# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_WYX3136_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2337721'
loop_
_audit_author_name
_audit_author_address
boyers
;University
China
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 N2 O6 S4'
_chemical_formula_weight         774.99

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.111(3)
_cell_length_b                   11.691(4)
_cell_length_c                   20.374(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1931.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    640
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      19.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8271
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.999
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.685
_diffrn_measured_fraction_theta_full 0.648
_diffrn_reflns_Laue_measured_fraction_max 0.685
_diffrn_reflns_Laue_measured_fraction_full 0.648
_diffrn_reflns_point_group_measured_fraction_max 0.685
_diffrn_reflns_point_group_measured_fraction_full 0.648
_reflns_number_total             6120
_reflns_number_gt                3241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6120
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.75660(9) 0.67762(7) 0.16815(4) 0.0438(2) Uani 1 1 d . . . . .
N1 N 0.7308(3) 0.7610(2) 0.23337(11) 0.0422(6) Uani 1 1 d . . . . .
S2 S 0.22781(11) 0.87649(11) 0.25988(6) 0.0786(4) Uani 1 1 d . . . . .
N2 N 0.7694(3) 0.2604(2) 0.23367(12) 0.0413(6) Uani 1 1 d . . . . .
S3 S 0.74326(9) 0.17751(7) 0.16816(4) 0.0434(2) Uani 1 1 d . . . . .
S4 S 1.27233(11) 0.37644(11) 0.25999(6) 0.0774(4) Uani 1 1 d . . . . .
O2 O 0.6186(2) 0.6825(2) 0.12415(11) 0.0591(7) Uani 1 1 d . . . . .
O3 O 0.8044(3) 0.5663(2) 0.19152(13) 0.0647(7) Uani 1 1 d . . . . .
O4 O 0.3638(2) 1.0231(2) 0.33771(11) 0.0580(7) Uani 1 1 d . . . . .
O6 O 1.1360(2) 0.5229(2) 0.33797(11) 0.0571(7) Uani 1 1 d . . . . .
O7 O 0.6953(3) 0.0667(2) 0.19123(12) 0.0636(7) Uani 1 1 d . . . . .
O8 O 0.8807(2) 0.1821(2) 0.12400(11) 0.0592(7) Uani 1 1 d . . . . .
C1 C 1.3431(5) 0.8967(4) 0.0345(2) 0.0976(19) Uani 1 1 d . . . . .
H20 H 1.312149 0.918165 -0.009308 0.146 Uiso 1 1 calc R U . . .
H1 H 1.434419 0.844559 0.032732 0.146 Uiso 1 1 calc R U . . .
H3 H 1.374501 0.963773 0.058659 0.146 Uiso 1 1 calc R U . . .
C2 C 1.1982(4) 0.8394(4) 0.06823(17) 0.0617(11) Uani 1 1 d . . . . .
C3 C 1.2069(4) 0.7310(4) 0.0953(2) 0.0621(11) Uani 1 1 d . . . . .
H19 H 1.304892 0.690090 0.092085 0.075 Uiso 1 1 calc R U . . .
C4 C 1.0754(3) 0.6824(3) 0.12652(16) 0.0527(9) Uani 1 1 d . . . . .
H18 H 1.084386 0.609742 0.144760 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9282(3) 0.7424(3) 0.13080(14) 0.0396(7) Uani 1 1 d . . . . .
C6 C 0.5896(3) 0.8115(3) 0.23896(14) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.508101 0.796663 0.208002 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5547(3) 0.8900(2) 0.29157(14) 0.0388(7) Uani 1 1 d . . . . .
C8 C 0.6926(3) 0.9278(3) 0.33599(14) 0.0423(7) Uani 1 1 d . . . . .
H15 H 0.773248 0.969994 0.310531 0.051 Uiso 1 1 calc R U . . .
H14 H 0.746808 0.860903 0.354095 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6304(3) 1.0033(3) 0.39228(15) 0.0436(8) Uani 1 1 d . . . . .
