# 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_mo_xl_csys_117_1_300k_a
_database_code_depnum_ccdc_archive 'CCDC 2529297'
loop_
_audit_author_name
_audit_author_address
'Yang meng'
;School of Chemistry Sichuan University
China
;
_audit_update_record             
;
2026-02-06 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 N2 O6 S'
_chemical_formula_sum            'C20 H22 N2 O6 S'
_chemical_formula_weight         418.45
_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/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                   11.1774(10)
_cell_length_b                   7.4574(7)
_cell_length_c                   23.2800(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.084(3)
_cell_angle_gamma                90
_cell_volume                     1939.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3096
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.264
_cell_measurement_theta_min      2.574
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1562 before and 0.0969 after correction.
The Ratio of minimum to maximum transmission is 0.5392.
The λ/2 correction factor is Not present.
;
_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    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         2.482
_diffrn_ambient_temperature      292.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-IICCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2567
_reflns_number_total             3402
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      1.078
_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)+(0.1049P)²+1.7724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2301
_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:
 C3(H3), C5(H5), C14(H14), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B), C13(H13A,H13B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C15(H15), C16(H16), C21(H21)
2.d X=CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.43235(9) 0.15030(15) 0.66752(4) 0.0409(4) Uani 1 1 d . . . . .
O1 O 0.3940(3) -0.0200(4) 0.64643(15) 0.0575(9) Uani 1 1 d . . . . .
O2 O 0.4645(3) 0.1740(5) 0.72664(13) 0.0556(9) Uani 1 1 d . . . . .
O3 O 0.0270(4) 0.6798(7) 0.5430(2) 0.0920(14) Uani 1 1 d . . . . .
C4 C 0.7281(5) 0.0402(6) 0.52037(19) 0.0543(12) Uani 1 1 d . . . . .
H4A H 0.6854 -0.0629 0.5104 0.065 Uiso 1 1 calc R U . . .
H4B H 0.8067 0.0535 0.5093 0.065 Uiso 1 1 calc R U . . .
O5 O 0.6405(3) 0.5674(4) 0.50976(13) 0.0550(9) Uani 1 1 d . . . . .
O6 O 0.7669(3) 0.0819(4) 0.69820(14) 0.0545(9) Uani 1 1 d . . . . .
N1 N 0.5469(3) 0.2077(4) 0.63099(13) 0.0333(8) Uani 1 1 d . . . . .
C1 C 0.9246(5) 0.6215(7) 0.7532(2) 0.0671(15) Uani 1 1 d . . . . .
H1A H 1.0022 0.5864 0.7408 0.101 Uiso 1 1 calc R U . . .
H1B H 0.9230 0.6140 0.7943 0.101 Uiso 1 1 calc R U . . .
H1C H 0.9083 0.7425 0.7413 0.101 Uiso 1 1 calc R U . . .
C2 C 0.8310(4) 0.4985(6) 0.72687(18) 0.0418(10) Uani 1 1 d . . . . .
H2A H 0.7531 0.5356 0.7395 0.050 Uiso 1 1 calc R U . . .
H2B H 0.8456 0.3779 0.7411 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8279(3) 0.4947(5) 0.66159(17) 0.0353(9) Uani 1 1 d . . . . .
H3 H 0.9101 0.4731 0.6500 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7495(3) 0.3386(5) 0.63583(16) 0.0303(8) Uani 1 1 d . . . . .
C5 C 0.6151(3) 0.3710(5) 0.64833(16) 0.0314(8) Uani 1 1 d . . . . .
H5 H 0.6046 0.3995 0.6889 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3195(3) 0.3087(6) 0.64937(17) 0.0391(10) Uani 1 1 d . . . . .
C7 C 0.3196(4) 0.4740(6) 0.67602(19) 0.0468(11) Uani 1 1 d . . . . .
H7 H 0.3721 0.4966 0.7071 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2416(4) 0.6058(7) 0.6564(2) 0.0524(12) Uani 1 1 d . . . . .
