# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_231013f
_database_code_depnum_ccdc_archive 'CCDC 2312158'
loop_
_audit_author_name
_audit_author_address
'Xuan Zhang'
;SDU
China
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 N2 O4 S2'
_chemical_formula_sum            'C31 H28 N2 O4 S2'
_chemical_formula_weight         556.67
_chemical_absolute_configuration ?
_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.7467(15)
_cell_length_b                   10.0255(9)
_cell_length_c                   18.7818(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.266(2)
_cell_angle_gamma                90
_cell_volume                     2769.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2063
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.392
_cell_measurement_theta_min      2.622
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_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    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6717
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.175
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_full    0.793
_reflns_Friedel_fraction_max     0.793
_reflns_number_gt                3131
_reflns_number_total             4408
_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 v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0859P)²+1.1591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1753
_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. Shared sites
{C15, S3}
{S2, C31}
3. Restrained distances
 C29-H29
 0.97 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(C31)
Uanis(C15) = Uanis(S3)
5. Others
 Sof(S3)=Sof(C31)=Sof(H31)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(S2)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C32(H32A,H32B)
6.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C19(H19), C11(H11), C23(H23), C3(H3), C25(H25), C13(H13),
 C27(H27), C15(H15), C31(H31)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C5(H5A,H5B,H5C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 1.0568(6) 0.3218(11) 0.8916(5) 0.082(3) Uani 1 1 d . . . . .
H1A H 1.062843 0.320758 0.841053 0.123 Uiso 1 1 calc R U . . .
H1B H 1.088515 0.246843 0.913307 0.123 Uiso 1 1 calc R U . . .
H1C H 1.082121 0.402909 0.911577 0.123 Uiso 1 1 calc R U . . .
S1 S 0.65472(13) 0.2959(2) 0.94720(9) 0.0565(6) Uani 1 1 d . . . . .
S3 S 0.1935(2) 0.1911(4) 0.63534(18) 0.0687(13) Uani 0.558(9) 1 d . . P A 4
N1 N 0.6017(4) 0.3075(7) 0.8668(3) 0.0453(14) Uani 1 1 d . . . . .
N2 N 0.3833(4) -0.0108(6) 0.6395(3) 0.0428(15) Uani 1 1 d . . . . .
O1 O 0.6296(4) 0.4138(7) 0.9852(3) 0.0777(19) Uani 1 1 d . . . . .
O4 O 0.6385(4) 0.1693(8) 0.9803(4) 0.090(2) Uani 1 1 d . . . . .
O2 O 0.3922(4) 0.2543(6) 0.5776(3) 0.0709(17) Uani 1 1 d . . . . .
C4 C 0.4589(5) 0.2486(7) 0.8086(3) 0.0407(17) Uani 1 1 d . . . . .
O3 O 0.3868(4) 0.1595(6) 0.4687(3) 0.0696(16) Uani 1 1 d . . . . .
C6 C 0.7703(5) 0.3012(9) 0.9291(3) 0.0473(17) Uani 1 1 d . . . . .
C8 C 0.3704(4) -0.1486(7) 0.6473(4) 0.0436(18) Uani 1 1 d . . . . .
C10 C 0.5253(4) 0.1720(7) 0.7785(3) 0.0397(17) Uani 1 1 d . . . . .
C12 C 0.3812(4) 0.0156(8) 0.5663(3) 0.0442(17) Uani 1 1 d . . . . .
C14 C 0.3418(5) 0.1494(7) 0.7315(3) 0.0417(17) Uani 1 1 d . . . . .
C16 C 0.5018(5) 0.3362(8) 0.8683(4) 0.057(2) Uani 1 1 d . . . . .
H16A H 0.489044 0.429754 0.858982 0.068 Uiso 1 1 calc R U . . .
H16B H 0.479908 0.312133 0.913975 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3875(5) 0.1581(9) 0.5406(4) 0.0489(19) Uani 1 1 d . . . . .
