# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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. 
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data_715sxr_0m
_database_code_depnum_ccdc_archive 'CCDC 2431861'
_audit_update_record             
;
2025-03-17 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N2 O5 S2'
_chemical_formula_sum            'C22 H18 N2 O5 S2'
_chemical_formula_weight         454.50
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1552(3)
_cell_length_b                   12.8785(4)
_cell_length_c                   17.7820(5)
_cell_angle_alpha                74.8370(10)
_cell_angle_beta                 76.3120(10)
_cell_angle_gamma                70.8890(10)
_cell_volume                     2091.65(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7279
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.360
_cell_measurement_theta_min      2.338
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.7972.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24715
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                6119
_reflns_number_total             8510
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.027
_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)+(0.0398P)²+1.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29a,H29b), C15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C32(H32), C2(H2), C14(H14), C44(H44), C41(H41), C34(H34), C18(H18),
 C24(H24), C6(H6), C19(H19), C3(H3), C8(H8), C5(H5), C28(H28), C42(H42),
 C12(H12), C25(H25), C26(H26), C43(H43), C27(H27), C35(H35), C20(H20), C4(H4),
 C11(H11), C9(H9), C38(H38), C10(H10), C22(H22), C21(H21), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.22286(7) 1.08108(5) 0.62389(4) 0.02470(16) Uani 1 1 d . . . . .
S4 S 0.33226(7) 0.35709(5) 0.77757(4) 0.02786(16) Uani 1 1 d . . . . .
S2 S -0.33720(7) 0.91287(6) 0.74684(4) 0.02733(16) Uani 1 1 d . . . . .
S3 S 0.42657(7) 0.55686(5) 0.68804(4) 0.02680(16) Uani 1 1 d . . . . .
O3 O -0.2961(2) 1.16227(15) 0.67210(10) 0.0307(4) Uani 1 1 d . . . . .
O6 O 0.29904(19) 0.57652(15) 0.65927(10) 0.0333(4) Uani 1 1 d . . . . .
O5 O -0.3071(2) 0.79535(15) 0.75356(11) 0.0355(5) Uani 1 1 d . . . . .
O2 O -0.08299(19) 1.07755(16) 0.58263(10) 0.0335(4) Uani 1 1 d . . . . .
O8 O 0.3542(2) 0.32057(16) 0.70550(11) 0.0374(5) Uani 1 1 d . . . . .
O7 O 0.4507(2) 0.64215(15) 0.71590(10) 0.0350(5) Uani 1 1 d . . . . .
O1 O 0.14045(19) 0.83707(17) 0.74657(10) 0.0351(5) Uani 1 1 d . . . . .
O4 O -0.46189(19) 0.98766(16) 0.71882(10) 0.0335(4) Uani 1 1 d . . . . .
O10 O 0.77055(19) 0.30046(16) 0.82563(10) 0.0337(5) Uani 1 1 d . . . . .
O9 O 0.3702(2) 0.27826(15) 0.84749(11) 0.0368(5) Uani 1 1 d . . . . .
N1 N -0.2023(2) 0.95120(17) 0.68258(12) 0.0248(5) Uani 1 1 d . . . . .
N3 N 0.4293(2) 0.44800(17) 0.76495(11) 0.0250(5) Uani 1 1 d . . . . .
C31 C 0.5458(3) 0.4170(2) 0.80728(14) 0.0256(6) Uani 1 1 d . . . . .
N4 N 0.3625(3) 0.4102(2) 0.99973(14) 0.0478(7) Uani 1 1 d . . . . .
C39 C 0.5740(3) 0.5098(2) 0.61751(14) 0.0253(6) Uani 1 1 d . . . . .
C13 C -0.0608(3) 0.8817(2) 0.69065(15) 0.0264(6) Uani 1 1 d . . . . .
C1 C -0.3288(3) 1.0928(2) 0.55539(14) 0.0245(6) Uani 1 1 d . . . . .
C40 C 0.5776(3) 0.4268(2) 0.57968(15) 0.0311(6) Uani 1 1 d . . . . .
H40 H 0.501728 0.394050 0.592546 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6611(3) 0.3381(2) 0.78510(14) 0.0262(6) Uani 1 1 d . . . . .
