C26 N9 -9.5(11) . . . . ?
Li9 O27 C26 C27 170.7(7) . . . . ?
Li10 O24 C23 N8 -177.4(8) . . . . ?
Li10 O24 C23 C24 3.5(13) . . . . ?
Li10 O27 C26 N9 -177.4(7) . . . . ?
Li10 O27 C26 C27 2.8(11) . . . . ?
Li10 O30 C29 N10 177.5(8) . . . . ?
Li10 O30 C29 C30 -1.5(13) . . . . ?
Li10 O33 C32 N11 -177.8(7) . . . . ?
Li10 O33 C32 C33 0.8(12) . . . . ?
Li11 O30 C29 N10 -22.9(12) . . . . ?
Li11 O30 C29 C30 158.1(7) . . . . ?
Li11 O33 C32 N11 -7.0(12) . . . . ?
Li11 O33 C32 C33 171.7(7) . . . . ?
Li11 N12 C35 O36 166.7(7) . . . . ?
Li11 N12 C35 C36 -14.1(11) . . . . ?
Li12 O36 C35 N12 -178.9(8) 1_565 . . . ?
Li12 O36 C35 C36 1.9(13) 1_565 . . . ?
Li12 O39 C38 N13 179.8(13) . . . . ?
Li12 O39 C38 C39 0.4(17) . . . . ?
Li13 O36 C35 N12 -8.5(13) 2_666 . . . ?
Li13 O36 C35 C36 172.3(8) 2_666 . . . ?
Li13 O39 C38 N13 -23.9(13) . . . . ?
Li13 O39 C38 C39 156.7(8) . . . . ?
Li13 N11 C32 O33 163.3(8) 2_656 . . . ?
Li13 N11 C32 C33 -15.5(13) 2_656 . . . ?
Li14 O45 C44 N15 -177.8(6) 1_545 . . . ?
Li14 O45 C44 C45 1.4(13) 1_545 . . . ?
Li15 O42 C41 N14 -21.1(11) . . . . ?
Li15 O42 C41 C42 158.7(7) . . . . ?
Li15 N13 C38 O39 175.7(8) . . . . ?
Li15 N13 C38 C39 -4.8(13) . . . . ?
Li15 N15 C44 O45 -179.1(7) . . . . ?
Li15 N15 C44 C45 1.7(12) . . . . ?
Li16 O45 C44 N15 -17.8(13) . . . . ?
Li16 O45 C44 C45 161.5(8) . . . . ?
Li16 N10 C29 O30 176.2(8) 2_667 . . . ?
Li16 N10 C29 C30 -4.8(14) 2_667 . . . ?
Li16 N14 C41 O42 -178.2(6) 1_565 . . . ?
Li16 N14 C41 C42 1.9(10) 1_565 . . . ?

_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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.983(19)
2 0.017(19)

