# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ct3r-3
_database_code_depnum_ccdc_archive 'CCDC 1997969'
loop_
_audit_author_name
_audit_author_address
R
;NanJing Tech University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cl F3 N O2 S'
_chemical_formula_sum            'C26 H21 Cl F3 N O2 S'
_chemical_formula_weight         503.95
_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'
Cl Cl 0.3639 0.7018 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7555(2)
_cell_length_b                   19.8449(4)
_cell_length_c                   15.1282(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.239(2)
_cell_angle_gamma                90
_cell_volume                     2275.42(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.4730
_cell_measurement_theta_min      2.8900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.606
_diffrn_reflns_theta_min         3.728
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -33.00   1.00    1.00    --  -40.98  38.00-120.00   32
  2  ω    -94.00 -17.00   1.00    1.00    --  -40.98 125.00-180.00   77
  3  ω   -115.00 -16.00   1.00    1.00    --  -40.98 -38.00  60.00   99
  4  ω     44.00  96.00   1.00    1.00    --   40.98-125.00  30.00   52
  5  ω     31.00 140.00   1.00    1.00    --  106.95 -77.00 -90.00  109
  6  ω    107.00 133.00   1.00    1.00    --  106.95 -30.00 -90.00   26
  7  ω     74.00 149.00   1.00    1.00    --  106.95  77.00  60.00   75
  8  ω    114.00 160.00   1.00    1.00    --  106.95  94.00  16.00   46
  9  ω     94.00 175.00   1.00    1.00    --  106.95 125.00 -60.00   81
 10  ω     81.00 131.00   1.00    1.00    --  106.95  77.00 120.00   50
 11  ω     38.00  90.00   1.00    1.00    --  106.95 -30.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202981000
_diffrn_orient_matrix_UB_12      -0.0555835000
_diffrn_orient_matrix_UB_13      -0.0725868000
_diffrn_orient_matrix_UB_21      -0.0701444000
_diffrn_orient_matrix_UB_22      0.0457571000
_diffrn_orient_matrix_UB_23      -0.0583382000
_diffrn_orient_matrix_UB_31      0.0706562000
_diffrn_orient_matrix_UB_32      0.0292065000
_diffrn_orient_matrix_UB_33      -0.0467019000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4124
_reflns_number_total             4479
_reflns_odcompleteness_completeness 99.96
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.038
_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)+(0.0529P)²+0.8391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0995
_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:
 C11(H11), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C16(H16), C17(H17),
 C21(H21), C22(H22), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_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
Cl1 Cl -0.64857(7) 0.49490(2) -0.25986(3) 0.03732(13) Uani 1 1 d . . . . .
S1 S -1.29385(5) 0.81276(2) -0.30900(3) 0.02965(12) Uani 1 1 d . . . . .
F1 F -0.99247(14) 0.88550(6) -0.12208(7) 0.0343(2) Uani 1 1 d . . . . .
F2 F -0.73841(14) 0.83842(6) -0.10924(7) 0.0405(3) Uani 1 1 d . . . . .
F3 F -0.81268(14) 0.92115(5) -0.20166(7) 0.0349(2) Uani 1 1 d . . . . .
O1 O -1.41994(16) 0.85617(7) -0.36304(11) 0.0456(4) Uani 1 1 d . . . . .
O2 O -1.29958(18) 0.80106(7) -0.21614(9) 0.0403(3) Uani 1 1 d . . . . .
N1 N -1.09472(16) 0.84654(7) -0.30735(9) 0.0211(3) Uani 1 1 d . . . . .
C1 C -1.1198(2) 0.89391(8) -0.46881(11) 0.0282(4) Uani 1 1 d . . . . .
C2 C -1.2295(3) 0.94836(9) -0.46171(15) 0.0418(5) Uani 1 1 d . . . . .
H2 H -1.269021 0.955859 -0.407219 0.050 Uiso 1 1 calc R U . . .
C3 C -1.2809(3) 0.99171(10) -0.53492(19) 0.0608(8) Uani 1 1 d . . . . .
H3 H -1.358656 1.028006 -0.530736 0.073 Uiso 1 1 calc R U . . .
C4 C -1.2204(3) 0.98259(13) -0.61334(19) 0.0647(9) Uani 1 1 d . . . . .
H4 H -1.253814 1.013078 -0.662395 0.078 Uiso 1 1 calc R U . . .