H32 H 0.666611 0.308008 0.740661 0.031 Uiso 1 1 calc R U . . .
C2 C -0.4692(3) 1.1567(2) 0.56580(15) 0.0284(6) Uani 1 1 d . . . . .
H2 H -0.510554 1.186687 0.612207 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0762(3) 0.7723(2) 0.59834(16) 0.0305(6) Uani 1 1 d . . . . .
C23 C 0.1552(3) 0.4361(2) 0.79744(15) 0.0268(6) Uani 1 1 d . . . . .
N2 N -0.1442(3) 0.7483(2) 0.56743(17) 0.0511(7) Uani 1 1 d . . . . .
C14 C 0.0028(3) 0.8949(2) 0.74301(15) 0.0306(6) Uani 1 1 d . . . . .
H14 H -0.047542 0.944672 0.777978 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4348(3) 0.4393(2) 0.94432(16) 0.0326(6) Uani 1 1 d . . . . .
C44 C 0.6829(3) 0.5581(2) 0.59972(15) 0.0326(6) Uani 1 1 d . . . . .
H44 H 0.679853 0.614146 0.626355 0.039 Uiso 1 1 calc R U . . .
C7 C -0.3293(3) 0.9375(2) 0.83849(15) 0.0287(6) Uani 1 1 d . . . . .
C29 C 0.5284(3) 0.4772(2) 0.87259(15) 0.0326(6) Uani 1 1 d . . . . .
H29A H 0.622307 0.464712 0.885979 0.039 Uiso 1 1 calc R U . . .
H29B H 0.488987 0.558728 0.853663 0.039 Uiso 1 1 calc R U . . .
C41 C 0.6922(3) 0.3928(2) 0.52346(15) 0.0335(7) Uani 1 1 d . . . . .
H41 H 0.695852 0.335964 0.497409 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1821(3) 0.8079(2) 0.82064(15) 0.0304(6) Uani 1 1 d . . . . .
C34 C 0.9433(3) 0.2594(2) 0.70801(17) 0.0376(7) Uani 1 1 d . . . . .
H34 H 0.880339 0.309449 0.673847 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3116(3) 0.8170(2) 0.82358(16) 0.0322(6) Uani 1 1 d . . . . .
H18 H 0.369182 0.844212 0.777041 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0701(3) 0.4647(3) 0.74119(17) 0.0371(7) Uani 1 1 d . . . . .
H24 H 0.107280 0.444835 0.690977 0.045 Uiso 1 1 calc R U . . .
C6 C -0.2665(3) 1.0471(2) 0.48853(14) 0.0310(6) Uani 1 1 d . . . . .
H6 H -0.170933 1.002360 0.482774 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3563(3) 0.7856(2) 0.89619(17) 0.0384(7) Uani 1 1 d . . . . .
H19 H 0.446233 0.790345 0.899250 0.046 Uiso 1 1 calc R U . . .
C3 C -0.5475(3) 1.1758(2) 0.50680(16) 0.0339(6) Uani 1 1 d . . . . .
H3 H -0.643790 1.219125 0.512737 0.041 Uiso 1 1 calc R U . . .
C33 C 0.9026(3) 0.2429(2) 0.78869(17) 0.0334(6) Uani 1 1 d . . . . .
C8 C -0.2838(3) 0.8472(3) 0.89794(16) 0.0375(7) Uani 1 1 d . . . . .
H8 H -0.257218 0.772462 0.889912 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0158(3) 0.8032(3) 0.63443(18) 0.0378(7) Uani 1 1 d . . . . .
H15A H 0.079276 0.839100 0.592097 0.045 Uiso 1 1 calc R U . . .
H15B H 0.075486 0.734036 0.663385 0.045 Uiso 1 1 calc R U . . .
C5 C -0.3472(3) 1.0682(2) 0.43024(15) 0.0374(7) Uani 1 1 d . . . . .
H5 H -0.306441 1.038385 0.383745 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1030(3) 0.4630(3) 0.87141(16) 0.0385(7) Uani 1 1 d . . . . .
