# 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_w2_auto
_database_code_depnum_ccdc_archive 'CCDC 2210343'
loop_
_audit_author_name
_audit_author_address
'YONG GAO'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-09-30 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2022-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C21 H12 F N S'
_chemical_formula_sum            'C21 H12 F N S'
_chemical_formula_weight         329.38
_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'
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'
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                   11.38450(10)
_cell_length_b                   16.89920(10)
_cell_length_c                   8.13090(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.6730(10)
_cell_angle_gamma                90
_cell_volume                     1562.59(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9110
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
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    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13654
_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         68.207
_diffrn_reflns_theta_min         3.887
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  63.00   0.50    0.50    --   42.30 -82.00-180.00  112
  2  ω     68.00 132.00   0.50    0.50    --   42.30  54.00  30.00  128
  3  ω     13.00  57.00   0.50    0.50    --   42.30 -82.00-120.00   88
  4  ω      5.00  70.00   0.50    0.50    --   42.30 -82.00 -60.00  130
  5  ω     17.00  66.00   0.50    0.50    --   42.30  77.00  60.00   98
  6  ω     63.00 126.00   0.50    0.50    --   42.30  54.00 150.00  126
  7  ω    -36.00   7.00   0.50    0.50    --   42.30 -77.00 150.00   86
  8  ω     19.00  54.00   0.50    0.50    --   42.30  54.00  30.00   70
  9  ω     24.00  74.00   0.50    0.50    --   42.30  65.00-180.00  100
 10  ω    -42.00  23.00   0.50    0.50    --   42.30 -77.00 -60.00  130
 11  ω     11.00  65.00   0.50    0.50    --   42.30 -82.00  90.00  108
 12  ω    -30.00  -5.00   0.50    0.50    --   42.30 -82.00  90.00   50
 13  ω     37.00  62.00   0.50    0.50    --   42.30 -77.00 150.00   50
 14  ω     15.00  55.00   0.50    0.50    --   42.30  54.00 150.00   80
 15  ω     77.00 126.00   0.50    0.50    --   42.30  77.00  60.00   98
 16  ω     88.00 119.00   0.50    0.50    --   42.30  65.00-180.00   62
 17  ω     28.00  53.00   0.50    0.50    --   42.30  65.00  90.00   50
 18  ω      8.00  94.00   0.50    0.50    --   93.70 -82.00-120.00  172
 19  ω     98.00 126.00   0.50    0.50    --   93.70  33.00  90.00   56
 20  ω     60.00  85.00   0.50    0.50    --   93.70  33.00  90.00   50
 21  ω     97.00 123.00   0.50    0.50    --   93.70 -42.00  30.00   52
 22  ω     20.00  70.00   0.50    0.50    --   93.70 -42.00  30.00  100
 23  ω      4.00 107.00   0.50    0.50    --   93.70 -82.00-180.00  206
 24  ω      4.00  78.00   0.50    0.50    --   93.70   0.00  30.00  148
 25  ω     38.00  80.00   0.50    0.50    --   93.70 -82.00 -60.00   84
 26  ω     49.00  94.00   0.50    0.50    --   93.70 -82.00 120.00   90
 27  ω      5.00  30.00   0.50    0.50    --   93.70 -82.00 120.00   50
 28  ω     39.00  65.00   0.50    0.50    --   93.70 -82.00-150.00   52
 29  ω    158.00 183.00   0.50    0.50    --   93.70  33.00  90.00   50
 30  ω     16.00  67.00   0.50    0.50    --   93.70 -68.00 120.00  102
 31  ω     77.00 119.00   0.50    0.50    --   93.70 -33.00 120.00   84
 32  ω     14.00 128.00   0.50    0.50    --   93.70 -33.00-120.00  228
 33  ω     69.00 138.00   0.50    0.50    --   93.70  68.00 120.00  138
 34  ω     21.00  88.00   0.50    0.50    --   93.70 -82.00  30.00  134
 35  ω     14.00 102.00   0.50    0.50    --   93.70 -82.00 -90.00  176
 36  ω     36.00  92.00   0.50    0.50    --   93.70 -82.00   0.00  112
 37  ω    108.00 183.00   0.50    0.50    --   93.70  50.00 -30.00  150
 38  ω    129.00 183.00   0.50    0.50    --   93.70   0.00  30.00  108
 39  ω     43.00 103.00   0.50    0.50    --   93.70 -82.00  61.02  120
 40  ω     96.00 121.00   0.50    0.50    --   93.70 -82.00-150.00   50
 41  ω     39.00  97.00   0.50    0.50    --   93.70 -82.00 -30.00  116
 42  ω     63.00  88.00   0.50    0.50    --   93.70 -82.00 150.00   50
 43  ω      5.00  30.00   0.50    0.50    --   93.70 -82.00  61.02   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      -0.1258540000
_diffrn_orient_matrix_UB_12      0.0334544000
_diffrn_orient_matrix_UB_13      -0.0004606000
_diffrn_orient_matrix_UB_21      -0.0428297000
_diffrn_orient_matrix_UB_22      -0.0772941000
_diffrn_orient_matrix_UB_23      0.0777284000
_diffrn_orient_matrix_UB_31      0.0258206000
_diffrn_orient_matrix_UB_32      0.0348505000
_diffrn_orient_matrix_UB_33      0.1731097000
_diffrn_oxdiff_digest_frames     
;
019d4754dbfeaa8797972333194f1ae0e000030b280
;
_diffrn_oxdiff_digest_hkl        
;
01388333e4a277d56880de7f908acbb2169853
;
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2651
_reflns_number_total             2849
_reflns_odcompleteness_completeness 99.93
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0106(6)
_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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.052
_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)+(0.0494P)²+0.3172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0945
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.43508(3) 0.39847(2) 0.53275(4) 0.04974(15) Uani 1 1 d . . . . .
