# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_1116
_database_code_depnum_ccdc_archive 'CCDC 2052954'
loop_
_audit_author_name
_audit_author_address
'Wenchao Gao' 'Taiyuan University of Technology'
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H4 F3 N O2 S2'
_chemical_formula_sum            'C9 H4 F3 N O2 S2'
_chemical_formula_weight         279.25
_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'
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                   9.2185(3)
_cell_length_b                   4.9869(2)
_cell_length_c                   23.6764(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.301(3)
_cell_angle_gamma                90
_cell_volume                     1079.62(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10638
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.9290
_cell_measurement_theta_min      5.6170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
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    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19219
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.036
_diffrn_reflns_theta_max         67.036
_diffrn_reflns_theta_min         3.764
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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    -17.00  13.00   1.00    1.00    --    0.00  38.00  60.00   30
  2  ω    -31.00  29.00   1.00    1.00    --    0.00  82.00  60.00   60
  3  ω     38.00  87.00   1.00    1.00    --    0.00  38.00  60.00   49
  4  ω     37.00  78.00   1.00    1.00    --    0.00  19.00-150.00   41
  5  ω    -18.00  18.00   1.00    1.00    --    0.00 -38.00  60.00   36
  6  ω    -48.00  19.00   1.00    1.00    --    0.00 -38.00-120.00   67
  7  ω    -29.00  10.00   1.00    1.00    --    0.00 -38.00  30.00   39
  8  ω    -23.00  50.00   1.00    1.00    --    0.00  57.00-120.00   73
  9  ω    -54.00  -6.00   1.00    1.00    --    0.00 -57.00-150.00   48
 10  ω    -20.00  34.00   1.00    1.00    --    0.00  19.00-150.00   54
 11  ω     58.00  83.00   1.00    1.00    --    0.00  82.00  60.00   25
 12  ω    -82.00 -55.00   1.00    1.00    --    0.00 -38.00  60.00   27
 13  ω     72.00 116.00   1.00    1.00    --   95.80  61.00 -60.00   44
 14  ω      6.00 127.00   1.00    1.00    --   95.80 -82.00-120.00  121
 15  ω    115.00 141.00   1.00    1.00    --   95.80  63.00  68.52   26
 16  ω     67.00 127.00   1.00    1.00    --   95.80 -82.00  90.00   60
 17  ω     99.00 185.00   1.00    1.00    --   95.80  81.00-108.52   86
 18  ω     71.00 109.00   1.00    1.00    --   95.80  63.00  68.52   38
 19  ω     66.00 182.00   1.00    1.00    --   95.80  77.00 -53.84  116
 20  ω     71.00 118.00   1.00    1.00    --   95.80  61.00-120.00   47
 21  ω     53.00 114.00   1.00    1.00    --   95.80 -82.00  30.00   61
 22  ω     63.00  89.00   1.00    1.00    --   95.80  81.00-108.52   26
 23  ω    134.00 172.00   1.00    1.00    --   95.80  61.00-120.00   38
 24  ω     71.00  97.00   1.00    1.00    --   95.80  61.00-180.00   26
 25  ω    124.00 151.00   1.00    1.00    --   95.80  61.00-180.00   27
 26  ω     64.00  89.00   1.00    1.00    --   95.80  82.00  90.00   25
 27  ω     65.00  92.00   1.00    1.00    --   95.80  82.00 -30.00   27
 28  ω    108.00 184.00   1.00    1.00    --   95.80  82.00 -30.00   76
 29  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 30  ω     72.00 119.00   1.00    1.00    --   95.80  61.00-150.00   47
 31  ω    124.00 167.00   1.00    1.00    --   95.80  61.00  90.00   43
 32  ω    153.00 179.00   1.00    1.00    --   95.80  81.00 101.08   26
 33  ω    136.00 162.00   1.00    1.00    --   95.80  61.00-165.82   26