####################################################################### 
# 
# 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_LiNTfN3O1
_database_code_depnum_ccdc_archive 'CCDC 2336050'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H9 F3 Li N O3 S'
_chemical_formula_sum            'C5 H9 F3 Li N O3 S'
_chemical_formula_weight         227.13
_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 0.0181 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.5440(2)
_cell_length_b                   9.2231(2)
_cell_length_c                   10.2431(2)
_cell_angle_alpha                80.255(2)
_cell_angle_beta                 83.499(2)
_cell_angle_gamma                86.548(2)
_cell_volume                     512.43(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5443
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      71.2310
_cell_measurement_theta_min      4.4080
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02289
_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    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             232
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9087
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.765
_diffrn_reflns_theta_min         4.404
_diffrn_ambient_temperature      223.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  49.00   0.50    0.50    --    0.00  64.00 -78.91  180
  2  ω     94.00 135.00   0.50    0.50    --   45.70  82.00  30.00   82
  3  ω      7.00  32.00   0.50    0.50    --   45.70  57.00  90.00   50
  4  ω     90.00 134.00   0.50    0.50    --   45.70  57.00  90.00   88
  5  ω      0.00  63.00   0.50    0.50    --   45.70  82.00  30.00  126
  6  ω    -35.00  82.00   0.50    0.50    --   45.70 -57.00  90.00  234
  7  ω      8.00  61.00   0.50    0.50    --   48.00  80.00-142.31  106
  8  ω     79.00 105.00   0.50    0.50    --   48.00  80.00-142.31   52
  9  ω     12.00  54.00   0.50    0.50    --   56.00  79.00 171.25   84
 10  ω     82.00 142.00   0.50    0.50    --   56.00  79.00 171.25  120
 11  ω     11.00  64.00   0.50    0.50    --   56.00  82.00 -33.52  106
 12  ω    100.00 139.00   0.50    0.50    --   56.00  82.00 -33.52   78
 13  ω     16.00  55.00   0.50    0.50    --   60.00  81.00-126.03   78
 14  ω     20.00  69.00   0.50    0.50    --   64.00  79.00 -83.87   98
 15  ω     81.00 107.00   0.50    0.50    --   64.00  79.00 -83.87   52
 16  ω     21.00  65.00   0.50    0.50    --   68.00  82.00  77.45   88
 17  ω     33.00  63.00   0.50    1.59    --   80.00  82.00  38.73   60
 18  ω    108.00 142.00   0.50    1.59    --   80.00  82.00  38.73   68
 19  ω    137.00 177.00   0.50    1.59    --   88.00  82.00 115.59   80
 20  ω     41.00  78.00   0.50    1.59    --   88.00  82.00 115.59   74
 21  ω     82.00 123.00   0.50    1.59    --   88.00  82.00 115.59   82
 22  ω     95.00 144.00   0.50    1.59    --   98.30  82.00-120.00   98
 23  ω     36.00 137.00   0.50    1.59    --   98.30 -15.00-150.00  202
 24  ω     51.00  92.00   0.50    1.59    --   98.30  82.00-120.00   82
 25  ω     51.00  91.00   0.50    1.59    --   98.30  82.00-180.00   80
 26  ω    141.00 188.00   0.50    1.59    --   98.30  82.00 -60.00   94
 27  ω     37.00 117.00   0.50    1.59    --   98.30 -82.00 120.00  160
 28  ω    157.00 188.00   0.50    1.59    --   98.30 -15.00-150.00   62
 29  ω     52.00 145.00   0.50    1.59    --   98.30 -82.00 -30.00  186
 30  ω     54.00 157.00   0.50    1.59    --   98.30  77.00  30.00  206
 31  ω     90.00 115.00   0.50    1.59    --   98.30  77.00  90.00   50
 32  ω      9.00 118.00   0.50    1.59    --   98.30 -77.00  30.00  218
 33  ω    159.00 188.00   0.50    1.59    --   98.30  77.00   0.00   58
 34  ω     54.00  84.00   0.50    1.59    --   98.30  77.00  90.00   60
 35  ω     51.00 110.00   0.50    1.59    --   98.30  82.00 -60.00  118
 36  ω     54.00 100.00   0.50    1.59    --   98.30  77.00   0.00   92
 37  ω    101.00 127.00   0.50    1.59    --   98.30  30.00 -60.00   52
 38  ω    140.00 166.00   0.50    1.59    --   98.30  82.00 -90.00   52
 39  ω     21.00  63.00   0.50    1.59    --   98.30  30.00 -60.00   84
 40  ω     51.00  79.00   0.50    1.59    --   98.30  82.00 -30.00   56
 41  ω     51.00 101.00   0.50    1.59    --   98.30  82.00 -90.00  100
 42  ω    113.00 138.00   0.50    1.59    --   98.30  30.00-180.00   50
 43  ω     26.00  94.00   0.50    1.59    --   98.30  30.00-180.00  136
 44  ω    148.00 174.00   0.50    1.59    --   98.30  82.00 150.00   52
 45  ω    106.00 138.00   0.50    1.59    --   98.30 -45.00  90.00   64
 46  ω     18.00  75.00   0.50    1.59    --   98.30 -45.00  90.00  114
 47  ω     51.00 134.00   0.50    1.59    --   98.30  82.00 150.00  166
 48  ω     51.00  95.00   0.50    1.59    --   98.30  82.00-150.00   88
 49  ω    160.00 186.00   0.50    1.59    --   98.30  77.00  60.00   52
 50  ω     17.00 184.00   0.50    1.59    --   98.30   0.00   0.00  334
 51  ω    109.00 134.00   0.50    1.59    --   98.30  77.00  60.00   50
 52  ω     54.00  80.00   0.50    1.59    --   98.30  77.00  60.00   52
 53  ω     60.00 139.00   0.50    1.59    --   98.30 -82.00-150.00  158
 54  ω    156.00 183.00   0.50    1.59    --   98.30  82.00-180.00   54
 55  ω    162.00 187.00   0.50    1.59    --   98.30  77.00  30.00   50
 56  ω     24.00  49.00   0.50    1.59    --   98.30 -82.00-150.00   50
;
_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      -0.0363040000
_diffrn_orient_matrix_UB_12      -0.1221848000
_diffrn_orient_matrix_UB_13      0.1223573000
_diffrn_orient_matrix_UB_21      -0.0314290000
_diffrn_orient_matrix_UB_22      0.1172427000
_diffrn_orient_matrix_UB_23      0.0920237000
_diffrn_orient_matrix_UB_31      -0.2757727000
_diffrn_orient_matrix_UB_32      0.0099398000
_diffrn_orient_matrix_UB_33      -0.0102831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1768
_reflns_number_total             1966
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.125
_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)+(0.1210P)²+0.0061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_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
S1 S 0.31687(9) 0.58178(6) 0.31528(5) 0.0304(3) Uani 1 1 d . . . . .
F1 F 0.4115(5) 0.8626(2) 0.2406(2) 0.0738(7) Uani 1 1 d . . . . .
F2 F 0.0606(4) 0.8073(2) 0.2020(2) 0.0741(6) Uani 1 1 d . . . . .
F3 F 0.3741(4) 0.7471(2) 0.07896(17) 0.0690(6) Uani 1 1 d . . . . .
O1 O 0.2112(3) 0.6217(2) 0.43990(17) 0.0431(5) Uani 1 1 d . . . . .
O2 O 0.5771(3) 0.5555(2) 0.30005(19) 0.0458(5) Uani 1 1 d . . . . .
O3 O -0.1793(4) 0.2345(2) 0.31332(19) 0.0525(6) Uani 1 1 d . . . . .
N1 N 0.1641(4) 0.4728(2) 0.26985(19) 0.0333(5) Uani 1 1 d . . . . .
C1 C 0.2903(6) 0.7593(3) 0.2044(3) 0.0466(7) Uani 1 1 d . . . . .
C2 C 0.2670(5) 0.3948(3) 0.1602(3) 0.0461(7) Uani 1 1 d . . . . .
H2A H 0.393627 0.322669 0.191407 0.055 Uiso 1 1 calc R U . . .
H2B H 0.341564 0.465499 0.086550 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0712(6) 0.3173(4) 0.1116(3) 0.0536(8) Uani 1 1 d . . . . .
H3A H -0.063112 0.388722 0.091465 0.064 Uiso 1 1 calc R U . . .
H3B H 0.136786 0.284241 0.028178 0.064 Uiso 1 1 calc R U . . .
C4 C -0.0284(6) 0.1877(3) 0.2062(3) 0.0562(8) Uani 1 1 d . . . . .
H4A H -0.122211 0.130324 0.158973 0.067 Uiso 1 1 calc R U . . .
H4B H 0.105867 0.124031 0.240699 0.067 Uiso 1 1 calc R U . . .
C5 C -0.3031(10) 0.1176(5) 0.3983(4) 0.0918(15) Uani 1 1 d . . . . .
H5A H -0.420680 0.080347 0.350336 0.138 Uiso 1 1 calc R U . . .
H5B H -0.386354 0.153858 0.475653 0.138 Uiso 1 1 calc R U . . .
H5C H -0.186707 0.039119 0.426721 0.138 Uiso 1 1 calc R U . . .
Li1 Li 0.8382(7) 0.4276(5) 0.3687(4) 0.0342(9) Uani 1 1 d . . . . .


_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
S1 O1 1.4395(17) . ?
S1 O2 1.4435(18) . ?
S1 N1 1.515(2) . ?
S1 C1 1.837(3) . ?
S1 Li1 3.038(4) 1_455 ?
F1 C1 1.323(4) . ?
F2 C1 1.324(4) . ?
F3 C1 1.337(3) . ?
O1 Li1 1.928(4) 2_666 ?
O2 Li1 1.930(5) . ?
O3 C4 1.414(3) . ?
O3 C5 1.423(4) . ?
O3 Li1 1.969(4) 1_455 ?
N1 C2 1.478(3) . ?
N1 Li1 1.999(4) 1_455 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.507(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.497(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?

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 O2 116.78(11) . . ?
O1 S1 N1 111.22(11) . . ?
O1 S1 C1 100.56(12) . . ?
O1 S1 Li1 76.40(10) . 1_455 ?
O2 S1 N1 117.08(11) . . ?
O2 S1 C1 100.15(13) . . ?
O2 S1 Li1 143.01(11) . 1_455 ?
N1 S1 C1 108.59(12) . . ?
N1 S1 Li1 35.16(10) . 1_455 ?
C1 S1 Li1 111.58(13) . 1_455 ?
S1 O1 Li1 148.25(18) . 2_666 ?
S1 O2 Li1 143.25(18) . . ?
C4 O3 C5 113.3(3) . . ?
C4 O3 Li1 123.9(2) . 1_455 ?
C5 O3 Li1 121.1(2) . 1_455 ?
S1 N1 Li1 118.97(15) . 1_455 ?
C2 N1 S1 119.17(17) . . ?
C2 N1 Li1 121.7(2) . 1_455 ?
F1 C1 S1 112.4(2) . . ?
F1 C1 F2 107.6(2) . . ?
F1 C1 F3 107.9(3) . . ?
F2 C1 S1 111.3(2) . . ?
F2 C1 F3 106.5(2) . . ?
F3 C1 S1 111.01(19) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.5(2) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 115.5(3) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
O3 C4 C3 110.5(2) . . ?
O3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 Li1 S1 104.06(16) 2_666 1_655 ?
O1 Li1 O2 111.31(19) 2_666 . ?
O1 Li1 O3 102.1(2) 2_666 1_655 ?
O1 Li1 N1 122.6(2) 2_666 1_655 ?
O2 Li1 S1 111.14(19) . 1_655 ?
O2 Li1 O3 108.6(2) . 1_655 ?
O2 Li1 N1 113.7(2) . 1_655 ?
O3 Li1 S1 119.09(17) 1_655 1_655 ?
O3 Li1 N1 95.52(17) 1_655 1_655 ?
N1 Li1 S1 25.86(8) 1_655 1_655 ?

