# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_whzl-1
_database_code_depnum_ccdc_archive 'CCDC 2261873'
loop_
_audit_author_name
_audit_author_address
'zhonglin zang'
;Southwest University
China
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_audit_creation_date             2023-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H20 F3 N O2 S'
_chemical_formula_sum            'C23 H20 F3 N O2 S'
_chemical_formula_weight         431.46
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C1 H1 N1 O1 F1 S1'
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                   13.6163(17)
_cell_length_b                   9.1345(7)
_cell_length_c                   17.600(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.01(2)
_cell_angle_gamma                90
_cell_volume                     2081.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5762
_cell_measurement_temperature    291.5(4)
_cell_measurement_theta_max      70.8030
_cell_measurement_theta_min      4.8390
_shelx_estimated_absorpt_T_max   0.565
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18425
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         85.197
_diffrn_reflns_theta_min         3.613
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.5(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    2.26    --  -35.97  57.00 -30.00   84
  2  ω   -103.00 -19.00   1.00    2.26    --  -35.97 -57.00   0.00   84
  3  ω     28.00  90.00   1.00    2.26    --   35.97-126.00  30.00   62
  4  ω      6.00  75.00   1.00    2.26    --   35.97 -99.00-120.00   69
  5  ω     19.00 103.00   1.00    2.26    --   35.97  57.00-180.00   84
  6  ω    103.00 176.00   1.00    9.03    --  107.97  77.00 -30.00   73
  7  ω    104.00 178.00   1.00    9.03    --  107.97 112.00-120.00   74
  8  ω     39.00 106.00   1.00    9.03    --  107.97 -95.00   0.00   67
  9  ω     61.00 146.00   1.00    9.03    --  107.97 178.00-120.00   85
 10  ω     38.00 129.00   1.00    9.03    --  107.97 -30.00 -30.00   91
 11  ω     41.00 126.00   1.00    9.03    --  107.97 -61.00-180.00   85
 12  ω    104.00 178.00   1.00    9.03    --  107.97 112.00  30.00   74
 13  ω     39.00 106.00   1.00    9.03    --  107.97 -95.00-180.00   67
 14  ω     91.00 176.00   1.00    9.03    --  107.97  45.00 -60.00   85
 15  ω    -53.00  31.00   1.00    2.26    --  -35.97  57.00  60.00   84
 16  ω    -53.00  31.00   1.00    2.26    --  -35.97  57.00 150.00   84
 17  ω   -105.00 -17.00   1.00    2.26    --  -35.97 -38.00-120.00   88
 18  ω     19.00 103.00   1.00    2.26    --   35.97  57.00  90.00   84
 19  ω     87.00 178.00   1.00    9.03    --  107.97  30.00  60.00   91
 20  ω     70.00 178.00   1.00    9.03    --  107.97  15.00-120.00  108
 21  ω     87.00 178.00   1.00    9.03    --  107.97  30.00 150.00   91
 22  ω     87.00 178.00   1.00    9.03    --  107.97  30.00   0.00   91
 23  ω     41.00 126.00   1.00    9.03    --  107.97 -61.00 -60.00   85
 24  ω     87.00 178.00   1.00    9.03    --  107.97  30.00 -90.00   91
 25  ω     90.00 175.00   1.00    9.03    --  107.97  61.00  90.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0741776000
_diffrn_orient_matrix_UB_12      -0.0479157000
_diffrn_orient_matrix_UB_13      0.0815496000
_diffrn_orient_matrix_UB_21      -0.0896557000
_diffrn_orient_matrix_UB_22      -0.0800534000
_diffrn_orient_matrix_UB_23      0.0187689000
_diffrn_orient_matrix_UB_31      0.0254199000
_diffrn_orient_matrix_UB_32      -0.1404100000
_diffrn_orient_matrix_UB_33      -0.0382186000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3086
_reflns_number_total             4052
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         1.280
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0017(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.635
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.1724
_refine_ls_restrained_S_all      1.635
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4238
_refine_ls_wR_factor_ref         0.4494
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_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
S1 S 0.28237(16) 0.48212(17) -0.03892(12) 0.0742(7) Uani 1 1 d . . . . .
F1 F 0.4901(5) 0.4171(6) 0.2278(4) 0.1119(19) Uani 1 1 d . . . . .
F2 F 0.5864(4) 0.2483(8) 0.2089(4) 0.120(2) Uani 1 1 d . . . . .
F3 F 0.4654(5) 0.1971(7) 0.2558(3) 0.1116(19) Uani 1 1 d . . . . .
