# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_202110279
_database_code_depnum_ccdc_archive 'CCDC 2153893'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 F3 N O2 S2'
_chemical_formula_sum            'C17 H14 F3 N O2 S2'
_chemical_formula_weight         385.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3N1O4S1F3
_chemical_oxdiff_usercomment     r
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      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                   9.4571(9)
_cell_length_b                   9.5073(8)
_cell_length_c                   10.3091(9)
_cell_angle_alpha                82.722(7)
_cell_angle_beta                 74.531(8)
_cell_angle_gamma                73.505(8)
_cell_volume                     855.27(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0330
_cell_measurement_theta_min      4.4460
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    3.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (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    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6069
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.067
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         4.457
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -11.00   1.00    1.00    --  -33.50 -37.00   0.00   93
  2  ω   -104.00 -11.00   1.00    1.00    --  -33.50 -37.00 -90.00   93
  3  ω   -102.00 -15.00   1.00    1.00    --  -33.50 -57.00 -90.00   87
  4  ω    -34.00  59.00   1.00    1.00    --   36.47 -37.00  60.00   93
  5  ω    -32.00  55.00   1.00    1.00    --   36.47 -57.00 150.00   87
  6  ω     -4.00  77.00   1.00    1.00    --   36.47 -99.00-180.00   81
  7  ω     -1.00 109.00   1.00    1.00    --   36.47  19.00 -90.00  110
  8  ω     57.00 107.00   1.00    1.00    --   36.47 178.00-120.00   50
  9  ω     21.00  77.00   1.00    1.00    --   36.47 -99.00 -60.00   56
 10  ω     18.00  62.00   1.00    1.00    --   36.47  57.00 -60.00   44
 11  ω     65.00 103.00   1.00    1.00    --   36.47  77.00  60.00   38
 12  ω      8.00  53.00   1.00    1.00    --   36.47  77.00  60.00   45
 13  ω     40.00 128.00   1.00    1.25    --  108.00 -45.00  60.00   88
 14  ω     56.00 110.00   1.00    1.25    --  108.00 -94.00  60.00   54
 15  ω     41.00 124.00   1.00    1.25    --  108.00 -45.00-150.00   83
 16  ω    120.00 146.00   1.00    1.25    --  108.00 111.00 150.00   26
 17  ω     61.00 136.00   1.00    1.25    --  108.00 -77.00 120.00   75
 18  ω     80.00 112.00   1.00    1.25    --  108.00-111.00-120.00   32
 19  ω     89.00 172.00   1.00    1.25    --  108.00  61.00-150.00   83
 20  ω     75.00 122.00   1.00    1.25    --  108.00 -45.00 120.00   47
 21  ω     93.00 135.00   1.00    1.25    --  108.00 178.00  30.00   42
 22  ω     40.00  71.00   1.00    1.25    --  108.00 -61.00  60.00   31
 23  ω     44.00 119.00   1.00    1.25    --  108.00 -45.00 -60.00   75
 24  ω     44.00 110.00   1.00    1.25    --  108.00 -94.00 -30.00   66
 25  ω     37.00 175.00   1.00    1.25    --  108.00   0.00-180.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0419263000
_diffrn_orient_matrix_UB_12      0.0949573000
_diffrn_orient_matrix_UB_13      0.0869372000
_diffrn_orient_matrix_UB_21      -0.1475810000
_diffrn_orient_matrix_UB_22      -0.0006368000
_diffrn_orient_matrix_UB_23      0.1087535000
_diffrn_orient_matrix_UB_31      0.0844428000
_diffrn_orient_matrix_UB_32      -0.1401030000
_diffrn_orient_matrix_UB_33      0.0687710000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2292
_reflns_number_total             3063
_reflns_odcompleteness_completeness 99.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.066
_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)+(0.0672P)²+0.0905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1418
_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 Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C15(H15)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.5511(3) 0.1508(4) 0.0956(3) 0.0551(8) Uani 1 1 d . . . . .
H1 H 0.6042 0.0756 0.1451 0.066 Uiso 1 1 calc R . . . .
C2 C 0.6290(4) 0.2145(4) -0.0198(3) 0.0639(9) Uani 1 1 d . . . . .
H2 H 0.7344 0.1823 -0.0468 0.077 Uiso 1 1 calc R . . . .
C3 C 0.5518(4) 0.3245(4) -0.0942(3) 0.0642(9) Uani 1 1 d . . . . .
H3 H 0.6052 0.3675 -0.1706 0.077 Uiso 1 1 calc R . . . .
