# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_21
_database_code_depnum_ccdc_archive 'CCDC 2480959'
loop_
_audit_author_name
_audit_author_address
lc-tjp
;HIE
China
;
_audit_update_record             
;
2025-08-17 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_audit_creation_date             2025-05-15
_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 H21 N O4 S'
_chemical_formula_sum            'C21 H21 N O4 S'
_chemical_formula_weight         383.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'CH O N S Cl'
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      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                   14.37285(12)
_cell_length_b                   15.50755(14)
_cell_length_c                   8.02703(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.2915(7)
_cell_angle_gamma                90
_cell_volume                     1778.35(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11479
_cell_measurement_temperature    108(13)
_cell_measurement_theta_max      72.7890
_cell_measurement_theta_min      4.1810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.14
_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  0.0164
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13707
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        65.046
_diffrn_reflns_theta_max         65.046
_diffrn_reflns_theta_min         4.208
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  65.00   0.50    0.05    --   62.53-125.00-180.00   52
  2  ω     28.00  53.00   0.50    0.05    --   62.53-127.00  15.00   50
  3  ω     40.00  65.00   0.50    0.05    --   74.54-127.00  15.00   50
  4  ω     37.00  89.00   0.50    0.05    --   71.24-127.00  15.00  104
  5  ω     48.00  77.00   0.50    0.05    --   62.53-125.00  90.00   58
  6  ω     61.00  86.00   0.50    0.05    --   71.24-125.00 150.00   50
  7  ω     26.00  75.00   0.50    0.05    --   62.53-125.00   0.00   98
  8  ω     59.00  85.00   0.50    0.05    --   71.24-125.00  60.00   52
  9  ω     34.00  74.00   0.50    0.05    --   62.53-125.00 -60.00   80
 10  ω     50.00  85.00   0.50    0.05    --   71.24-125.00 -90.00   70
 11  ω     29.00  74.00   0.50    0.05    --   62.53-125.00-120.00   90
 12  ω     34.00  87.00   0.50    0.05    --   71.24-125.00-180.00  106
 13  ω     40.00  90.00   0.50    0.05    --   74.54-125.00  30.00  100
 14  ω     46.00  90.00   0.50    0.05    --   74.54-125.00  60.00   88
 15  ω     54.00  90.00   0.50    0.05    --   74.54-125.00  90.00   72
 16  ω     39.00  90.00   0.50    0.05    --   74.54-125.00 150.00  102
 17  ω     57.00  90.00   0.50    0.05    --   74.54-125.00 120.00   66
 18  ω     72.00 115.00   0.50    0.05    --   74.54  15.00 120.00   86
 19  ω     73.00  98.00   0.50    0.05    --   62.53  15.00  30.00   50
 20  ω     59.00  84.00   0.50    0.05    --   62.53  15.00 -30.00   50
 21  ω     63.00  96.00   0.50    0.05    --   62.53  15.00 -60.00   66
 22  ω     72.00 103.00   0.50    0.05    --   62.53  15.00-120.00   62
 23  ω     75.00 100.00   0.50    0.05    --   74.54  15.00-180.00   50
 24  ω     55.00 103.00   0.50    0.05    --   62.53  15.00-180.00   96
 25  ω     73.00  99.00   0.50    0.05    --   71.24  15.00-150.00   52
 26  ω     73.00 111.00   0.50    0.05    --   74.54  15.00 -30.00   76
 27  ω     72.00 101.00   0.50    0.05    --   74.54  15.00  60.00   58
 28  ω     70.00 106.00   0.50    0.05    --   71.24  15.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170549000
_diffrn_orient_matrix_UB_12      -0.0576268000
_diffrn_orient_matrix_UB_13      0.1500057000
_diffrn_orient_matrix_UB_21      0.0210540000
_diffrn_orient_matrix_UB_22      -0.0806218000
_diffrn_orient_matrix_UB_23      -0.1014498000
_diffrn_orient_matrix_UB_31      0.1044199000
_diffrn_orient_matrix_UB_32      0.0068372000
_diffrn_orient_matrix_UB_33      0.0668147000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2897
_reflns_number_total             2967
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.024
_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)+(0.0439P)²+1.2062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.14707(2) 0.41026(2) 0.52589(4) 0.01592(12) Uani 1 1 d . . . . .
O1 O 0.18299(8) 0.70729(7) 0.76533(15) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.09436(8) 0.60574(7) 0.87123(14) 0.0229(3) Uani 1 1 d . . . . .