H13 H 0.573082 0.953810 0.423692 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7640(3) 1.0674(3) 0.42938(15) 0.0395(7) Uani 1 1 d . . . . .
C11 C 1.0006(4) 1.1941(3) 0.43146(18) 0.0553(9) Uani 1 1 d . . . . .
H5 H 1.076892 1.239180 0.409286 0.066 Uiso 1 1 calc R U . . .
C12 C 1.0067(4) 1.1836(3) 0.5000(2) 0.0566(9) Uani 1 1 d . . . . .
H2 H 1.089010 1.220853 0.523508 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8948(4) 1.1203(3) 0.53174(17) 0.0537(9) Uani 1 1 d . . . . .
H6 H 0.897552 1.116340 0.577312 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7732(4) 1.0598(3) 0.49717(15) 0.0478(8) Uani 1 1 d . . . . .
H7 H 0.698452 1.014295 0.519865 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5046(3) 1.0860(3) 0.36408(17) 0.0535(9) Uani 1 1 d . . . . .
H8 H 0.467583 1.137984 0.398151 0.064 Uiso 1 1 calc R U . . .
H9 H 0.555168 1.130997 0.329493 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4016(3) 0.9342(3) 0.29814(15) 0.0457(8) Uani 1 1 d . . . . .
C17 C 0.1065(4) 0.9991(4) 0.2445(2) 0.0947(17) Uani 1 1 d . . . . .
H10 H 0.087977 1.039405 0.284911 0.142 Uiso 1 1 calc R U . . .
H12 H 0.002587 0.976371 0.226117 0.142 Uiso 1 1 calc R U . . .
H11 H 0.163006 1.048216 0.214180 0.142 Uiso 1 1 calc R U . . .
C18 C 0.9152(4) 0.8499(3) 0.10481(17) 0.0554(9) Uani 1 1 d . . . . .
H16 H 0.816189 0.889730 0.107926 0.066 Uiso 1 1 calc R U . . .
C19 C 1.0490(5) 0.8994(4) 0.07392(18) 0.0674(11) Uani 1 1 d . . . . .
H17 H 1.040152 0.972887 0.056807 0.081 Uiso 1 1 calc R U . . .
C20 C 0.1555(5) 0.3929(4) 0.0357(2) 0.0924(16) Uani 1 1 d . . . . .
H21 H 0.085394 0.426167 0.068504 0.139 Uiso 1 1 calc R U . . .
H40A H 0.095571 0.335264 0.012082 0.139 Uiso 1 1 calc R U . . .
H23 H 0.191298 0.451237 0.005766 0.139 Uiso 1 1 calc R U . . .
C40 C 0.6211(4) 0.6352(3) 0.39760(16) 0.0482(8) Uani 1 1 d . . . . .
H40 H 0.625671 0.642284 0.352169 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3018(4) 0.3401(4) 0.06788(17) 0.0609(11) Uani 1 1 d . . . . .
C22 C 0.2924(4) 0.2312(4) 0.09465(18) 0.0588(10) Uani 1 1 d . . . . .
H27 H 0.194562 0.190289 0.091037 0.071 Uiso 1 1 calc R U . . .
C23 C 0.4241(3) 0.1824(3) 0.12633(16) 0.0512(9) Uani 1 1 d . . . . .
H26 H 0.414119 0.110121 0.144911 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5730(3) 0.2417(3) 0.13058(14) 0.0401(7) Uani 1 1 d . . . . .
C25 C 0.9101(3) 0.3116(3) 0.23901(14) 0.0413(7) Uani 1 1 d . . . . .
H39A H 0.991244 0.297378 0.207799 0.050 Uiso 1 1 calc R U . . .
C39 C 0.8785(4) 1.1360(3) 0.39737(16) 0.0460(8) Uani 1 1 d . . . . .
H39 H 0.873148 1.143051 0.351957 0.055 Uiso 1 1 calc R U . . .
C26 C 0.9450(3) 0.3897(3) 0.29163(14) 0.0401(7) Uani 1 1 d . . . . .