C20 C 0.4099(4) 0.0748(7) 0.6989(3) 0.0404(16) Uani 1 1 d . . . . .
C22 C 0.3662(4) 0.2364(7) 0.7879(3) 0.0410(17) Uani 1 1 d . . . . .
C24 C 0.2432(4) 0.1249(8) 0.7074(4) 0.0472(18) Uani 1 1 d . . . . .
C26 C 0.8120(5) 0.4236(8) 0.9161(4) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.778016 0.501845 0.915332 0.063 Uiso 1 1 calc R U . . .
C28 C 0.3675(5) -0.0988(9) 0.5279(4) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.363243 -0.106369 0.478441 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5750(5) 0.0013(8) 0.6891(4) 0.053(2) Uani 1 1 d . . . . .
H30A H 0.633344 0.021368 0.712780 0.080 Uiso 1 1 calc R U . . .
H30B H 0.575581 0.022210 0.639255 0.080 Uiso 1 1 calc R U . . .
H30C H 0.561978 -0.091782 0.694594 0.080 Uiso 1 1 calc R U . . .
C32 C 0.6191(5) 0.1969(9) 0.8150(4) 0.055(2) Uani 1 1 d . . . . .
H32A H 0.642505 0.117765 0.839870 0.066 Uiso 1 1 calc R U . . .
H32B H 0.661724 0.224761 0.781024 0.066 Uiso 1 1 calc R U . . .
C2 C 0.5020(5) 0.0842(7) 0.7220(4) 0.0432(17) Uani 1 1 d . . . . .
C17 C 0.9571(5) 0.3136(10) 0.9055(4) 0.057(2) Uani 1 1 d . . . . .
C9 C 0.3608(5) -0.2054(9) 0.5781(4) 0.0520(18) Uani 1 1 d . . . . .
C19 C 0.9029(6) 0.4282(9) 0.9045(4) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.929191 0.510278 0.895673 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2964(5) 0.3187(8) 0.8242(4) 0.055(2) Uani 1 1 d . . . . .
H5A H 0.275465 0.269392 0.863594 0.082 Uiso 1 1 calc R U . . .
H5B H 0.245831 0.338037 0.790548 0.082 Uiso 1 1 calc R U . . .
H5C H 0.323674 0.400677 0.841290 0.082 Uiso 1 1 calc R U . . .
C21 C 0.3835(6) 0.2904(11) 0.4354(5) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.368538 0.280880 0.384990 0.119 Uiso 1 1 calc R U . . .
H21B H 0.441788 0.332802 0.443206 0.119 Uiso 1 1 calc R U . . .
H21C H 0.338158 0.343889 0.455809 0.119 Uiso 1 1 calc R U . . .
C11 C 0.3457(6) -0.3451(9) 0.5726(5) 0.065(2) Uani 1 1 d . . . . .
H11 H 0.339366 -0.386209 0.528151 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3670(5) -0.2239(8) 0.7099(4) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.375490 -0.184714 0.754776 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3406(6) -0.4180(9) 0.6335(5) 0.068(2) Uani 1 1 d . . . . .
H3 H 0.330219 -0.509328 0.629526 0.082 Uiso 1 1 calc R U . . .
C25 C 0.9152(6) 0.1950(10) 0.9206(5) 0.066(2) Uani 1 1 d . . . . .
H25 H 0.949592 0.117223 0.923117 0.079 Uiso 1 1 calc R U . . .
C13 C 0.8220(6) 0.1874(9) 0.9325(4) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.795767 0.105793 0.942431 0.074 Uiso 1 1 calc R U . . .
C27 C 0.3503(6) -0.3606(9) 0.7019(5) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.345610 -0.413793 0.742066 0.081 Uiso 1 1 calc R U . . .
C7 C 0.0908(7) 0.0471(11) 0.6996(7) 0.083(3) Uani 1 1 d . . . . .
