# Electronic Supplementary Material (ESI) for Energy Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20211220_1
_database_code_depnum_ccdc_archive 'CCDC 2218540'
loop_
_audit_author_name
_audit_author_address
'Letao Jin'
;huazhong university of science and technology
China
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(trifluoromethanesulfonyl)(triethylammoniosulfonyl)imide
_chemical_formula_moiety         'C7 H15 F3 N2 O4 S2'
_chemical_formula_sum            'C7 H15 F3 N2 O4 S2'
_chemical_formula_weight         312.33
_chemical_melting_point          60
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.71570(10)
_cell_length_b                   9.79090(10)
_cell_length_c                   12.25870(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.9860(10)
_cell_angle_gamma                90
_cell_volume                     1273.67(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23180
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.7780
_cell_measurement_theta_min      3.6020
_shelx_estimated_absorpt_T_max   0.513
_shelx_estimated_absorpt_T_min   0.380
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28042
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.954
_diffrn_reflns_theta_min         5.141
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  15.00   0.50    0.50    --    0.00  28.00  13.00   50
  2  ω     34.00  59.00   0.50    0.50    --   94.60 -28.00-148.00   50
  3  ω    158.00 184.00   0.50    0.50    --   94.60  28.00  13.00   52
  4  ω     87.00 136.00   0.50    0.50    --   94.60  28.00  13.00   98
  5  ω    -24.00  29.00   0.50    0.50    --    0.00 -82.00-150.00  106
  6  ω    -69.00 -43.00   0.50    0.50    --    0.00 -28.00-148.00   52
  7  ω    -25.00  14.00   0.50    0.50    --    0.00 -28.00-148.00   78
  8  ω     24.00  60.00   0.50    0.50    --    0.00  28.00  13.00   72
  9  ω      9.00  60.00   0.50    0.50    --   36.00  71.00  35.32  102
 10  ω    -27.00  56.00   0.50    0.50    --   36.00 -50.00 146.45  166
 11  ω     82.00 129.00   0.50    0.50    --   40.00  72.00-109.01   94
 12  ω     14.00  50.00   0.50    0.50    --   40.00  72.00-109.01   72
 13  ω     31.00  59.00   0.50    0.50    --   52.00  74.00 134.60   56
 14  ω     25.00  62.00   0.50    0.50    --   52.00  72.00  76.72   74
 15  ω     97.00 131.00   0.50    0.50    --   52.00  72.00  76.72   68
 16  ω     32.00  78.00   0.50    0.50    --   56.00  75.00  90.49   92
 17  ω     34.00  66.00   0.50    0.50    --   60.00  73.00 -86.33   64
 18  ω     33.00  68.00   0.50    0.50    --   60.00  74.00-117.60   70
 19  ω     36.00 102.00   0.50    0.50    --   64.00  75.00 127.60  132
 20  ω     39.00  84.00   0.50    0.50    --   64.00  73.00 -58.29   90
 21  ω    109.00 152.00   0.50    0.50    --   64.00  75.00 127.60   86
 22  ω     37.00  71.00   0.50    0.50    --   64.00  75.00-170.81   68
 23  ω     41.00  74.00   0.50    0.50    --   68.00  74.00 -34.38   66
 24  ω     44.00  91.00   0.50    0.50    --   72.00  75.00  -2.41   94
 25  ω     44.00  79.00   0.50    0.50    --   72.00  75.00-106.36   70
 26  ω    140.00 165.00   0.50    0.50    --   76.00  74.00 144.67   50
 27  ω     48.00  81.00   0.50    0.50    --   76.00  74.00 144.67   66
 28  ω     49.00  82.00   0.50    0.50    --   76.00  75.00  45.18   66
 29  ω    140.00 165.00   0.50    0.50    --   76.00  75.00-164.40   50