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 -168.1(2) . . . . ?
O1 S1 O2 Li1 64.3(3) . . . . ?
O1 S1 N1 C2 -167.2(2) . . . . ?
O1 S1 N1 Li1 8.4(2) . . . 1_455 ?
O1 S1 C1 F1 60.7(2) . . . . ?
O1 S1 C1 F2 -60.0(2) . . . . ?
O1 S1 C1 F3 -178.4(2) . . . . ?
O2 S1 O1 Li1 -57.8(3) . . . 2_666 ?
O2 S1 N1 C2 -29.3(2) . . . . ?
O2 S1 N1 Li1 146.29(19) . . . 1_455 ?
O2 S1 C1 F1 -59.2(2) . . . . ?
O2 S1 C1 F2 -179.94(19) . . . . ?
O2 S1 C1 F3 61.7(2) . . . . ?
N1 S1 O1 Li1 80.2(3) . . . 2_666 ?
N1 S1 O2 Li1 -71.2(3) . . . . ?
N1 S1 C1 F1 177.54(19) . . . . ?
N1 S1 C1 F2 56.8(2) . . . . ?
N1 S1 C1 F3 -61.6(2) . . . . ?
N1 C2 C3 C4 -69.7(3) . . . . ?
C1 S1 O1 Li1 -165.0(3) . . . 2_666 ?
C1 S1 O2 Li1 171.7(3) . . . . ?
C1 S1 N1 C2 83.1(2) . . . . ?
C1 S1 N1 Li1 -101.3(2) . . . 1_455 ?
C2 C3 C4 O3 73.3(4) . . . . ?
C5 O3 C4 C3 172.8(3) . . . . ?
Li1 S1 O1 Li1 85.2(3) 1_455 . . 2_666 ?
Li1 S1 O2 Li1 -39.1(3) 1_455 . . . ?
Li1 S1 N1 C2 -175.6(3) 1_455 . . . ?
Li1 S1 C1 F1 140.2(2) 1_455 . . . ?
Li1 S1 C1 F2 19.4(2) 1_455 . . . ?
Li1 S1 C1 F3 -98.9(2) 1_455 . . . ?
Li1 O3 C4 C3 -21.9(4) 1_455 . . . ?
Li1 N1 C2 C3 16.4(4) 1_455 . . . ?

_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 15.580
_oxdiff_exptl_absorpt_empirical_full_min 0.240
####################################################################### 
# 
# 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_537-HCMs(CN)2
_database_code_depnum_ccdc_archive 'CCDC 2336052'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 N2 O2 S'
_chemical_formula_sum            'C4 H4 N2 O2 S'
_chemical_formula_weight         144.15
_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 0.0181 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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.4317(2)
_cell_length_b                   7.1254(3)
_cell_length_c                   8.5194(3)
_cell_angle_alpha                95.165(3)
_cell_angle_beta                 96.669(3)
_cell_angle_gamma                104.049(3)
_cell_volume                     315.30(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      71.1740
_cell_measurement_theta_min      5.2600
_shelx_estimated_absorpt_T_max   0.586
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38698
_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    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             148
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5481
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.550
_diffrn_reflns_theta_min         5.267
_diffrn_ambient_temperature      223.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_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  43.00   0.50    0.50    --   45.50  49.00 -33.00   74
  2  ω     56.00 145.00   0.50    0.50    --   98.30 -49.00 178.00  178
  3  ω    124.00 173.00   0.50    0.50    --   98.30  49.00 -33.00   98
  4  ω     52.00 106.00   0.50    0.50    --   98.30  49.00 -33.00  108
  5  ω     17.00  68.00   0.50    0.50    --   45.50  57.00  60.00  102
  6  ω     12.00  88.00   0.50    0.50    --   45.50 -49.00 178.00  152
  7  ω    -41.00  66.00   0.50    0.50    --   45.50 -57.00 -60.00  214
  8  ω     95.00 121.00   0.50    0.50    --   45.50  49.00 -33.00   52
  9  ω     78.00 128.00   0.50    0.50    --   45.50  82.00 150.00  100
 10  ω      0.00  32.00   0.50    0.50    --   45.50  82.00 150.00   64
 11  ω    -27.00   1.00   0.50    0.50    --   45.50 -49.00 178.00   56
 12  ω     97.00 122.00   0.50    0.50    --   45.50  57.00  60.00   50
 13  ω      7.00  65.00   0.50    0.50    --   52.00  81.00-105.08  116
 14  ω     78.00 138.00   0.50    0.50    --   52.00  81.00-105.08  120
 15  ω    108.00 135.00   0.50    0.50    --   60.00  75.00-132.97   54
 16  ω     21.00  47.00   0.50    0.50    --   60.00  75.00-132.97   52
 17  ω     18.00  47.00   0.50    0.50    --   64.00  80.00  24.43   58
 18  ω     19.00  55.00   0.50    0.50    --   64.00  79.00 -62.68   72
 19  ω     25.00  67.00   0.50    0.50    --   72.00  82.00 -57.78   84
 20  ω     27.00  63.00   0.50    0.50    --   72.00  82.00 146.29   72
 21  ω     97.00 160.00   0.50    0.50    --   72.00  82.00 -57.78  126
 22  ω     90.00 116.00   0.50    0.50    --   76.00  81.00 114.28   52
 23  ω     29.00  55.00   0.50    0.50    --   76.00  82.00  66.19   52
 24  ω     30.00  55.00   0.50    0.50    --   76.00  81.00 114.28   50
 25  ω    155.00 188.00   0.50    0.50    --   98.30  30.00 150.00   66
 26  ω     19.00 145.00   0.50    0.50    --   98.30  30.00 150.00  252
 27  ω    100.00 126.00   0.50    0.50    --   98.30  82.00-120.00   52
 28  ω     10.00  65.00   0.50    0.50    --   98.30 -77.00  90.00  110
 29  ω    121.00 188.00   0.50    0.50    --   98.30  82.00   0.00  134
 30  ω     12.00 143.00   0.50    0.50    --   98.30 -77.00-150.00  262
 31  ω     85.00 110.00   0.50    0.50    --   98.30 -77.00  90.00   50
 32  ω     57.00 131.00   0.50    0.50    --   98.30  82.00  60.00  148
 33  ω    137.00 162.00   0.50    0.50    --   98.30  82.00  60.00   50
 34  ω     51.00  94.00   0.50    0.50    --   98.30  82.00   0.00   86
 35  ω    142.00 167.00   0.50    0.50    --   98.30  82.00  30.00   50
 36  ω     56.00  94.00   0.50    0.50    --   98.30  82.00  30.00   76
 37  ω    112.00 163.00   0.50    0.50    --   98.30  82.00 120.00  102
 38  ω     53.00  91.00   0.50    0.50    --   98.30  82.00-120.00   76
 39  ω     51.00  99.00   0.50    0.50    --   98.30  82.00 120.00   96
 40  ω     54.00  92.00   0.50    0.50    --   98.30  77.00 -30.00   76
 41  ω    163.00 188.00   0.50    0.50    --   98.30  61.00-120.00   50
 42  ω     58.00 126.00   0.50    0.50    --   98.30  61.00-120.00  136
 43  ω      9.00 142.00   0.50    0.50    --   98.30 -82.00  30.00  266
 44  ω    156.00 186.00   0.50    0.50    --   98.30   0.00   0.00   60
 45  ω     95.00 150.00   0.50    0.50    --   98.30   0.00   0.00  110
 46  ω    118.00 144.00   0.50    0.50    --   98.30  82.00 -60.00   52
 47  ω     66.00  91.00   0.50    0.50    --   98.30   0.00   0.00   50
 48  ω     39.00  96.00   0.50    0.50    --   98.30 -82.00-180.00  114
 49  ω     10.00  51.00   0.50    0.50    --   98.30   0.00   0.00   82
 50  ω     88.00 142.00   0.50    0.50    --   98.30 -77.00 -60.00  108
 51  ω     51.00  76.00   0.50    0.50    --   98.30  82.00 -60.00   50
 52  ω    119.00 146.00   0.50    0.50    --   98.30  45.00  60.00   54
 53  ω     58.00 164.00   0.50    0.50    --   98.30  61.00-180.00  212
 54  ω     51.00 104.00   0.50    0.50    --   98.30  82.00-180.00  106
 55  ω     91.00 116.00   0.50    0.50    --   98.30 -82.00-120.00   50
 56  ω     48.00  81.00   0.50    0.50    --   98.30  45.00  60.00   66
;
_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      -0.2908751000
_diffrn_orient_matrix_UB_12      -0.0203450000
_diffrn_orient_matrix_UB_13      -0.0320902000
_diffrn_orient_matrix_UB_21      0.0464114000
_diffrn_orient_matrix_UB_22      0.1667407000
_diffrn_orient_matrix_UB_23      -0.1049831000
_diffrn_orient_matrix_UB_31      -0.0223000000
_diffrn_orient_matrix_UB_32      -0.1490482000
_diffrn_orient_matrix_UB_33      -0.1469751000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1182
_reflns_number_total             1207
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.130(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.068
_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)+(0.0418P)²+0.1672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_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
S1 S 0.61943(7) 0.30253(5) 0.62636(4) 0.0195(2) Uani 1 1 d . . . . .
O1 O 0.6924(3) 0.21378(19) 0.48829(14) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.3769(2) 0.3479(2) 0.61813(16) 0.0340(4) Uani 1 1 d . . . . .
N1 N 1.0145(3) -0.0081(2) 0.7890(2) 0.0382(4) Uani 1 1 d . . . . .
N2 N 0.5433(4) 0.2801(3) 1.04751(19) 0.0378(4) Uani 1 1 d . . . . .
C1 C 0.8360(3) 0.0492(2) 0.7819(2) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.5708(3) 0.2103(2) 0.9276(2) 0.0232(4) Uani 1 1 d . . . . .
C3 C 0.6076(3) 0.1242(2) 0.77230(18) 0.0185(3) Uani 1 1 d . . . . .
H3 H 0.457101 0.012994 0.734026 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8657(3) 0.5044(2) 0.7142(2) 0.0261(4) Uani 1 1 d . . . . .
H4A H 1.022882 0.464249 0.738214 0.039 Uiso 1 1 calc R U . . .
H4B H 0.819741 0.558695 0.811837 0.039 Uiso 1 1 calc R U . . .
H4C H 0.891109 0.602156 0.641357 0.039 Uiso 1 1 calc R U . . .