O1 O 0.2431(7) 0.4947(7) -0.1235(4) 0.107(2) Uani 1 1 d . . . . .
O2 O 0.3242(5) 0.6073(5) 0.0074(4) 0.0937(18) Uani 1 1 d . . . . .
N1 N 0.3778(5) 0.3585(6) -0.0189(3) 0.0671(13) Uani 1 1 d . . . . .
C1 C 0.3339(5) -0.0426(7) -0.0379(4) 0.0660(15) Uani 1 1 d . . . . .
H1 H 0.3405 -0.1249 -0.0056 0.079 Uiso 1 1 calc R . . . .
C2 C 0.2946(6) -0.0597(8) -0.1199(5) 0.0730(17) Uani 1 1 d . . . . .
H2 H 0.2730 -0.1511 -0.1421 0.088 Uiso 1 1 calc R . . . .
C3 C 0.2881(6) 0.0599(9) -0.1679(4) 0.080(2) Uani 1 1 d . . . . .
H3 H 0.2639 0.0494 -0.2231 0.096 Uiso 1 1 calc R . . . .
C4 C 0.3174(7) 0.1966(9) -0.1346(4) 0.079(2) Uani 1 1 d . . . . .
H4 H 0.3141 0.2770 -0.1677 0.095 Uiso 1 1 calc R . . . .
C5 C 0.3517(5) 0.2147(6) -0.0524(4) 0.0591(13) Uani 1 1 d . . . . .
C6 C 0.3640(5) 0.0932(6) -0.0018(4) 0.0578(13) Uani 1 1 d . . . . .
C7 C 0.4124(5) 0.1020(6) 0.0898(4) 0.0615(14) Uani 1 1 d . . . . .
H7 H 0.4835 0.0661 0.1024 0.074 Uiso 1 1 calc R . . . .
C8 C 0.4186(5) 0.2609(7) 0.1187(4) 0.0637(14) Uani 1 1 d . . . . .
H8 H 0.3491 0.2905 0.1179 0.076 Uiso 1 1 calc R . . . .
C9 C 0.4510(6) 0.3604(7) 0.0613(4) 0.0716(17) Uani 1 1 d . . . . .
H9A H 0.4577 0.4599 0.0816 0.086 Uiso 1 1 calc R . . . .
H9B H 0.5182 0.3297 0.0588 0.086 Uiso 1 1 calc R . . . .
C10 C 0.4881(6) 0.2785(9) 0.2021(5) 0.0779(19) Uani 1 1 d . . . . .
C11 C 0.3568(5) 0.0003(6) 0.1301(4) 0.0604(13) Uani 1 1 d . . . . .
C12 C 0.4052(7) -0.1275(8) 0.1663(5) 0.081(2) Uani 1 1 d . . . . .
H12 H 0.4724 -0.1475 0.1669 0.097 Uiso 1 1 calc R . . . .
C13 C 0.3538(10) -0.2263(9) 0.2016(5) 0.098(3) Uani 1 1 d . . . . .
H13 H 0.3867 -0.3119 0.2246 0.117 Uiso 1 1 calc R . . . .
C14 C 0.2569(9) -0.1982(10) 0.2024(5) 0.098(3) Uani 1 1 d . . . . .
H14 H 0.2230 -0.2639 0.2260 0.118 Uiso 1 1 calc R . . . .
C15 C 0.2082(6) -0.0702(10) 0.1677(5) 0.083(2) Uani 1 1 d . . . . .
H15 H 0.1418 -0.0495 0.1688 0.100 Uiso 1 1 calc R . . . .
C16 C 0.2579(5) 0.0261(8) 0.1319(4) 0.0694(16) Uani 1 1 d . . . . .
H16 H 0.2238 0.1106 0.1082 0.083 Uiso 1 1 calc R . . . .
C17 C 0.1819(5) 0.4079(7) -0.0064(4) 0.0666(15) Uani 1 1 d . . . . .
C18 C 0.1691(7) 0.4590(8) 0.0653(5) 0.0759(18) Uani 1 1 d . . . . .
H18 H 0.2133 0.5300 0.0952 0.091 Uiso 1 1 calc R . . . .
C19 C 0.0924(7) 0.4049(9) 0.0908(5) 0.086(2) Uani 1 1 d . . . . .
H19 H 0.0821 0.4420 0.1369 0.103 Uiso 1 1 calc R . . . .
C20 C 0.0289(6) 0.2943(9) 0.0485(7) 0.089(3) Uani 1 1 d . . . . .