 34  ω    133.00 159.00   1.00    1.00    --   95.80  77.00 -90.00   26
 35  ω     71.00 100.00   1.00    1.00    --   95.80  61.00  90.00   29
 36  ω     66.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   25
 37  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-150.00   26
 38  ω     66.00  91.00   1.00    1.00    --   95.80  77.00  60.00   25
 39  ω     71.00  97.00   1.00    1.00    --   95.80  61.00  30.00   26
 40  ω     72.00 109.00   1.00    1.00    --   95.80  61.00 150.00   37
 41  ω    117.00 184.00   1.00    1.00    --   95.80  61.00 150.00   67
 42  ω     64.00  90.00   1.00    1.00    --   95.80  82.00  30.00   26
 43  ω     72.00 141.00   1.00    1.00    --   95.80  61.00   0.00   69
 44  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 -90.00   26
 45  ω     83.00 125.00   1.00    1.00    --   95.80 -77.00 -60.00   42
 46  ω     76.00 101.00   1.00    1.00    --   95.80 -82.00-180.00   25
 47  ω     76.00 114.00   1.00    1.00    --   95.80  45.00-180.00   38
 48  ω     78.00 185.00   1.00    1.00    --   95.80  45.00 120.00  107
 49  ω     65.00  98.00   1.00    1.00    --   95.80  77.00 120.00   33
 50  ω     63.00  96.00   1.00    1.00    --   95.80  81.00 101.08   33
 51  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 52  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -30.00   25
 53  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 54  ω      9.00 107.00   1.00    1.00    --   95.80 -61.00-120.00   98
 55  ω     66.00  91.00   1.00    1.00    --   95.80  77.00  30.00   25
 56  ω     66.00  91.00   1.00    1.00    --   95.80  77.00 150.00   25
 57  ω     65.00  92.00   1.00    1.00    --   95.80  77.00-120.00   27
 58  ω    137.00 177.00   1.00    1.00    --   95.80  61.00 -60.00   40
 59  ω    155.00 180.00   1.00    1.00    --   95.80  63.00  68.52   25
 60  ω     72.00  98.00   1.00    1.00    --   95.80  61.00-165.82   26
 61  ω     68.00 129.00   1.00    1.00    --   95.80  69.00  31.40   61
 62  ω    127.00 179.00   1.00    1.00    --   95.80  61.00-150.00   52
 63  ω     67.00  94.00   1.00    1.00    --   95.80  77.00-180.00   27
 64  ω    144.00 175.00   1.00    1.00    --   95.80  77.00-180.00   31
 65  ω     71.00 107.00   1.00    1.00    --   95.80  61.00 -17.27   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1491324000
_diffrn_orient_matrix_UB_12      -0.1255765000
_diffrn_orient_matrix_UB_13      0.0074036000
_diffrn_orient_matrix_UB_21      0.0336716000
_diffrn_orient_matrix_UB_22      0.0335284000
_diffrn_orient_matrix_UB_23      0.0650228000
_diffrn_orient_matrix_UB_31      -0.0708443000
_diffrn_orient_matrix_UB_32      0.2802159000
_diffrn_orient_matrix_UB_33      -0.0044801000
_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                1799
_reflns_number_total             1905
_reflns_odcompleteness_completeness 99.95
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.064
_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)+(0.0399P)²+0.5736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0757
_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:
 C2(H2), C5(H5), C3(H3), C4(H4)
;
_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
S1 S 0.43742(4) 0.30573(9) 0.66238(2) 0.02315(14) Uani 1 1 d . . . . .
S2 S 0.35218(5) 0.56349(10) 0.71582(2) 0.02798(15) Uani 1 1 d . . . . .
F2 F 0.25080(13) 0.1407(3) 0.76512(5) 0.0444(3) Uani 1 1 d . . . . .
O2 O 0.17883(13) 0.0501(3) 0.58519(5) 0.0258(3) Uani 1 1 d . . . . .
F1 F 0.10534(12) 0.2968(3) 0.69626(5) 0.0487(4) Uani 1 1 d . . . . .
O1 O 0.48855(13) 0.7710(3) 0.58203(5) 0.0282(3) Uani 1 1 d . . . . .
F3 F 0.14184(14) 0.5124(3) 0.77531(6) 0.0519(4) Uani 1 1 d . . . . .