 30  ω     51.00  77.00   0.50    0.50    --   76.00  75.00-164.40   52
 31  ω     53.00 109.00   0.50    0.50    --   80.00  73.00-176.24  112
 32  ω    132.00 170.00   0.50    0.50    --   84.00  71.00 -19.05   76
 33  ω     57.00 102.00   0.50    0.50    --   84.00  71.00 -19.05   90
 34  ω      5.00  45.00   0.50    0.50    --   94.60 -82.00  90.00   80
 35  ω    133.00 164.00   0.50    0.50    --   94.60  61.00-120.00   62
 36  ω     71.00 123.00   0.50    0.50    --   94.60  61.00-120.00  104
 37  ω     71.00 180.00   0.50    0.50    --   94.60  61.00  30.00  218
 38  ω     46.00 125.00   0.50    0.50    --   94.60 -82.00 -60.00  158
 39  ω     43.00 126.00   0.50    0.50    --   94.60 -82.00  30.00  166
 40  ω     75.00 120.00   0.50    0.50    --   94.60  61.00   0.00   90
 41  ω     67.00 183.00   0.50    0.50    --   94.60  71.00 -76.19  232
 42  ω    121.00 177.00   0.50    0.50    --   94.60  73.00  76.34  112
 43  ω     67.00 111.00   0.50    0.50    --   94.60  73.00  76.34   88
 44  ω     71.00 182.00   0.50    0.50    --   94.60  61.00 150.00  222
 45  ω     71.00 180.00   0.50    0.50    --   94.60  61.00  60.00  218
 46  ω     73.00 183.00   0.50    0.50    --   94.60  61.00 -90.00  220
 47  ω     15.00 125.00   0.50    0.50    --   94.60 -82.00-150.00  220
 48  ω     70.00 152.00   0.50    0.50    --   94.60  64.00-149.26  164
 49  ω      5.00 103.00   0.50    0.50    --   94.60 -61.00  30.00  196
 50  ω    133.00 182.00   0.50    0.50    --   94.60  61.00 120.00   98
 51  ω     70.00 121.00   0.50    0.50    --   94.60 -77.00 150.00  102
 52  ω     71.00 127.00   0.50    0.50    --   94.60  61.00 120.00  112
 53  ω     81.00 123.00   0.50    0.50    --   94.60 -82.00  90.00   84
 54  ω     24.00  49.00   0.50    0.50    --   94.60 -77.00 150.00   50
 55  ω     88.00 135.00   0.50    0.50    --   94.60  45.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0445611000
_diffrn_orient_matrix_UB_12      0.1489658000
_diffrn_orient_matrix_UB_13      0.0174986000
_diffrn_orient_matrix_UB_21      0.1242801000
_diffrn_orient_matrix_UB_22      -0.0362259000
_diffrn_orient_matrix_UB_23      -0.0429875000
_diffrn_orient_matrix_UB_31      -0.0603965000
_diffrn_orient_matrix_UB_32      0.0352996000
_diffrn_orient_matrix_UB_33      -0.1181364000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2564
_reflns_number_total             2572
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.067
_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)+(0.0324P)²+0.8842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0662
_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:
 C4(H4A,H4B), C2(H2A,H2B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C)
;
_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 0.40199(3) 0.41268(3) 0.72702(3) 0.01372(10) Uani 1 1 d . . . . .
S2 S 0.64057(3) 0.52642(3) 0.79298(3) 0.01358(11) Uani 1 1 d . . . . .
F1 F 0.59013(10) 0.66010(11) 0.96630(7) 0.0323(2) Uani 1 1 d . . . . .
F2 F 0.68435(9) 0.77809(10) 0.85390(9) 0.0333(2) Uani 1 1 d . . . . .
F3 F 0.48689(8) 0.73061(9) 0.81339(7) 0.0250(2) Uani 1 1 d . . . A -1
O4 O 0.37586(9) 0.51721(10) 0.64598(8) 0.0177(2) Uani 1 1 d . . . . .
O3 O 0.30408(9) 0.36868(11) 0.78650(8) 0.0189(2) Uani 1 1 d . . . . .
O2 O 0.65109(9) 0.56687(11) 0.68266(8) 0.0196(2) Uani 1 1 d . . . . .
O1 O 0.75072(9) 0.47912(11) 0.86163(9) 0.0205(2) Uani 1 1 d . . . . .
