# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_bq-c-1
_database_code_depnum_ccdc_archive 'CCDC 2294266'
loop_
_audit_author_name
_audit_author_address
bq
;organic chemistry
China
;
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_audit_creation_date             2023-06-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 N2 O3 S'
_chemical_formula_sum            'C21 H20 N2 O3 S'
_chemical_formula_weight         380.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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'
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      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                   7.46283(5)
_cell_length_b                   13.94255(10)
_cell_length_c                   18.09638(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1882.94(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8634
_cell_measurement_temperature    99.96(16)
_cell_measurement_theta_max      74.0670
_cell_measurement_theta_min      3.9920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9403
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.329
_diffrn_reflns_theta_min         4.003
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  13.00   0.50    0.50    --    0.00 -82.00 -60.00   92
  2  ω     -6.00  29.00   0.50    0.50    --    0.00 -82.00-141.00   70
  3  ω    -20.00  29.00   0.50    0.50    --    0.00 -82.00  60.00   98
  4  ω     72.00 117.00   0.50    0.50    --   95.80 -61.00-120.00   90
  5  ω    159.00 184.00   0.50    0.50    --   95.80  77.00   0.00   50
  6  ω     79.00 118.00   0.50    0.50    --   95.80  77.00   0.00   78
  7  ω     40.00 107.00   0.50    0.50    --   95.80 -30.00 120.00  134
  8  ω     76.00 177.00   0.50    0.50    --   95.80  45.00  90.00  202
  9  ω     67.00 119.00   0.50    0.50    --   95.80 -15.00  90.00  104
 10  ω    109.00 135.00   0.50    0.50    --   95.80  30.00 120.00   52
 11  ω    136.00 170.00   0.50    0.50    --   95.80  30.00 120.00   68
 12  ω      6.00  47.00   0.50    0.50    --   95.80 -61.00-120.00   82
 13  ω     83.00 185.00   0.50    0.50    --   95.80  45.00  60.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB 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      0.1078642000
_diffrn_orient_matrix_UB_12      -0.0928234000
_diffrn_orient_matrix_UB_13      -0.0121843000
_diffrn_orient_matrix_UB_21      0.1002706000
_diffrn_orient_matrix_UB_22      0.0172105000
_diffrn_orient_matrix_UB_23      0.0732094000
_diffrn_orient_matrix_UB_31      -0.1447172000
_diffrn_orient_matrix_UB_32      -0.0573478000
_diffrn_orient_matrix_UB_33      0.0417218000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                3699
_reflns_number_total             3718
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1522 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(5)
_refine_ls_extinction_coef       0.0071(4)
_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   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.051
_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)+(0.0377P)²+0.3577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0621
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C18(H18),
 C19(H19)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.39801(6) 0.28203(3) 0.75039(2) 0.02258(12) Uani 1 1 d . . . . .
O1 O 0.2574(2) 0.33898(9) 0.78126(7) 0.0335(3) Uani 1 1 d . . . . .
O2 O 0.5540(2) 0.26337(9) 0.79321(7) 0.0313(3) Uani 1 1 d . . . . .
O17 O 0.67324(16) 0.23122(8) 0.64658(7) 0.0250(3) Uani 1 1 d . . . . .
N1 N 0.46328(19) 0.34438(10) 0.67461(7) 0.0174(3) Uani 1 1 d . . . . .
N2 N 0.8030(2) 0.26011(11) 0.46736(9) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.3388(2) 0.42007(12) 0.64690(9) 0.0207(3) Uani 1 1 d . . . . .
H1A H 0.289149 0.456111 0.689364 0.025 Uiso 1 1 calc R U . . .
H1B H 0.237668 0.389392 0.620523 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4320(2) 0.48823(11) 0.59583(9) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.5380(2) 0.44024(11) 0.53641(9) 0.0178(3) Uani 1 1 d . . . . .
H3A H 0.600180 0.489199 0.506177 0.021 Uiso 1 1 calc R U . . .
H3B H 0.456741 0.403602 0.503673 0.021 Uiso 1 1 calc R U . . .
C4 C 0.6766(2) 0.37200(11) 0.57117(8) 0.0176(3) Uani 1 1 d . . . . .
C5 C 0.6011(2) 0.30676(11) 0.63249(9) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.8341(2) 0.42753(12) 0.60964(9) 0.0194(3) Uani 1 1 d . . . . .
H6A H 0.787526 0.458244 0.655077 0.023 Uiso 1 1 calc R U . . .