N1 N 0.35345(15) 0.3901(3) 0.59735(6) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.39718(18) 0.6077(4) 0.56476(7) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.21197(18) 0.3694(4) 0.50991(7) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.30653(19) 0.5842(4) 0.50849(7) 0.0226(4) Uani 1 1 d . . . . .
C8 C 0.23720(17) 0.2398(4) 0.56676(7) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.11364(19) 0.2995(4) 0.46285(8) 0.0271(4) Uani 1 1 d . . . . .
H2 H 0.049269 0.156555 0.464004 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3085(2) 0.7389(4) 0.46002(8) 0.0284(4) Uani 1 1 d . . . . .
H5 H 0.371708 0.883702 0.459205 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2055(2) 0.3650(4) 0.73848(7) 0.0278(4) Uani 1 1 d . . . . .
C3 C 0.1158(2) 0.4533(4) 0.41376(8) 0.0322(5) Uani 1 1 d . . . . .
H3 H 0.052047 0.411429 0.381301 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2110(2) 0.6671(4) 0.41243(8) 0.0338(5) Uani 1 1 d . . . . .
H4 H 0.209941 0.765330 0.379001 0.041 Uiso 1 1 calc R . . . .


_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 S2 2.0307(6) . ?
S1 N1 1.6862(14) . ?
S2 C9 1.811(2) . ?
F2 C9 1.325(2) . ?
O2 C8 1.198(2) . ?
F1 C9 1.316(2) . ?
O1 C7 1.205(2) . ?
F3 C9 1.332(2) . ?
N1 C7 1.420(2) . ?
N1 C8 1.427(2) . ?
C7 C6 1.485(2) . ?
C1 C6 1.384(3) . ?
C1 C8 1.484(2) . ?
C1 C2 1.389(2) . ?
C6 C5 1.385(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 H4 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
N1 S1 S2 104.00(6) . . ?
C9 S2 S1 101.61(6) . . ?
C7 N1 S1 123.91(12) . . ?
C7 N1 C8 111.85(14) . . ?
C8 N1 S1 124.09(12) . . ?
O1 C7 N1 124.53(16) . . ?
O1 C7 C6 130.33(17) . . ?
N1 C7 C6 105.14(14) . . ?
C6 C1 C8 109.41(15) . . ?
C6 C1 C2 121.57(17) . . ?
C2 C1 C8 129.01(17) . . ?
C1 C6 C7 108.87(15) . . ?
C5 C6 C7 129.41(17) . . ?
C5 C6 C1 121.72(17) . . ?
O2 C8 N1 124.94(15) . . ?
O2 C8 C1 130.41(16) . . ?
N1 C8 C1 104.64(14) . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 116.97(19) . . ?
C3 C2 H2 121.5 . . ?
C6 C5 H5 121.6 . . ?
C6 C5 C4 116.83(19) . . ?
C4 C5 H5 121.6 . . ?
F2 C9 S2 113.58(13) . . ?
F2 C9 F3 107.01(15) . . ?
F1 C9 S2 113.22(13) . . ?
F1 C9 F2 106.96(17) . . ?
F1 C9 F3 108.35(15) . . ?
F3 C9 S2 107.44(14) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.27(18) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.64(18) . . ?
C3 C4 H4 119.2 . . ?