H28 H 0.162815 0.442002 0.909882 0.046 Uiso 1 1 calc R U . . .
C42 C 0.8024(3) 0.4412(2) 0.50469(16) 0.0386(7) Uani 1 1 d . . . . .
H42 H 0.881563 0.417409 0.465895 0.046 Uiso 1 1 calc R U . . .
C12 C -0.3722(3) 1.0468(3) 0.84975(16) 0.0395(7) Uani 1 1 d . . . . .
H12 H -0.406720 1.107669 0.809129 0.047 Uiso 1 1 calc R U . . .
C25 C -0.0710(3) 0.5232(3) 0.75903(19) 0.0427(8) Uani 1 1 d . . . . .
H25 H -0.131204 0.543591 0.720840 0.051 Uiso 1 1 calc R U . . .
C26 C -0.1241(3) 0.5518(2) 0.83222(18) 0.0390(7) Uani 1 1 d . . . . .
H26 H -0.220448 0.592872 0.843857 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7971(3) 0.5239(3) 0.54244(17) 0.0407(7) Uani 1 1 d . . . . .
H43 H 0.872162 0.557562 0.529008 0.049 Uiso 1 1 calc R U . . .
C27 C -0.0385(3) 0.5211(3) 0.88809(18) 0.0456(8) Uani 1 1 d . . . . .
H27 H -0.076412 0.539849 0.938623 0.055 Uiso 1 1 calc R U . . .
C35 C 1.0785(3) 0.2012(3) 0.6777(2) 0.0493(9) Uani 1 1 d . . . . .
H35 H 1.107097 0.210024 0.622108 0.059 Uiso 1 1 calc R U . . .
C20 C 0.2733(4) 0.7478(3) 0.96339(17) 0.0446(8) Uani 1 1 d . . . . .
H20 H 0.304193 0.728702 1.012951 0.054 Uiso 1 1 calc R U . . .
C4 C -0.4861(3) 1.1322(2) 0.43952(16) 0.0389(7) Uani 1 1 d . . . . .
H4 H -0.540215 1.146440 0.399168 0.047 Uiso 1 1 calc R U . . .
C11 C -0.3637(4) 1.0658(3) 0.92157(17) 0.0495(9) Uani 1 1 d . . . . .
H11 H -0.390826 1.140326 0.929997 0.059 Uiso 1 1 calc R U . . .
C9 C -0.2780(4) 0.8685(3) 0.96947(17) 0.0495(9) Uani 1 1 d . . . . .
H9 H -0.247519 0.807700 1.011081 0.059 Uiso 1 1 calc R U . . .
C38 C 0.9934(4) 0.1713(3) 0.8388(2) 0.0519(9) Uani 1 1 d . . . . .
H38 H 0.963930 0.159405 0.894393 0.062 Uiso 1 1 calc R U . . .
C10 C -0.3162(4) 0.9769(3) 0.98064(18) 0.0501(9) Uani 1 1 d . . . . .
H10 H -0.309624 0.990548 1.029426 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0983(3) 0.7676(3) 0.88682(18) 0.0483(8) Uani 1 1 d . . . . .
H22 H 0.009916 0.760233 0.883403 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1448(4) 0.7375(3) 0.95919(18) 0.0556(9) Uani 1 1 d . . . . .
H21 H 0.087750 0.709837 1.005753 0.067 Uiso 1 1 calc R U . . .
C36 C 1.1710(4) 0.1318(3) 0.7261(2) 0.0581(10) Uani 1 1 d . . . . .
H36 H 1.263967 0.093998 0.704411 0.070 Uiso 1 1 calc R U . . .
C37 C 1.1293(4) 0.1167(3) 0.8060(3) 0.0631(11) Uani 1 1 d . . . . .
H37 H 1.193921 0.068312 0.839811 0.076 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 1.4280(18) . ?
S1 O2 1.4283(19) . ?
S1 N1 1.701(2) . ?
S1 C1 1.755(3) . ?
S4 O8 1.4231(18) . ?
S4 O9 1.4266(19) . ?
S4 N3 1.705(2) . ?
S4 C23 1.755(3) . ?
S2 O5 1.4207(19) . ?