H8 H 0.2414 0.7185 0.6734 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1640(4) 0.5659(6) 0.61075(19) 0.0455(11) Uani 1 1 d . . . . .
N10 N 0.0847(4) 0.7100(7) 0.5877(2) 0.0629(12) Uani 1 1 d . . . . .
O11 O 0.0829(5) 0.8508(6) 0.6137(3) 0.1025(16) Uani 1 1 d . . . . .
C12 C 0.7891(4) 0.6754(5) 0.6354(2) 0.0434(10) Uani 1 1 d . . . . .
H12A H 0.8143 0.6819 0.5960 0.052 Uiso 1 1 calc R U . . .
H12B H 0.8282 0.7719 0.6569 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6513(4) 0.7003(5) 0.6365(2) 0.0436(10) Uani 1 1 d . . . . .
H13A H 0.6274 0.7157 0.6758 0.052 Uiso 1 1 calc R U . . .
H13B H 0.6281 0.8071 0.6150 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5877(4) 0.5351(5) 0.60970(17) 0.0381(9) Uani 1 1 d . . . . .
H14 H 0.5017 0.5543 0.6027 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1593(4) 0.4012(7) 0.58553(19) 0.0499(11) Uani 1 1 d . . . . .
H15 H 0.1041 0.3779 0.5556 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2364(4) 0.2710(6) 0.60474(18) 0.0447(10) Uani 1 1 d . . . . .
H16 H 0.2337 0.1575 0.5882 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5499(4) 0.1558(6) 0.56977(16) 0.0390(10) Uani 1 1 d . . . . .
H17A H 0.4990 0.2353 0.5468 0.047 Uiso 1 1 calc R U . . .
H17B H 0.5202 0.0344 0.5648 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6774(4) 0.1672(5) 0.55012(16) 0.0384(9) Uani 1 1 d . . . . .
C19 C 0.7404(4) 0.3388(5) 0.56884(17) 0.0358(9) Uani 1 1 d . . . . .
H19 H 0.8180 0.3548 0.5512 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6524(4) 0.4930(5) 0.55513(17) 0.0391(10) Uani 1 1 d . . . . .
C21 C 0.8006(4) 0.1652(5) 0.65843(17) 0.0360(9) Uani 1 1 d . . . . .
H21 H 0.8651 0.1181 0.6393 0.043 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 1.422(3) . ?
S1 O2 1.421(3) . ?
S1 N1 1.620(3) . ?
S1 C6 1.768(4) . ?
O3 N10 1.225(6) . ?
C4 H4A 0.9300 . ?
C4 H4B 0.9300 . ?
C4 C18 1.314(6) . ?
O5 C20 1.197(5) . ?
O6 C21 1.187(5) . ?
N1 C5 1.485(5) . ?
N1 C17 1.479(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.505(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.519(6) . ?
C3 H3 0.9800 . ?
C3 C22 1.563(5) . ?
C3 C12 1.535(5) . ?
C22 C5 1.560(5) . ?
C22 C19 1.559(5) . ?
C22 C21 1.501(5) . ?
C5 H5 0.9800 . ?
C5 C14 1.542(5) . ?
C6 C7 1.380(6) . ?
C6 C16 1.397(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(7) . ?
C9 N10 1.481(6) . ?
C9 C15 1.361(6) . ?
N10 O11 1.213(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.553(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.543(6) . ?
C14 H14 0.9800 . ?
C14 C20 1.517(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(7) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.514(6) . ?
C18 C19 1.517(6) . ?
C19 H19 0.9800 . ?
C19 C20 1.540(6) . ?
C21 H21 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
O1 S1 N1 106.77(18) . . ?
O1 S1 C6 108.1(2) . . ?
O2 S1 O1 120.5(2) . . ?
O2 S1 N1 107.38(18) . . ?
O2 S1 C6 107.5(2) . . ?
N1 S1 C6 105.59(18) . . ?
