# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2531523'
loop_
_audit_author_name
_audit_author_address
'VENKATACHALAM RAJESHKUMAR'
;National Institute of Technology Warangal
India
;
_audit_update_record             
;
2026-02-17 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H33 N3 O4 S4'
_chemical_formula_sum            'C36 H33 N3 O4 S4'
_chemical_formula_weight         699.89

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1897(13)
_cell_length_b                   17.432(2)
_cell_length_c                   17.3845(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.838(4)
_cell_angle_gamma                90
_cell_volume                     3805.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      4.673
_cell_measurement_theta_max      51.150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_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 axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44463
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.697
_diffrn_reflns_theta_max         28.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8821
_reflns_number_gt                4477
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1072P)²+7.6702P] 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         8821
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1176
_refine_ls_wR_factor_ref         0.3596
_refine_ls_wR_factor_gt          0.3054
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_restrained_S_all      1.393
_refine_ls_shift/su_max          0.003
_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
C1 C 0.5952(6) 0.5001(5) 0.6529(4) 0.0616(19) Uani 1 1 d . . . . .
H1 H 0.6228 0.5490 0.6516 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5562(6) 0.4776(6) 0.7142(5) 0.074(2) Uani 1 1 d . . . . .
H2 H 0.5576 0.5120 0.7554 0.089 Uiso 1 1 calc R U . . .
C3 C 0.5152(6) 0.4054(6) 0.7161(4) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.4906 0.3922 0.7591 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5092(5) 0.3519(5) 0.6566(4) 0.0575(18) Uani 1 1 d . . . . .
H4 H 0.4815 0.3032 0.6587 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5470(4) 0.3743(4) 0.5923(3) 0.0445(14) Uani 1 1 d . . . . .
C6 C 0.5915(5) 0.4465(4) 0.5929(4) 0.0456(15) Uani 1 1 d . . . . .
C7 C 0.5525(5) 0.3358(4) 0.5211(3) 0.0431(14) Uani 1 1 d . . . . .
C8 C 0.6013(5) 0.3861(4) 0.4827(4) 0.0445(14) Uani 1 1 d . . . . .
C9 C 0.6805(6) 0.5194(4) 0.5076(5) 0.0596(18) Uani 1 1 d . . . . .
H9A H 0.6514 0.5658 0.5235 0.072 Uiso 1 1 calc R U . . .
H9B H 0.6693 0.5219 0.4499 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7998(6) 0.5155(5) 0.5520(7) 0.092(3) Uani 1 1 d . . . . .
H10A H 0.8307 0.4737 0.5309 0.138 Uiso 1 1 calc R U . . .
H10B H 0.8109 0.5075 0.6086 0.138 Uiso 1 1 calc R U . . .
H10C H 0.8330 0.5627 0.5444 0.138 Uiso 1 1 calc R U . . .
C11 C 0.7367(5) 0.3047(4) 0.4177(4) 0.0461(15) Uani 1 1 d . . . . .
C12 C 0.7923(6) 0.2844(4) 0.4967(4) 0.0590(18) Uani 1 1 d . . . . .
H12 H 0.7731 0.3057 0.5393 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8761(6) 0.2326(5) 0.5126(5) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.9136 0.2202 0.5657 0.089 Uiso 1 1 calc R U . . .
C14 C 0.9038(6) 0.1996(5) 0.4498(6) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.9601 0.1651 0.4603 0.088 Uiso 1 1 calc R U . . .
C15 C 0.8465(6) 0.2186(5) 0.3708(5) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.8641 0.1957 0.3283 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7636(5) 0.2712(4) 0.3540(4) 0.0497(16) Uani 1 1 d . . . . .
C17 C 0.7997(6) 0.4243(4) 0.2638(4) 0.0577(18) Uani 1 1 d . . . . .
C18 C 0.8940(7) 0.4311(5) 0.3245(6) 0.088(3) Uani 1 1 d . . . . .