N2 N 0.43146(10) 0.25796(11) 0.64532(9) 0.0134(2) Uani 1 1 d . . . . .
N1 N 0.52845(11) 0.42587(12) 0.80814(9) 0.0158(2) Uani 1 1 d . . . . .
C4 C 0.50208(12) 0.30494(14) 0.55192(11) 0.0149(3) Uani 1 1 d . . . . .
H4A H 0.451880 0.377093 0.509588 0.018 Uiso 1 1 calc R U . . .
H4B H 0.583018 0.346346 0.584529 0.018 Uiso 1 1 calc R U . . .
C5 C 0.52932(13) 0.19326(15) 0.47275(12) 0.0186(3) Uani 1 1 d . . . . .
H5A H 0.574541 0.232166 0.415847 0.028 Uiso 1 1 calc R U . . .
H5B H 0.449797 0.153138 0.438084 0.028 Uiso 1 1 calc R U . . .
H5C H 0.581213 0.122340 0.513171 0.028 Uiso 1 1 calc R U . . .
C2 C 0.51311(12) 0.15489(14) 0.71651(11) 0.0165(3) Uani 1 1 d . . . . .
H2A H 0.529739 0.076771 0.669314 0.020 Uiso 1 1 calc R U . . .
H2B H 0.595195 0.198526 0.742558 0.020 Uiso 1 1 calc R U . . .
C3 C 0.45985(14) 0.09945(15) 0.81600(12) 0.0207(3) Uani 1 1 d . . . . .
H3A H 0.442676 0.175318 0.863897 0.031 Uiso 1 1 calc R U . . .
H3B H 0.521024 0.037208 0.856831 0.031 Uiso 1 1 calc R U . . .
H3C H 0.381425 0.049996 0.791557 0.031 Uiso 1 1 calc R U . . .
C6 C 0.30501(12) 0.19210(14) 0.60235(11) 0.0165(3) Uani 1 1 d . . . . .
H6A H 0.321240 0.104584 0.566399 0.020 Uiso 1 1 calc R U . . .
H6B H 0.260759 0.170699 0.665990 0.020 Uiso 1 1 calc R U . . .
C7 C 0.21836(13) 0.27775(15) 0.52133(12) 0.0192(3) Uani 1 1 d . . . . .
H7A H 0.195251 0.361249 0.557800 0.029 Uiso 1 1 calc R U . . .
H7B H 0.142085 0.225472 0.495092 0.029 Uiso 1 1 calc R U . . .
H7C H 0.261700 0.301911 0.458690 0.029 Uiso 1 1 calc R U . . .
C1 C 0.59714(13) 0.68253(15) 0.86109(12) 0.0199(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 O4 1.4267(10) . ?
S1 O3 1.4251(10) . ?
S1 N2 1.8668(12) . ?
S1 N1 1.5709(11) . ?
S2 O2 1.4286(10) . ?
S2 O1 1.4283(10) . ?
S2 N1 1.5840(12) . ?
S2 C1 1.8324(15) . ?
F1 C1 1.3206(18) . ?
F2 C1 1.3340(17) . ?
F3 C1 1.3294(17) . ?
N2 C4 1.5285(17) . ?
N2 C2 1.5276(17) . ?
N2 C6 1.5268(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5170(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5170(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5151(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
O4 S1 N2 103.89(5) . . ?
O4 S1 N1 116.78(6) . . ?
O3 S1 O4 119.07(6) . . ?
O3 S1 N2 102.75(6) . . ?
O3 S1 N1 109.43(6) . . ?
N1 S1 N2 102.18(6) . . ?
O2 S2 N1 116.37(6) . . ?
O2 S2 C1 104.99(7) . . ?
O1 S2 O2 118.70(6) . . ?
O1 S2 N1 107.91(6) . . ?
O1 S2 C1 104.09(7) . . ?
N1 S2 C1 102.72(6) . . ?
C4 N2 S1 107.21(8) . . ?
C2 N2 S1 110.84(8) . . ?
C2 N2 C4 108.84(10) . . ?
C6 N2 S1 108.64(8) . . ?