C5 C -1.1114(3) 0.92919(13) -0.62021(14) 0.0525(7) Uani 1 1 d . . . . .
H5 H -1.069241 0.923348 -0.674254 0.063 Uiso 1 1 calc R U . . .
C6 C -1.0613(2) 0.88329(10) -0.54948(12) 0.0327(4) Uani 1 1 d . . . . .
C7 C -0.9441(2) 0.82391(10) -0.55566(11) 0.0337(4) Uani 1 1 d . . . . .
H7A H -0.888344 0.829710 -0.608296 0.040 Uiso 1 1 calc R U . . .
H7B H -1.016196 0.782330 -0.565214 0.040 Uiso 1 1 calc R U . . .
C8 C -0.8002(2) 0.81657(9) -0.46946(11) 0.0271(4) Uani 1 1 d . . . . .
H8A H -0.737049 0.773311 -0.470524 0.033 Uiso 1 1 calc R U . . .
H8B H -0.713625 0.853697 -0.465586 0.033 Uiso 1 1 calc R U . . .
C9 C -0.8855(2) 0.81865(8) -0.38953(10) 0.0205(3) Uani 1 1 d . . . . .
C10 C -1.0378(2) 0.85086(8) -0.39254(10) 0.0211(3) Uani 1 1 d . . . . .
C11 C -0.80643(19) 0.79256(8) -0.29638(10) 0.0192(3) Uani 1 1 d . . . . .
H11 H -0.694742 0.817854 -0.272533 0.023 Uiso 1 1 calc R U . . .
C12 C -0.76582(19) 0.71765(8) -0.28916(10) 0.0201(3) Uani 1 1 d . . . . .
C13 C -0.6444(2) 0.69299(8) -0.21450(10) 0.0216(3) Uani 1 1 d . . . . .
H13 H -0.585309 0.723553 -0.169869 0.026 Uiso 1 1 calc R U . . .
C14 C -0.6086(2) 0.62459(8) -0.20449(11) 0.0237(3) Uani 1 1 d . . . . .
H14 H -0.527547 0.608129 -0.152933 0.028 Uiso 1 1 calc R U . . .
C15 C -0.6930(2) 0.58075(8) -0.27078(11) 0.0256(3) Uani 1 1 d . . . . .
C16 C -0.8135(2) 0.60381(9) -0.34570(12) 0.0314(4) Uani 1 1 d . . . . .
H16 H -0.871047 0.573141 -0.390606 0.038 Uiso 1 1 calc R U . . .
C17 C -0.8491(2) 0.67220(9) -0.35428(11) 0.0278(3) Uani 1 1 d . . . . .
H17 H -0.931684 0.688277 -0.405506 0.033 Uiso 1 1 calc R U . . .
C18 C -0.9468(2) 0.81486(8) -0.24200(10) 0.0206(3) Uani 1 1 d . . . . .
H18 H -0.990978 0.774459 -0.214075 0.025 Uiso 1 1 calc R U . . .
C19 C -0.8737(2) 0.86567(8) -0.16906(10) 0.0252(3) Uani 1 1 d . . . . .
C20 C -1.3000(2) 0.73451(9) -0.36411(12) 0.0264(3) Uani 1 1 d . . . . .
C21 C -1.3214(2) 0.73251(9) -0.45803(12) 0.0280(4) Uani 1 1 d . . . . .
H21 H -1.338234 0.772933 -0.492429 0.034 Uiso 1 1 calc R U . . .
C22 C -1.3179(2) 0.67072(9) -0.50050(11) 0.0279(4) Uani 1 1 d . . . . .
H22 H -1.330761 0.669069 -0.564321 0.033 Uiso 1 1 calc R U . . .
C23 C -1.2957(2) 0.61093(9) -0.45075(12) 0.0285(4) Uani 1 1 d . . . . .
C24 C -1.2799(2) 0.61428(9) -0.35739(12) 0.0322(4) Uani 1 1 d . . . . .
H24 H -1.269227 0.573813 -0.323118 0.039 Uiso 1 1 calc R U . . .
C25 C -1.2796(2) 0.67576(9) -0.31364(12) 0.0308(4) Uani 1 1 d . . . . .
H25 H -1.265523 0.677503 -0.249754 0.037 Uiso 1 1 calc R U . . .
C26 C -1.2849(3) 0.54434(9) -0.49702(13) 0.0376(4) Uani 1 1 d . . . . .
