# 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 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2335225'
loop_
_audit_author_name
_audit_author_address
'Zujia Lu'
;South China Normal University
China
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H11 N O4 S'
_chemical_formula_sum            'C11 H11 N O4 S'
_chemical_formula_weight         253.27
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6259(6)
_cell_length_b                   22.2673(17)
_cell_length_c                   12.9983(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.158(3)
_cell_angle_gamma                90
_cell_volume                     2205.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    149.81
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8118.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27057
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.626
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_temperature      149.81
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4287
_reflns_number_total             5094
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.025
_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)+(0.0382P)²+1.7927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0984
_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:
 C9(H9A,H9B), C10(H10A,H10B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C12(H12), C13(H13), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C)
;
_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 0.82242(5) 0.62483(2) 0.14262(3) 0.01382(11) Uani 1 1 d . . . . .
O1 O 0.90949(16) 0.67749(6) 0.18105(9) 0.0193(3) Uani 1 1 d . . . . .
O2 O 0.84907(16) 0.56905(6) 0.19476(9) 0.0198(3) Uani 1 1 d . . . . .
O3 O 0.60605(17) 0.74443(5) 0.13771(11) 0.0244(3) Uani 1 1 d . . . . .
O4 O 0.50548(17) 0.54167(5) 0.11743(9) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.60451(17) 0.63953(6) 0.14608(10) 0.0134(3) Uani 1 1 d . . . . .
C1 C 0.8456(2) 0.55946(8) -0.03294(13) 0.0185(3) Uani 1 1 d . . . . .
H1 H 0.815221 0.525547 0.007013 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8770(2) 0.55355(8) -0.13695(14) 0.0205(4) Uani 1 1 d . . . . .
H2 H 0.867913 0.515019 -0.168060 0.025 Uiso 1 1 calc R U . . .
C3 C 0.9217(2) 0.60279(8) -0.19694(13) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.9560(3) 0.59556(9) -0.30910(14) 0.0257(4) Uani 1 1 d . . . . .
H4A H 1.025846 0.559216 -0.319109 0.039 Uiso 1 1 calc R U . . .
H4B H 1.020528 0.630598 -0.333196 0.039 Uiso 1 1 calc R U . . .
H4C H 0.844164 0.592133 -0.348285 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9338(2) 0.65914(8) -0.15007(14) 0.0208(4) Uani 1 1 d . . . . .
H5 H 0.964171 0.693102 -0.189887 0.025 Uiso 1 1 calc R U . . .
C6 C 0.9022(2) 0.66640(8) -0.04668(14) 0.0191(4) Uani 1 1 d . . . . .
H6 H 0.909472 0.705007 -0.015712 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8594(2) 0.61614(7) 0.01140(12) 0.0136(3) Uani 1 1 d . . . . .
C8 C 0.5266(2) 0.69819(7) 0.14399(13) 0.0162(3) Uani 1 1 d . . . . .
C9 C 0.3310(2) 0.68980(8) 0.14770(14) 0.0196(4) Uani 1 1 d . . . . .
H9A H 0.271287 0.708453 0.086773 0.023 Uiso 1 1 calc R U . . .
H9B H 0.285991 0.708533 0.210526 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2987(2) 0.62228(8) 0.14844(13) 0.0179(3) Uani 1 1 d . . . . .
H10A H 0.248534 0.609795 0.214257 0.021 Uiso 1 1 calc R U . . .
H10B H 0.216089 0.610721 0.091249 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4749(2) 0.59330(7) 0.13562(12) 0.0150(3) Uani 1 1 d . . . . .
S2 S 0.53763(5) 0.63315(2) 0.42757(3) 0.01240(10) Uani 1 1 d . . . . .
O5 O 0.48455(16) 0.69087(5) 0.38976(9) 0.0183(3) Uani 1 1 d . . . . .
O6 O 0.47763(15) 0.58056(5) 0.37434(9) 0.0171(3) Uani 1 1 d . . . . .
O7 O 0.82028(17) 0.73475(5) 0.43134(10) 0.0217(3) Uani 1 1 d . . . . .
O8 O 0.79764(16) 0.52910(5) 0.44724(10) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.76020(17) 0.63204(6) 0.42388(11) 0.0124(3) Uani 1 1 d . . . . .
C12 C 0.4877(2) 0.67918(7) 0.61820(13) 0.0177(3) Uani 1 1 d . . . . .
H12 H 0.501810 0.717586 0.587800 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4564(2) 0.67384(8) 0.72211(13) 0.0197(4) Uani 1 1 d . . . . .
H13 H 0.448725 0.708981 0.763149 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4360(2) 0.61750(8) 0.76733(13) 0.0157(3) Uani 1 1 d . . . . .
C15 C 0.4022(2) 0.61221(8) 0.88040(13) 0.0218(4) Uani 1 1 d . . . . .