C6 N2 C4 112.13(10) . . ?
C6 N2 C2 109.18(10) . . ?
S1 N1 S2 125.34(8) . . ?
N2 C4 H4A 108.5 . . ?
N2 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 N2 114.94(11) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C2 H2A 108.2 . . ?
N2 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 N2 116.49(11) . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
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 . . ?
N2 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 N2 115.22(11) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F1 C1 S2 111.02(11) . . ?
F1 C1 F2 108.45(12) . . ?
F1 C1 F3 108.71(12) . . ?
F2 C1 S2 109.29(10) . . ?
F3 C1 S2 111.18(10) . . ?
F3 C1 F2 108.09(12) . . ?

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 N2 C4 C5 -177.28(9) . . . . ?
S1 N2 C2 C3 60.63(13) . . . . ?
S1 N2 C6 C7 64.61(13) . . . . ?
O4 S1 N2 C4 37.18(9) . . . . ?
O4 S1 N2 C2 155.84(8) . . . . ?
O4 S1 N2 C6 -84.20(9) . . . . ?
O4 S1 N1 S2 -13.06(12) . . . . ?
O3 S1 N2 C4 161.87(8) . . . . ?
O3 S1 N2 C2 -79.47(9) . . . . ?
O3 S1 N2 C6 40.49(9) . . . . ?
O3 S1 N1 S2 -152.10(8) . . . . ?
O2 S2 N1 S1 -25.63(12) . . . . ?
O2 S2 C1 F1 -177.04(10) . . . . ?
O2 S2 C1 F2 -57.45(11) . . . . ?
O2 S2 C1 F3 61.78(11) . . . . ?
O1 S2 N1 S1 -161.98(9) . . . . ?
O1 S2 C1 F1 -51.61(11) . . . . ?
O1 S2 C1 F2 67.98(11) . . . . ?
O1 S2 C1 F3 -172.79(10) . . . . ?
N2 S1 N1 S2 99.51(9) . . . . ?
N1 S1 N2 C4 -84.70(9) . . . . ?
N1 S1 N2 C2 33.96(10) . . . . ?
N1 S1 N2 C6 153.92(9) . . . . ?
N1 S2 C1 F1 60.82(11) . . . . ?
N1 S2 C1 F2 -179.58(10) . . . . ?
N1 S2 C1 F3 -60.35(11) . . . . ?
C4 N2 C2 C3 178.31(11) . . . . ?
C4 N2 C6 C7 -53.71(15) . . . . ?
C2 N2 C4 C5 62.77(14) . . . . ?
C2 N2 C6 C7 -174.40(11) . . . . ?
C6 N2 C4 C5 -58.12(14) . . . . ?
C6 N2 C2 C3 -59.01(15) . . . . ?
C1 S2 N1 S1 88.44(10) . . . . ?

_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 2.008
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# 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_20220104_py-1
_database_code_depnum_ccdc_archive 'CCDC 2218543'
loop_
_audit_author_name
_audit_author_address
'Letao Jin'
;huazhong university of science and technology
China
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(pyridiniosulfonyl)(trifluoromethanesulfonyl)imide
_chemical_formula_moiety         'C6 H5 F3 N2 O4 S2'
_chemical_formula_sum            'C6 H5 F3 N2 O4 S2'
_chemical_formula_weight         290.24
_chemical_absolute_configuration unk
_chemical_melting_point          391
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'
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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   6.92930(10)
_cell_length_b                   15.0444(2)
_cell_length_c                   10.37300(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.3650(10)
_cell_angle_gamma                90
_cell_volume                     1037.55(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8347
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.5270
_cell_measurement_theta_min      4.4720
_shelx_estimated_absorpt_T_max   0.508
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    5.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_preparation       'recrastalization from dichoromethane'