H7 H 0.042(7) 0.017(11) 0.726(5) 0.099 Uiso 1 1 d . U . . .
C29 C 0.0952(6) 0.1285(11) 0.6440(6) 0.075(3) Uani 1 1 d D . . . .
H29 H 0.050(4) 0.142(10) 0.605(3) 0.090 Uiso 1 1 d D U . . .
C15 C 0.1935(2) 0.1911(4) 0.63534(18) 0.0687(13) Uani 0.442(9) 1 d . . P A 3
H15 H 0.215088 0.246725 0.600770 0.082 Uiso 0.442(9) 1 calc R U P A 3
S2 S 0.1799(3) 0.0279(5) 0.7468(2) 0.0810(18) Uani 0.442(9) 1 d . . P A 5
C31 C 0.1799(3) 0.0279(5) 0.7468(2) 0.0810(18) Uani 0.558(9) 1 d . . P A 6
H31 H 0.192427 -0.025403 0.786810 0.097 Uiso 0.558(9) 1 calc R U P A 6


_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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C17 1.514(12) . ?
S1 N1 1.652(5) . ?
S1 O1 1.443(7) . ?
S1 O4 1.441(7) . ?
S1 C6 1.764(7) . ?
S3 C24 1.632(8) . ?
S3 C29 1.598(11) . ?
N1 C16 1.503(9) . ?
N1 C32 1.510(10) . ?
N2 C8 1.404(9) . ?
N2 C12 1.398(9) . ?
N2 C20 1.438(8) . ?
O2 C18 1.188(9) . ?
C4 C10 1.397(9) . ?
C4 C16 1.525(9) . ?
C4 C22 1.398(9) . ?
O3 C18 1.348(9) . ?
O3 C21 1.454(11) . ?
C6 C26 1.402(11) . ?
C6 C13 1.370(12) . ?
C8 C9 1.417(10) . ?
C8 C23 1.401(11) . ?
C10 C32 1.519(9) . ?
C10 C2 1.401(9) . ?
C12 C18 1.513(11) . ?
C12 C28 1.362(11) . ?
C14 C20 1.427(9) . ?
C14 C22 1.399(10) . ?
C14 C24 1.510(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C20 C2 1.397(9) . ?
C22 C5 1.520(10) . ?
C24 C15 1.632(8) . ?
C24 S2 1.570(9) . ?
C24 C31 1.570(9) . ?
C26 H26 0.9300 . ?
C26 C19 1.375(11) . ?
C28 H28 0.9300 . ?
C28 C9 1.433(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C2 1.526(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C17 C19 1.399(12) . ?
C17 C25 1.379(13) . ?
C9 C11 1.420(12) . ?
C19 H19 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C3 1.363(13) . ?
C23 H23 0.9300 . ?
C23 C27 1.399(12) . ?
C3 H3 0.9300 . ?
C3 C27 1.406(12) . ?
C25 H25 0.9300 . ?
C25 C13 1.410(12) . ?
C13 H13 0.9300 . ?
C27 H27 0.9300 . ?
C7 H7 0.95(10) . ?
C7 C29 1.330(15) . ?
C7 S2 1.541(12) . ?
C7 C31 1.541(12) . ?
C29 H29 0.965(14) . ?
C29 C15 1.598(11) . ?
C15 H15 0.9300 . ?
C31 H31 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C1 H1A 109.5 . . ?
C17 C1 H1B 109.5 . . ?
C17 C1 H1C 109.5 . . ?
N1 S1 C6 102.8(3) . . ?
O1 S1 N1 105.8(4) . . ?
O1 S1 C6 111.0(4) . . ?
O4 S1 N1 112.0(4) . . ?
O4 S1 O1 116.8(4) . . ?
O4 S1 C6 107.6(4) . . ?
C29 S3 C24 96.3(5) . . ?
C16 N1 S1 113.3(4) . . ?