O3 O 0.05177(7) 0.38133(7) 0.48702(14) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.20099(8) 0.37029(7) 0.66738(13) 0.0210(2) Uani 1 1 d . . . . .
N1 N 0.29919(8) 0.56697(8) 0.65360(15) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.46244(11) 0.61445(9) 0.52306(19) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.54605(11) 0.63139(10) 0.4550(2) 0.0230(3) Uani 1 1 d . . . . .
H2 H 0.603996 0.621261 0.521012 0.028 Uiso 1 1 calc R U . . .
C3 C 0.54621(11) 0.66259(10) 0.2935(2) 0.0250(4) Uani 1 1 d . . . . .
H3 H 0.603750 0.672334 0.248520 0.030 Uiso 1 1 calc R U . . .
C4 C 0.46200(11) 0.67956(10) 0.1976(2) 0.0228(3) Uani 1 1 d . . . . .
H4 H 0.461549 0.702097 0.087486 0.027 Uiso 1 1 calc R U . . .
C5 C 0.37839(11) 0.66344(9) 0.26347(19) 0.0189(3) Uani 1 1 d . . . . .
H5 H 0.320805 0.676452 0.198608 0.023 Uiso 1 1 calc R U . . .
C6 C 0.37753(10) 0.62836(9) 0.42362(19) 0.0167(3) Uani 1 1 d . . . . .
C7 C 0.28574(10) 0.61456(9) 0.49535(18) 0.0154(3) Uani 1 1 d . . . . .
H7 H 0.259998 0.672603 0.519390 0.018 Uiso 1 1 calc R U . . .
C8 C 0.20517(10) 0.56141(9) 0.39687(18) 0.0155(3) Uani 1 1 d . . . . .
H8 H 0.163959 0.600929 0.323133 0.019 Uiso 1 1 calc R U . . .
C9 C 0.46609(11) 0.58547(10) 0.7035(2) 0.0205(3) Uani 1 1 d . . . . .
H9A H 0.516075 0.617626 0.771891 0.025 Uiso 1 1 calc R U . . .
H9B H 0.482119 0.523397 0.710682 0.025 Uiso 1 1 calc R U . . .
C10 C 0.37370(11) 0.59987(10) 0.77462(19) 0.0187(3) Uani 1 1 d . . . . .
H10A H 0.373604 0.569142 0.882704 0.022 Uiso 1 1 calc R U . . .
H10B H 0.364266 0.662131 0.794273 0.022 Uiso 1 1 calc R U . . .
C11 C 0.20722(10) 0.55451(10) 0.70670(18) 0.0168(3) Uani 1 1 d . . . . .
H11 H 0.209474 0.505529 0.788075 0.020 Uiso 1 1 calc R U . . .
C12 C 0.15041(10) 0.52702(9) 0.54133(18) 0.0157(3) Uani 1 1 d . . . . .
H12 H 0.085709 0.551540 0.532466 0.019 Uiso 1 1 calc R U . . .
C13 C 0.23262(10) 0.48458(10) 0.29514(18) 0.0160(3) Uani 1 1 d . . . . .
C14 C 0.20684(10) 0.40396(9) 0.34798(18) 0.0159(3) Uani 1 1 d . . . . .
C15 C 0.22411(10) 0.32735(10) 0.26668(18) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.204436 0.273420 0.306678 0.022 Uiso 1 1 calc R U . . .
C16 C 0.27096(11) 0.33257(10) 0.12554(19) 0.0203(3) Uani 1 1 d . . . . .
H16 H 0.286066 0.281491 0.068946 0.024 Uiso 1 1 calc R U . . .
C17 C 0.29597(11) 0.41268(10) 0.06645(19) 0.0206(3) Uani 1 1 d . . . . .
H17 H 0.327085 0.415757 -0.031868 0.025 Uiso 1 1 calc R U . . .
C18 C 0.27634(11) 0.48806(10) 0.14836(18) 0.0189(3) Uani 1 1 d . . . . .
H18 H 0.292657 0.542226 0.104542 0.023 Uiso 1 1 calc R U . . .
C19 C 0.16171(11) 0.63275(10) 0.78186(18) 0.0186(3) Uani 1 1 d . . . . .
C20 C 0.03967(12) 0.67271(11) 0.9440(2) 0.0282(4) Uani 1 1 d . . . . .