H18 H 0.9403 0.3895 0.3380 0.106 Uiso 1 1 calc R U . . .
C19 C 0.9213(7) 0.5011(6) 0.3666(7) 0.098(3) Uani 1 1 d . . . . .
H19 H 0.9855 0.5058 0.4078 0.117 Uiso 1 1 calc R U . . .
C20 C 0.8525(7) 0.5620(5) 0.3466(5) 0.073(2) Uani 1 1 d . . . . .
C21 C 0.7593(8) 0.5538(6) 0.2887(6) 0.085(3) Uani 1 1 d . . . . .
H21 H 0.7126 0.5952 0.2759 0.102 Uiso 1 1 calc R U . . .
C22 C 0.7301(7) 0.4844(6) 0.2465(5) 0.080(2) Uani 1 1 d . . . . .
H22 H 0.6641 0.4795 0.2074 0.096 Uiso 1 1 calc R U . . .
C23 C 0.8844(10) 0.6365(6) 0.3910(8) 0.123(4) Uani 1 1 d . . . . .
H23A H 0.9372 0.6270 0.4420 0.184 Uiso 1 1 calc R U . . .
H23B H 0.8231 0.6600 0.3998 0.184 Uiso 1 1 calc R U . . .
H23C H 0.9134 0.6702 0.3593 0.184 Uiso 1 1 calc R U . . .
C24 C 0.3710(5) 0.2525(4) 0.4489(4) 0.0514(16) Uani 1 1 d . . . . .
C25 C 0.3053(6) 0.2328(4) 0.4963(5) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.3356 0.2181 0.5499 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1957(7) 0.2355(5) 0.4632(6) 0.079(2) Uani 1 1 d . . . . .
H26 H 0.1530 0.2227 0.4951 0.094 Uiso 1 1 calc R U . . .
C27 C 0.1495(7) 0.2563(5) 0.3856(6) 0.082(3) Uani 1 1 d . . . . .
H27 H 0.0757 0.2562 0.3643 0.099 Uiso 1 1 calc R U . . .
C28 C 0.2113(6) 0.2778(5) 0.3370(5) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.1794 0.2941 0.2841 0.083 Uiso 1 1 calc R U . . .
C29 C 0.3221(5) 0.2746(4) 0.3690(4) 0.0515(16) Uani 1 1 d . . . . .
C30 C 0.4138(6) 0.1483(5) 0.2768(4) 0.0614(19) Uani 1 1 d . . . . .
C31 C 0.3325(7) 0.1003(5) 0.2746(6) 0.081(2) Uani 1 1 d . . . . .
H31 H 0.2622 0.1158 0.2517 0.098 Uiso 1 1 calc R U . . .
C32 C 0.3562(10) 0.0278(7) 0.3069(8) 0.108(3) Uani 1 1 d . . . . .
H32 H 0.3006 -0.0057 0.3054 0.129 Uiso 1 1 calc R U . . .
C33 C 0.4592(11) 0.0035(6) 0.3413(8) 0.104(3) Uani 1 1 d . . . . .
C34 C 0.5391(9) 0.0572(8) 0.3416(8) 0.115(4) Uani 1 1 d . . . . .
H34 H 0.6099 0.0433 0.3649 0.138 Uiso 1 1 calc R U . . .
C35 C 0.5172(7) 0.1276(6) 0.3096(6) 0.085(3) Uani 1 1 d . . . . .
H35 H 0.5718 0.1614 0.3099 0.102 Uiso 1 1 calc R U . . .
C36 C 0.4873(13) -0.0749(7) 0.3787(10) 0.163(6) Uani 1 1 d . . . . .
H36A H 0.4331 -0.0915 0.4013 0.245 Uiso 1 1 calc R U . . .
H36B H 0.5545 -0.0725 0.4205 0.245 Uiso 1 1 calc R U . . .