H15A H 0.502924 0.628246 0.920652 0.033 Uiso 1 1 calc R U . . .
H15B H 0.385162 0.569890 0.898106 0.033 Uiso 1 1 calc R U . . .
H15C H 0.296692 0.635070 0.896021 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4459(2) 0.56620(8) 0.70600(13) 0.0180(3) Uani 1 1 d . . . . .
H16 H 0.431296 0.527749 0.736137 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4768(2) 0.57050(7) 0.60210(13) 0.0163(3) Uani 1 1 d . . . . .
H17 H 0.483359 0.535416 0.560834 0.020 Uiso 1 1 calc R U . . .
C18 C 0.4980(2) 0.62716(7) 0.55909(12) 0.0122(3) Uani 1 1 d . . . . .
C19 C 0.8602(2) 0.57752(7) 0.43251(12) 0.0140(3) Uani 1 1 d . . . . .
C20 C 1.0506(2) 0.59363(8) 0.42314(13) 0.0163(3) Uani 1 1 d . . . . .
H20A H 1.095609 0.577857 0.357997 0.020 Uiso 1 1 calc R U . . .
H20B H 1.121917 0.576724 0.481394 0.020 Uiso 1 1 calc R U . . .
C21 C 1.0581(2) 0.66233(8) 0.42461(14) 0.0179(3) Uani 1 1 d . . . . .
H21A H 1.125394 0.676622 0.486456 0.022 Uiso 1 1 calc R U . . .
H21B H 1.115229 0.677554 0.362650 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8704(2) 0.68386(7) 0.42625(12) 0.0144(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4284(12) . ?
S1 O2 1.4258(12) . ?
S1 N1 1.6960(14) . ?
S1 C7 1.7501(17) . ?
O3 C8 1.199(2) . ?
O4 C11 1.198(2) . ?
N1 C8 1.435(2) . ?
N1 C11 1.430(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(2) . ?
C1 C7 1.390(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(2) . ?
C3 C4 1.500(2) . ?
C3 C5 1.396(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(2) . ?
C8 C9 1.506(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.506(2) . ?
S2 O5 1.4291(12) . ?
S2 O6 1.4268(12) . ?
S2 N2 1.6999(14) . ?
S2 C18 1.7523(16) . ?
O7 C22 1.198(2) . ?
O8 C19 1.197(2) . ?
N2 C19 1.436(2) . ?
N2 C22 1.427(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C12 C18 1.394(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(2) . ?
C14 C15 1.506(2) . ?
C14 C16 1.397(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(2) . ?
C19 C20 1.505(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.531(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(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 105.98(7) . . ?
O1 S1 C7 109.98(8) . . ?
O2 S1 O1 119.53(8) . . ?
O2 S1 N1 106.13(7) . . ?
O2 S1 C7 109.97(8) . . ?
N1 S1 C7 103.96(7) . . ?
C8 N1 S1 125.48(11) . . ?
C11 N1 S1 122.22(11) . . ?
C11 N1 C8 111.68(13) . . ?
C2 C1 H1 120.8 . . ?
C2 C1 C7 118.46(16) . . ?
C7 C1 H1 120.8 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.65(16) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 120.95(16) . . ?
C2 C3 C5 118.42(16) . . ?
C5 C3 C4 120.64(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5 119.4 . . ?
C6 C5 C3 121.18(16) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.98(15) . . ?
C7 C6 H6 120.5 . . ?
C1 C7 S1 119.47(13) . . ?
C1 C7 C6 121.31(15) . . ?
C6 C7 S1 119.22(13) . . ?
O3 C8 N1 124.99(16) . . ?
O3 C8 C9 127.75(16) . . ?
N1 C8 C9 107.23(14) . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C8 C9 C10 106.47(14) . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 C9 106.06(13) . . ?
C11 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
O4 C11 N1 124.76(15) . . ?
O4 C11 C10 127.90(15) . . ?
N1 C11 C10 107.31(14) . . ?
O5 S2 N2 105.87(7) . . ?
O5 S2 C18 110.30(7) . . ?
O6 S2 O5 119.33(7) . . ?
O6 S2 N2 106.06(7) . . ?
O6 S2 C18 110.28(7) . . ?
N2 S2 C18 103.63(7) . . ?
C19 N2 S2 122.55(11) . . ?
C22 N2 S2 125.13(11) . . ?
C22 N2 C19 111.80(13) . . ?
C13 C12 H12 120.6 . . ?
C13 C12 C18 118.79(15) . . ?
C18 C12 H12 120.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.89(15) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 120.45(15) . . ?
C16 C14 C13 119.01(15) . . ?
C16 C14 C15 120.54(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16 119.5 . . ?
C17 C16 C14 121.06(15) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.79(15) . . ?
C18 C17 H17 120.6 . . ?
C12 C18 S2 119.33(12) . . ?
C17 C18 S2 119.20(12) . . ?