C27 C 0.8069(3) 0.4279(3) 0.33589(14) 0.0424(7) Uani 1 1 d . . . . .
H29 H 0.752418 0.361302 0.354181 0.051 Uiso 1 1 calc R U . . .
H28 H 0.726385 0.470148 0.310336 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8703(3) 0.5041(3) 0.39218(15) 0.0447(8) Uani 1 1 d . . . . .
H30 H 0.927355 0.454652 0.423685 0.054 Uiso 1 1 calc R U . . .
C29 C 0.7360(3) 0.5679(3) 0.42905(15) 0.0413(7) Uani 1 1 d . . . . .
C30 C 0.7273(3) 0.5597(3) 0.49743(14) 0.0439(8) Uani 1 1 d . . . . .
H31 H 0.802399 0.514365 0.520065 0.053 Uiso 1 1 calc R U . . .
C31 C 0.6053(4) 0.6199(3) 0.53185(17) 0.0555(10) Uani 1 1 d . . . . .
H32 H 0.601791 0.615508 0.577406 0.067 Uiso 1 1 calc R U . . .
C32 C 0.4925(4) 0.6843(3) 0.4996(2) 0.0566(9) Uani 1 1 d . . . . .
H22 H 0.410877 0.722807 0.522855 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4501(5) 0.3982(3) 0.07462(18) 0.0652(10) Uani 1 1 d . . . . .
H24 H 0.458473 0.472344 0.058345 0.078 Uiso 1 1 calc R U . . .
C34 C 0.5847(4) 0.3499(3) 0.10450(17) 0.0561(9) Uani 1 1 d . . . . .
H25 H 0.683381 0.390125 0.107114 0.067 Uiso 1 1 calc R U . . .
C35 C 1.0980(3) 0.4348(3) 0.29763(15) 0.0448(8) Uani 1 1 d . . . . .
C36 C 0.9960(3) 0.5862(3) 0.36401(17) 0.0529(9) Uani 1 1 d . . . . .
H35 H 0.945821 0.631042 0.329300 0.064 Uiso 1 1 calc R U . . .
H34 H 1.033205 0.638231 0.398001 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4994(4) 0.6924(3) 0.43173(18) 0.0552(9) Uani 1 1 d . . . . .
H33 H 0.422239 0.736378 0.409277 0.066 Uiso 1 1 calc R U . . .
C38 C 1.3931(4) 0.5004(4) 0.2445(2) 0.0915(17) Uani 1 1 d . . . . .
H37 H 1.339552 0.546687 0.211935 0.137 Uiso 1 1 calc R U . . .
H38 H 1.499927 0.477880 0.228830 0.137 Uiso 1 1 calc R U . . .
H36 H 1.405048 0.543469 0.284304 0.137 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 O2 1.435(2) . ?
S1 O3 1.439(3) . ?
S1 N1 1.661(2) . ?
S1 C5 1.758(3) . ?
N1 C6 1.294(3) . ?
S2 C16 1.746(3) . ?
S2 C17 1.767(5) . ?
N2 C25 1.294(3) . ?
N2 S3 1.663(2) . ?
S3 O7 1.432(3) . ?
S3 O8 1.433(2) . ?
S3 C24 1.748(3) . ?
S4 C35 1.747(3) . ?
S4 C38 1.777(4) . ?
O4 C16 1.351(3) . ?
O4 C15 1.461(3) . ?
O6 C35 1.354(3) . ?
O6 C36 1.455(3) . ?
C1 C2 1.518(5) . ?
C1 H20 0.9600 . ?
C1 H1 0.9600 . ?
C1 H3 0.9600 . ?
C2 C3 1.384(6) . ?
C2 C19 1.404(5) . ?
C3 C4 1.366(5) . ?
C3 H19 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H18 0.9300 . ?
C5 C18 1.368(5) . ?
C6 C7 1.439(3) . ?
C6 H4 0.9300 . ?
C7 C16 1.352(4) . ?