H6B H 0.926692 0.380614 0.624724 0.023 Uiso 1 1 calc R U . . .
C7 C 0.9212(2) 0.50345(12) 0.56233(9) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.8986(2) 0.59997(12) 0.57958(10) 0.0259(4) Uani 1 1 d . . . . .
H8 H 0.829904 0.617486 0.621669 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9755(3) 0.67128(14) 0.53587(12) 0.0331(4) Uani 1 1 d . . . . .
H9 H 0.960177 0.736903 0.548512 0.040 Uiso 1 1 calc R U . . .
C10 C 1.0744(3) 0.64635(14) 0.47397(11) 0.0329(4) Uani 1 1 d . . . . .
H10 H 1.124570 0.694793 0.443391 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0996(3) 0.55083(14) 0.45695(10) 0.0287(4) Uani 1 1 d . . . . .
H11 H 1.168764 0.533684 0.414904 0.034 Uiso 1 1 calc R U . . .
C12 C 1.0248(2) 0.47966(13) 0.50068(10) 0.0231(3) Uani 1 1 d . . . . .
H12 H 1.044169 0.414156 0.488627 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7483(2) 0.30787(11) 0.51344(9) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.3070(2) 0.17368(11) 0.71856(9) 0.0203(3) Uani 1 1 d . . . . .
C15 C 0.1267(2) 0.16904(12) 0.69929(9) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.051964 0.223868 0.703938 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0578(2) 0.08306(13) 0.67319(10) 0.0254(4) Uani 1 1 d . . . . .
H16 H -0.064988 0.079413 0.659675 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1657(2) 0.00190(12) 0.66643(9) 0.0220(3) Uani 1 1 d . . . . .
C18 C 0.4171(2) 0.09349(11) 0.71340(8) 0.0204(3) Uani 1 1 d . . . . .
H18 H 0.539779 0.097177 0.727198 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3453(2) 0.00836(12) 0.68788(9) 0.0205(3) Uani 1 1 d . . . . .
H19 H 0.419424 -0.046897 0.684846 0.025 Uiso 1 1 calc R U . . .
C20 C 0.0970(3) -0.09164(12) 0.63614(10) 0.0280(4) Uani 1 1 d . . . . .
H20A H 0.176695 -0.113891 0.596648 0.042 Uiso 1 1 calc R U . . .
H20B H -0.023931 -0.082387 0.616295 0.042 Uiso 1 1 calc R U . . .
H20C H 0.093567 -0.139550 0.675734 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4118(3) 0.58282(12) 0.60134(10) 0.0242(3) Uani 1 1 d . . . . .
H21A H 0.343(3) 0.6101(14) 0.6393(11) 0.021(5) Uiso 1 1 d . . . . .
H21B H 0.464(3) 0.6290(17) 0.5644(13) 0.033(6) Uiso 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 O1 1.4298(14) . ?
S1 O2 1.4222(14) . ?
S1 N1 1.6952(14) . ?
S1 C14 1.7535(17) . ?
O17 C5 1.2101(19) . ?
N1 C1 1.493(2) . ?
N1 C5 1.383(2) . ?
N2 C13 1.142(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.497(2) . ?
C2 C3 1.493(2) . ?
C2 C21 1.331(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(2) . ?
C4 C5 1.542(2) . ?
C4 C6 1.570(2) . ?
C4 C13 1.475(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.509(2) . ?
C7 C8 1.392(2) . ?
C7 C12 1.397(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C14 C15 1.392(3) . ?
C14 C18 1.391(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C17 C19 1.398(2) . ?
C17 C20 1.505(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(2) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.94(2) . ?
C21 H21B 1.01(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 104.02(7) . . ?
O1 S1 C14 108.82(8) . . ?
O2 S1 O1 119.30(8) . . ?
O2 S1 N1 107.42(8) . . ?
O2 S1 C14 109.77(8) . . ?
N1 S1 C14 106.70(7) . . ?
C1 N1 S1 117.09(11) . . ?
C5 N1 S1 117.70(11) . . ?
C5 N1 C1 123.07(13) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.52(13) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C3 C2 C1 113.98(13) . . ?
C21 C2 C1 122.00(16) . . ?
C21 C2 C3 123.90(16) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C2 C3 C4 109.79(12) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 C5 114.40(13) . . ?
C3 C4 C6 112.28(13) . . ?
C5 C4 C6 104.21(12) . . ?
C13 C4 C3 109.19(13) . . ?