_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 5.665
_oxdiff_exptl_absorpt_empirical_full_min 0.524
####################################################################### 
# 
# 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_exp_1642
_database_code_depnum_ccdc_archive 'CCDC 2052955'
loop_
_audit_author_name
_audit_author_address
'Wenchao Gao' 'Taiyuan University of Technology'
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 Br F3 O3 S2'
_chemical_formula_sum            'C21 H20 Br F3 O3 S2'
_chemical_formula_weight         521.40
_chemical_absolute_configuration unk
_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'
Br Br -0.6763 1.2805 '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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.88870(10)
_cell_length_b                   7.49210(10)
_cell_length_c                   39.5436(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2040.88(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29504
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      74.2710
_cell_measurement_theta_min      4.4210
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    5.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
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    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            41991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.473
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  52.00   0.50    1.00    --    0.00  77.00-150.00  164
  2  ω    -30.00  55.00   0.50    1.00    --    0.00  77.00 120.00  170
  3  ω      3.00  30.00   0.50    1.00    --    0.00  57.00 120.00   54
  4  ω    -19.00  89.00   0.50    1.00    --    0.00  38.00 -30.00  216
  5  ω     50.00  76.00   0.50    1.00    --    0.00  57.00 120.00   52
  6  ω    -88.00 -30.00   0.50    1.00    --    0.00 -82.00 120.00  116
  7  ω     17.00  88.00   0.50    1.00    --    0.00  38.00  60.00  142
  8  ω     -2.00  26.00   0.50    1.00    --    0.00 -82.00 120.00   56
  9  ω    -89.00 -55.00   0.50    1.00    --    0.00 -38.00-150.00   68
 10  ω     66.00  97.00   0.50    1.00    --   95.80  74.00  47.39   62
 11  ω     65.00  91.00   0.50    1.00    --   95.80  77.00 150.00   52
 12  ω    140.00 184.00   0.50    1.00    --   95.80  61.00 -60.00   88
 13  ω      9.00 126.00   0.50    1.00    --   95.80 -82.00 -90.00  234
 14  ω     65.00  91.00   0.50    1.00    --   95.80  77.00-120.00   52
 15  ω    108.00 176.00   0.50    1.00    --   95.80  58.00 -71.76  136
 16  ω     69.00 126.00   0.50    1.00    --   95.80  65.00 -16.69  114
 17  ω    141.00 180.00   0.50    1.00    --   95.80  81.00-176.49   78
 18  ω    138.00 185.00   0.50    1.00    --   95.80  77.00 120.00   94
 19  ω     65.00  91.00   0.50    1.00    --   95.80  77.00 120.00   52
 20  ω     63.00  91.00   0.50    1.00    --   95.80  81.00-176.49   56
 21  ω     65.00  90.00   0.50    1.00    --   95.80  77.00   0.00   50
 22  ω    159.00 184.00   0.50    1.00    --   95.80  77.00   0.00   50
 23  ω     64.00  94.00   0.50    1.00    --   95.80  82.00 -60.00   60
 24  ω     44.00 127.00   0.50    1.00    --   95.80 -82.00 -30.00  166
 25  ω     71.00  96.00   0.50    1.00    --   95.80  61.00 -90.00   50
 26  ω     63.00  88.00   0.50    1.00    --   95.80  82.00 -90.00   50
 27  ω    124.00 182.00   0.50    1.00    --   95.80  82.00 -90.00  116
 28  ω     71.00 104.00   0.50    1.00    --   95.80  61.00 120.00   66
 29  ω    122.00 179.00   0.50    1.00    --   95.80  77.00-150.00  114
 30  ω     77.00 105.00   0.50    1.00    --   95.80  45.00-120.00   56
 31  ω     71.00  98.00   0.50    1.00    --   95.80  58.00 -71.76   54
 32  ω     41.00  76.00   0.50    1.00    --   95.80 -82.00-180.00   70
 33  ω     65.00  91.00   0.50    1.00    --   95.80  77.00-180.00   52
 34  ω     65.00  90.00   0.50    1.00    --   95.80  77.00 -60.00   50
 35  ω     68.00 128.00   0.50    1.00    --   95.80  68.00-177.49  120
 36  ω     65.00  90.00   0.50    1.00    --   95.80  77.00  30.00   50
 37  ω    115.00 184.00   0.50    1.00    --   95.80  61.00   0.00  138