_exptl_crystal_recrystallization_method 'Colorless transparent solid'
_exptl_crystal_size_max          0.25
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9535
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.893
_diffrn_reflns_theta_min         5.882
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  17.00   0.50    0.50    --    0.00 -82.00 -60.00   96
  2  ω     45.00  74.00   0.50    0.50    --    0.00  57.00-120.00   58
  3  ω    -46.00   2.00   0.50    0.50    --    0.00 -77.00-180.00   96
  4  ω     -7.00  29.00   0.50    0.50    --    0.00 -82.00  30.00   72
  5  ω    -20.00   5.00   0.50    0.50    --    0.00  57.00-120.00   50
  6  ω      7.00  72.00   0.50    0.50    --   94.60 -61.00 -90.00  130
  7  ω      8.00  71.00   0.50    0.50    --   94.60 -15.00 -90.00  126
  8  ω      8.00 111.00   0.50    0.50    --   94.60 -30.00 -90.00  206
  9  ω     74.00 101.00   0.50    0.50    --   94.60 -82.00 -90.00   54
 10  ω     34.00  67.00   0.50    0.50    --   94.60 -82.00 -90.00   66
 11  ω     21.00 123.00   0.50    0.50    --   94.60 -77.00  60.00  204
 12  ω     78.00 105.00   0.50    0.50    --   94.60 -82.00 -30.00   54
 13  ω     78.00 118.00   0.50    0.50    --   94.60 -15.00 -90.00   80
 14  ω     23.00  75.00   0.50    0.50    --   94.60 -82.00 150.00  104
 15  ω     87.00 113.00   0.50    0.50    --   94.60 -82.00 150.00   52
 16  ω     46.00 101.00   0.50    0.50    --   94.60 -45.00 120.00  110
 17  ω     85.00 181.00   0.50    0.50    --   94.60  30.00-120.00  192
 18  ω     61.00 118.00   0.50    0.50    --   94.60 -82.00-150.00  114
 19  ω     68.00 114.00   0.50    0.50    --   94.60 -61.00 -60.00   92
 20  ω     11.00 109.00   0.50    0.50    --   94.60 -45.00  30.00  196
 21  ω     10.00  35.00   0.50    0.50    --   36.00  72.00 -22.59   50
 22  ω     80.00 108.00   0.50    0.50    --   36.00  72.00 -22.59   56
 23  ω      2.00  58.00   0.50    0.50    --   40.00 -45.00 -82.46  112
 24  ω     17.00  54.00   0.50    0.50    --   44.00  71.00 -89.23   74
 25  ω     28.00  54.00   0.50    0.50    --   48.00  73.00 155.68   52
 26  ω     32.00  70.00   0.50    0.50    --   56.00  75.00  82.17   76
 27  ω     29.00  57.00   0.50    0.50    --   56.00  73.00 -13.23   56
 28  ω     32.00  62.00   0.50    0.50    --   60.00  74.00  30.93   60
 29  ω     34.00  85.00   0.50    0.50    --   60.00  72.00 178.15  102
 30  ω     39.00  74.00   0.50    0.50    --   64.00  75.00-125.24   70
 31  ω     47.00  75.00   0.50    0.50    --   68.00  74.00  38.54   56
 32  ω    116.00 156.00   0.50    0.50    --   68.00  74.00 -74.50   80
 33  ω     41.00  80.00   0.50    0.50    --   68.00  74.00 -74.50   78
 34  ω     41.00  76.00   0.50    0.50    --   68.00  73.00  91.45   70
 35  ω    122.00 161.00   0.50    0.50    --   72.00  75.00-150.27   78
 36  ω     44.00  80.00   0.50    0.50    --   72.00  75.00-150.27   72
 37  ω    129.00 167.00   0.50    0.50    --   80.00  71.00  -8.83   76
 38  ω     54.00 119.00   0.50    0.50    --   80.00  71.00  -8.83  130
 39  ω     52.00  87.00   0.50    0.50    --   80.00  75.00 103.21   70
 40  ω     93.00 127.00   0.50    0.50    --   84.00  66.00 154.53   68