H26A H -1.385426 0.539879 -0.548248 0.056 Uiso 1 1 calc R U . . .
H26B H -1.287374 0.507601 -0.454020 0.056 Uiso 1 1 calc R U . . .
H26C H -1.174758 0.542194 -0.518903 0.056 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
Cl1 C15 1.7390(17) . ?
S1 O1 1.4240(15) . ?
S1 O2 1.4339(14) . ?
S1 N1 1.6789(13) . ?
S1 C20 1.7583(17) . ?
F1 C19 1.3362(19) . ?
F2 C19 1.3453(19) . ?
F3 C19 1.3338(19) . ?
N1 C10 1.4507(19) . ?
N1 C18 1.4859(19) . ?
C1 C2 1.394(3) . ?
C1 C6 1.405(3) . ?
C1 C10 1.468(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C7 1.503(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.533(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.497(2) . ?
C9 C10 1.335(2) . ?
C9 C11 1.504(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.519(2) . ?
C11 C18 1.561(2) . ?
C12 C13 1.397(2) . ?
C12 C17 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(2) . ?
C15 C16 1.385(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(2) . ?
C17 H17 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.513(2) . ?
C20 C21 1.396(2) . ?
C20 C25 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(3) . ?
C23 C24 1.393(2) . ?
C23 C26 1.506(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 120.02(9) . . ?
O1 S1 N1 106.54(8) . . ?
O1 S1 C20 108.40(8) . . ?
O2 S1 N1 105.64(7) . . ?
O2 S1 C20 108.54(9) . . ?
N1 S1 C20 107.00(7) . . ?
C10 N1 S1 117.56(10) . . ?
C10 N1 C18 106.18(11) . . ?
C18 N1 S1 114.77(10) . . ?
C2 C1 C6 119.88(17) . . ?
C2 C1 C10 124.09(17) . . ?
C6 C1 C10 115.44(16) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 118.85(15) . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C7 122.5(2) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.25(15) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 C7 108.52(14) . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
C8 C9 C11 125.80(14) . . ?
C10 C9 C8 121.67(14) . . ?
C10 C9 C11 112.25(13) . . ?
N1 C10 C1 124.75(14) . . ?
C9 C10 N1 112.03(13) . . ?
C9 C10 C1 122.56(15) . . ?
C9 C11 H11 108.4 . . ?
C9 C11 C12 116.19(13) . . ?
C9 C11 C18 101.82(12) . . ?
C12 C11 H11 108.4 . . ?
C12 C11 C18 113.37(12) . . ?
C18 C11 H11 108.4 . . ?
C13 C12 C11 119.67(14) . . ?
C17 C12 C11 121.76(14) . . ?
C17 C12 C13 118.56(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.06(15) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.91(15) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 Cl1 119.57(13) . . ?
C14 C15 C16 121.27(15) . . ?
C16 C15 Cl1 119.16(13) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.12(16) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.07(15) . . ?
C16 C17 H17 119.5 . . ?
N1 C18 C11 107.19(11) . . ?
N1 C18 H18 109.6 . . ?
N1 C18 C19 108.67(12) . . ?
C11 C18 H18 109.6 . . ?
C19 C18 C11 112.21(12) . . ?
C19 C18 H18 109.6 . . ?
F1 C19 F2 106.73(13) . . ?
F1 C19 C18 112.98(13) . . ?
F2 C19 C18 109.93(13) . . ?
F3 C19 F1 106.99(13) . . ?
F3 C19 F2 107.04(14) . . ?
F3 C19 C18 112.82(13) . . ?
C21 C20 S1 119.55(14) . . ?
C25 C20 S1 119.60(13) . . ?
C25 C20 C21 120.83(15) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.13(16) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.93(16) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C26 120.53(16) . . ?
C24 C23 C22 118.70(16) . . ?
C24 C23 C26 120.76(16) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.09(17) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 119.28(16) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Cl1 C15 C16 C17 179.90(14) . . . . ?
S1 N1 C10 C1 66.80(18) . . . . ?
S1 N1 C10 C9 -122.38(13) . . . . ?
S1 N1 C18 C11 124.96(11) . . . . ?
S1 N1 C18 C19 -113.56(12) . . . . ?
S1 C20 C21 C22 177.00(12) . . . . ?
S1 C20 C25 C24 -178.29(13) . . . . ?