_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
S1 O1 1.4272(13) . ?
S1 O2 1.4261(13) . ?
S1 C3 1.8513(15) . ?
S1 C4 1.7487(17) . ?
N1 C1 1.137(2) . ?
N2 C2 1.137(2) . ?
C1 C3 1.462(2) . ?
C2 C3 1.464(2) . ?
C3 H3 0.9900 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?

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 C3 105.40(8) . . ?
O1 S1 C4 109.90(8) . . ?
O2 S1 O1 120.21(8) . . ?
O2 S1 C3 104.68(7) . . ?
O2 S1 C4 110.72(9) . . ?
C4 S1 C3 104.49(8) . . ?
N1 C1 C3 179.53(18) . . ?
N2 C2 C3 178.86(18) . . ?
S1 C3 H3 107.7 . . ?
C1 C3 S1 110.92(11) . . ?
C1 C3 C2 112.20(14) . . ?
C1 C3 H3 107.7 . . ?
C2 C3 S1 110.49(11) . . ?
C2 C3 H3 107.7 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
O1 S1 C3 C1 46.74(13) . . . . ?
O1 S1 C3 C2 171.82(11) . . . . ?
O2 S1 C3 C1 174.46(12) . . . . ?
O2 S1 C3 C2 -60.46(13) . . . . ?
C4 S1 C3 C1 -69.09(13) . . . . ?
C4 S1 C3 C2 55.98(13) . . . . ?

_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 2.011
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# 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_LiSLTfN5
_database_code_depnum_ccdc_archive 'CCDC 2336051'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_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 0.0181 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'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   24.3674(12)
_cell_length_b                   5.7733(2)
_cell_length_c                   24.0521(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.238(4)
_cell_angle_gamma                90
_cell_volume                     3264.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2955
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      71.7900
_cell_measurement_theta_min      4.5790
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.525
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2418
_reflns_number_total             3103
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.119
_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
_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
 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)
;
_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
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 . . . . .


_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
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_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_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 . . . ?

_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
;
####################################################################### 
# 
# 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 
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data_LiNTfN3O1-sulfolane
_database_code_depnum_ccdc_archive 'CCDC 2336049'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 F12 Li4 N4 O12 S4, C4 H8 O2 S'
_chemical_formula_sum            'C24 H44 F12 Li4 N4 O14 S5'
_chemical_formula_weight         1028.69
_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 0.0181 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'