 41  ω     59.00  89.00   0.50    0.50    --   84.00  66.00 154.53   60
 42  ω     87.00 113.00   0.50    0.50    --   94.60  45.00 -60.00   52
 43  ω     78.00 139.00   0.50    0.50    --   94.60  45.00  90.00  122
 44  ω     72.00 118.00   0.50    0.50    --   94.60 -61.00-120.00   92
 45  ω      7.00  46.00   0.50    0.50    --   94.60 -61.00-120.00   78
 46  ω     72.00 136.00   0.50    0.50    --   94.60  61.00 -30.00  128
 47  ω     73.00 106.00   0.50    0.50    --   94.60  61.00 -90.00   66
 48  ω     74.00 133.00   0.50    0.50    --   94.60  61.00-180.00  118
 49  ω     71.00 118.00   0.50    0.50    --   94.60  61.00-120.00   94
 50  ω     78.00 114.00   0.50    0.50    --   94.60  45.00 120.00   72
 51  ω    152.00 182.00   0.50    0.50    --   94.60  45.00 -30.00   60
 52  ω     73.00 120.00   0.50    0.50    --   94.60  61.00  60.00   94
 53  ω     73.00 133.00   0.50    0.50    --   94.60  61.00  30.00  120
 54  ω     79.00 124.00   0.50    0.50    --   94.60  45.00 -30.00   90
 55  ω    119.00 145.00   0.50    0.50    --   94.60  45.00 120.00   52
 56  ω    119.00 145.00   0.50    0.50    --   94.60  45.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0523782000
_diffrn_orient_matrix_UB_12      -0.0980278000
_diffrn_orient_matrix_UB_13      0.0170620000
_diffrn_orient_matrix_UB_21      0.1320913000
_diffrn_orient_matrix_UB_22      0.0020994000
_diffrn_orient_matrix_UB_23      0.1468526000
_diffrn_orient_matrix_UB_31      -0.1829423000
_diffrn_orient_matrix_UB_32      0.0296110000
_diffrn_orient_matrix_UB_33      0.0458995000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                2034
_reflns_number_total             2037
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(10)
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.088
_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)+(0.0450P)²+1.5343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C4(H4), C3(H3)
;
_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 0.69330(12) 0.40822(6) 0.40951(8) 0.0203(2) Uani 1 1 d . . . . .
S2 S 0.64291(12) 0.32040(6) 0.63108(8) 0.0235(3) Uani 1 1 d . . . . .
O2 O 0.8562(4) 0.46028(18) 0.4871(3) 0.0260(6) Uani 1 1 d . . . . .
O1 O 0.6776(5) 0.3895(2) 0.2723(3) 0.0297(7) Uani 1 1 d . . . . .
O3 O 0.7724(6) 0.2523(2) 0.7021(3) 0.0461(9) Uani 1 1 d . . . . .
N1 N 0.4824(4) 0.4800(2) 0.3976(3) 0.0176(6) Uani 1 1 d . . . . .
O4 O 0.6454(5) 0.40560(18) 0.6937(3) 0.0273(6) Uani 1 1 d . . . . .
F3 F 0.3673(7) 0.1980(2) 0.5531(4) 0.0709(12) Uani 1 1 d . . . . .
F1 F 0.2510(5) 0.3334(3) 0.5346(4) 0.0689(11) Uani 1 1 d . . . . .
C6 C 0.5028(6) 0.5525(2) 0.4757(3) 0.0213(7) Uani 1 1 d . . . . .
H6 H 0.629198 0.565505 0.537789 0.026 Uiso 1 1 calc R U . . .
F2 F 0.3573(7) 0.2714(2) 0.7287(4) 0.0769(14) Uani 1 1 d . . . . .
C2 C 0.3029(6) 0.4583(3) 0.3081(4) 0.0242(8) Uani 1 1 d . . . . .
H2 H 0.291478 0.406471 0.254161 0.029 Uiso 1 1 calc R U . . .
N2 N 0.6445(5) 0.3226(2) 0.4779(3) 0.0229(7) Uani 1 1 d . . . . .
C5 C 0.3426(7) 0.6079(3) 0.4665(4) 0.0256(8) Uani 1 1 d . . . . .
H5 H 0.357255 0.659467 0.521326 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1582(6) 0.5876(3) 0.3757(4) 0.0278(9) Uani 1 1 d . . . . .