H4A C4 H4B 120.0 . . ?
C18 C4 H4A 120.0 . . ?
C18 C4 H4B 120.0 . . ?
C5 N1 S1 118.8(2) . . ?
C17 N1 S1 118.9(3) . . ?
C17 N1 C5 116.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.2(4) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3 106.9 . . ?
C2 C3 C22 112.9(3) . . ?
C2 C3 C12 112.1(3) . . ?
C22 C3 H3 106.9 . . ?
C12 C3 H3 106.9 . . ?
C12 C3 C22 110.8(3) . . ?
C5 C22 C3 110.1(3) . . ?
C19 C22 C3 113.5(3) . . ?
C19 C22 C5 99.1(3) . . ?
C21 C22 C3 107.9(3) . . ?
C21 C22 C5 115.1(3) . . ?
C21 C22 C19 111.2(3) . . ?
N1 C5 C22 108.1(3) . . ?
N1 C5 H5 111.2 . . ?
N1 C5 C14 113.8(3) . . ?
C22 C5 H5 111.2 . . ?
C14 C5 C22 100.7(3) . . ?
C14 C5 H5 111.2 . . ?
C7 C6 S1 120.0(3) . . ?
C7 C6 C16 120.3(4) . . ?
C16 C6 S1 119.5(3) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 N10 118.3(4) . . ?
C15 C9 C8 122.7(4) . . ?
C15 C9 N10 119.0(4) . . ?
O3 N10 C9 117.7(5) . . ?
O11 N10 O3 124.5(5) . . ?
O11 N10 C9 117.8(5) . . ?
C3 C12 H12A 109.3 . . ?
C3 C12 H12B 109.3 . . ?
C3 C12 C13 111.4(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.9(3) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C5 C14 C13 108.6(3) . . ?
C5 C14 H14 112.7 . . ?
C13 C14 H14 112.7 . . ?
C20 C14 C5 103.5(3) . . ?
C20 C14 C13 106.1(3) . . ?
C20 C14 H14 112.7 . . ?
C9 C15 H15 120.4 . . ?
C9 C15 C16 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C6 C16 H16 120.1 . . ?
C15 C16 C6 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
N1 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
N1 C17 C18 109.4(3) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C4 C18 C17 123.2(4) . . ?
C4 C18 C19 123.7(4) . . ?
C17 C18 C19 113.1(3) . . ?
C22 C19 H19 113.1 . . ?
C18 C19 C22 107.4(3) . . ?
C18 C19 H19 113.1 . . ?
C18 C19 C20 106.5(3) . . ?
C20 C19 C22 103.0(3) . . ?
C20 C19 H19 113.1 . . ?
O5 C20 C14 127.0(4) . . ?
O5 C20 C19 125.4(4) . . ?
C14 C20 C19 107.5(3) . . ?
O6 C21 C22 126.6(4) . . ?
O6 C21 H21 116.7 . . ?
C22 C21 H21 116.7 . . ?

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 C5 C22 146.2(3) . . . . ?
S1 N1 C5 C14 -102.8(3) . . . . ?
S1 N1 C17 C18 -161.5(3) . . . . ?
S1 C6 C7 C8 171.2(3) . . . . ?
S1 C6 C16 C15 -171.4(3) . . . . ?
O1 S1 N1 C5 -172.9(3) . . . . ?
O1 S1 N1 C17 34.7(3) . . . . ?
O1 S1 C6 C7 164.4(3) . . . . ?
O1 S1 C6 C16 -20.8(4) . . . . ?
O2 S1 N1 C5 -42.3(3) . . . . ?
O2 S1 N1 C17 165.3(3) . . . . ?
O2 S1 C6 C7 32.8(4) . . . . ?
O2 S1 C6 C16 -152.4(3) . . . . ?
C4 C18 C19 C22 -115.9(4) . . . . ?
C4 C18 C19 C20 134.2(4) . . . . ?
N1 S1 C6 C7 -81.6(4) . . . . ?