_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                   10.3980(2)
_cell_length_b                   19.9938(3)
_cell_length_c                   22.1730(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.895(2)
_cell_angle_gamma                90
_cell_volume                     4585.29(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6837
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      70.9920
_cell_measurement_theta_min      4.8050
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    3.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22564
_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    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.860
_diffrn_reflns_theta_min         4.423
_diffrn_ambient_temperature      223.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00 111.00   0.50    5.61    --   45.70  77.00-120.00  108
  2  ω     21.00 132.00   0.50    5.61    --   45.70  38.00  30.00  222
  3  ω    -32.00  90.00   0.50    5.61    --   45.70 -57.00 120.00  244
  4  ω     16.00 115.00   0.50   22.43    --   98.30 -45.00 -90.00  198
  5  ω     10.00 140.00   0.50   22.43    --   98.30 -61.00 -90.00  260
  6  ω     92.00 122.00   0.50   22.43    --   98.30  77.00-150.00   60
  7  ω     17.00 143.00   0.50   22.43    --   98.30 -77.00  90.00  252
  8  ω     58.00 153.00   0.50   22.43    --   98.30  61.00-150.00  190
  9  ω     19.00  45.00   0.50   22.43    --   98.30 -77.00  60.00   52
 10  ω     30.00  90.00   0.50   22.43    --   98.30 -61.00  90.00  120
;
_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      -0.0037473000
_diffrn_orient_matrix_UB_12      -0.0643779000
_diffrn_orient_matrix_UB_13      0.0378968000
_diffrn_orient_matrix_UB_21      -0.0885606000
_diffrn_orient_matrix_UB_22      0.0348488000
_diffrn_orient_matrix_UB_23      0.0419396000
_diffrn_orient_matrix_UB_31      -0.1197020000
_diffrn_orient_matrix_UB_32      -0.0239194000
_diffrn_orient_matrix_UB_33      -0.0410834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3836
_reflns_number_total             4385
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.044
_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)+(0.1063P)²+2.4695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1601
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H11A(0.5) H11B(0.5) H11C(0.5) H11D(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) C12A(0.5) H12C(0.5) H12D(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C11(H11C,H11D), C12(H12A,H12B), C12A(H12C,H12D)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C)
;
_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
S1 S 0.42968(5) 0.79207(3) 0.44985(2) 0.03630(19) Uani 1 1 d . . . . .
S2 S 0.07960(5) 0.71481(3) 0.29593(2) 0.03633(19) Uani 1 1 d . . . . .
F1 F 0.63846(18) 0.86725(13) 0.45881(11) 0.0937(7) Uani 1 1 d . . . . .
F2 F 0.4650(2) 0.92141(10) 0.46932(10) 0.0823(6) Uani 1 1 d . . . . .
F3 F 0.5062(2) 0.88816(11) 0.38117(9) 0.0838(6) Uani 1 1 d . . . . .
F4 F -0.02620(19) 0.61157(10) 0.34542(9) 0.0778(6) Uani 1 1 d . . . . .
F5 F 0.0435(2) 0.58984(10) 0.26007(11) 0.0878(6) Uani 1 1 d . . . . .
F6 F -0.13133(19) 0.64543(10) 0.26409(10) 0.0832(6) Uani 1 1 d . . . . .
O1 O 0.30074(14) 0.80906(9) 0.42491(8) 0.0441(4) Uani 1 1 d . . . . .
O2 O 0.45139(17) 0.78440(10) 0.51508(7) 0.0507(5) Uani 1 1 d . . . . .
O3 O 0.4663(2) 0.62303(9) 0.33050(10) 0.0622(5) Uani 1 1 d . . . . .
O4 O 0.20282(15) 0.69227(9) 0.32520(8) 0.0441(4) Uani 1 1 d . . . . .
O5 O 0.07551(18) 0.73124(9) 0.23241(8) 0.0504(4) Uani 1 1 d . . . . .
O6 O 0.0688(2) 0.89658(9) 0.38381(10) 0.0643(5) Uani 1 1 d . . . . .
N1 N 0.48648(17) 0.73891(11) 0.41223(8) 0.0426(5) Uani 1 1 d . . . . .
N2 N 0.01542(17) 0.76272(11) 0.33629(8) 0.0430(5) Uani 1 1 d . . . . .
C1 C 0.5146(3) 0.87169(16) 0.43953(13) 0.0586(7) Uani 1 1 d . . . . .
C2 C 0.6074(3) 0.70536(19) 0.43715(14) 0.0666(9) Uani 1 1 d . . . . .
H2A H 0.590027 0.676441 0.471074 0.080 Uiso 1 1 calc R U . . .
H2B H 0.671300 0.738954 0.452346 0.080 Uiso 1 1 calc R U . . .
C3 C 0.6605(3) 0.66387(19) 0.38803(15) 0.0688(9) Uani 1 1 d . . . . .
H3A H 0.669117 0.692854 0.353036 0.083 Uiso 1 1 calc R U . . .
H3B H 0.747355 0.648583 0.403191 0.083 Uiso 1 1 calc R U . . .
C4 C 0.5818(3) 0.60430(17) 0.36688(17) 0.0748(10) Uani 1 1 d . . . . .
H4A H 0.633483 0.575138 0.343271 0.090 Uiso 1 1 calc R U . . .
H4B H 0.559245 0.578977 0.402137 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3948(5) 0.56698(19) 0.3069(2) 0.0984(14) Uani 1 1 d . . . . .
H5A H 0.450059 0.538396 0.285331 0.148 Uiso 1 1 calc R U . . .
H5B H 0.322248 0.582041 0.279186 0.148 Uiso 1 1 calc R U . . .
H5C H 0.363047 0.542093 0.339833 0.148 Uiso 1 1 calc R U . . .
C6 C -0.0132(3) 0.63622(14) 0.29106(13) 0.0546(7) Uani 1 1 d . . . . .
C7 C -0.1017(3) 0.79937(16) 0.31043(13) 0.0566(7) Uani 1 1 d . . . . .
H7A H -0.172894 0.767727 0.300909 0.068 Uiso 1 1 calc R U . . .
H7B H -0.084185 0.821591 0.272742 0.068 Uiso 1 1 calc R U . . .
C8 C -0.1403(3) 0.8510(2) 0.35533(14) 0.0757(11) Uani 1 1 d . . . . .
H8A H -0.229815 0.864470 0.342988 0.091 Uiso 1 1 calc R U . . .
H8B H -0.138961 0.829500 0.395104 0.091 Uiso 1 1 calc R U . . .
C9 C -0.0604(4) 0.9120(2) 0.36242(18) 0.0842(11) Uani 1 1 d . . . . .
H9A H -0.062425 0.934950 0.323279 0.101 Uiso 1 1 calc R U . . .
H9B H -0.096516 0.942363 0.391045 0.101 Uiso 1 1 calc R U . . .
C10 C 0.1507(5) 0.95270(18) 0.3904(3) 0.1039(15) Uani 1 1 d . . . . .
H10A H 0.134273 0.981405 0.355205 0.156 Uiso 1 1 calc R U . . .
H10B H 0.240147 0.938100 0.394062 0.156 Uiso 1 1 calc R U . . .
H10C H 0.134185 0.977275 0.426542 0.156 Uiso 1 1 calc R U . . .
Li1 Li 0.3859(4) 0.71260(18) 0.33314(17) 0.0367(8) Uani 1 1 d . . . . .
Li2 Li 0.1182(3) 0.8048(2) 0.40927(17) 0.0381(8) Uani 1 1 d . . . . .
S3 S 0.250000 0.50387(4) 0.500000 0.0534(3) Uani 1 2 d S T P C .
O7 O 0.3320(2) 0.46676(13) 0.46404(14) 0.0928(9) Uani 1 1 d . . . . .
C11 C 0.1567(3) 0.56234(14) 0.45390(14) 0.0583(7) Uani 1 1 d . . . . .
H11A H 0.184499 0.563518 0.413001 0.070 Uiso 0.5 1 calc R U P A 1
H11B H 0.064754 0.550642 0.450946 0.070 Uiso 0.5 1 calc R U P A 1
H11C H 0.152902 0.550118 0.410955 0.070 Uiso 0.5 1 calc R U P B 2
H11D H 0.068533 0.565455 0.465581 0.070 Uiso 0.5 1 calc R U P B 2
C12 C 0.1802(13) 0.6283(5) 0.4848(7) 0.100(4) Uani 0.5 1 d . . P C 1
H12A H 0.119375 0.634681 0.515288 0.120 Uiso 0.5 1 calc R U P C 1
H12B H 0.167979 0.664717 0.455199 0.120 Uiso 0.5 1 calc R U P C 1
C12A C 0.2292(11) 0.6271(5) 0.4663(4) 0.064(2) Uani 0.5 1 d . . P C 2
H12C H 0.173174 0.665450 0.455126 0.076 Uiso 0.5 1 calc R U P C 2
H12D H 0.304631 0.629133 0.443262 0.076 Uiso 0.5 1 calc R U P C 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
S1 O1 1.4375(16) . ?
S1 O2 1.4487(17) . ?
S1 N1 1.509(2) . ?
S1 C1 1.846(3) . ?
S2 O4 1.4474(17) . ?
S2 O5 1.4425(17) . ?
S2 N2 1.512(2) . ?
S2 C6 1.841(3) . ?
F1 C1 1.318(4) . ?
F2 C1 1.327(4) . ?
F3 C1 1.330(3) . ?
F4 C6 1.322(3) . ?
F5 C6 1.328(4) . ?
F6 C6 1.323(3) . ?
O1 Li2 1.896(4) . ?
O2 Li2 1.937(4) 2_556 ?
O3 C4 1.426(4) . ?
O3 C5 1.416(5) . ?
O3 Li1 1.980(4) . ?
O4 Li1 1.937(4) . ?
O5 Li1 1.911(4) 7_565 ?
O6 C9 1.413(4) . ?
O6 C10 1.407(5) . ?
O6 Li2 1.972(4) . ?
N1 C2 1.481(3) . ?
N1 Li1 2.017(4) . ?
N2 C7 1.485(3) . ?
N2 Li2 2.028(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.517(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.493(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.517(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.475(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
S3 O7 1.433(2) 2_556 ?
S3 O7 1.433(2) . ?
S3 C11 1.774(3) 2_556 ?
S3 C11 1.774(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 C12 1.494(12) . ?
C11 C12A 1.509(10) . ?
C12 C12 1.54(3) 2_556 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12A C12A 1.512(18) 2_556 ?
C12A H12C 0.9800 . ?
C12A H12D 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
O1 S1 O2 116.91(10) . . ?
O1 S1 N1 110.88(10) . . ?
O1 S1 C1 100.81(13) . . ?
O2 S1 N1 116.60(11) . . ?
O2 S1 C1 100.81(12) . . ?
N1 S1 C1 108.64(13) . . ?
O4 S2 N2 110.85(10) . . ?
O4 S2 C6 101.24(11) . . ?
O5 S2 O4 116.40(10) . . ?
O5 S2 N2 117.59(11) . . ?
O5 S2 C6 100.05(12) . . ?
N2 S2 C6 108.34(13) . . ?
S1 O1 Li2 159.44(17) . . ?
S1 O2 Li2 143.93(17) . 2_556 ?
C4 O3 Li1 123.7(2) . . ?
C5 O3 C4 112.4(3) . . ?
C5 O3 Li1 121.3(2) . . ?
S2 O4 Li1 142.36(15) . . ?
S2 O5 Li1 152.70(18) . 7_565 ?
C9 O6 Li2 120.7(2) . . ?
C10 O6 C9 113.9(3) . . ?
C10 O6 Li2 125.1(2) . . ?
S1 N1 Li1 117.84(14) . . ?
C2 N1 S1 118.58(18) . . ?
C2 N1 Li1 123.4(2) . . ?
S2 N2 Li2 120.44(14) . . ?
C7 N2 S2 118.57(17) . . ?
C7 N2 Li2 116.6(2) . . ?
F1 C1 S1 111.5(2) . . ?
F1 C1 F2 107.8(2) . . ?
F1 C1 F3 107.3(2) . . ?
F2 C1 S1 111.65(18) . . ?
F2 C1 F3 108.0(3) . . ?
F3 C1 S1 110.5(2) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 109.7(2) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
O3 C4 C3 111.7(2) . . ?
O3 C4 H4A 109.3 . . ?
O3 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F4 C6 S2 111.5(2) . . ?
F4 C6 F5 107.7(2) . . ?
F4 C6 F6 106.7(2) . . ?
F5 C6 S2 111.63(19) . . ?
F6 C6 S2 111.4(2) . . ?
F6 C6 F5 107.7(2) . . ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
N2 C7 C8 110.1(2) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
O6 C9 C8 111.2(3) . . ?
O6 C9 H9A 109.4 . . ?
O6 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 Li1 N1 94.51(17) . . ?
O4 Li1 O3 102.81(19) . . ?
O4 Li1 N1 123.4(2) . . ?
O5 Li1 O3 112.74(19) 7_565 . ?
O5 Li1 O4 109.6(2) 7_565 . ?
O5 Li1 N1 112.2(2) 7_565 . ?
O1 Li2 O2 107.89(19) . 2_556 ?
O1 Li2 O6 103.7(2) . . ?
O1 Li2 N2 126.9(2) . . ?
O2 Li2 O6 109.53(19) 2_556 . ?
O2 Li2 N2 113.0(2) 2_556 . ?
O6 Li2 N2 93.28(17) . . ?
O7 S3 O7 117.6(3) 2_556 . ?
O7 S3 C11 109.91(14) 2_556 . ?
O7 S3 C11 110.00(16) 2_556 2_556 ?
O7 S3 C11 109.91(14) . 2_556 ?
O7 S3 C11 109.99(16) . . ?
C11 S3 C11 97.6(2) 2_556 . ?
S3 C11 H11A 110.7 . . ?
S3 C11 H11B 110.7 . . ?
S3 C11 H11C 111.1 . . ?
S3 C11 H11D 111.1 . . ?
H11A C11 H11B 108.8 . . ?
H11C C11 H11D 109.1 . . ?
C12 C11 S3 105.3(5) . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C12A C11 S3 103.1(4) . . ?
C12A C11 H11C 111.1 . . ?
C12A C11 H11D 111.1 . . ?
C11 C12 C12 107.7(7) . 2_556 ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
C12 C12 H12A 110.2 2_556 . ?
C12 C12 H12B 110.2 2_556 . ?
H12A C12 H12B 108.5 . . ?
C11 C12A C12A 105.5(5) . 2_556 ?
C11 C12A H12C 110.6 . . ?
C11 C12A H12D 110.6 . . ?
C12A C12A H12C 110.6 2_556 . ?
C12A C12A H12D 110.6 2_556 . ?
H12C C12A H12D 108.8 . . ?