C7 C8 1.505(4) . ?
C8 C9 1.533(3) . ?
C8 H15 0.9700 . ?
C8 H14 0.9700 . ?
C9 C15 1.519(4) . ?
C9 C10 1.519(4) . ?
C9 H13 0.9800 . ?
C10 C14 1.386(4) . ?
C10 C39 1.389(4) . ?
C11 C39 1.387(4) . ?
C11 C12 1.403(5) . ?
C11 H5 0.9300 . ?
C12 C13 1.338(5) . ?
C12 H2 0.9300 . ?
C13 C14 1.403(4) . ?
C13 H6 0.9300 . ?
C14 H7 0.9300 . ?
C15 H8 0.9700 . ?
C15 H9 0.9700 . ?
C17 H10 0.9600 . ?
C17 H12 0.9600 . ?
C17 H11 0.9600 . ?
C18 C19 1.381(5) . ?
C18 H16 0.9300 . ?
C19 H17 0.9300 . ?
C20 C21 1.489(5) . ?
C20 H21 0.9600 . ?
C20 H40A 0.9600 . ?
C20 H23 0.9600 . ?
C40 C29 1.378(4) . ?
C40 C37 1.380(4) . ?
C40 H40 0.9300 . ?
C21 C22 1.387(6) . ?
C21 C33 1.389(5) . ?
C22 C23 1.372(5) . ?
C22 H27 0.9300 . ?
C23 C24 1.394(4) . ?
C23 H26 0.9300 . ?
C24 C34 1.376(5) . ?
C25 C26 1.436(3) . ?
C25 H39A 0.9300 . ?
C39 H39 0.9300 . ?
C26 C35 1.353(4) . ?
C26 C27 1.506(4) . ?
C27 C28 1.540(4) . ?
C27 H29 0.9700 . ?
C27 H28 0.9700 . ?
C28 C36 1.513(4) . ?
C28 C29 1.519(4) . ?
C28 H30 0.9800 . ?
C29 C30 1.398(4) . ?
C30 C31 1.402(4) . ?
C30 H31 0.9300 . ?
C31 C32 1.355(5) . ?
C31 H32 0.9300 . ?
C32 C37 1.387(5) . ?
C32 H22 0.9300 . ?
C33 C34 1.372(5) . ?
C33 H24 0.9300 . ?
C34 H25 0.9300 . ?
C36 H35 0.9700 . ?
C36 H34 0.9700 . ?
C37 H33 0.9300 . ?
C38 H37 0.9600 . ?
C38 H38 0.9600 . ?
C38 H36 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
O2 S1 O3 116.92(15) . . ?
O2 S1 N1 112.23(12) . . ?
O3 S1 N1 107.45(15) . . ?
O2 S1 C5 109.28(15) . . ?
O3 S1 C5 108.64(15) . . ?
N1 S1 C5 101.12(12) . . ?
C6 N1 S1 116.71(19) . . ?
C16 S2 C17 102.44(18) . . ?
C25 N2 S3 116.71(19) . . ?
O7 S3 O8 116.83(15) . . ?
O7 S3 N2 107.34(15) . . ?
O8 S3 N2 112.51(12) . . ?
O7 S3 C24 108.51(15) . . ?
O8 S3 C24 108.85(15) . . ?
N2 S3 C24 101.66(12) . . ?
C35 S4 C38 101.89(18) . . ?
C16 O4 C15 115.4(2) . . ?
C35 O6 C36 115.5(2) . . ?
C2 C1 H20 109.5 . . ?
C2 C1 H1 109.5 . . ?
H20 C1 H1 109.5 . . ?
C2 C1 H3 109.5 . . ?
H20 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
C3 C2 C19 118.0(3) . . ?
C3 C2 C1 123.1(4) . . ?
C19 C2 C1 119.0(4) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H19 119.1 . . ?
C2 C3 H19 119.1 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H18 120.3 . . ?
C5 C4 H18 120.3 . . ?
C18 C5 C4 120.5(3) . . ?
