# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_2351
_database_code_depnum_ccdc_archive 'CCDC 2181644'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;Nanjing University of Technology
China
;
_audit_update_record             
;
2022-06-24 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-05-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H30 N2 O5 S'
_chemical_formula_sum            'C21 H30 N2 O5 S'
_chemical_formula_weight         422.53
_chemical_absolute_configuration ad
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8685(5)
_cell_length_b                   7.1800(3)
_cell_length_c                   13.3562(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.954(4)
_cell_angle_gamma                90
_cell_volume                     1109.19(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2376
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.3190
_cell_measurement_theta_min      3.4030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83314
_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 light colourless'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4918
_diffrn_reflns_point_group_measured_fraction_full 0.622
_diffrn_reflns_point_group_measured_fraction_max 0.603
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.524
_diffrn_reflns_theta_min         3.395
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  58.00   0.50    0.50    --   42.30 -57.00 150.00   80
  2  ω     80.00 105.00   0.50    0.50    --   42.30  77.00-180.00   50
  3  ω    -18.00  73.00   0.50    0.50    --   42.30 -57.00-120.00  182
  4  ω     92.00 131.00   0.50    0.50    --   42.30  77.00  60.00   78
  5  ω     86.00 126.00   0.50    0.50    --   42.30  77.00   0.00   80
  6  ω    -38.00  15.00   0.50    0.50    --   42.30 -57.00 150.00  106
  7  ω     30.00 145.00   0.50    0.50    --  101.60 -82.00 150.00  230
  8  ω     76.00 144.00   0.50    0.50    --  101.60 -82.00-180.00  136
  9  ω     35.00  61.00   0.50    0.50    --  101.60 -82.00-180.00   52
 10  ω     27.00 184.00   0.50    0.50    --  101.60 -12.00  30.00  314
 11  ω     42.00 140.00   0.50    0.50    --  101.60 -38.00 -60.00  196
 12  ω    110.00 138.00   0.50    0.50    --  101.60 -38.00 150.00   56
 13  ω     93.00 119.00   0.50    0.50    --  101.60 -82.00  90.00   52
 14  ω     57.00 101.00   0.50    0.50    --  101.60 -38.00 150.00   88
;
_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      -0.1152653000
_diffrn_orient_matrix_UB_12      -0.0208822000
_diffrn_orient_matrix_UB_13      -0.0795429000
_diffrn_orient_matrix_UB_21      -0.0652147000
_diffrn_orient_matrix_UB_22      -0.0082469000
_diffrn_orient_matrix_UB_23      0.0874137000
_diffrn_orient_matrix_UB_31      -0.0139921000
_diffrn_orient_matrix_UB_32      0.2135707000
_diffrn_orient_matrix_UB_33      -0.0045530000
_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         0.148
_reflns_Friedel_fraction_full    0.183
_reflns_Friedel_fraction_max     0.170
_reflns_number_gt                2386
_reflns_number_total             2610
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2610
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.072
_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)+(0.0443P)²+0.1907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C16(H16), C17(H17), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C21(H21A,H21B,H21C)
;
_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 0.44771(6) 0.02720(11) 0.23300(5) 0.03519(18) Uani 1 1 d . . . . .
O1 O 0.4007(2) -0.1568(4) 0.21911(19) 0.0498(6) Uani 1 1 d . . . . .
O2 O 0.53017(17) 0.0746(4) 0.32378(14) 0.0429(6) Uani 1 1 d . . . . .
O3 O 0.79521(17) 0.4113(4) 0.04983(14) 0.0393(5) Uani 1 1 d . . . . .
O4 O 0.60673(17) 0.6632(3) 0.11095(14) 0.0345(5) Uani 1 1 d . . . . .
O5 O 0.74109(15) 0.5481(3) 0.24431(13) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.50709(19) 0.0517(4) 0.13180(17) 0.0331(6) Uani 1 1 d . . . . .
H1 H 0.497884 -0.028859 0.082998 0.040 Uiso 1 1 calc R U . . .
N2 N 0.57107(19) 0.2086(4) 0.13236(16) 0.0279(5) Uani 1 1 d . . . . .
C1 C 0.6433(2) 0.2145(5) 0.07314(19) 0.0268(6) Uani 1 1 d . . . . .
C2 C 0.7120(2) 0.3882(5) 0.08661(19) 0.0287(6) Uani 1 1 d . . . . .
C3 C 0.6772(2) 0.5478(5) 0.14961(19) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.7376(2) 0.7170(5) 0.3072(2) 0.0296(6) Uani 1 1 d . . . . .
H4 H 0.659255 0.768860 0.292454 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8211(2) 0.8559(5) 0.2778(2) 0.0333(6) Uani 1 1 d . . . . .
H5A H 0.791321 0.895243 0.207306 0.040 Uiso 1 1 calc R U . . .
H5B H 0.894795 0.794882 0.281090 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8405(2) 1.0277(5) 0.3470(2) 0.0354(6) Uani 1 1 d . . . . .
