# 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_g210629a
_database_code_depnum_ccdc_archive 'CCDC 2156474'
loop_
_audit_author_name
_audit_author_address
'liang yuqing'
;soochow university
China
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 F N O2 S'
_chemical_formula_sum            'C24 H24 F N O2 S'
_chemical_formula_weight         409.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Br'
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/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                   20.5246(7)
_cell_length_b                   10.7303(3)
_cell_length_c                   9.5805(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.499(3)
_cell_angle_gamma                90
_cell_volume                     2081.03(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    290.45(10)
_cell_measurement_theta_max      77.1990
_cell_measurement_theta_min      4.3320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.535
_diffrn_reflns_theta_min         4.368
_diffrn_ambient_temperature      290.45(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00  -13.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9843  -57.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00    0.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9843   37.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9843  -77.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9843  -99.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   85.00  154.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega  101.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   56.00   95.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   68.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega   86.00  111.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -38.0000  179.2536 34

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 16 omega   62.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
 17 omega   86.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega  100.00  133.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 19 omega  110.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 20 omega  152.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega  117.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   48.0000   -3.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   64.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega   71.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega  136.00  169.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 25 omega   72.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega  111.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega  122.00  173.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 28 omega  152.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega  138.00  164.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   50.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   73.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega  153.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   50.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  -30.0000 34
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0515904000
_diffrn_orient_matrix_UB_12      0.0185490000
_diffrn_orient_matrix_UB_13      -0.1346747000
_diffrn_orient_matrix_UB_21      0.0411654000
_diffrn_orient_matrix_UB_22      -0.0831084000
_diffrn_orient_matrix_UB_23      -0.0834970000
_diffrn_orient_matrix_UB_31      -0.0378704000
_diffrn_orient_matrix_UB_32      -0.1155979000
_diffrn_orient_matrix_UB_33      0.0384810000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3635
_reflns_number_total             4408
_reflns_odcompleteness_completeness 96.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0020(5)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.031
_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)+(0.1273P)²+0.1929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1907
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
;
_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
C1 C 0.62753(11) 0.2066(2) 0.3682(3) 0.0441(5) Uani 1 1 d . . . . .
H1A H 0.588802 0.173906 0.307445 0.053 Uiso 1 1 calc R U . . .
H1B H 0.622331 0.195259 0.466174 0.053 Uiso 1 1 calc R U . . .
C2 C 0.69047(11) 0.1426(2) 0.3380(2) 0.0398(5) Uani 1 1 d . . . . .
H2A H 0.683628 0.106985 0.243593 0.048 Uiso 1 1 calc R U . . .
H2B H 0.704053 0.076941 0.406197 0.048 Uiso 1 1 calc R U . . .
C3 C 0.74258(9) 0.24743(18) 0.3512(2) 0.0323(4) Uani 1 1 d . . . . .
H3 H 0.754275 0.263634 0.257778 0.039 Uiso 1 1 calc R U . . .
C4 C 0.70660(9) 0.36284(19) 0.3983(2) 0.0334(4) Uani 1 1 d . . . . .
H4 H 0.710978 0.362650 0.501719 0.040 Uiso 1 1 calc R U . . .
C5 C 0.73260(9) 0.48498(18) 0.3514(2) 0.0318(4) Uani 1 1 d . . . . .
C6 C 0.71588(10) 0.5236(2) 0.2114(2) 0.0371(4) Uani 1 1 d . . . . .
H6 H 0.687242 0.475621 0.147701 0.045 Uiso 1 1 calc R U . . .
C7 C 0.74149(11) 0.6329(2) 0.1661(2) 0.0415(5) Uani 1 1 d . . . . .
H7 H 0.730829 0.656817 0.071800 0.050 Uiso 1 1 calc R U . . .
C8 C 0.78306(11) 0.7068(2) 0.2609(3) 0.0425(5) Uani 1 1 d . . . . .
H8 H 0.799523 0.781174 0.230967 0.051 Uiso 1 1 calc R U . . .
C9 C 0.79978(12) 0.6691(2) 0.4002(3) 0.0441(5) Uani 1 1 d . . . . .
H9 H 0.827785 0.718209 0.463996 0.053 Uiso 1 1 calc R U . . .
C10 C 0.77502(11) 0.5583(2) 0.4457(2) 0.0402(5) Uani 1 1 d . . . . .
H10 H 0.786849 0.533254 0.539423 0.048 Uiso 1 1 calc R U . . .
C11 C 0.59193(11) 0.4214(2) 0.3953(3) 0.0450(5) Uani 1 1 d . . . . .
H11A H 0.602815 0.507315 0.377771 0.054 Uiso 1 1 calc R U . . .
H11B H 0.597102 0.409565 0.496930 0.054 Uiso 1 1 calc R U . . .