C4 C 0.3949(4) 0.3722(4) -0.0565(3) 0.0563(8) Uani 1 1 d . . . . .
H4 H 0.3421 0.4454 -0.1079 0.068 Uiso 1 1 calc R . . . .
C5 C 0.3176(3) 0.3090(3) 0.0590(3) 0.0450(6) Uani 1 1 d . . . . .
C6 C 0.3940(3) 0.1994(3) 0.1373(3) 0.0433(6) Uani 1 1 d . . . . .
C7 C 0.3090(3) 0.1419(3) 0.2677(3) 0.0440(6) Uani 1 1 d . . . . .
C8 C 0.1968(3) 0.0569(3) 0.2728(3) 0.0441(6) Uani 1 1 d . . . . .
C9 C 0.0859(3) 0.0951(3) 0.1974(3) 0.0455(6) Uani 1 1 d . . . . .
C10 C -0.0136(3) 0.0088(3) 0.2103(3) 0.0533(7) Uani 1 1 d . . . . .
H10 H -0.0864 0.0349 0.1601 0.064 Uiso 1 1 calc R . . . .
C11 C -0.0064(4) -0.1147(4) 0.2959(3) 0.0560(8) Uani 1 1 d . . . . .
H11 H -0.0732 -0.1720 0.3022 0.067 Uiso 1 1 calc R . . . .
C12 C 0.0997(4) -0.1545(3) 0.3731(3) 0.0521(7) Uani 1 1 d . . . . .
C13 C 0.1987(3) -0.0676(3) 0.3597(3) 0.0493(7) Uani 1 1 d . . . . .
H13 H 0.2700 -0.0938 0.4116 0.059 Uiso 1 1 calc R . . . .
C14 C 0.1115(4) -0.2900(4) 0.4674(4) 0.0680(10) Uani 1 1 d . . . . .
H14A H 0.1856 -0.3713 0.4214 0.102 Uiso 1 1 calc GR . . . .
H14B H 0.0145 -0.3120 0.4962 0.102 Uiso 1 1 calc GR . . . .
H14C H 0.1418 -0.2728 0.5445 0.102 Uiso 1 1 calc GR . . . .
C15 C 0.3370(3) 0.1617(3) 0.3837(3) 0.0499(7) Uani 1 1 d . . . . .
H15 H 0.2836 0.1240 0.4633 0.060 Uiso 1 1 calc R . . . .
C16 C 0.3957(4) 0.2975(4) 0.5662(3) 0.0567(8) Uani 1 1 d . . . . .
C17 C 0.0864(4) 0.4740(3) 0.1955(3) 0.0607(8) Uani 1 1 d . . . . .
H17A H -0.0222 0.4998 0.2098 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.1233 0.5586 0.1598 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.1133 0.4397 0.2796 0.091 Uiso 1 1 calc GR . . . .
F1 F 0.2533(3) 0.3765(2) 0.5941(2) 0.0917(7) Uani 1 1 d . . . . .
F2 F 0.3981(3) 0.1802(2) 0.6495(2) 0.0830(7) Uani 1 1 d . . . . .
F3 F 0.4805(3) 0.3719(3) 0.5969(2) 0.0927(8) Uani 1 1 d . . . . .
N1 N 0.1546(3) 0.3578(2) 0.0999(2) 0.0479(6) Uani 1 1 d . . . . .
O1 O 0.1323(3) 0.1894(3) -0.0514(2) 0.0764(7) Uani 1 1 d . . . . .
O2 O -0.0948(3) 0.3216(3) 0.1110(3) 0.0889(9) Uani 1 1 d . . . . .
S1 S 0.06200(9) 0.24697(9) 0.07918(9) 0.0565(2) Uani 1 1 d . . . . .
S2 S 0.46946(10) 0.25524(11) 0.39335(8) 0.0669(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
C1 H1 0.9300 . ?
C1 C2 1.389(4) . ?
C1 C6 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C5 C6 1.389(4) . ?
C5 N1 1.438(3) . ?
C6 C7 1.497(4) . ?
C7 C8 1.492(4) . ?
C7 C15 1.337(4) . ?
C8 C9 1.409(4) . ?
C8 C13 1.390(4) . ?
C9 C10 1.385(4) . ?
C9 S1 1.771(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C12 C13 1.386(4) . ?
C12 C14 1.508(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 S2 1.759(3) . ?
C16 F1 1.317(4) . ?
C16 F2 1.318(4) . ?
C16 F3 1.326(3) . ?
C16 S2 1.784(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N1 1.462(4) . ?