H6 H 0.766953 1.094059 0.339326 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8795(2) 0.9628(5) 0.4579(2) 0.0390(7) Uani 1 1 d . . . . .
H7A H 0.889622 1.070002 0.503195 0.047 Uiso 1 1 calc R U . . .
H7B H 0.953473 0.900006 0.466908 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7915(3) 0.8307(5) 0.4868(2) 0.0383(7) Uani 1 1 d . . . . .
H8A H 0.718475 0.895375 0.480135 0.046 Uiso 1 1 calc R U . . .
H8B H 0.818054 0.794033 0.558119 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7727(2) 0.6564(5) 0.4195(2) 0.0327(6) Uani 1 1 d . . . . .
H9 H 0.847521 0.593317 0.428757 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6870(2) 0.5156(5) 0.4486(2) 0.0365(7) Uani 1 1 d . . . . .
H10 H 0.670192 0.421740 0.394060 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5725(3) 0.6030(5) 0.4566(2) 0.0408(8) Uani 1 1 d . . . . .
H11A H 0.585383 0.689305 0.512900 0.061 Uiso 1 1 calc R U . . .
H11B H 0.520375 0.507201 0.467950 0.061 Uiso 1 1 calc R U . . .
H11C H 0.539642 0.667596 0.393919 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7405(3) 0.4145(6) 0.5486(2) 0.0519(9) Uani 1 1 d . . . . .
H12A H 0.811143 0.355369 0.542330 0.078 Uiso 1 1 calc R U . . .
H12B H 0.687503 0.322113 0.562341 0.078 Uiso 1 1 calc R U . . .
H12C H 0.756567 0.502612 0.604105 0.078 Uiso 1 1 calc R U . . .
C13 C 0.9277(3) 1.1573(6) 0.3154(3) 0.0464(8) Uani 1 1 d . . . . .
H13A H 0.935795 1.267966 0.356802 0.070 Uiso 1 1 calc R U . . .
H13B H 0.901344 1.190295 0.244378 0.070 Uiso 1 1 calc R U . . .
H13C H 1.001164 1.095640 0.325212 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6674(2) 0.0695(5) 0.0009(2) 0.0334(7) Uani 1 1 d . . . . .
H14A H 0.646223 -0.050603 0.022381 0.050 Uiso 1 1 calc R U . . .
H14B H 0.748236 0.070241 0.000844 0.050 Uiso 1 1 calc R U . . .
H14C H 0.623116 0.095515 -0.067111 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3359(2) 0.1910(5) 0.2141(2) 0.0306(6) Uani 1 1 d . . . . .
C16 C 0.3560(2) 0.3629(5) 0.2616(2) 0.0342(7) Uani 1 1 d . . . . .
H16 H 0.429108 0.393050 0.300112 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2664(2) 0.4893(5) 0.2512(2) 0.0382(8) Uani 1 1 d . . . . .
H17 H 0.279691 0.604606 0.283342 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1569(3) 0.4469(6) 0.1934(3) 0.0446(8) Uani 1 1 d . . . . .
C19 C 0.1394(3) 0.2735(6) 0.1466(3) 0.0501(10) Uani 1 1 d . . . . .
H19 H 0.066487 0.243323 0.107655 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2271(2) 0.1452(5) 0.1563(2) 0.0417(8) Uani 1 1 d . . . . .
H20 H 0.213730 0.029458 0.124702 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0613(3) 0.5878(8) 0.1812(5) 0.0823(15) Uani 1 1 d . . . . .
H21A H 0.077775 0.674010 0.237539 0.123 Uiso 1 1 calc R U . . .
H21B H -0.010388 0.525298 0.180525 0.123 Uiso 1 1 calc R U . . .
H21C H 0.055370 0.654004 0.117818 0.123 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 O1 1.430(3) . ?
S1 O2 1.418(2) . ?
S1 N1 1.668(2) . ?
S1 C15 1.749(3) . ?
O3 C2 1.209(3) . ?
O4 C3 1.208(4) . ?
O5 C3 1.321(3) . ?
O5 C4 1.481(4) . ?
N1 H1 0.8600 . ?
N1 N2 1.358(4) . ?
N2 C1 1.291(3) . ?
C1 C2 1.478(4) . ?
C1 C14 1.490(4) . ?
C2 C3 1.532(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.519(4) . ?
C4 C9 1.527(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.527(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.523(4) . ?
C6 C13 1.520(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.528(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.544(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.522(4) . ?
C10 C12 1.528(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.384(5) . ?
C15 C20 1.387(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(4) . ?
C18 C19 1.388(6) . ?
C18 C21 1.502(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(5) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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 102.46(14) . . ?
O1 S1 C15 109.96(15) . . ?
O2 S1 O1 120.47(16) . . ?
O2 S1 N1 109.36(12) . . ?
O2 S1 C15 108.54(14) . . ?
N1 S1 C15 104.88(13) . . ?