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 O1 Li2 O2 40.6(6) . . . 2_556 ?
S1 O1 Li2 O6 156.7(4) . . . . ?
S1 O1 Li2 N2 -98.4(5) . . . . ?
S1 N1 C2 C3 -169.4(2) . . . . ?
S2 N2 C7 C8 -172.6(2) . . . . ?
O1 S1 O2 Li2 -18.1(3) . . . 2_556 ?
O1 S1 N1 C2 -168.0(2) . . . . ?
O1 S1 N1 Li1 7.5(2) . . . . ?
O1 S1 C1 F1 -178.9(2) . . . . ?
O1 S1 C1 F2 60.5(2) . . . . ?
O1 S1 C1 F3 -59.7(2) . . . . ?
O2 S1 O1 Li2 -51.3(5) . . . . ?
O2 S1 N1 C2 -30.9(3) . . . . ?
O2 S1 N1 Li1 144.64(16) . . . . ?
O2 S1 C1 F1 60.8(2) . . . . ?
O2 S1 C1 F2 -59.9(2) . . . . ?
O2 S1 C1 F3 179.9(2) . . . . ?
O4 S2 O5 Li1 -73.5(4) . . . 7_565 ?
O4 S2 N2 C7 170.55(19) . . . . ?
O4 S2 N2 Li2 14.9(2) . . . . ?
O4 S2 C6 F4 62.0(2) . . . . ?
O4 S2 C6 F5 -58.5(2) . . . . ?
O4 S2 C6 F6 -178.9(2) . . . . ?
O5 S2 O4 Li1 45.8(3) . . . . ?
O5 S2 N2 C7 33.2(2) . . . . ?
O5 S2 N2 Li2 -122.46(18) . . . . ?
O5 S2 C6 F4 -178.2(2) . . . . ?
O5 S2 C6 F5 61.2(2) . . . . ?
O5 S2 C6 F6 -59.2(2) . . . . ?
N1 S1 O1 Li2 85.6(5) . . . . ?
N1 S1 O2 Li2 -152.6(3) . . . 2_556 ?
N1 S1 C1 F1 -62.3(2) . . . . ?
N1 S1 C1 F2 177.1(2) . . . . ?
N1 S1 C1 F3 56.9(3) . . . . ?
N1 C2 C3 C4 -67.9(4) . . . . ?
N2 S2 O4 Li1 -92.1(3) . . . . ?
N2 S2 O5 Li1 61.5(4) . . . 7_565 ?
N2 S2 C6 F4 -54.6(2) . . . . ?
N2 S2 C6 F5 -175.11(19) . . . . ?
N2 S2 C6 F6 64.5(2) . . . . ?
N2 C7 C8 C9 74.9(3) . . . . ?
C1 S1 O1 Li2 -159.5(5) . . . . ?
C1 S1 O2 Li2 90.0(3) . . . 2_556 ?
C1 S1 N1 C2 82.1(2) . . . . ?
C1 S1 N1 Li1 -102.39(19) . . . . ?
C2 C3 C4 O3 72.9(3) . . . . ?
C5 O3 C4 C3 176.2(3) . . . . ?
C6 S2 O4 Li1 153.1(3) . . . . ?
C6 S2 O5 Li1 178.5(4) . . . 7_565 ?
C6 S2 N2 C7 -79.2(2) . . . . ?
C6 S2 N2 Li2 125.17(18) . . . . ?
C7 C8 C9 O6 -61.5(4) . . . . ?
C10 O6 C9 C8 178.8(3) . . . . ?
Li1 O3 C4 C3 -21.9(4) . . . . ?
Li1 N1 C2 C3 15.3(4) . . . . ?
Li2 O6 C9 C8 -7.2(4) . . . . ?
Li2 N2 C7 C8 -16.1(3) . . . . ?
S3 C11 C12 C12 33.3(14) . . . 2_556 ?
S3 C11 C12A C12A -40.5(9) . . . 2_556 ?
O7 S3 C11 C12 102.1(6) 2_556 . . . ?
O7 S3 C11 C12 -126.9(6) . . . . ?
O7 S3 C11 C12A -99.7(4) . . . . ?
O7 S3 C11 C12A 129.3(4) 2_556 . . . ?
C11 S3 C11 C12 -12.4(6) 2_556 . . . ?
C11 S3 C11 C12A 14.8(4) 2_556 . . . ?