N1 S1 1.613(2) . ?
O1 S1 1.434(3) . ?
O2 S1 1.418(2) . ?

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
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.1(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 N1 119.6(3) . . ?
C6 C5 N1 118.9(2) . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 121.0(3) . . ?
C5 C6 C7 120.4(2) . . ?
C8 C7 C6 121.9(2) . . ?
C15 C7 C6 119.8(3) . . ?
C15 C7 C8 118.2(3) . . ?
C9 C8 C7 124.7(3) . . ?
C13 C8 C7 118.3(3) . . ?
C13 C8 C9 116.9(3) . . ?
C8 C9 S1 125.4(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 S1 114.5(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C14 121.8(3) . . ?
C13 C12 C14 120.1(3) . . ?
C8 C13 H13 118.3 . . ?
C12 C13 C8 123.3(3) . . ?
C12 C13 H13 118.3 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 118.3 . . ?
C7 C15 S2 123.4(2) . . ?
S2 C15 H15 118.3 . . ?
F1 C16 F2 105.2(3) . . ?
F1 C16 F3 108.5(3) . . ?
F1 C16 S2 113.7(2) . . ?
F2 C16 F3 107.6(3) . . ?
F2 C16 S2 113.4(2) . . ?
F3 C16 S2 108.2(2) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
C5 N1 C17 118.2(2) . . ?
C5 N1 S1 116.57(18) . . ?
C17 N1 S1 121.9(2) . . ?
N1 S1 C9 109.06(13) . . ?
O1 S1 C9 106.25(14) . . ?
O1 S1 N1 107.36(14) . . ?
O2 S1 C9 106.65(15) . . ?
O2 S1 N1 107.60(15) . . ?
O2 S1 O1 119.61(18) . . ?
C15 S2 C16 97.53(15) . . ?

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
C1 C2 C3 C4 -1.0(5) . . . . ?
C1 C6 C7 C8 -116.8(3) . . . . ?
C1 C6 C7 C15 60.7(4) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
C2 C1 C6 C7 -174.5(3) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C3 C4 C5 N1 179.7(3) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C7 174.8(3) . . . . ?
C4 C5 N1 C17 -93.1(3) . . . . ?
C4 C5 N1 S1 107.2(3) . . . . ?
C5 C6 C7 C8 66.8(4) . . . . ?
C5 C6 C7 C15 -115.6(3) . . . . ?
C5 N1 S1 C9 71.1(2) . . . . ?
C5 N1 S1 O1 -43.6(2) . . . . ?
C5 N1 S1 O2 -173.5(2) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C6 C5 N1 C17 86.6(3) . . . . ?
C6 C5 N1 S1 -73.1(3) . . . . ?
C6 C7 C8 C9 -44.5(4) . . . . ?
C6 C7 C8 C13 136.9(3) . . . . ?
C6 C7 C15 S2 0.7(4) . . . . ?
C7 C8 C9 C10 -179.6(3) . . . . ?
C7 C8 C9 S1 2.0(4) . . . . ?
C7 C8 C13 C12 179.8(3) . . . . ?
C7 C15 S2 C16 159.5(3) . . . . ?
C8 C7 C15 S2 178.3(2) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C8 C9 S1 N1 -15.0(3) . . . . ?
C8 C9 S1 O1 100.4(3) . . . . ?
C8 C9 S1 O2 -131.0(3) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C9 S1 N1 166.5(2) . . . . ?
C10 C9 S1 O1 -78.1(2) . . . . ?
C10 C9 S1 O2 50.6(3) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C10 C11 C12 C14 -179.5(3) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C13 C8 C9 C10 -0.9(4) . . . . ?
C13 C8 C9 S1 -179.3(2) . . . . ?
C14 C12 C13 C8 178.6(3) . . . . ?
C15 C7 C8 C9 138.0(3) . . . . ?
C15 C7 C8 C13 -40.7(4) . . . . ?
C17 N1 S1 C9 -87.7(3) . . . . ?
C17 N1 S1 O1 157.5(2) . . . . ?
C17 N1 S1 O2 27.6(3) . . . . ?
F1 C16 S2 C15 -59.0(3) . . . . ?
F2 C16 S2 C15 61.1(3) . . . . ?
F3 C16 S2 C15 -179.6(2) . . . . ?
N1 C5 C6 C1 178.7(2) . . . . ?
N1 C5 C6 C7 -4.9(4) . . . . ?
S1 C9 C10 C11 178.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.127
_oxdiff_exptl_absorpt_empirical_full_min 0.904