N1 S1 C6 C16 93.2(4) . . . . ?
N1 C5 C14 C13 172.9(3) . . . . ?
N1 C5 C14 C20 -74.6(4) . . . . ?
N1 C17 C18 C4 133.2(4) . . . . ?
N1 C17 C18 C19 -46.1(4) . . . . ?
C1 C2 C3 C22 168.1(4) . . . . ?
C1 C2 C3 C12 -65.9(5) . . . . ?
C2 C3 C22 C5 67.1(4) . . . . ?
C2 C3 C22 C19 177.2(3) . . . . ?
C2 C3 C22 C21 -59.2(4) . . . . ?
C2 C3 C12 C13 -78.7(4) . . . . ?
C3 C22 C5 N1 -171.7(3) . . . . ?
C3 C22 C5 C14 68.7(4) . . . . ?
C3 C22 C19 C18 172.2(3) . . . . ?
C3 C22 C19 C20 -75.7(4) . . . . ?
C3 C22 C21 O6 97.2(5) . . . . ?
C3 C12 C13 C14 -51.4(5) . . . . ?
C22 C3 C12 C13 48.5(4) . . . . ?
C22 C5 C14 C13 -71.6(4) . . . . ?
C22 C5 C14 C20 40.8(4) . . . . ?
C22 C19 C20 O5 161.7(4) . . . . ?
C22 C19 C20 C14 -16.7(4) . . . . ?
C5 N1 C17 C18 45.5(4) . . . . ?
C5 C22 C19 C18 -71.2(3) . . . . ?
C5 C22 C19 C20 41.0(3) . . . . ?
C5 C22 C21 O6 -26.1(5) . . . . ?
C5 C14 C20 O5 166.7(4) . . . . ?
C5 C14 C20 C19 -15.0(4) . . . . ?
C6 S1 N1 C5 72.2(3) . . . . ?
C6 S1 N1 C17 -80.2(3) . . . . ?
C6 C7 C8 C9 1.0(7) . . . . ?
C7 C6 C16 C15 3.4(6) . . . . ?
C7 C8 C9 N10 -176.8(4) . . . . ?
C7 C8 C9 C15 1.7(7) . . . . ?
C8 C9 N10 O3 171.2(5) . . . . ?
C8 C9 N10 O11 -7.6(7) . . . . ?
C8 C9 C15 C16 -1.9(7) . . . . ?
C9 C15 C16 C6 -0.6(7) . . . . ?
N10 C9 C15 C16 176.6(4) . . . . ?
C12 C3 C22 C5 -59.6(4) . . . . ?
C12 C3 C22 C19 50.4(4) . . . . ?
C12 C3 C22 C21 174.0(3) . . . . ?
C12 C13 C14 C5 65.5(4) . . . . ?
C12 C13 C14 C20 -45.3(4) . . . . ?
C13 C14 C20 O5 -79.0(5) . . . . ?
C13 C14 C20 C19 99.3(4) . . . . ?
C15 C9 N10 O3 -7.4(6) . . . . ?
C15 C9 N10 O11 173.8(5) . . . . ?
C16 C6 C7 C8 -3.5(6) . . . . ?
C17 N1 C5 C22 -60.8(4) . . . . ?
C17 N1 C5 C14 50.2(4) . . . . ?
C17 C18 C19 C22 63.5(4) . . . . ?
C17 C18 C19 C20 -46.4(4) . . . . ?
C18 C19 C20 O5 -85.4(5) . . . . ?
C18 C19 C20 C14 96.2(4) . . . . ?
C19 C22 C5 N1 69.1(3) . . . . ?
C19 C22 C5 C14 -50.5(3) . . . . ?
C19 C22 C21 O6 -137.7(4) . . . . ?
C21 C22 C5 N1 -49.5(4) . . . . ?
C21 C22 C5 C14 -169.1(3) . . . . ?
C21 C22 C19 C18 50.4(4) . . . . ?
C21 C22 C19 C20 162.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