C12 C 0.52102(11) 0.3966(2) 0.3302(3) 0.0424(5) Uani 1 1 d . . . . .
C13 C 0.47687(13) 0.3475(3) 0.4101(3) 0.0578(7) Uani 1 1 d . . . . .
H13 H 0.490880 0.330027 0.505424 0.069 Uiso 1 1 calc R U . . .
C14 C 0.41187(14) 0.3242(3) 0.3494(4) 0.0650(8) Uani 1 1 d . . . . .
H14 H 0.382811 0.291097 0.404534 0.078 Uiso 1 1 calc R U . . .
C15 C 0.39000(12) 0.3491(3) 0.2099(4) 0.0570(6) Uani 1 1 d . . . . .
H15 H 0.346525 0.332040 0.169599 0.068 Uiso 1 1 calc R U . . .
C16 C 0.43310(15) 0.3997(3) 0.1295(3) 0.0628(7) Uani 1 1 d . . . . .
H16 H 0.418699 0.417467 0.034439 0.075 Uiso 1 1 calc R U . . .
C17 C 0.49808(13) 0.4242(3) 0.1902(3) 0.0585(7) Uani 1 1 d . . . . .
H17 H 0.526572 0.459923 0.135517 0.070 Uiso 1 1 calc R U . . .
C18 C 0.80554(10) 0.2224(2) 0.4562(2) 0.0386(4) Uani 1 1 d . . . . .
H18A H 0.793733 0.192168 0.544096 0.046 Uiso 1 1 calc R U . . .
H18B H 0.829447 0.300046 0.476276 0.046 Uiso 1 1 calc R U . . .
C19 C 0.92289(10) 0.09826(19) 0.5393(2) 0.0354(4) Uani 1 1 d . . . . .
C20 C 0.91304(12) 0.0241(2) 0.6526(3) 0.0490(5) Uani 1 1 d . . . . .
H20 H 0.874270 -0.021518 0.648751 0.059 Uiso 1 1 calc R U . . .
C21 C 0.96136(15) 0.0189(3) 0.7710(3) 0.0593(7) Uani 1 1 d . . . . .
H21 H 0.955787 -0.029540 0.848682 0.071 Uiso 1 1 calc R U . . .
C22 C 1.01825(13) 0.0875(3) 0.7708(3) 0.0549(6) Uani 1 1 d . . . . .
C23 C 1.02899(12) 0.1593(3) 0.6599(3) 0.0569(7) Uani 1 1 d . . . . .
H23 H 1.068360 0.202896 0.663235 0.068 Uiso 1 1 calc R U . . .
C24 C 0.97994(11) 0.1660(2) 0.5417(3) 0.0462(5) Uani 1 1 d . . . . .
H24 H 0.985577 0.215657 0.464999 0.055 Uiso 1 1 calc R U . . .
F1 F 1.06532(10) 0.0826(2) 0.8879(2) 0.0845(7) Uani 1 1 d . . . . .
N1 N 0.63767(8) 0.33860(17) 0.33735(19) 0.0361(4) Uani 1 1 d . . . . .
O1 O 0.88406(10) 0.1654(2) 0.2759(2) 0.0595(5) Uani 1 1 d . . . . .
O2 O 0.82451(9) -0.00598(17) 0.3721(2) 0.0558(5) Uani 1 1 d . . . . .
S1 S 0.85833(2) 0.11137(5) 0.39270(5) 0.0375(2) 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 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.532(3) . ?
C1 N1 1.469(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.543(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.547(3) . ?
C3 C18 1.524(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.511(3) . ?
C4 N1 1.462(3) . ?
C5 C6 1.392(3) . ?
C5 C10 1.391(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(3) . ?
C11 N1 1.467(3) . ?
C12 C13 1.383(3) . ?
C12 C17 1.378(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 S1 1.783(2) . ?
C19 C20 1.387(3) . ?
C19 C24 1.375(3) . ?
C19 S1 1.771(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(5) . ?
C22 C23 1.359(5) . ?
C22 F1 1.355(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9300 . ?
O1 S1 1.4360(19) . ?
O2 S1 1.4358(19) . ?

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
H1A C1 H1B 109.0 . . ?
C2 C1 H1A 110.9 . . ?
C2 C1 H1B 110.9 . . ?
N1 C1 H1A 110.9 . . ?
N1 C1 H1B 110.9 . . ?
N1 C1 C2 104.05(17) . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
C1 C2 C3 104.59(17) . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 H2A 110.8 . . ?
C3 C2 H2B 110.8 . . ?
C2 C3 H3 109.0 . . ?
C2 C3 C4 104.49(15) . . ?
C4 C3 H3 109.0 . . ?
C18 C3 C2 115.24(17) . . ?