C16 N1 C32 111.5(5) . . ?
C32 N1 S1 116.5(5) . . ?
C8 N2 C20 122.5(6) . . ?
C12 N2 C8 107.2(6) . . ?
C12 N2 C20 129.4(6) . . ?
C10 C4 C16 110.4(6) . . ?
C10 C4 C22 122.7(6) . . ?
C22 C4 C16 126.8(6) . . ?
C18 O3 C21 116.0(7) . . ?
C26 C6 S1 120.1(6) . . ?
C13 C6 S1 120.6(7) . . ?
C13 C6 C26 119.2(7) . . ?
N2 C8 C9 107.8(7) . . ?
C23 C8 N2 129.2(7) . . ?
C23 C8 C9 123.0(7) . . ?
C4 C10 C32 111.7(6) . . ?
C4 C10 C2 120.8(6) . . ?
C2 C10 C32 127.5(6) . . ?
N2 C12 C18 119.7(6) . . ?
C28 C12 N2 110.6(7) . . ?
C28 C12 C18 129.5(6) . . ?
C20 C14 C24 118.7(6) . . ?
C22 C14 C20 120.1(6) . . ?
C22 C14 C24 121.0(6) . . ?
N1 C16 C4 103.3(6) . . ?
N1 C16 H16A 111.1 . . ?
N1 C16 H16B 111.1 . . ?
C4 C16 H16A 111.1 . . ?
C4 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
O2 C18 O3 125.0(8) . . ?
O2 C18 C12 125.6(6) . . ?
O3 C18 C12 109.5(7) . . ?
C14 C20 N2 119.0(6) . . ?
C2 C20 N2 119.0(6) . . ?
C2 C20 C14 122.0(6) . . ?
C4 C22 C14 117.2(6) . . ?
C4 C22 C5 120.6(6) . . ?
C14 C22 C5 122.2(6) . . ?
C14 C24 S3 123.0(6) . . ?
C14 C24 C15 123.0(6) . . ?
C14 C24 S2 123.6(6) . . ?
C14 C24 C31 123.6(6) . . ?
C6 C26 H26 119.9 . . ?
C19 C26 C6 120.1(8) . . ?
C19 C26 H26 119.9 . . ?
C12 C28 H28 126.4 . . ?
C12 C28 C9 107.2(7) . . ?
C9 C28 H28 126.4 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C30 H30A 109.5 . . ?
C2 C30 H30B 109.5 . . ?
C2 C30 H30C 109.5 . . ?
N1 C32 C10 102.6(6) . . ?
N1 C32 H32A 111.2 . . ?
N1 C32 H32B 111.2 . . ?
C10 C32 H32A 111.2 . . ?
C10 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
C10 C2 C30 120.5(6) . . ?
C20 C2 C10 117.1(6) . . ?
C20 C2 C30 122.4(6) . . ?
C19 C17 C1 121.0(8) . . ?
C25 C17 C1 122.6(9) . . ?
C25 C17 C19 116.5(7) . . ?
C8 C9 C28 107.2(7) . . ?
C8 C9 C11 117.9(8) . . ?
C11 C9 C28 134.9(7) . . ?
C26 C19 C17 122.2(8) . . ?
C26 C19 H19 118.9 . . ?
C17 C19 H19 118.9 . . ?
C22 C5 H5A 109.5 . . ?
C22 C5 H5B 109.5 . . ?
C22 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C11 H11 120.4 . . ?
C3 C11 C9 119.1(8) . . ?
C3 C11 H11 120.4 . . ?
C8 C23 H23 121.4 . . ?
C27 C23 C8 117.1(7) . . ?
C27 C23 H23 121.4 . . ?
C11 C3 H3 118.7 . . ?
C11 C3 C27 122.6(8) . . ?
C27 C3 H3 118.7 . . ?
C17 C25 H25 118.8 . . ?