 38  ω     82.00 117.00   0.50    1.00    --   95.80 -82.00-180.00   70
 39  ω     75.00 182.00   0.50    1.00    --   95.80  45.00 120.00  214
 40  ω     65.00  90.00   0.50    1.00    --   95.80  77.00  90.00   50
 41  ω     63.00  89.00   0.50    1.00    --   95.80  82.00 150.00   52
 42  ω     76.00 131.00   0.50    1.00    --   95.80  45.00  90.00  110
 43  ω    141.00 185.00   0.50    1.00    --   95.80  45.00  90.00   88
 44  ω     73.00 114.00   0.50    1.00    --   95.80  61.00-120.00   82
 45  ω    155.00 184.00   0.50    1.00    --   95.80  61.00-120.00   58
 46  ω     73.00 119.00   0.50    1.00    --   95.80  61.00 -60.00   92
 47  ω    130.00 185.00   0.50    1.00    --   95.80  61.00 150.00  110
 48  ω     71.00  97.00   0.50    1.00    --   95.80  61.00   0.00   52
 49  ω     78.00 121.00   0.50    1.00    --   95.80  45.00  30.00   86
 50  ω    127.00 167.00   0.50    1.00    --   95.80  45.00  30.00   80
 51  ω    113.00 181.00   0.50    1.00    --   95.80  45.00-120.00  136
 52  ω     75.00 167.00   0.50    1.00    --   95.80  45.00-180.00  184
 53  ω     49.00  74.00   0.50    1.00    --   95.80 -82.00  30.00   50
 54  ω     89.00 115.00   0.50    1.00    --   95.80 -82.00  30.00   52
 55  ω     72.00  98.00   0.50    1.00    --   95.80  61.00 150.00   52
 56  ω    143.00 175.00   0.50    1.00    --   95.80  74.00  47.39   64
 57  ω     71.00  96.00   0.50    1.00    --   95.80  61.00  90.00   50
 58  ω     65.00  91.00   0.50    1.00    --   95.80  77.00-150.00   52
 59  ω    143.00 182.00   0.50    1.00    --   95.80  65.00 -16.69   78
 60  ω     65.00  91.00   0.50    1.00    --   95.80  77.00  60.00   52
 61  ω     71.00  97.00   0.50    1.00    --   95.80  61.00  30.00   52
 62  ω     49.00 121.00   0.50    1.00    --   95.80 -82.00 120.00  144
 63  ω    138.00 163.00   0.50    1.00    --   95.80  68.00 -28.14   50
 64  ω     68.00  94.00   0.50    1.00    --   95.80  68.00 -28.14   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1156989000
_diffrn_orient_matrix_UB_12      0.1098151000
_diffrn_orient_matrix_UB_13      0.0260495000
_diffrn_orient_matrix_UB_21      -0.0034213000
_diffrn_orient_matrix_UB_22      -0.1618024000
_diffrn_orient_matrix_UB_23      0.0240229000
_diffrn_orient_matrix_UB_31      0.1914204000
_diffrn_orient_matrix_UB_32      0.0635220000
_diffrn_orient_matrix_UB_33      0.0161719000
_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         0.691
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3545
_reflns_number_total             3625
_reflns_odcompleteness_completeness 99.91
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1422 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.034
_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)+(0.0379P)²+0.7666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0660
_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:
 C14(H14), C16(H16), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B),
 C20(H20A,H20B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5)
;
_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
Br1 Br -0.05758(5) 0.09470(5) 0.19267(2) 0.03092(12) Uani 1 1 d . . . . .
C1 C 0.2101(5) 0.1232(4) 0.28569(7) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.0692(5) 0.1044(4) 0.26068(7) 0.0237(6) Uani 1 1 d . . . . .
H2 H -0.061119 0.088438 0.266030 0.028 Uiso 1 1 calc R . . . .
C3 C 0.1328(5) 0.1107(4) 0.22735(8) 0.0233(7) Uani 1 1 d . . . . .
C4 C 0.3264(5) 0.1302(5) 0.21844(8) 0.0280(8) Uani 1 1 d . . . . .
H4 H 0.363129 0.129049 0.195806 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4638(5) 0.1514(4) 0.24346(8) 0.0264(7) Uani 1 1 d . . . . .
H5 H 0.594032 0.167704 0.238076 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4024(5) 0.1477(4) 0.27712(8) 0.0203(7) Uani 1 1 d . . . . .
C7 C 0.5218(5) 0.1708(4) 0.30773(8) 0.0208(6) Uani 1 1 d . . . . .
C8 C 0.3862(4) 0.1411(4) 0.33838(7) 0.0191(7) Uani 1 1 d . . . . .
C9 C 0.1778(5) 0.1237(4) 0.32341(7) 0.0219(7) Uani 1 1 d . . . . .
H9A H 0.116568 0.013753 0.330749 0.026 Uiso 1 1 calc R . . . .