_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 2.172
_oxdiff_exptl_absorpt_empirical_full_min 0.531
####################################################################### 
# 
# 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_LiCMs(CN)2
_database_code_depnum_ccdc_archive 'CCDC 2336053'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H9 Li N2 O3 S'
_chemical_formula_sum            'C7 H9 Li N2 O3 S'
_chemical_formula_weight         208.16
_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 0.0181 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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7137(3)
_cell_length_b                   7.9569(3)
_cell_length_c                   11.1702(4)
_cell_angle_alpha                98.120(3)
_cell_angle_beta                 97.915(4)
_cell_angle_gamma                113.035(4)
_cell_volume                     531.30(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      71.3660
_cell_measurement_theta_min      6.1940
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32755
_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    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4630
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.791
_diffrn_reflns_theta_min         6.187
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    107.00 135.00   0.50    0.50    --   45.70  19.00-180.00   56
  2  ω    -43.00 103.00   0.50    0.50    --   45.70  19.00-180.00  292
  3  ω     45.00  90.00   0.50    0.50    --   45.70  57.00-120.00   90
  4  ω      3.00  60.00   0.50    0.50    --   45.70  82.00  30.00  114
  5  ω      3.00  48.00   0.50    0.50    --   45.70 -57.00-150.00   90
  6  ω     52.00  90.00   0.50    0.50    --   45.70 -57.00-150.00   76
  7  ω     60.00 142.00   0.50    0.50    --   98.30 -82.00  30.00  164
  8  ω     24.00  53.00   0.50    0.50    --   98.30 -82.00  30.00   58
  9  ω     32.00 141.00   0.50    0.50    --   98.30 -61.00  30.00  218
 10  ω      9.00  48.00   0.50    0.50    --   98.30  15.00 150.00   78
 11  ω     65.00 113.00   0.50    0.50    --   98.30  15.00 150.00   96
 12  ω    122.00 186.00   0.50    0.50    --   98.30  15.00 150.00  128
 13  ω     13.00  48.00   0.50    0.50    --   98.30 -82.00-120.00   70
 14  ω    100.00 145.00   0.50    0.50    --   98.30 -82.00-120.00   90
 15  ω     81.00 106.00   0.50    0.50    --   98.30 -77.00  90.00   50
 16  ω     74.00 188.00   0.50    0.50    --   98.30  15.00  60.00  228
 17  ω     63.00 108.00   0.50    0.50    --   98.30 -82.00 -30.00   90
 18  ω     11.00  54.00   0.50    0.50    --   98.30 -82.00 -30.00   86
 19  ω     11.00 107.00   0.50    0.50    --   98.30 -61.00-180.00  192
 20  ω     96.00 121.00   0.50    0.50    --   98.30  61.00-120.00   50
 21  ω     33.00 134.00   0.50    0.50    --   98.30 -82.00-180.00  202
 22  ω     89.00 137.00   0.50    0.50    --   98.30 -82.00-150.00   96
 23  ω      9.00  39.00   0.50    0.50    --   98.30  15.00  60.00   60
;
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1890
_reflns_number_total             1993
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.107
_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)+(0.0831P)²+0.2210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C5(0.35) C6(0.35) H6A(0.35) H6B(0.35) H6C(0.35) C7(0.35) H7A(0.35)
 H7B(0.35) H7C(0.35) C5A(0.35) C6A(0.35) H6AA(0.35) H6AB(0.35) H6AC(0.35)
 C7A(0.35) H7AA(0.35) H7AB(0.35) H7AC(0.35) C5B(0.3) C6B(0.3) H6BA(0.3)
 H6BB(0.3) H6BC(0.3) C7B(0.3) H7BA(0.3) H7BB(0.3) H7BC(0.3)
4.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C6A(H6AA,H6AB,H6AC),
 C7A(H7AA,H7AB,H7AC), C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC)
;
_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
S1 S 0.42240(7) 0.69530(6) 0.85834(4) 0.0216(2) Uani 1 1 d . . . . .
O1 O 0.5049(2) 0.8674(2) 0.81293(15) 0.0298(4) Uani 1 1 d . . . . .
O2 O 0.4709(3) 0.5434(2) 0.80544(15) 0.0312(4) Uani 1 1 d . . . . .
O3 O 0.7303(4) 0.9382(3) 0.58465(17) 0.0501(5) Uani 1 1 d . . . . .
N1 N -0.0774(3) 0.2699(3) 0.8249(2) 0.0399(5) Uani 1 1 d . . . . .
N2 N -0.0273(3) 0.8530(3) 0.8245(2) 0.0404(5) Uani 1 1 d . . . . .
C1 C 0.5326(4) 0.7556(3) 1.0180(2) 0.0344(5) Uani 1 1 d . . . . .
H1A H 0.692202 0.798668 1.032392 0.052 Uiso 1 1 calc R U . . .
H1B H 0.469914 0.646985 1.053640 0.052 Uiso 1 1 calc R U . . .
H1C H 0.496671 0.854370 1.056252 0.052 Uiso 1 1 calc R U . . .
C2 C 0.1403(3) 0.6172(3) 0.8368(2) 0.0267(5) Uani 1 1 d . . . . .
C3 C 0.0171(4) 0.4274(3) 0.8305(2) 0.0290(5) Uani 1 1 d . . . . .
C4 C 0.0466(4) 0.7457(3) 0.8312(2) 0.0291(5) Uani 1 1 d . . . . .
C5 C 0.7513(13) 1.0033(12) 0.4907(7) 0.0422(17) Uani 0.35 1 d . . P A 1
C6 C 0.8486(16) 1.2068(13) 0.4880(9) 0.054(2) Uani 0.35 1 d . . P A 1
H6A H 0.911529 1.280398 0.571841 0.081 Uiso 0.35 1 calc R U P A 1
H6B H 0.733631 1.239308 0.449907 0.081 Uiso 0.35 1 calc R U P A 1
H6C H 0.963755 1.232558 0.440486 0.081 Uiso 0.35 1 calc R U P A 1
C7 C 0.636(8) 0.869(8) 0.370(5) 0.053(9) Uani 0.35 1 d . . P A 1
H7A H 0.744520 0.851103 0.327302 0.079 Uiso 0.35 1 calc R U P A 1
H7B H 0.550248 0.917484 0.320479 0.079 Uiso 0.35 1 calc R U P A 1
H7C H 0.537959 0.749908 0.385154 0.079 Uiso 0.35 1 calc R U P A 1
C5A C 0.6026(17) 0.8299(12) 0.4832(8) 0.0352(19) Uani 0.35 1 d . . P A 2
C6A C 0.3924(18) 0.6641(13) 0.4732(9) 0.065(3) Uani 0.35 1 d . . P A 2
H6AA H 0.399801 0.553858 0.428277 0.098 Uiso 0.35 1 calc R U P A 2
H6AB H 0.270052 0.682738 0.429349 0.098 Uiso 0.35 1 calc R U P A 2
H6AC H 0.369836 0.647480 0.555406 0.098 Uiso 0.35 1 calc R U P A 2
C7A C 0.677(7) 0.864(3) 0.367(3) 0.042(9) Uani 0.35 1 d . . P A 2
H7AA H 0.691234 0.986450 0.355953 0.063 Uiso 0.35 1 calc R U P A 2
H7AB H 0.569302 0.769219 0.297759 0.063 Uiso 0.35 1 calc R U P A 2
H7AC H 0.819201 0.857803 0.370491 0.063 Uiso 0.35 1 calc R U P A 2
C5B C 0.712(3) 0.8324(15) 0.4962(10) 0.047(3) Uani 0.3 1 d . . P A 3
C6B C 0.683(10) 0.880(8) 0.367(4) 0.046(13) Uani 0.3 1 d . . P A 3
H6BA H 0.530136 0.860073 0.339008 0.070 Uiso 0.3 1 calc R U P A 3
H6BB H 0.719525 0.800023 0.308588 0.070 Uiso 0.3 1 calc R U P A 3
H6BC H 0.779895 1.009775 0.372000 0.070 Uiso 0.3 1 calc R U P A 3
C7B C 0.765(4) 0.668(2) 0.5000(18) 0.106(5) Uani 0.3 1 d . U P A 3
H7BA H 0.921672 0.704783 0.501513 0.159 Uiso 0.3 1 calc R U P A 3
H7BB H 0.678513 0.570056 0.427207 0.159 Uiso 0.3 1 calc R U P A 3
H7BC H 0.730446 0.621284 0.573713 0.159 Uiso 0.3 1 calc R U P A 3
Li1 Li 0.7876(6) 0.9859(5) 0.7650(4) 0.0291(8) Uani 1 1 d . . . . .