C17 C18 C12 121.47(15) . . ?
O8 C19 N2 124.06(15) . . ?
O8 C19 C20 128.26(15) . . ?
N2 C19 C20 107.65(13) . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
C19 C20 C21 105.84(13) . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
C20 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 C20 106.41(13) . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
O7 C22 N2 125.23(15) . . ?
O7 C22 C21 127.25(15) . . ?
N2 C22 C21 107.49(13) . . ?

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 C8 O3 1.4(2) . . . . ?
S1 N1 C8 C9 179.62(11) . . . . ?
S1 N1 C11 O4 -4.8(2) . . . . ?
S1 N1 C11 C10 176.85(11) . . . . ?
O1 S1 N1 C8 24.20(15) . . . . ?
O1 S1 N1 C11 -165.62(12) . . . . ?
O1 S1 C7 C1 156.35(13) . . . . ?
O1 S1 C7 C6 -23.72(16) . . . . ?
O2 S1 N1 C8 152.26(13) . . . . ?
O2 S1 N1 C11 -37.56(14) . . . . ?
O2 S1 C7 C1 22.71(16) . . . . ?
O2 S1 C7 C6 -157.36(13) . . . . ?
O3 C8 C9 C10 176.31(17) . . . . ?
N1 S1 C7 C1 -90.55(14) . . . . ?
N1 S1 C7 C6 89.38(14) . . . . ?
N1 C8 C9 C10 -1.87(18) . . . . ?
C1 C2 C3 C4 179.74(17) . . . . ?
C1 C2 C3 C5 -0.3(3) . . . . ?
C2 C1 C7 S1 -179.43(13) . . . . ?
C2 C1 C7 C6 0.6(3) . . . . ?
C2 C3 C5 C6 -0.1(3) . . . . ?
C3 C5 C6 C7 0.7(3) . . . . ?
C4 C3 C5 C6 179.91(17) . . . . ?
C5 C6 C7 S1 179.09(14) . . . . ?
C5 C6 C7 C1 -1.0(3) . . . . ?
C7 S1 N1 C8 -91.75(14) . . . . ?
C7 S1 N1 C11 78.44(14) . . . . ?
C7 C1 C2 C3 0.0(3) . . . . ?
C8 N1 C11 O4 166.59(16) . . . . ?
C8 N1 C11 C10 -11.75(18) . . . . ?
C8 C9 C10 C11 -4.91(18) . . . . ?
C9 C10 C11 O4 -168.30(16) . . . . ?
C9 C10 C11 N1 9.96(17) . . . . ?
C11 N1 C8 O3 -169.69(16) . . . . ?
C11 N1 C8 C9 8.55(18) . . . . ?
S2 N2 C19 O8 -3.3(2) . . . . ?
S2 N2 C19 C20 178.47(11) . . . . ?
S2 N2 C22 O7 0.2(2) . . . . ?
S2 N2 C22 C21 178.39(11) . . . . ?
O5 S2 N2 C19 -164.92(12) . . . . ?
O5 S2 N2 C22 24.08(15) . . . . ?
O5 S2 C18 C12 -23.66(16) . . . . ?
O5 S2 C18 C17 156.08(13) . . . . ?
O6 S2 N2 C19 -37.19(14) . . . . ?
O6 S2 N2 C22 151.81(13) . . . . ?
O6 S2 C18 C12 -157.57(13) . . . . ?
O6 S2 C18 C17 22.17(16) . . . . ?
O8 C19 C20 C21 -169.88(17) . . . . ?
N2 S2 C18 C12 89.28(14) . . . . ?
N2 S2 C18 C17 -90.98(14) . . . . ?
N2 C19 C20 C21 8.27(17) . . . . ?
C12 C13 C14 C15 179.92(17) . . . . ?
C12 C13 C14 C16 -0.6(3) . . . . ?
C13 C12 C18 S2 -179.95(13) . . . . ?
C13 C12 C18 C17 0.3(3) . . . . ?
C13 C14 C16 C17 0.5(3) . . . . ?
C14 C16 C17 C18 0.0(3) . . . . ?
C15 C14 C16 C17 179.98(16) . . . . ?
C16 C17 C18 S2 179.85(13) . . . . ?
C16 C17 C18 C12 -0.4(3) . . . . ?
C18 S2 N2 C19 78.97(14) . . . . ?
C18 S2 N2 C22 -92.03(14) . . . . ?
C18 C12 C13 C14 0.2(3) . . . . ?
C19 N2 C22 O7 -171.68(16) . . . . ?
C19 N2 C22 C21 6.55(18) . . . . ?
C19 C20 C21 C22 -4.40(17) . . . . ?
C20 C21 C22 O7 177.15(16) . . . . ?
C20 C21 C22 N2 -1.04(17) . . . . ?
C22 N2 C19 O8 168.79(15) . . . . ?
C22 N2 C19 C20 -9.45(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