C18 C5 S1 120.2(2) . . ?
C4 C5 S1 119.4(3) . . ?
N1 C6 C7 122.0(3) . . ?
N1 C6 H4 119.0 . . ?
C7 C6 H4 119.0 . . ?
C16 C7 C6 119.9(2) . . ?
C16 C7 C8 120.7(2) . . ?
C6 C7 C8 119.3(2) . . ?
C7 C8 C9 112.0(2) . . ?
C7 C8 H15 109.2 . . ?
C9 C8 H15 109.2 . . ?
C7 C8 H14 109.2 . . ?
C9 C8 H14 109.2 . . ?
H15 C8 H14 107.9 . . ?
C15 C9 C10 110.7(2) . . ?
C15 C9 C8 107.8(2) . . ?
C10 C9 C8 115.0(2) . . ?
C15 C9 H13 107.7 . . ?
C10 C9 H13 107.7 . . ?
C8 C9 H13 107.7 . . ?
C14 C10 C39 118.0(3) . . ?
C14 C10 C9 120.2(3) . . ?
C39 C10 C9 121.9(3) . . ?
C39 C11 C12 118.7(3) . . ?
C39 C11 H5 120.6 . . ?
C12 C11 H5 120.6 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H2 119.8 . . ?
C11 C12 H2 119.8 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H6 119.6 . . ?
C14 C13 H6 119.6 . . ?
C10 C14 C13 120.4(3) . . ?
C10 C14 H7 119.8 . . ?
C13 C14 H7 119.8 . . ?
O4 C15 C9 110.1(3) . . ?
O4 C15 H8 109.6 . . ?
C9 C15 H8 109.6 . . ?
O4 C15 H9 109.6 . . ?
C9 C15 H9 109.6 . . ?
H8 C15 H9 108.2 . . ?
O4 C16 C7 124.2(2) . . ?
O4 C16 S2 112.34(19) . . ?
C7 C16 S2 123.4(2) . . ?
S2 C17 H10 109.5 . . ?
S2 C17 H12 109.5 . . ?
H10 C17 H12 109.5 . . ?
S2 C17 H11 109.5 . . ?
H10 C17 H11 109.5 . . ?
H12 C17 H11 109.5 . . ?
C5 C18 C19 120.0(3) . . ?
C5 C18 H16 120.0 . . ?
C19 C18 H16 120.0 . . ?
C18 C19 C2 120.4(4) . . ?
C18 C19 H17 119.8 . . ?
C2 C19 H17 119.8 . . ?
C21 C20 H21 109.5 . . ?
C21 C20 H40A 109.5 . . ?
H21 C20 H40A 109.5 . . ?
C21 C20 H23 109.5 . . ?
H21 C20 H23 109.5 . . ?
H40A C20 H23 109.5 . . ?
C29 C40 C37 121.7(3) . . ?
C29 C40 H40 119.1 . . ?
C37 C40 H40 119.1 . . ?
C22 C21 C33 117.2(3) . . ?
C22 C21 C20 120.7(4) . . ?
C33 C21 C20 122.1(4) . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H27 119.2 . . ?
C21 C22 H27 119.2 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H26 120.1 . . ?
C24 C23 H26 120.1 . . ?
C34 C24 C23 119.5(3) . . ?
C34 C24 S3 120.6(2) . . ?
C23 C24 S3 119.9(3) . . ?
N2 C25 C26 122.1(2) . . ?
N2 C25 H39A 119.0 . . ?
C26 C25 H39A 119.0 . . ?
C11 C39 C10 121.6(3) . . ?
C11 C39 H39 119.2 . . ?
C10 C39 H39 119.2 . . ?
C35 C26 C25 119.7(2) . . ?
C35 C26 C27 120.8(2) . . ?
C25 C26 C27 119.3(2) . . ?
C26 C27 C28 111.6(2) . . ?
C26 C27 H29 109.3 . . ?
C28 C27 H29 109.3 . . ?
C26 C27 H28 109.3 . . ?