C17 C25 C13 122.4(8) . . ?
C13 C25 H25 118.8 . . ?
C6 C13 C25 119.5(8) . . ?
C6 C13 H13 120.2 . . ?
C25 C13 H13 120.2 . . ?
C23 C27 C3 120.3(9) . . ?
C23 C27 H27 119.9 . . ?
C3 C27 H27 119.9 . . ?
C29 C7 H7 134(6) . . ?
C29 C7 S2 116.0(8) . . ?
C29 C7 C31 116.0(8) . . ?
S2 C7 H7 107(6) . . ?
C31 C7 H7 107(6) . . ?
S3 C29 H29 117(6) . . ?
C7 C29 S3 114.7(7) . . ?
C7 C29 H29 128(6) . . ?
C7 C29 C15 114.7(7) . . ?
C15 C29 H29 117(6) . . ?
C24 C15 H15 131.8 . . ?
C29 C15 C24 96.3(5) . . ?
C29 C15 H15 131.8 . . ?
C7 S2 C24 99.4(6) . . ?
C24 C31 H31 130.3 . . ?
C7 C31 C24 99.4(6) . . ?
C7 C31 H31 130.3 . . ?

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
C1 C17 C19 C26 179.2(8) . . . . ?
C1 C17 C25 C13 -179.0(8) . . . . ?
S1 N1 C16 C4 -139.9(5) . . . . ?
S1 N1 C32 C10 138.8(5) . . . . ?
S1 C6 C26 C19 177.7(6) . . . . ?
S1 C6 C13 C25 -177.4(6) . . . . ?
N1 S1 C6 C26 79.9(6) . . . . ?
N1 S1 C6 C13 -104.6(6) . . . . ?
N2 C8 C9 C28 -0.4(7) . . . . ?
N2 C8 C9 C11 -179.1(6) . . . . ?
N2 C8 C23 C27 178.0(7) . . . . ?
N2 C12 C18 O2 -1.8(11) . . . . ?
N2 C12 C18 O3 178.3(6) . . . . ?
N2 C12 C28 C9 -0.4(8) . . . . ?
N2 C20 C2 C10 178.0(6) . . . . ?
N2 C20 C2 C30 -3.4(10) . . . . ?
O1 S1 N1 C16 -50.5(6) . . . . ?
O1 S1 N1 C32 178.2(5) . . . . ?
O1 S1 C6 C26 -32.8(7) . . . . ?
O1 S1 C6 C13 142.7(6) . . . . ?
O4 S1 N1 C16 77.7(6) . . . . ?
O4 S1 N1 C32 -53.5(6) . . . . ?
O4 S1 C6 C26 -161.8(6) . . . . ?
O4 S1 C6 C13 13.7(7) . . . . ?
C4 C10 C32 N1 -4.8(8) . . . . ?
C4 C10 C2 C20 -1.7(10) . . . . ?
C4 C10 C2 C30 179.7(7) . . . . ?
C6 S1 N1 C16 -167.0(6) . . . . ?
C6 S1 N1 C32 61.7(6) . . . . ?
C6 C26 C19 C17 -0.4(12) . . . . ?
C8 N2 C12 C18 176.2(6) . . . . ?
C8 N2 C12 C28 0.2(8) . . . . ?
C8 N2 C20 C14 -98.3(8) . . . . ?
C8 N2 C20 C2 83.0(8) . . . . ?
C8 C9 C11 C3 0.3(11) . . . . ?
C8 C23 C27 C3 2.0(12) . . . . ?
C10 C4 C16 N1 3.0(8) . . . . ?
C10 C4 C22 C14 -4.2(10) . . . . ?
C10 C4 C22 C5 177.8(7) . . . . ?
C12 N2 C8 C9 0.2(7) . . . . ?
C12 N2 C8 C23 -180.0(7) . . . . ?
C12 N2 C20 C14 94.3(9) . . . . ?