H9B H 0.097223 0.223760 0.330143 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3931(4) 0.3002(4) 0.36262(7) 0.0193(7) Uani 1 1 d . . . . .
C11 C 0.7947(6) 0.0132(5) 0.39521(9) 0.0309(8) Uani 1 1 d . . . . .
C12 C 0.3195(5) 0.3859(4) 0.42110(7) 0.0186(6) Uani 1 1 d . . . . .
C13 C 0.2832(6) 0.2692(4) 0.45226(7) 0.0226(7) Uani 1 1 d . . . . .
H13A H 0.396479 0.196227 0.456855 0.027 Uiso 1 1 calc R . . . .
H13B H 0.173713 0.190567 0.448214 0.027 Uiso 1 1 calc R . . . .
C14 C 0.2405(5) 0.3912(4) 0.48279(7) 0.0263(7) Uani 1 1 d . . . . .
H14 H 0.216691 0.317639 0.502850 0.032 Uiso 1 1 calc R . . . .
C15 C 0.0606(6) 0.5028(5) 0.47519(8) 0.0285(7) Uani 1 1 d . . . . .
H15A H 0.030573 0.578234 0.494431 0.034 Uiso 1 1 calc R . . . .
H15B H -0.049525 0.424908 0.471166 0.034 Uiso 1 1 calc R . . . .
C16 C 0.0975(5) 0.6186(5) 0.44394(8) 0.0247(7) Uani 1 1 d . . . . .
H16 H -0.017181 0.691927 0.439278 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1410(5) 0.4986(4) 0.41321(7) 0.0225(7) Uani 1 1 d . . . . .
H17A H 0.030714 0.421791 0.408609 0.027 Uiso 1 1 calc R . . . .
H17B H 0.164748 0.571540 0.393371 0.027 Uiso 1 1 calc R . . . .
C18 C 0.4142(5) 0.5126(4) 0.48922(7) 0.0255(7) Uani 1 1 d . . . . .
H18A H 0.527718 0.441140 0.494446 0.031 Uiso 1 1 calc R . . . .
H18B H 0.387879 0.589748 0.508382 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4530(5) 0.6260(4) 0.45762(7) 0.0228(7) Uani 1 1 d . . . . .
H19 H 0.564662 0.704085 0.461694 0.027 Uiso 1 1 calc R . . . .
C20 C 0.2737(5) 0.7398(4) 0.45008(8) 0.0241(7) Uani 1 1 d . . . . .
H20A H 0.297179 0.812731 0.430231 0.029 Uiso 1 1 calc R . . . .
H20B H 0.247848 0.818614 0.469012 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4960(5) 0.5031(4) 0.42716(7) 0.0211(7) Uani 1 1 d . . . . .
H21A H 0.522884 0.574372 0.407222 0.025 Uiso 1 1 calc R . . . .
H21B H 0.608734 0.429623 0.431866 0.025 Uiso 1 1 calc R . . . .
F1 F 0.9842(3) -0.0182(3) 0.40023(6) 0.0478(6) Uani 1 1 d . . . . .
F2 F 0.7022(4) -0.0263(4) 0.42364(5) 0.0473(6) Uani 1 1 d . . . . .
F3 F 0.7756(4) 0.1878(3) 0.39033(6) 0.0408(6) Uani 1 1 d . . . . .
O1 O 0.4194(4) 0.4496(3) 0.35241(5) 0.0268(5) Uani 1 1 d . . . . .
O2 O 0.3518(4) 0.2513(3) 0.39422(5) 0.0202(5) Uani 1 1 d . . . . .
O3 O 0.6924(3) 0.2053(3) 0.30959(6) 0.0280(5) Uani 1 1 d . . . . .
S1 S 0.43264(13) -0.07797(10) 0.35755(2) 0.02382(18) Uani 1 1 d . . . . .
S2 S 0.72176(13) -0.11693(12) 0.35933(2) 0.0304(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
Br1 C3 1.901(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.380(5) . ?
C1 C9 1.508(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(4) . ?
C3 C4 1.387(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(4) . ?
C6 C7 1.473(4) . ?
C7 C8 1.546(4) . ?
C7 O3 1.206(4) . ?
C8 C9 1.559(4) . ?