C28 C27 H28 109.3 . . ?
H29 C27 H28 108.0 . . ?
C36 C28 C29 111.1(2) . . ?
C36 C28 C27 108.0(2) . . ?
C29 C28 C27 114.4(2) . . ?
C36 C28 H30 107.7 . . ?
C29 C28 H30 107.7 . . ?
C27 C28 H30 107.7 . . ?
C40 C29 C30 117.9(3) . . ?
C40 C29 C28 122.4(3) . . ?
C30 C29 C28 119.7(3) . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H31 120.0 . . ?
C31 C30 H31 120.0 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H32 119.6 . . ?
C30 C31 H32 119.6 . . ?
C31 C32 C37 119.6(3) . . ?
C31 C32 H22 120.2 . . ?
C37 C32 H22 120.2 . . ?
C34 C33 C21 122.1(4) . . ?
C34 C33 H24 118.9 . . ?
C21 C33 H24 118.9 . . ?
C33 C34 C24 119.7(3) . . ?
C33 C34 H25 120.1 . . ?
C24 C34 H25 120.1 . . ?
C26 C35 O6 124.1(2) . . ?
C26 C35 S4 123.4(2) . . ?
O6 C35 S4 112.28(19) . . ?
O6 C36 C28 110.0(3) . . ?
O6 C36 H35 109.7 . . ?
C28 C36 H35 109.7 . . ?
O6 C36 H34 109.7 . . ?
C28 C36 H34 109.7 . . ?
H35 C36 H34 108.2 . . ?
C40 C37 C32 119.9(4) . . ?
C40 C37 H33 120.1 . . ?
C32 C37 H33 120.1 . . ?
S4 C38 H37 109.5 . . ?
S4 C38 H38 109.5 . . ?
H37 C38 H38 109.5 . . ?
S4 C38 H36 109.5 . . ?
H37 C38 H36 109.5 . . ?
H38 C38 H36 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
O2 S1 N1 C6 5.0(3) . . . . ?
O3 S1 N1 C6 -124.9(3) . . . . ?
C5 S1 N1 C6 121.3(3) . . . . ?
C25 N2 S3 O7 125.6(3) . . . . ?
C25 N2 S3 O8 -4.3(3) . . . . ?
C25 N2 S3 C24 -120.5(3) . . . . ?
C19 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C4 178.7(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C18 -0.9(4) . . . . ?
C3 C4 C5 S1 177.5(2) . . . . ?
O2 S1 C5 C18 51.8(3) . . . . ?
O3 S1 C5 C18 -179.5(2) . . . . ?
N1 S1 C5 C18 -66.7(3) . . . . ?
O2 S1 C5 C4 -126.5(2) . . . . ?
O3 S1 C5 C4 2.1(3) . . . . ?
N1 S1 C5 C4 115.0(2) . . . . ?
S1 N1 C6 C7 -177.1(2) . . . . ?
N1 C6 C7 C16 -175.1(3) . . . . ?
N1 C6 C7 C8 8.9(4) . . . . ?
C16 C7 C8 C9 8.6(4) . . . . ?
C6 C7 C8 C9 -175.4(3) . . . . ?
C7 C8 C9 C15 -42.2(3) . . . . ?
C7 C8 C9 C10 -166.1(3) . . . . ?
C15 C9 C10 C14 110.0(3) . . . . ?
C8 C9 C10 C14 -127.6(3) . . . . ?
C15 C9 C10 C39 -69.2(3) . . . . ?
C8 C9 C10 C39 53.2(4) . . . . ?
C39 C11 C12 C13 -1.2(5) . . . . ?
C11 C12 C13 C14 2.4(5) . . . . ?
C39 C10 C14 C13 0.3(4) . . . . ?
C9 C10 C14 C13 -179.0(3) . . . . ?
C12 C13 C14 C10 -2.0(5) . . . . ?
C16 O4 C15 C9 -48.3(4) . . . . ?
C10 C9 C15 O4 -171.0(2) . . . . ?