F1 F 0.32026(12) 0.73743(6) 0.63688(18) 0.0956(4) Uani 1 1 d . . . . .
N1 N 0.58334(16) 0.42654(11) 0.8159(2) 0.0808(5) Uani 1 1 d . . . . .
C1 C 0.37668(14) 0.22224(9) 0.58434(19) 0.0504(4) Uani 1 1 d . . . . .
H1 H 0.443166 0.241310 0.535153 0.060 Uiso 1 1 calc R . . . .
C2 C 0.36130(15) 0.14211(9) 0.6003(2) 0.0568(4) Uani 1 1 d . . . . .
H2 H 0.417181 0.107330 0.562144 0.068 Uiso 1 1 calc R . . . .
C3 C 0.26270(16) 0.11303(9) 0.6732(2) 0.0576(4) Uani 1 1 d . . . . .
H3 H 0.252788 0.058703 0.684477 0.069 Uiso 1 1 calc R . . . .
C4 C 0.17974(15) 0.16374(9) 0.72882(19) 0.0533(4) Uani 1 1 d . . . . .
H4 H 0.113607 0.143163 0.776448 0.064 Uiso 1 1 calc R . . . .
C5 C 0.19215(12) 0.24670(8) 0.71561(16) 0.0432(3) Uani 1 1 d . . . . .
C6 C 0.29327(12) 0.27602(8) 0.64133(16) 0.0415(3) Uani 1 1 d . . . . .
C7 C 0.30706(12) 0.36085(8) 0.62804(16) 0.0415(3) Uani 1 1 d . . . . .
C8 C 0.22552(12) 0.41319(8) 0.68024(16) 0.0422(3) Uani 1 1 d . . . . .
C9 C 0.12159(12) 0.38381(9) 0.75447(17) 0.0446(3) Uani 1 1 d . . . . .
C10 C 0.10551(12) 0.30126(9) 0.77494(17) 0.0454(3) Uani 1 1 d . . . . .
C11 C 0.00513(15) 0.27566(11) 0.8551(2) 0.0601(4) Uani 1 1 d . . . . .
H11 H -0.006816 0.221757 0.870161 0.072 Uiso 1 1 calc R . . . .
C12 C -0.07487(15) 0.32806(12) 0.9110(2) 0.0685(5) Uani 1 1 d . . . . .
H12 H -0.139452 0.309607 0.965597 0.082 Uiso 1 1 calc R . . . .
C13 C -0.06055(15) 0.40891(12) 0.8871(2) 0.0651(5) Uani 1 1 d . . . . .
H13 H -0.116403 0.444292 0.923097 0.078 Uiso 1 1 calc R . . . .
C14 C 0.03584(14) 0.43624(10) 0.81054(19) 0.0552(4) Uani 1 1 d . . . . .
H14 H 0.045001 0.490382 0.795162 0.066 Uiso 1 1 calc R . . . .
C15 C 0.24466(13) 0.50062(8) 0.66959(17) 0.0452(3) Uani 1 1 d . . . . .
C16 C 0.21037(18) 0.54324(10) 0.5300(2) 0.0628(4) Uani 1 1 d . . . . .
H16 H 0.170570 0.517755 0.442701 0.075 Uiso 1 1 calc R . . . .
C17 C 0.23464(19) 0.62355(11) 0.5187(2) 0.0710(5) Uani 1 1 d . . . . .
H17 H 0.212474 0.652045 0.424452 0.085 Uiso 1 1 calc R . . . .
C18 C 0.29176(15) 0.65944(9) 0.6493(2) 0.0618(4) Uani 1 1 d . . . . .
C19 C 0.32266(14) 0.62073(9) 0.7919(2) 0.0576(4) Uani 1 1 d . . . . .
H19 H 0.358493 0.647469 0.880688 0.069 Uiso 1 1 calc R . . . .
C20 C 0.29926(14) 0.54053(9) 0.80081(19) 0.0503(4) Uani 1 1 d . . . . .
H20 H 0.320567 0.512962 0.896599 0.060 Uiso 1 1 calc R . . . .
C21 C 0.52194(14) 0.41393(9) 0.7032(2) 0.0526(4) 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 C7 1.7983(14) . ?