_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
S1 O1 1.4557(15) . ?
S1 O2 1.4403(14) . ?
S1 C1 1.754(2) . ?
S1 C2 1.715(2) . ?
O1 Li1 1.949(4) . ?
O3 C5 1.235(8) . ?
O3 C5A 1.281(9) . ?
O3 C5B 1.162(11) . ?
O3 Li1 1.951(4) . ?
N1 C3 1.150(3) . ?
N1 Li1 2.044(4) 1_445 ?
N2 C4 1.149(3) . ?
N2 Li1 2.026(4) 1_455 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.395(3) . ?
C2 C4 1.398(3) . ?
C5 C6 1.497(12) . ?
C5 C7 1.49(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C5A C6A 1.484(14) . ?
C5A C7A 1.48(4) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A H6AC 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A H7AC 0.9700 . ?
C5B C6B 1.55(4) . ?
C5B C7B 1.49(2) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C6B H6BC 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B H7BC 0.9700 . ?

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 C1 106.70(11) . . ?
O1 S1 C2 107.25(9) . . ?
O2 S1 O1 118.22(9) . . ?
O2 S1 C1 107.96(10) . . ?
O2 S1 C2 108.30(10) . . ?
C2 S1 C1 108.04(12) . . ?
S1 O1 Li1 127.76(14) . . ?
C5 O3 Li1 147.7(4) . . ?
C5A O3 Li1 146.3(4) . . ?
C5B O3 Li1 144.0(7) . . ?
C3 N1 Li1 162.3(2) . 1_445 ?
C4 N2 Li1 162.7(2) . 1_455 ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 117.31(16) . . ?
C3 C2 C4 123.52(19) . . ?
C4 C2 S1 119.12(16) . . ?
N1 C3 C2 177.4(2) . . ?
N2 C4 C2 178.3(2) . . ?
O3 C5 C6 125.7(7) . . ?
O3 C5 C7 116(2) . . ?
C7 C5 C6 117(2) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C5A C6A 125.2(7) . . ?
O3 C5A C7A 117.8(13) . . ?
C7A C5A C6A 116.9(13) . . ?
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 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O3 C5B C6B 121(2) . . ?
O3 C5B C7B 122.9(12) . . ?
C7B C5B C6B 115(2) . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5B C7B H7BA 109.5 . . ?
C5B C7B H7BB 109.5 . . ?
C5B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O1 Li1 O3 107.6(2) . . ?
O1 Li1 N1 111.40(19) . 1_665 ?
O1 Li1 N2 105.89(18) . 1_655 ?
O3 Li1 N1 106.23(19) . 1_665 ?
O3 Li1 N2 108.83(19) . 1_655 ?
N2 Li1 N1 116.6(2) 1_655 1_665 ?

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
O1 S1 C2 C3 157.40(18) . . . . ?
O1 S1 C2 C4 -25.0(2) . . . . ?
O2 S1 O1 Li1 -37.6(2) . . . . ?
O2 S1 C2 C3 28.8(2) . . . . ?
O2 S1 C2 C4 -153.65(19) . . . . ?
C1 S1 O1 Li1 84.2(2) . . . . ?
C1 S1 C2 C3 -87.9(2) . . . . ?
C1 S1 C2 C4 89.6(2) . . . . ?
C2 S1 O1 Li1 -160.2(2) . . . . ?
Li1 O3 C5 C6 -5.5(12) . . . . ?
Li1 O3 C5 C7 -175(2) . . . . ?
Li1 O3 C5A C6A 4.3(15) . . . . ?
Li1 O3 C5A C7A -171.2(17) . . . . ?
Li1 O3 C5B C6B -175(3) . . . . ?
Li1 O3 C5B C7B -9(3) . . . . ?

_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
;