C8 C9 C15 O4 62.5(3) . . . . ?
C15 O4 C16 C7 12.0(5) . . . . ?
C15 O4 C16 S2 -171.6(3) . . . . ?
C6 C7 C16 O4 -167.4(3) . . . . ?
C8 C7 C16 O4 8.6(5) . . . . ?
C6 C7 C16 S2 16.7(5) . . . . ?
C8 C7 C16 S2 -167.4(2) . . . . ?
C17 S2 C16 O4 36.4(3) . . . . ?
C17 S2 C16 C7 -147.2(3) . . . . ?
C4 C5 C18 C19 0.1(5) . . . . ?
S1 C5 C18 C19 -178.3(2) . . . . ?
C5 C18 C19 C2 0.8(5) . . . . ?
C3 C2 C19 C18 -1.0(5) . . . . ?
C1 C2 C19 C18 -179.5(3) . . . . ?
C33 C21 C22 C23 -0.2(5) . . . . ?
C20 C21 C22 C23 -177.9(3) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C22 C23 C24 C34 1.8(4) . . . . ?
C22 C23 C24 S3 -177.6(2) . . . . ?
O7 S3 C24 C34 179.3(2) . . . . ?
O8 S3 C24 C34 -52.5(3) . . . . ?
N2 S3 C24 C34 66.4(3) . . . . ?
O7 S3 C24 C23 -1.3(3) . . . . ?
O8 S3 C24 C23 126.8(2) . . . . ?
N2 S3 C24 C23 -114.2(2) . . . . ?
S3 N2 C25 C26 177.0(2) . . . . ?
C12 C11 C39 C10 -0.5(5) . . . . ?
C14 C10 C39 C11 1.0(4) . . . . ?
C9 C10 C39 C11 -179.8(3) . . . . ?
N2 C25 C26 C35 175.3(3) . . . . ?
N2 C25 C26 C27 -9.9(5) . . . . ?
C35 C26 C27 C28 -9.4(4) . . . . ?
C25 C26 C27 C28 175.8(3) . . . . ?
C26 C27 C28 C36 42.3(4) . . . . ?
C26 C27 C28 C29 166.5(3) . . . . ?
C37 C40 C29 C30 -0.6(5) . . . . ?
C37 C40 C29 C28 179.8(3) . . . . ?
C36 C28 C29 C40 69.5(4) . . . . ?
C27 C28 C29 C40 -53.0(4) . . . . ?
C36 C28 C29 C30 -110.0(3) . . . . ?
C27 C28 C29 C30 127.4(3) . . . . ?
C40 C29 C30 C31 -0.6(4) . . . . ?
C28 C29 C30 C31 178.9(3) . . . . ?
C29 C30 C31 C32 1.5(5) . . . . ?
C30 C31 C32 C37 -1.1(5) . . . . ?
C22 C21 C33 C34 2.0(5) . . . . ?
C20 C21 C33 C34 179.7(3) . . . . ?
C21 C33 C34 C24 -1.9(5) . . . . ?
C23 C24 C34 C33 -0.1(4) . . . . ?
S3 C24 C34 C33 179.3(2) . . . . ?
C25 C26 C35 O6 168.2(3) . . . . ?
C27 C26 C35 O6 -6.5(5) . . . . ?
C25 C26 C35 S4 -18.2(5) . . . . ?
C27 C26 C35 S4 167.0(3) . . . . ?
C36 O6 C35 C26 -14.0(5) . . . . ?
C36 O6 C35 S4 171.8(3) . . . . ?
C38 S4 C35 C26 148.0(3) . . . . ?
C38 S4 C35 O6 -37.7(3) . . . . ?
C35 O6 C36 C28 49.3(4) . . . . ?
C29 C28 C36 O6 171.2(2) . . . . ?
C27 C28 C36 O6 -62.7(3) . . . . ?
C29 C40 C37 C32 1.0(5) . . . . ?
C31 C32 C37 C40 -0.1(5) . . . . ?

_refine_diff_density_max         0.219
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.032