C21 C 0.0438(7) 0.2456(10) -0.0215(7) 0.097(2) Uani 1 1 d . . . . .
H21 H 0.0016 0.1717 -0.0504 0.116 Uiso 1 1 calc R . . . .
C22 C 0.1185(7) 0.3025(9) -0.0492(5) 0.085(2) Uani 1 1 d . . . . .
H22 H 0.1260 0.2694 -0.0970 0.102 Uiso 1 1 calc R . . . .
C23 C -0.0564(9) 0.2242(14) 0.0773(9) 0.137(5) Uani 1 1 d . . . . .
H23A H -0.0330 0.1313 0.1017 0.206 Uiso 1 1 calc GR . . . .
H23B H -0.1174 0.2101 0.0325 0.206 Uiso 1 1 calc GR . . . .
H23C H -0.0721 0.2874 0.1156 0.206 Uiso 1 1 calc GR . . . .


_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 1.423(7) . ?
S1 O2 1.418(6) . ?
S1 N1 1.674(6) . ?
S1 C17 1.773(7) . ?
F1 C10 1.341(9) . ?
F2 C10 1.335(9) . ?
F3 C10 1.312(10) . ?
N1 C5 1.439(8) . ?
N1 C9 1.455(9) . ?
C1 C2 1.384(10) . ?
C1 C6 1.396(8) . ?
C2 C3 1.366(11) . ?
C3 C4 1.384(11) . ?
C4 C5 1.386(9) . ?
C5 C6 1.400(8) . ?
C6 C7 1.544(8) . ?
C7 C8 1.532(8) . ?
C7 C11 1.507(8) . ?
C8 C9 1.524(9) . ?
C8 C10 1.489(10) . ?
C11 C12 1.394(9) . ?
C11 C16 1.377(10) . ?
C12 C13 1.399(12) . ?
C13 C14 1.349(15) . ?
C14 C15 1.388(13) . ?
C15 C16 1.376(10) . ?
C17 C18 1.406(10) . ?
C17 C22 1.355(11) . ?
C18 C19 1.351(12) . ?
C19 C20 1.387(13) . ?
C20 C21 1.382(15) . ?
C20 C23 1.543(12) . ?
C21 C22 1.359(13) . ?

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 106.9(3) . . ?
O1 S1 C17 106.9(4) . . ?
O2 S1 O1 119.4(4) . . ?
O2 S1 N1 106.0(4) . . ?
O2 S1 C17 109.6(3) . . ?
N1 S1 C17 107.5(3) . . ?
C5 N1 S1 116.9(5) . . ?
C5 N1 C9 114.6(5) . . ?
C9 N1 S1 116.8(5) . . ?
C2 C1 C6 122.6(6) . . ?
C3 C2 C1 119.0(6) . . ?
C2 C3 C4 120.3(7) . . ?
C3 C4 C5 120.6(7) . . ?
C4 C5 N1 119.8(6) . . ?
C4 C5 C6 120.3(6) . . ?
C6 C5 N1 119.9(5) . . ?
C1 C6 C5 117.0(6) . . ?
C1 C6 C7 119.5(5) . . ?
C5 C6 C7 123.5(5) . . ?
C8 C7 C6 111.0(5) . . ?
C11 C7 C6 110.2(5) . . ?
C11 C7 C8 114.3(5) . . ?
C9 C8 C7 110.0(5) . . ?
C10 C8 C7 112.5(6) . . ?
C10 C8 C9 111.3(6) . . ?
N1 C9 C8 112.6(5) . . ?
F1 C10 C8 112.0(7) . . ?
F2 C10 F1 104.5(7) . . ?
F2 C10 C8 112.3(7) . . ?
F3 C10 F1 106.1(7) . . ?
F3 C10 F2 105.8(8) . . ?
F3 C10 C8 115.3(6) . . ?
C12 C11 C7 119.7(6) . . ?
C16 C11 C7 122.8(6) . . ?
C16 C11 C12 117.4(6) . . ?
C11 C12 C13 120.8(8) . . ?
C14 C13 C12 120.5(8) . . ?
C13 C14 C15 119.4(8) . . ?
C16 C15 C14 120.3(8) . . ?
C15 C16 C11 121.5(7) . . ?
C18 C17 S1 119.0(6) . . ?
C22 C17 S1 121.0(6) . . ?
C22 C17 C18 120.0(8) . . ?
C19 C18 C17 119.9(8) . . ?
C18 C19 C20 120.4(8) . . ?
C19 C20 C23 122.3(10) . . ?