C13 C4 C5 106.54(12) . . ?
C13 C4 C6 109.97(14) . . ?
O17 C5 N1 123.01(15) . . ?
O17 C5 C4 120.16(15) . . ?
N1 C5 C4 116.41(13) . . ?
C4 C6 H6A 108.6 . . ?
C4 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C4 114.64(13) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C8 C7 C6 119.92(15) . . ?
C8 C7 C12 118.41(16) . . ?
C12 C7 C6 121.67(15) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.82(17) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.94(18) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.68(17) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.56(18) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.57(17) . . ?
C11 C12 H12 119.7 . . ?
N2 C13 C4 178.15(17) . . ?
C15 C14 S1 119.78(13) . . ?
C18 C14 S1 119.07(13) . . ?
C18 C14 C15 121.14(16) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.93(16) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.15(16) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C19 118.49(16) . . ?
C16 C17 C20 122.58(16) . . ?
C19 C17 C20 118.92(16) . . ?
C14 C18 H18 120.5 . . ?
C19 C18 C14 118.93(16) . . ?
C19 C18 H18 120.5 . . ?
C17 C19 H19 119.3 . . ?
C18 C19 C17 121.34(16) . . ?
C18 C19 H19 119.3 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 H21A 121.2(12) . . ?
C2 C21 H21B 122.7(13) . . ?
H21A C21 H21B 116.0(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C1 C2 162.85(11) . . . . ?
S1 N1 C5 O17 1.6(2) . . . . ?
S1 N1 C5 C4 -171.00(11) . . . . ?
S1 C14 C15 C16 179.05(13) . . . . ?
S1 C14 C18 C19 -179.62(11) . . . . ?
O1 S1 N1 C1 -16.41(13) . . . . ?
O1 S1 N1 C5 179.67(12) . . . . ?
O1 S1 C14 C15 24.69(15) . . . . ?
O1 S1 C14 C18 -155.00(13) . . . . ?
O2 S1 N1 C1 -143.78(12) . . . . ?
O2 S1 N1 C5 52.29(13) . . . . ?
O2 S1 C14 C15 156.91(13) . . . . ?
O2 S1 C14 C18 -22.78(15) . . . . ?
N1 S1 C14 C15 -86.98(14) . . . . ?
N1 S1 C14 C18 93.32(14) . . . . ?
N1 C1 C2 C3 49.35(18) . . . . ?
N1 C1 C2 C21 -134.34(16) . . . . ?
C1 N1 C5 O17 -161.34(15) . . . . ?
C1 N1 C5 C4 26.1(2) . . . . ?
C1 C2 C3 C4 -56.87(17) . . . . ?
C2 C3 C4 C5 46.70(17) . . . . ?
C2 C3 C4 C6 -71.80(17) . . . . ?
C2 C3 C4 C13 165.96(13) . . . . ?
C3 C4 C5 O17 155.29(15) . . . . ?
C3 C4 C5 N1 -31.93(19) . . . . ?
C3 C4 C6 C7 -50.59(18) . . . . ?
C4 C6 C7 C8 110.64(17) . . . . ?
C4 C6 C7 C12 -69.1(2) . . . . ?
C5 N1 C1 C2 -34.2(2) . . . . ?
C5 C4 C6 C7 -174.94(14) . . . . ?
C6 C4 C5 O17 -81.73(17) . . . . ?
C6 C4 C5 N1 91.05(15) . . . . ?
C6 C7 C8 C9 -178.93(16) . . . . ?
C6 C7 C12 C11 178.29(15) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C7 C12 C11 -1.5(2) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C13 C4 C5 O17 34.5(2) . . . . ?
C13 C4 C5 N1 -152.67(14) . . . . ?
C13 C4 C6 C7 71.20(17) . . . . ?
C14 S1 N1 C1 98.56(12) . . . . ?
C14 S1 N1 C5 -65.37(13) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C14 C18 C19 C17 0.8(2) . . . . ?
C15 C14 C18 C19 0.7(2) . . . . ?
C15 C16 C17 C19 1.1(2) . . . . ?
C15 C16 C17 C20 -178.06(16) . . . . ?
C16 C17 C19 C18 -1.7(2) . . . . ?
C18 C14 C15 C16 -1.3(2) . . . . ?
C20 C17 C19 C18 177.50(15) . . . . ?
C21 C2 C3 C4 126.90(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 9.064
_oxdiff_exptl_absorpt_empirical_full_min 0.570