S2 O4 1.4242(19) . ?
S2 N1 1.683(2) . ?
S2 C7 1.764(3) . ?
S3 O6 1.426(2) . ?
S3 O7 1.4247(19) . ?
S3 N3 1.681(2) . ?
S3 C39 1.759(3) . ?
O1 C14 1.359(3) . ?
O1 C17 1.398(3) . ?
O10 C32 1.354(3) . ?
O10 C33 1.402(3) . ?
N1 C13 1.441(3) . ?
N3 C31 1.442(3) . ?
C31 C32 1.331(4) . ?
C31 C29 1.505(3) . ?
N4 C30 1.138(4) . ?
C39 C40 1.391(4) . ?
C39 C44 1.376(4) . ?
C13 C14 1.324(4) . ?
C13 C15 1.507(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(4) . ?
C32 H32 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C16 N2 1.132(3) . ?
C16 C15 1.450(4) . ?
C23 C24 1.375(4) . ?
C23 C28 1.385(4) . ?
C14 H14 0.9500 . ?
C30 C29 1.474(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.385(4) . ?
C7 C8 1.386(4) . ?
C7 C12 1.384(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C41 H41 0.9500 . ?
C41 C42 1.387(4) . ?
C17 C18 1.373(4) . ?
C17 C22 1.369(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.375(4) . ?
C34 C35 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(4) . ?
C33 C38 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C4 1.376(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(4) . ?
C43 H43 0.9500 . ?
C27 H27 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.361(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(5) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.391(5) . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.392(4) . ?
C21 H21 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.364(5) . ?
C37 H37 0.9500 . ?

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 O2 120.31(11) . . ?
O3 S1 N1 108.28(10) . . ?
O3 S1 C1 108.48(12) . . ?
O2 S1 N1 103.11(11) . . ?
O2 S1 C1 108.42(11) . . ?
N1 S1 C1 107.55(11) . . ?
O8 S4 O9 120.41(12) . . ?
O8 S4 N3 108.90(11) . . ?
O8 S4 C23 108.71(12) . . ?
O9 S4 N3 103.27(11) . . ?
O9 S4 C23 109.11(12) . . ?
N3 S4 C23 105.38(11) . . ?
O5 S2 O4 120.43(12) . . ?
O5 S2 N1 106.29(11) . . ?
O5 S2 C7 108.24(12) . . ?
O4 S2 N1 105.33(11) . . ?
O4 S2 C7 109.60(12) . . ?
N1 S2 C7 106.00(12) . . ?
O6 S3 N3 105.43(11) . . ?
O6 S3 C39 110.25(11) . . ?
O7 S3 O6 120.56(12) . . ?
O7 S3 N3 106.10(11) . . ?
O7 S3 C39 107.80(12) . . ?
N3 S3 C39 105.65(11) . . ?
C14 O1 C17 116.9(2) . . ?
C32 O10 C33 118.1(2) . . ?
S2 N1 S1 122.36(13) . . ?
C13 N1 S1 118.10(17) . . ?
C13 N1 S2 117.98(17) . . ?
S3 N3 S4 122.61(12) . . ?
C31 N3 S4 119.77(17) . . ?
C31 N3 S3 115.51(17) . . ?
N3 C31 C29 117.5(2) . . ?
C32 C31 N3 117.5(2) . . ?
C32 C31 C29 124.9(2) . . ?
C40 C39 S3 120.0(2) . . ?
C44 C39 S3 118.8(2) . . ?
C44 C39 C40 121.2(2) . . ?
N1 C13 C15 119.2(2) . . ?
C14 C13 N1 119.1(2) . . ?
C14 C13 C15 121.5(2) . . ?
C2 C1 S1 118.94(19) . . ?
C6 C1 S1 118.9(2) . . ?
C6 C1 C2 121.8(2) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 H40 120.4 . . ?
O10 C32 H32 119.9 . . ?
C31 C32 O10 120.3(2) . . ?
C31 C32 H32 119.9 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
N2 C16 C15 177.2(3) . . ?
C24 C23 S4 119.6(2) . . ?
C24 C23 C28 121.6(3) . . ?