H4 H 0.045534 0.625338 0.367658 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1399(6) 0.5119(3) 0.2971(4) 0.0287(9) Uani 1 1 d . . . . .
H3 H 0.014049 0.497337 0.235569 0.034 Uiso 1 1 calc R U . . .
C1 C 0.3871(10) 0.2789(4) 0.6095(6) 0.0488(14) 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 O2 1.422(3) . ?
S1 O1 1.424(3) . ?
S1 N1 1.793(3) . ?
S1 N2 1.552(3) . ?
S2 O3 1.423(3) . ?
S2 O4 1.435(3) . ?
S2 N2 1.592(3) . ?
S2 C1 1.833(6) . ?
N1 C6 1.342(5) . ?
N1 C2 1.365(5) . ?
F3 C1 1.340(6) . ?
F1 C1 1.324(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.369(6) . ?
F2 C1 1.314(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(6) . ?
C3 H3 0.9500 . ?

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
O2 S1 O1 119.93(18) . . ?
O2 S1 N1 102.06(15) . . ?
O2 S1 N2 116.01(17) . . ?
O1 S1 N1 102.67(15) . . ?
O1 S1 N2 109.10(18) . . ?
N2 S1 N1 104.62(16) . . ?
O3 S2 O4 118.88(19) . . ?
O3 S2 N2 110.60(19) . . ?
O3 S2 C1 105.4(3) . . ?
O4 S2 N2 115.47(17) . . ?
O4 S2 C1 104.3(2) . . ?
N2 S2 C1 99.4(2) . . ?
C6 N1 S1 120.2(2) . . ?
C6 N1 C2 121.7(3) . . ?
C2 N1 S1 118.1(3) . . ?
N1 C6 H6 119.8 . . ?
N1 C6 C5 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
N1 C2 H2 120.4 . . ?
N1 C2 C3 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
S1 N2 S2 122.5(2) . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
F3 C1 S2 109.8(4) . . ?
F1 C1 S2 111.4(3) . . ?
F1 C1 F3 109.7(5) . . ?
F2 C1 S2 108.5(4) . . ?
F2 C1 F3 108.0(4) . . ?
F2 C1 F1 109.3(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
S1 N1 C6 C5 179.6(3) . . . . ?
S1 N1 C2 C3 -180.0(3) . . . . ?
O2 S1 N1 C6 -12.4(3) . . . . ?
O2 S1 N1 C2 167.9(3) . . . . ?
O2 S1 N2 S2 42.3(3) . . . . ?
O1 S1 N1 C6 -137.2(3) . . . . ?
O1 S1 N1 C2 43.1(3) . . . . ?
O1 S1 N2 S2 -178.6(2) . . . . ?
O3 S2 N2 S1 -125.4(3) . . . . ?
O3 S2 C1 F3 -53.1(5) . . . . ?
O3 S2 C1 F1 -174.9(3) . . . . ?
O3 S2 C1 F2 64.7(4) . . . . ?
N1 S1 N2 S2 -69.3(3) . . . . ?
N1 C6 C5 C4 0.4(6) . . . . ?
N1 C2 C3 C4 0.3(6) . . . . ?
O4 S2 N2 S1 13.2(3) . . . . ?
O4 S2 C1 F3 -179.0(4) . . . . ?
O4 S2 C1 F1 59.2(4) . . . . ?
O4 S2 C1 F2 -61.2(4) . . . . ?
C6 N1 C2 C3 0.3(5) . . . . ?
C6 C5 C4 C3 0.2(6) . . . . ?
C2 N1 C6 C5 -0.7(5) . . . . ?
N2 S1 N1 C6 108.9(3) . . . . ?
N2 S1 N1 C2 -70.8(3) . . . . ?
N2 S2 C1 F3 61.5(4) . . . . ?
N2 S2 C1 F1 -60.3(4) . . . . ?
N2 S2 C1 F2 179.3(4) . . . . ?
C5 C4 C3 C2 -0.6(6) . . . . ?
C1 S2 N2 S1 124.1(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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.195
_oxdiff_exptl_absorpt_empirical_full_min 0.649