O1 S1 N1 C10 -63.73(13) . . . . ?
O1 S1 N1 C18 170.33(11) . . . . ?
O1 S1 C20 C21 38.96(15) . . . . ?
O1 S1 C20 C25 -142.51(14) . . . . ?
O2 S1 N1 C10 167.58(12) . . . . ?
O2 S1 N1 C18 41.64(12) . . . . ?
O2 S1 C20 C21 170.85(13) . . . . ?
O2 S1 C20 C25 -10.62(16) . . . . ?
N1 S1 C20 C21 -75.58(14) . . . . ?
N1 S1 C20 C25 102.95(14) . . . . ?
N1 C18 C19 F1 61.39(17) . . . . ?
N1 C18 C19 F2 -179.51(12) . . . . ?
N1 C18 C19 F3 -60.13(16) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C6 C7 C8 -43.9(2) . . . . ?
C2 C1 C6 C5 1.8(2) . . . . ?
C2 C1 C6 C7 -179.58(15) . . . . ?
C2 C1 C10 N1 17.7(2) . . . . ?
C2 C1 C10 C9 -152.14(17) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -2.2(3) . . . . ?
C4 C5 C6 C7 179.22(17) . . . . ?
C5 C6 C7 C8 134.73(17) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C1 C10 N1 -171.06(14) . . . . ?
C6 C1 C10 C9 19.0(2) . . . . ?
C6 C7 C8 C9 50.36(19) . . . . ?
C7 C8 C9 C10 -26.8(2) . . . . ?
C7 C8 C9 C11 159.89(15) . . . . ?
C8 C9 C10 N1 -179.63(13) . . . . ?
C8 C9 C10 C1 -8.6(2) . . . . ?
C8 C9 C11 C12 -61.5(2) . . . . ?
C8 C9 C11 C18 174.84(14) . . . . ?
C9 C11 C12 C13 159.54(13) . . . . ?
C9 C11 C12 C17 -21.8(2) . . . . ?
C9 C11 C18 N1 3.63(15) . . . . ?
C9 C11 C18 C19 -115.59(13) . . . . ?
C10 N1 C18 C11 -6.67(15) . . . . ?
C10 N1 C18 C19 114.81(13) . . . . ?
C10 C1 C2 C3 171.06(17) . . . . ?
C10 C1 C6 C5 -169.81(15) . . . . ?
C10 C1 C6 C7 8.8(2) . . . . ?
C10 C9 C11 C12 124.66(14) . . . . ?
C10 C9 C11 C18 0.98(16) . . . . ?
C11 C9 C10 N1 -5.48(18) . . . . ?
C11 C9 C10 C1 165.57(13) . . . . ?
C11 C12 C13 C14 177.92(13) . . . . ?
C11 C12 C17 C16 -178.53(15) . . . . ?
C11 C18 C19 F1 179.75(12) . . . . ?
C11 C18 C19 F2 -61.15(17) . . . . ?
C11 C18 C19 F3 58.23(17) . . . . ?
C12 C11 C18 N1 -121.93(13) . . . . ?
C12 C11 C18 C19 118.84(14) . . . . ?
C12 C13 C14 C15 1.2(2) . . . . ?
C13 C12 C17 C16 0.2(2) . . . . ?
C13 C14 C15 Cl1 179.48(12) . . . . ?
C13 C14 C15 C16 -1.0(2) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C17 C12 C13 C14 -0.8(2) . . . . ?
C18 N1 C10 C1 -163.15(14) . . . . ?
C18 N1 C10 C9 7.67(17) . . . . ?
C18 C11 C12 C13 -83.00(17) . . . . ?
C18 C11 C12 C17 95.71(17) . . . . ?
C20 S1 N1 C10 52.05(13) . . . . ?
C20 S1 N1 C18 -73.88(12) . . . . ?
C20 C21 C22 C23 0.9(2) . . . . ?
C21 C20 C25 C24 0.2(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C21 C22 C23 C26 -177.60(16) . . . . ?
C22 C23 C24 C25 -2.4(3) . . . . ?
C23 C24 C25 C20 1.7(3) . . . . ?
C25 C20 C21 C22 -1.5(2) . . . . ?
C26 C23 C24 C25 176.27(17) . . . . ?

_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 1.817
_oxdiff_exptl_absorpt_empirical_full_min 0.776