C12 N2 C20 C2 -84.4(9) . . . . ?
C12 C28 C9 C8 0.5(8) . . . . ?
C12 C28 C9 C11 178.9(8) . . . . ?
C14 C20 C2 C10 -0.7(10) . . . . ?
C14 C20 C2 C30 177.9(7) . . . . ?
C14 C24 C15 C29 -178.8(7) . . . . ?
C14 C24 S2 C7 179.0(7) . . . . ?
C14 C24 C31 C7 179.0(7) . . . . ?
C16 N1 C32 C10 6.7(8) . . . . ?
C16 C4 C10 C32 1.1(8) . . . . ?
C16 C4 C10 C2 -179.5(6) . . . . ?
C16 C4 C22 C14 -179.8(7) . . . . ?
C16 C4 C22 C5 2.2(11) . . . . ?
C18 C12 C28 C9 -176.0(7) . . . . ?
C20 N2 C8 C9 -169.7(6) . . . . ?
C20 N2 C8 C23 10.2(10) . . . . ?
C20 N2 C12 C18 -14.9(10) . . . . ?
C20 N2 C12 C28 169.1(6) . . . . ?
C20 C14 C22 C4 1.7(10) . . . . ?
C20 C14 C22 C5 179.7(7) . . . . ?
C20 C14 C24 S3 -80.8(8) . . . . ?
C20 C14 C24 C15 -80.8(8) . . . . ?
C20 C14 C24 S2 95.8(8) . . . . ?
C20 C14 C24 C31 95.8(8) . . . . ?
C22 C4 C10 C32 -175.1(6) . . . . ?
C22 C4 C10 C2 4.3(10) . . . . ?
C22 C4 C16 N1 179.1(6) . . . . ?
C22 C14 C20 N2 -178.0(6) . . . . ?
C22 C14 C20 C2 0.7(11) . . . . ?
C22 C14 C24 S3 103.6(7) . . . . ?
C22 C14 C24 C15 103.6(7) . . . . ?
C22 C14 C24 S2 -79.8(9) . . . . ?
C22 C14 C24 C31 -79.8(9) . . . . ?
C24 S3 C29 C7 -3.0(9) . . . . ?
C24 C14 C20 N2 6.3(10) . . . . ?
C24 C14 C20 C2 -175.0(7) . . . . ?
C24 C14 C22 C4 177.3(6) . . . . ?
C24 C14 C22 C5 -4.8(11) . . . . ?
C26 C6 C13 C25 -1.9(11) . . . . ?
C28 C12 C18 O2 173.4(8) . . . . ?
C28 C12 C18 O3 -6.5(10) . . . . ?
C28 C9 C11 C3 -177.9(8) . . . . ?
C32 N1 C16 C4 -6.2(8) . . . . ?
C32 C10 C2 C20 177.6(7) . . . . ?
C32 C10 C2 C30 -1.0(11) . . . . ?
C2 C10 C32 N1 175.9(7) . . . . ?
C17 C25 C13 C6 -0.1(12) . . . . ?
C9 C8 C23 C27 -2.1(10) . . . . ?
C9 C11 C3 C27 -0.4(13) . . . . ?
C19 C17 C25 C13 1.9(12) . . . . ?
C21 O3 C18 O2 -5.6(11) . . . . ?
C21 O3 C18 C12 174.3(6) . . . . ?
C11 C3 C27 C23 -0.8(13) . . . . ?
C23 C8 C9 C28 179.7(6) . . . . ?
C23 C8 C9 C11 1.0(10) . . . . ?
C25 C17 C19 C26 -1.6(12) . . . . ?
C13 C6 C26 C19 2.1(11) . . . . ?
C7 C29 C15 C24 -3.0(9) . . . . ?
C29 S3 C24 C14 -178.8(7) . . . . ?
C29 C7 S2 C24 2.0(10) . . . . ?
C29 C7 C31 C24 2.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