H20A H 0.003318 0.706353 0.854406 0.034 Uiso 1 1 calc R U . . .
H20B H 0.081512 0.712581 1.013312 0.034 Uiso 1 1 calc R U . . .
C21 C -0.02508(12) 0.62746(13) 1.0503(2) 0.0315(4) Uani 1 1 d . . . . .
H21A H -0.066124 0.588360 0.980126 0.047 Uiso 1 1 calc R U . . .
H21B H -0.063119 0.670208 1.102026 0.047 Uiso 1 1 calc R U . . .
H21C H 0.011818 0.594308 1.138152 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4427(11) . ?
S1 O4 1.4427(11) . ?
S1 C12 1.8152(14) . ?
S1 C14 1.7481(15) . ?
O1 C19 1.2067(19) . ?
O2 C19 1.3339(18) . ?
O2 C20 1.4622(19) . ?
N1 C7 1.4634(18) . ?
N1 C10 1.4570(19) . ?
N1 C11 1.4458(18) . ?
C1 C2 1.399(2) . ?
C1 C6 1.400(2) . ?
C1 C9 1.512(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(2) . ?
C6 C7 1.511(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.564(2) . ?
C8 H8 1.0000 . ?
C8 C12 1.5648(19) . ?
C8 C13 1.521(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.540(2) . ?
C11 C19 1.533(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.384(2) . ?
C13 C18 1.396(2) . ?
C14 C15 1.391(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.504(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 116.87(7) . . ?
O3 S1 C12 110.02(7) . . ?
O3 S1 C14 110.24(7) . . ?
O4 S1 C12 111.52(7) . . ?
O4 S1 C14 110.45(7) . . ?
C14 S1 C12 95.73(7) . . ?
C19 O2 C20 116.45(12) . . ?
C10 N1 C7 114.82(11) . . ?
C11 N1 C7 106.57(11) . . ?
C11 N1 C10 118.64(12) . . ?
C2 C1 C6 118.75(14) . . ?
C2 C1 C9 119.28(14) . . ?
C6 C1 C9 121.91(14) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.43(15) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.69(15) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.62(15) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.07(15) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 120.25(13) . . ?
C5 C6 C1 119.31(14) . . ?
C5 C6 C7 120.12(13) . . ?
N1 C7 C6 111.36(12) . . ?
N1 C7 H7 107.6 . . ?
N1 C7 C8 101.14(11) . . ?
C6 C7 H7 107.6 . . ?
C6 C7 C8 120.74(12) . . ?
C8 C7 H7 107.6 . . ?
C7 C8 H8 109.5 . . ?
C7 C8 C12 102.11(11) . . ?
C12 C8 H8 109.5 . . ?
C13 C8 C7 117.59(12) . . ?
C13 C8 H8 109.5 . . ?
C13 C8 C12 108.18(11) . . ?
C1 C9 H9A 109.2 . . ?
C1 C9 H9B 109.2 . . ?
C1 C9 C10 112.13(13) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N1 C10 C9 107.87(12) . . ?
N1 C10 H10A 110.1 . . ?
N1 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N1 C11 H11 109.2 . . ?
N1 C11 C12 101.44(11) . . ?
N1 C11 C19 116.97(12) . . ?
C12 C11 H11 109.2 . . ?
C19 C11 H11 109.2 . . ?
C19 C11 C12 110.46(12) . . ?
S1 C12 H12 110.9 . . ?
C8 C12 S1 107.52(9) . . ?
C8 C12 H12 110.9 . . ?
C11 C12 S1 110.03(10) . . ?
C11 C12 C8 106.39(11) . . ?
C11 C12 H12 110.9 . . ?
C14 C13 C8 116.70(13) . . ?
C14 C13 C18 117.01(13) . . ?
C18 C13 C8 126.17(13) . . ?
C13 C14 S1 111.84(11) . . ?
C13 C14 C15 124.08(14) . . ?
C15 C14 S1 124.06(12) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.56(14) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.93(14) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.21(14) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.13(14) . . ?
C17 C18 H18 119.9 . . ?
O1 C19 O2 124.58(14) . . ?
O1 C19 C11 126.20(14) . . ?
O2 C19 C11 109.22(12) . . ?
O2 C20 H20A 110.4 . . ?
O2 C20 H20B 110.4 . . ?
O2 C20 C21 106.77(14) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C14 C15 C16 178.94(11) . . . . ?
O3 S1 C12 C8 -115.48(10) . . . . ?