C28 C23 S4 118.7(2) . . ?
O1 C14 H14 120.1 . . ?
C13 C14 O1 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
N4 C30 C29 179.9(3) . . ?
C39 C44 H44 120.5 . . ?
C39 C44 C43 119.0(3) . . ?
C43 C44 H44 120.5 . . ?
C8 C7 S2 119.3(2) . . ?
C12 C7 S2 119.0(2) . . ?
C12 C7 C8 121.7(3) . . ?
C31 C29 H29A 109.1 . . ?
C31 C29 H29B 109.1 . . ?
C30 C29 C31 112.7(2) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C18 C17 O1 117.5(2) . . ?
C22 C17 O1 120.6(2) . . ?
C22 C17 C18 121.8(3) . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.4(3) . . ?
C35 C34 H34 120.8 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.3(3) . . ?
C19 C18 H18 120.9 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.9(3) . . ?
C25 C24 H24 120.6 . . ?
C1 C6 H6 120.8 . . ?
C1 C6 C5 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C34 C33 O10 123.1(3) . . ?
C34 C33 C38 121.3(3) . . ?
C38 C33 O10 115.5(3) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.4(3) . . ?
C9 C8 H8 120.8 . . ?
C13 C15 H15A 108.7 . . ?
C13 C15 H15B 108.7 . . ?
C16 C15 C13 114.4(2) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C23 C28 H28 120.7 . . ?
C23 C28 C27 118.6(3) . . ?
C27 C28 H28 120.7 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C7 C12 H12 120.7 . . ?
C7 C12 C11 118.7(3) . . ?
C11 C12 H12 120.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C33 C38 H38 120.7 . . ?
C33 C38 C37 118.5(3) . . ?
C37 C38 H38 120.7 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C17 C22 H22 120.6 . . ?
C17 C22 C21 118.8(3) . . ?
C21 C22 H22 120.6 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.6 . . ?

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 C13 C14 83.7(3) . . . . ?
S1 N1 C13 C15 -90.9(3) . . . . ?
S1 C1 C2 C3 172.9(2) . . . . ?
S1 C1 C6 C5 -172.4(2) . . . . ?
S4 N3 C31 C32 71.2(3) . . . . ?
S4 N3 C31 C29 -109.4(2) . . . . ?
S4 C23 C24 C25 177.4(2) . . . . ?
S4 C23 C28 C27 -177.2(2) . . . . ?
S2 N1 C13 C14 -82.5(3) . . . . ?
S2 N1 C13 C15 103.0(2) . . . . ?
S2 C7 C8 C9 179.8(2) . . . . ?
S2 C7 C12 C11 -179.0(2) . . . . ?
S3 N3 C31 C32 -92.7(3) . . . . ?
S3 N3 C31 C29 86.7(2) . . . . ?
S3 C39 C40 C41 178.6(2) . . . . ?
S3 C39 C44 C43 -178.0(2) . . . . ?
O3 S1 N1 S2 49.17(17) . . . . ?
O3 S1 N1 C13 -116.30(18) . . . . ?
O3 S1 C1 C2 -12.2(2) . . . . ?
O3 S1 C1 C6 161.6(2) . . . . ?
O6 S3 N3 S4 20.39(17) . . . . ?
O6 S3 N3 C31 -176.21(17) . . . . ?
O6 S3 C39 C40 -45.7(2) . . . . ?
O6 S3 C39 C44 133.0(2) . . . . ?
O5 S2 N1 S1 150.37(14) . . . . ?
O5 S2 N1 C13 -44.1(2) . . . . ?
O5 S2 C7 C8 6.4(3) . . . . ?
O5 S2 C7 C12 -172.0(2) . . . . ?
O2 S1 N1 S2 177.69(13) . . . . ?
O2 S1 N1 C13 12.2(2) . . . . ?
O2 S1 C1 C2 -144.5(2) . . . . ?
O2 S1 C1 C6 29.3(2) . . . . ?
O8 S4 N3 S3 49.20(18) . . . . ?
O8 S4 N3 C31 -113.53(19) . . . . ?
O8 S4 C23 C24 -8.3(3) . . . . ?