C8 C10 1.530(4) . ?
C8 S1 1.836(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.203(4) . ?
C10 O2 1.333(4) . ?
C11 F1 1.341(5) . ?
C11 F2 1.326(4) . ?
C11 F3 1.329(4) . ?
C11 S2 1.793(4) . ?
C12 C13 1.531(4) . ?
C12 C17 1.524(5) . ?
C12 C21 1.519(4) . ?
C12 O2 1.482(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.543(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.525(5) . ?
C14 C18 1.525(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.531(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.541(4) . ?
C16 C20 1.535(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.534(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.530(5) . ?
C19 C21 1.545(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
S1 S2 2.0142(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
C2 C1 C9 126.8(3) . . ?
C6 C1 C2 120.6(3) . . ?
C6 C1 C9 112.6(3) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 H2 121.6 . . ?
C2 C3 Br1 117.7(3) . . ?
C4 C3 Br1 119.1(2) . . ?
C4 C3 C2 123.2(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.3(3) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 121.8(3) . . ?
C1 C6 C7 110.5(3) . . ?
C5 C6 C7 127.7(3) . . ?
C6 C7 C8 106.9(3) . . ?
O3 C7 C6 128.3(3) . . ?
O3 C7 C8 124.9(3) . . ?
C7 C8 C9 105.7(2) . . ?
C7 C8 S1 110.3(2) . . ?
C9 C8 S1 104.0(2) . . ?
C10 C8 C7 111.1(3) . . ?
C10 C8 C9 109.4(2) . . ?
C10 C8 S1 115.6(2) . . ?
C1 C9 C8 103.9(2) . . ?
C1 C9 H9A 111.0 . . ?
C1 C9 H9B 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
O1 C10 C8 121.3(3) . . ?
O1 C10 O2 127.0(3) . . ?
O2 C10 C8 111.5(3) . . ?
F1 C11 S2 107.1(3) . . ?
F2 C11 F1 107.6(3) . . ?
F2 C11 F3 107.1(3) . . ?
F2 C11 S2 114.5(3) . . ?
F3 C11 F1 106.9(3) . . ?
F3 C11 S2 113.1(3) . . ?
C17 C12 C13 110.4(3) . . ?
C21 C12 C13 109.5(3) . . ?
C21 C12 C17 111.0(2) . . ?
O2 C12 C13 102.3(2) . . ?
O2 C12 C17 110.6(2) . . ?
O2 C12 C21 112.7(2) . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C12 C13 C14 108.8(2) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14 109.4 . . ?
C15 C14 C13 109.0(3) . . ?
C15 C14 H14 109.4 . . ?
C18 C14 C13 109.6(3) . . ?
C18 C14 H14 109.4 . . ?
C18 C14 C15 110.1(3) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C14 C15 C16 109.5(3) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C15 C16 H16 109.6 . . ?
C15 C16 C17 109.8(3) . . ?
C15 C16 C20 109.8(3) . . ?
C17 C16 H16 109.6 . . ?
C20 C16 H16 109.6 . . ?
C20 C16 C17 108.4(3) . . ?
C12 C17 C16 108.6(2) . . ?
C12 C17 H17A 110.0 . . ?
C12 C17 H17B 110.0 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C14 C18 H18A 109.8 . . ?
C14 C18 H18B 109.8 . . ?
C14 C18 C19 109.3(3) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C18 C19 H19 109.5 . . ?
C18 C19 C21 109.8(3) . . ?
C20 C19 C18 109.1(3) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 109.6(3) . . ?
C21 C19 H19 109.5 . . ?
C16 C20 H20A 109.7 . . ?
C16 C20 H20B 109.7 . . ?
C19 C20 C16 109.8(3) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C12 C21 C19 108.3(3) . . ?
C12 C21 H21A 110.0 . . ?
C12 C21 H21B 110.0 . . ?
C19 C21 H21A 110.0 . . ?
C19 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C10 O2 C12 121.2(2) . . ?
C8 S1 S2 108.43(11) . . ?
C11 S2 S1 103.06(14) . . ?

_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 4.665
_oxdiff_exptl_absorpt_empirical_full_min 0.382