O3 S1 C12 C11 129.05(10) . . . . ?
O3 S1 C14 C13 114.83(11) . . . . ?
O3 S1 C14 C15 -63.51(14) . . . . ?
O4 S1 C12 C8 113.16(10) . . . . ?
O4 S1 C12 C11 -2.30(12) . . . . ?
O4 S1 C14 C13 -114.50(11) . . . . ?
O4 S1 C14 C15 67.16(14) . . . . ?
N1 C7 C8 C12 30.54(13) . . . . ?
N1 C7 C8 C13 -87.64(14) . . . . ?
N1 C11 C12 S1 93.95(11) . . . . ?
N1 C11 C12 C8 -22.23(14) . . . . ?
N1 C11 C19 O1 19.2(2) . . . . ?
N1 C11 C19 O2 -160.27(12) . . . . ?
C1 C2 C3 C4 1.6(2) . . . . ?
C1 C6 C7 N1 -14.12(18) . . . . ?
C1 C6 C7 C8 -132.40(14) . . . . ?
C1 C9 C10 N1 47.47(16) . . . . ?
C2 C1 C6 C5 -3.8(2) . . . . ?
C2 C1 C6 C7 -177.29(13) . . . . ?
C2 C1 C9 C10 160.05(13) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C4 C5 C6 C1 4.1(2) . . . . ?
C4 C5 C6 C7 177.64(13) . . . . ?
C5 C6 C7 N1 172.41(12) . . . . ?
C5 C6 C7 C8 54.12(19) . . . . ?
C6 C1 C2 C3 1.0(2) . . . . ?
C6 C1 C9 C10 -17.25(19) . . . . ?
C6 C7 C8 C12 153.84(12) . . . . ?
C6 C7 C8 C13 35.66(18) . . . . ?
C7 N1 C10 C9 -66.58(15) . . . . ?
C7 N1 C11 C12 44.32(13) . . . . ?
C7 N1 C11 C19 -75.89(15) . . . . ?
C7 C8 C12 S1 -123.15(10) . . . . ?
C7 C8 C12 C11 -5.29(14) . . . . ?
C7 C8 C13 C14 113.96(15) . . . . ?
C7 C8 C13 C18 -70.06(19) . . . . ?
C8 C13 C14 S1 -0.19(17) . . . . ?
C8 C13 C14 C15 178.15(13) . . . . ?
C8 C13 C18 C17 -178.86(14) . . . . ?
C9 C1 C2 C3 -176.40(14) . . . . ?
C9 C1 C6 C5 173.55(13) . . . . ?
C9 C1 C6 C7 0.0(2) . . . . ?
C10 N1 C7 C6 48.78(16) . . . . ?
C10 N1 C7 C8 178.30(11) . . . . ?
C10 N1 C11 C12 175.73(12) . . . . ?
C10 N1 C11 C19 55.52(17) . . . . ?
C11 N1 C7 C6 -177.71(11) . . . . ?
C11 N1 C7 C8 -48.19(13) . . . . ?
C11 N1 C10 C9 165.79(12) . . . . ?
C12 S1 C14 C13 1.03(12) . . . . ?
C12 S1 C14 C15 -177.32(13) . . . . ?
C12 C8 C13 C14 -0.92(17) . . . . ?
C12 C8 C13 C18 175.05(13) . . . . ?
C12 C11 C19 O1 -96.13(18) . . . . ?
C12 C11 C19 O2 84.43(14) . . . . ?
C13 C8 C12 S1 1.54(14) . . . . ?
C13 C8 C12 C11 119.39(12) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C14 S1 C12 C8 -1.49(11) . . . . ?
C14 S1 C12 C11 -116.96(10) . . . . ?
C14 C13 C18 C17 -2.9(2) . . . . ?
C14 C15 C16 C17 -2.3(2) . . . . ?
C15 C16 C17 C18 1.2(2) . . . . ?
C16 C17 C18 C13 1.5(2) . . . . ?
C18 C13 C14 S1 -176.55(11) . . . . ?
C18 C13 C14 C15 1.8(2) . . . . ?
C19 O2 C20 C21 -175.03(13) . . . . ?
C19 C11 C12 S1 -141.34(10) . . . . ?
C19 C11 C12 C8 102.48(13) . . . . ?
C20 O2 C19 O1 4.1(2) . . . . ?
C20 O2 C19 C11 -176.49(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 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.804