S1 C21 1.6853(17) . ?
F1 C18 1.3621(19) . ?
N1 C21 1.146(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(2) . ?
C1 C6 1.408(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(2) . ?
C5 C6 1.414(2) . ?
C5 C10 1.449(2) . ?
C6 C7 1.4466(19) . ?
C7 C8 1.364(2) . ?
C8 C9 1.441(2) . ?
C8 C15 1.4966(19) . ?
C9 C10 1.418(2) . ?
C9 C14 1.410(2) . ?
C10 C11 1.410(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(2) . ?
C15 C20 1.385(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(3) . ?
C18 C19 1.363(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(2) . ?
C20 H20 0.9300 . ?

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
C21 S1 C7 99.01(7) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 120.97(15) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.04(15) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.37(15) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.55(15) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.78(13) . . ?
C4 C5 C10 122.26(14) . . ?
C6 C5 C10 119.96(13) . . ?
C1 C6 C5 119.28(13) . . ?
C1 C6 C7 122.53(13) . . ?
C5 C6 C7 118.19(12) . . ?
C6 C7 S1 118.39(10) . . ?
C8 C7 S1 118.80(11) . . ?
C8 C7 C6 122.78(13) . . ?
C7 C8 C9 119.39(13) . . ?
C7 C8 C15 121.27(13) . . ?
C9 C8 C15 119.27(12) . . ?
C10 C9 C8 120.08(13) . . ?
C14 C9 C8 120.89(14) . . ?
C14 C9 C10 119.03(14) . . ?
C9 C10 C5 119.56(13) . . ?
C11 C10 C5 122.52(14) . . ?
C11 C10 C9 117.91(14) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.56(17) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.45(17) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.84(16) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.18(16) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C8 121.65(13) . . ?
C16 C15 C20 118.51(14) . . ?
C20 C15 C8 119.84(12) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.87(16) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.22(16) . . ?
C18 C17 H17 120.9 . . ?
F1 C18 C19 118.35(17) . . ?
C17 C18 F1 118.66(16) . . ?
C17 C18 C19 122.98(16) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.19(16) . . ?
C20 C19 H19 120.9 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.13(14) . . ?
C19 C20 H20 119.4 . . ?
N1 C21 S1 177.38(16) . . ?

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 C7 C8 C9 179.03(9) . . . . ?
S1 C7 C8 C15 -4.04(17) . . . . ?
F1 C18 C19 C20 -176.56(15) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C1 C6 C7 S1 0.74(18) . . . . ?
C1 C6 C7 C8 178.75(13) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C1 C6 C7 179.39(13) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C3 C4 C5 C10 -179.55(14) . . . . ?
C4 C5 C6 C1 -0.08(19) . . . . ?
C4 C5 C6 C7 -179.68(12) . . . . ?
C4 C5 C10 C9 -178.47(13) . . . . ?
C4 C5 C10 C11 2.3(2) . . . . ?
C5 C6 C7 S1 -179.68(9) . . . . ?
C5 C6 C7 C8 -1.67(19) . . . . ?
C5 C10 C11 C12 179.51(15) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C6 C5 C10 C9 1.47(19) . . . . ?
C6 C5 C10 C11 -177.74(13) . . . . ?
C6 C7 C8 C9 1.02(19) . . . . ?
C6 C7 C8 C15 177.95(12) . . . . ?
C7 C8 C9 C10 0.91(19) . . . . ?
C7 C8 C9 C14 179.68(13) . . . . ?
C7 C8 C15 C16 88.41(19) . . . . ?
C7 C8 C15 C20 -90.75(17) . . . . ?
C8 C9 C10 C5 -2.1(2) . . . . ?
C8 C9 C10 C11 177.11(13) . . . . ?
C8 C9 C14 C13 -177.30(14) . . . . ?
C8 C15 C16 C17 -176.41(16) . . . . ?
C8 C15 C20 C19 177.22(14) . . . . ?
C9 C8 C15 C16 -94.66(18) . . . . ?
C9 C8 C15 C20 86.18(17) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C5 C6 C1 179.98(12) . . . . ?
C10 C5 C6 C7 0.38(18) . . . . ?
C10 C9 C14 C13 1.5(2) . . . . ?
C10 C11 C12 C13 1.4(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C14 C9 C10 C5 179.08(12) . . . . ?
C14 C9 C10 C11 -1.7(2) . . . . ?
C15 C8 C9 C10 -176.08(12) . . . . ?
C15 C8 C9 C14 2.7(2) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C15 C20 C19 -2.0(2) . . . . ?
C16 C17 C18 F1 177.33(17) . . . . ?
C16 C17 C18 C19 -2.1(3) . . . . ?
C17 C18 C19 C20 2.9(3) . . . . ?
C18 C19 C20 C15 -0.8(2) . . . . ?
C20 C15 C16 C17 2.8(3) . . . . ?
C21 S1 C7 C6 -95.24(11) . . . . ?
C21 S1 C7 C8 86.67(12) . . . . ?

_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.685