O8 S4 C23 C28 168.3(2) . . . . ?
O7 S3 N3 S4 149.35(14) . . . . ?
O7 S3 N3 C31 -47.3(2) . . . . ?
O7 S3 C39 C40 -179.2(2) . . . . ?
O7 S3 C39 C44 -0.5(2) . . . . ?
O1 C17 C18 C19 -178.3(2) . . . . ?
O1 C17 C22 C21 178.8(3) . . . . ?
O4 S2 N1 S1 21.52(17) . . . . ?
O4 S2 N1 C13 -172.98(17) . . . . ?
O4 S2 C7 C8 139.5(2) . . . . ?
O4 S2 C7 C12 -38.9(3) . . . . ?
O10 C33 C38 C37 -176.1(3) . . . . ?
O9 S4 N3 S3 178.28(14) . . . . ?
O9 S4 N3 C31 15.6(2) . . . . ?
O9 S4 C23 C24 -141.4(2) . . . . ?
O9 S4 C23 C28 35.2(3) . . . . ?
N1 S1 C1 C2 104.7(2) . . . . ?
N1 S1 C1 C6 -81.5(2) . . . . ?
N1 S2 C7 C8 -107.2(2) . . . . ?
N1 S2 C7 C12 74.3(3) . . . . ?
N1 C13 C14 O1 -174.2(2) . . . . ?
N1 C13 C15 C16 -23.3(4) . . . . ?
N3 S4 C23 C24 108.3(2) . . . . ?
N3 S4 C23 C28 -75.1(2) . . . . ?
N3 S3 C39 C40 67.7(2) . . . . ?
N3 S3 C39 C44 -113.6(2) . . . . ?
N3 C31 C32 O10 -175.9(2) . . . . ?
N3 C31 C29 C30 74.9(3) . . . . ?
C39 S3 N3 S4 -96.36(16) . . . . ?
C39 S3 N3 C31 67.04(19) . . . . ?
C39 C40 C41 C42 -0.2(4) . . . . ?
C39 C44 C43 C42 -1.1(4) . . . . ?
C1 S1 N1 S2 -67.86(16) . . . . ?
C1 S1 N1 C13 126.66(18) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C6 C5 C4 -0.6(4) . . . . ?
C40 C39 C44 C43 0.7(4) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C32 O10 C33 C34 26.7(4) . . . . ?
C32 O10 C33 C38 -156.2(3) . . . . ?
C32 C31 C29 C30 -105.8(3) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C23 S4 N3 S3 -67.28(16) . . . . ?
C23 S4 N3 C31 130.00(19) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C23 C28 C27 C26 -0.4(5) . . . . ?
C14 O1 C17 C18 -139.7(3) . . . . ?
C14 O1 C17 C22 42.8(4) . . . . ?
C14 C13 C15 C16 162.3(3) . . . . ?
C44 C39 C40 C41 -0.1(4) . . . . ?
C7 S2 N1 S1 -94.61(16) . . . . ?
C7 S2 N1 C13 70.9(2) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C7 C12 C11 C10 -1.3(5) . . . . ?
C29 C31 C32 O10 4.7(4) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C17 O1 C14 C13 -148.8(3) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C17 C22 C21 C20 -0.4(5) . . . . ?
C34 C33 C38 C37 1.0(5) . . . . ?
C34 C35 C36 C37 1.6(5) . . . . ?
C18 C17 C22 C21 1.5(5) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C24 C23 C28 C27 -0.6(4) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C6 C5 C4 C3 -0.3(4) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C33 O10 C32 C31 -162.1(2) . . . . ?
C33 C34 C35 C36 -1.9(5) . . . . ?
C33 C38 C37 C36 -1.4(5) . . . . ?
C8 C7 C12 C11 2.6(5) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C15 C13 C14 O1 0.2(4) . . . . ?
C28 C23 C24 C25 0.8(4) . . . . ?
C12 C7 C8 C9 -1.8(4) . . . . ?
C12 C11 C10 C9 -0.7(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C35 C34 C33 O10 177.5(3) . . . . ?
C35 C34 C33 C38 0.6(4) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C22 C17 C18 C19 -0.9(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