C18 C3 H3 109.0 . . ?
C18 C3 C4 110.02(16) . . ?
C3 C4 H4 108.9 . . ?
C5 C4 C3 113.49(15) . . ?
C5 C4 H4 108.9 . . ?
N1 C4 C3 102.61(16) . . ?
N1 C4 H4 108.9 . . ?
N1 C4 C5 113.67(16) . . ?
C6 C5 C4 120.14(18) . . ?
C10 C5 C4 120.76(19) . . ?
C10 C5 C6 119.07(19) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.1(2) . . ?
C9 C10 H10 119.9 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N1 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
N1 C11 C12 111.75(19) . . ?
C13 C12 C11 120.9(2) . . ?
C17 C12 C11 121.0(2) . . ?
C17 C12 C13 118.1(2) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 121.1(3) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C3 C18 H18A 109.0 . . ?
C3 C18 H18B 109.0 . . ?
C3 C18 S1 112.92(14) . . ?
H18A C18 H18B 107.8 . . ?
S1 C18 H18A 109.0 . . ?
S1 C18 H18B 109.0 . . ?
C20 C19 S1 118.66(17) . . ?
C24 C19 C20 121.6(2) . . ?
C24 C19 S1 119.65(18) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.1(3) . . ?
C22 C21 H21 121.0 . . ?
C23 C22 C21 123.3(2) . . ?
F1 C22 C21 117.8(3) . . ?
F1 C22 C23 118.9(3) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
C19 C24 C23 119.1(2) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C4 N1 C1 104.54(17) . . ?
C4 N1 C11 112.26(17) . . ?
C11 N1 C1 112.78(18) . . ?
C19 S1 C18 101.53(9) . . ?
O1 S1 C18 108.55(11) . . ?
O1 S1 C19 109.09(11) . . ?
O2 S1 C18 109.01(11) . . ?
O2 S1 C19 108.73(11) . . ?
O2 S1 O1 118.58(14) . . ?

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 3.7(2) . . . . ?
C1 C2 C3 C18 124.54(19) . . . . ?
C2 C1 N1 C4 -42.2(2) . . . . ?
C2 C1 N1 C11 -164.39(18) . . . . ?
C2 C3 C4 C5 -151.75(17) . . . . ?
C2 C3 C4 N1 -28.67(19) . . . . ?
C2 C3 C18 S1 74.0(2) . . . . ?
C3 C4 C5 C6 76.2(2) . . . . ?
C3 C4 C5 C10 -101.8(2) . . . . ?
C3 C4 N1 C1 44.12(19) . . . . ?
C3 C4 N1 C11 166.70(17) . . . . ?
C3 C18 S1 C19 -177.22(15) . . . . ?
C3 C18 S1 O1 67.92(19) . . . . ?
C3 C18 S1 O2 -62.58(19) . . . . ?
C4 C3 C18 S1 -168.21(14) . . . . ?
C4 C5 C6 C7 -177.46(18) . . . . ?
C4 C5 C10 C9 178.51(19) . . . . ?
C5 C4 N1 C1 167.08(17) . . . . ?
C5 C4 N1 C11 -70.3(2) . . . . ?
C5 C6 C7 C8 -1.5(3) . . . . ?
C6 C5 C10 C9 0.5(3) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C5 -0.6(3) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C11 C12 C13 C14 -179.6(3) . . . . ?
C11 C12 C17 C16 179.0(3) . . . . ?
C12 C11 N1 C1 -63.0(3) . . . . ?
C12 C11 N1 C4 179.26(19) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C12 C17 C16 -2.2(4) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C12 1.2(5) . . . . ?
C17 C12 C13 C14 1.6(5) . . . . ?
C18 C3 C4 C5 84.0(2) . . . . ?
C18 C3 C4 N1 -152.92(16) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
C20 C19 S1 C18 79.6(2) . . . . ?
C20 C19 S1 O1 -165.90(19) . . . . ?
C20 C19 S1 O2 -35.2(2) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C20 C21 C22 F1 179.5(2) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
C24 C19 C20 C21 0.5(4) . . . . ?
C24 C19 S1 C18 -97.16(19) . . . . ?
C24 C19 S1 O1 17.3(2) . . . . ?
C24 C19 S1 O2 148.00(19) . . . . ?
F1 C22 C23 C24 -178.6(2) . . . . ?
N1 C1 C2 C3 22.6(2) . . . . ?
N1 C4 C5 C6 -40.5(2) . . . . ?
N1 C4 C5 C10 141.45(19) . . . . ?
N1 C11 C12 C13 112.7(3) . . . . ?
N1 C11 C12 C17 -68.5(3) . . . . ?
S1 C19 C20 C21 -176.2(2) . . . . ?
S1 C19 C24 C23 177.13(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