C3 O5 C4 117.5(2) . . ?
S1 N1 H1 122.6 . . ?
N2 N1 S1 114.87(19) . . ?
N2 N1 H1 122.6 . . ?
C1 N2 N1 118.1(3) . . ?
N2 C1 C2 112.1(3) . . ?
N2 C1 C14 128.6(3) . . ?
C2 C1 C14 119.2(2) . . ?
O3 C2 C1 123.0(3) . . ?
O3 C2 C3 117.8(3) . . ?
C1 C2 C3 119.3(2) . . ?
O4 C3 O5 127.0(3) . . ?
O4 C3 C2 121.6(2) . . ?
O5 C3 C2 111.1(2) . . ?
O5 C4 H4 110.1 . . ?
O5 C4 C5 106.7(2) . . ?
O5 C4 C9 106.7(2) . . ?
C5 C4 H4 110.1 . . ?
C5 C4 C9 113.0(2) . . ?
C9 C4 H4 110.1 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 113.1(2) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6 108.6 . . ?
C7 C6 C5 108.3(3) . . ?
C7 C6 H6 108.6 . . ?
C13 C6 C5 110.3(2) . . ?
C13 C6 H6 108.6 . . ?
C13 C6 C7 112.3(2) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.2(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C7 C8 C9 112.3(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C4 C9 C8 108.4(3) . . ?
C4 C9 H9 107.2 . . ?
C4 C9 C10 112.6(2) . . ?
C8 C9 H9 107.2 . . ?
C8 C9 C10 113.9(2) . . ?
C10 C9 H9 107.2 . . ?
C9 C10 H10 107.4 . . ?
C11 C10 C9 113.4(3) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 109.7(2) . . ?
C12 C10 C9 111.3(3) . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 S1 119.1(2) . . ?
C16 C15 C20 120.6(3) . . ?
C20 C15 S1 120.2(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C21 120.2(4) . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 C21 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 H20 120.5 . . ?
C19 C20 C15 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 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 N1 N2 C1 162.0(2) . . . . ?
S1 C15 C16 C17 -176.7(2) . . . . ?
S1 C15 C20 C19 177.0(2) . . . . ?
O1 S1 N1 N2 -172.4(2) . . . . ?
O1 S1 C15 C16 154.3(2) . . . . ?
O1 S1 C15 C20 -22.6(3) . . . . ?
O2 S1 N1 N2 -43.5(2) . . . . ?
O2 S1 C15 C16 20.6(3) . . . . ?
O2 S1 C15 C20 -156.3(2) . . . . ?
O3 C2 C3 O4 92.9(3) . . . . ?
O3 C2 C3 O5 -81.3(3) . . . . ?
O5 C4 C5 C6 -171.8(2) . . . . ?
O5 C4 C9 C8 169.9(2) . . . . ?
O5 C4 C9 C10 -63.1(3) . . . . ?
N1 S1 C15 C16 -96.2(2) . . . . ?
N1 S1 C15 C20 86.9(3) . . . . ?
N1 N2 C1 C2 -176.4(2) . . . . ?
N1 N2 C1 C14 0.5(4) . . . . ?
N2 C1 C2 O3 169.3(3) . . . . ?
N2 C1 C2 C3 -10.8(4) . . . . ?
C1 C2 C3 O4 -87.0(3) . . . . ?
C1 C2 C3 O5 98.8(3) . . . . ?
C3 O5 C4 C5 -82.4(3) . . . . ?
C3 O5 C4 C9 156.4(2) . . . . ?
C4 O5 C3 O4 -7.9(4) . . . . ?
C4 O5 C3 C2 166.0(2) . . . . ?
C4 C5 C6 C7 54.9(3) . . . . ?
C4 C5 C6 C13 178.1(3) . . . . ?
C4 C9 C10 C11 -72.7(3) . . . . ?
C4 C9 C10 C12 163.0(3) . . . . ?
C5 C4 C9 C8 52.8(3) . . . . ?
C5 C4 C9 C10 179.8(3) . . . . ?
C5 C6 C7 C8 -57.1(3) . . . . ?
C6 C7 C8 C9 60.0(4) . . . . ?
C7 C8 C9 C4 -55.7(3) . . . . ?
C7 C8 C9 C10 178.1(2) . . . . ?
C8 C9 C10 C11 51.3(3) . . . . ?
C8 C9 C10 C12 -72.9(4) . . . . ?
C9 C4 C5 C6 -54.7(3) . . . . ?
C13 C6 C7 C8 -179.1(3) . . . . ?
C14 C1 C2 O3 -7.9(4) . . . . ?
C14 C1 C2 C3 172.0(2) . . . . ?
C15 S1 N1 N2 72.8(2) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C21 -178.7(4) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 C15 -0.3(5) . . . . ?
C20 C15 C16 C17 0.1(4) . . . . ?
C21 C18 C19 C20 179.1(4) . . . . ?

_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.713