C21 C20 C19 118.3(8) . . ?
C21 C20 C23 119.5(11) . . ?
C22 C21 C20 121.9(9) . . ?
C17 C22 C21 119.4(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 N1 C5 C4 62.8(7) . . . . ?
S1 N1 C5 C6 -119.0(6) . . . . ?
S1 N1 C9 C8 90.3(6) . . . . ?
S1 C17 C18 C19 179.4(5) . . . . ?
S1 C17 C22 C21 178.5(6) . . . . ?
O1 S1 N1 C5 -58.0(6) . . . . ?
O1 S1 N1 C9 160.8(5) . . . . ?
O1 S1 C17 C18 -142.1(6) . . . . ?
O1 S1 C17 C22 38.4(7) . . . . ?
O2 S1 N1 C5 173.6(5) . . . . ?
O2 S1 N1 C9 32.4(5) . . . . ?
O2 S1 C17 C18 -11.3(7) . . . . ?
O2 S1 C17 C22 169.2(6) . . . . ?
N1 S1 C17 C18 103.4(6) . . . . ?
N1 S1 C17 C22 -76.1(6) . . . . ?
N1 C5 C6 C1 177.8(6) . . . . ?
N1 C5 C6 C7 -4.7(9) . . . . ?
C1 C2 C3 C4 -2.0(11) . . . . ?
C1 C6 C7 C8 -168.0(6) . . . . ?
C1 C6 C7 C11 -40.3(7) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
C2 C1 C6 C7 -176.8(6) . . . . ?
C2 C3 C4 C5 -1.3(12) . . . . ?
C3 C4 C5 N1 -177.4(7) . . . . ?
C3 C4 C5 C6 4.4(11) . . . . ?
C4 C5 C6 C1 -4.1(9) . . . . ?
C4 C5 C6 C7 173.4(6) . . . . ?
C5 N1 C9 C8 -51.9(7) . . . . ?
C5 C6 C7 C8 14.5(8) . . . . ?
C5 C6 C7 C11 142.2(6) . . . . ?
C6 C1 C2 C3 2.3(10) . . . . ?
C6 C7 C8 C9 -40.4(7) . . . . ?
C6 C7 C8 C10 -165.2(6) . . . . ?
C6 C7 C11 C12 107.9(7) . . . . ?
C6 C7 C11 C16 -70.8(8) . . . . ?
C7 C8 C9 N1 61.3(7) . . . . ?
C7 C8 C10 F1 -177.7(6) . . . . ?
C7 C8 C10 F2 65.0(9) . . . . ?
C7 C8 C10 F3 -56.3(9) . . . . ?
C7 C11 C12 C13 -177.7(7) . . . . ?
C7 C11 C16 C15 178.6(6) . . . . ?
C8 C7 C11 C12 -126.3(7) . . . . ?
C8 C7 C11 C16 55.1(9) . . . . ?
C9 N1 C5 C4 -155.1(6) . . . . ?
C9 N1 C5 C6 23.0(8) . . . . ?
C9 C8 C10 F1 58.2(8) . . . . ?
C9 C8 C10 F2 -59.1(9) . . . . ?
C9 C8 C10 F3 179.6(6) . . . . ?
C10 C8 C9 N1 -173.2(6) . . . . ?
C11 C7 C8 C9 -165.9(6) . . . . ?
C11 C7 C8 C10 69.4(8) . . . . ?
C11 C12 C13 C14 -1.1(14) . . . . ?
C12 C11 C16 C15 0.0(11) . . . . ?
C12 C13 C14 C15 0.1(14) . . . . ?
C13 C14 C15 C16 0.9(13) . . . . ?
C14 C15 C16 C11 -0.9(12) . . . . ?
C16 C11 C12 C13 1.0(11) . . . . ?
C17 S1 N1 C5 56.5(5) . . . . ?
C17 S1 N1 C9 -84.8(5) . . . . ?
C17 C18 C19 C20 2.9(11) . . . . ?
C18 C17 C22 C21 -1.0(12) . . . . ?
C18 C19 C20 C21 -2.4(12) . . . . ?
C18 C19 C20 C23 177.1(8) . . . . ?
C19 C20 C21 C22 0.2(13) . . . . ?
C20 C21 C22 C17 1.5(13) . . . . ?
C22 C17 C18 C19 -1.2(11) . . . . ?
C23 C20 C21 C22 -179.3(8) . . . . ?

_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 3.322
_oxdiff_exptl_absorpt_empirical_full_min 0.473