H36C H 0.4921 -0.1107 0.3379 0.245 Uiso 1 1 calc R U . . .
N1 N 0.6259(4) 0.4544(3) 0.5253(3) 0.0462(12) Uani 1 1 d . . . . .
N2 N 0.7062(5) 0.2880(4) 0.2725(3) 0.0630(16) Uani 1 1 d . . . . .
H2A H 0.6413 0.2730 0.2527 0.076 Uiso 1 1 calc R U . . .
N3 N 0.3865(4) 0.2950(3) 0.3191(3) 0.0556(14) Uani 1 1 d . . . . .
H3A H 0.4268 0.3348 0.3306 0.067 Uiso 1 1 calc R U . . .
O1 O 0.8588(6) 0.2956(4) 0.2181(4) 0.105(2) Uani 1 1 d . . . . .
O2 O 0.6807(6) 0.3467(4) 0.1412(3) 0.112(2) Uani 1 1 d . . . . .
O3 O 0.4706(4) 0.2713(4) 0.2154(3) 0.0766(16) Uani 1 1 d . . . . .
O4 O 0.2787(4) 0.2441(4) 0.1853(3) 0.0789(16) Uani 1 1 d . . . . .
S1 S 0.63198(13) 0.37345(11) 0.39201(9) 0.0516(5) Uani 1 1 d . . . . .
S2 S 0.7630(2) 0.33570(14) 0.21606(13) 0.0784(7) Uani 1 1 d . . . . .
S3 S 0.51120(14) 0.24278(10) 0.48959(10) 0.0527(5) Uani 1 1 d . . . . .
S4 S 0.38348(15) 0.24266(12) 0.24011(10) 0.0602(5) 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
C1 C2 1.375(11) . ?
C1 C6 1.390(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(9) . ?
C5 C7 1.430(8) . ?
C6 N1 1.391(8) . ?
C7 C8 1.375(8) . ?
C7 S3 1.745(7) . ?
C8 N1 1.386(8) . ?
C8 S1 1.757(6) . ?
C9 N1 1.426(8) . ?
C9 C10 1.527(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.391(9) . ?
C11 C16 1.390(8) . ?
C11 S1 1.779(7) . ?
C12 C13 1.388(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(10) . ?
C15 H15 0.9300 . ?
C16 N2 1.418(9) . ?
C17 C22 1.365(11) . ?
C17 C18 1.368(11) . ?
C17 S2 1.750(8) . ?
C18 C19 1.412(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.338(12) . ?
C20 C23 1.504(13) . ?
C21 C22 1.406(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.395(9) . ?
C24 C25 1.410(9) . ?
C24 S3 1.774(7) . ?
C25 C26 1.383(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.349(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(10) . ?
C28 H28 0.9300 . ?
C29 N3 1.433(8) . ?
C30 C31 1.351(11) . ?
C30 C35 1.356(11) . ?
C30 S4 1.765(8) . ?
C31 C32 1.381(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.408(16) . ?
C33 C36 1.510(15) . ?
C34 C35 1.342(15) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N2 S2 1.632(6) . ?
N2 H2A 0.8600 . ?
N3 S4 1.639(6) . ?
N3 H3A 0.8600 . ?
O1 S2 1.436(7) . ?
O2 S2 1.430(7) . ?
O3 S4 1.434(5) . ?
O4 S4 1.418(5) . ?

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
C2 C1 C6 117.0(8) . . ?
C2 C1 H1 121.5 . . ?
C6 C1 H1 121.5 . . ?
C1 C2 C3 121.5(7) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 122.4(7) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.0(7) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 C7 107.4(5) . . ?
C4 C5 C7 132.9(6) . . ?
C1 C6 N1 128.5(7) . . ?
C1 C6 C5 122.3(6) . . ?
N1 C6 C5 109.3(5) . . ?
C8 C7 C5 106.0(6) . . ?
C8 C7 S3 126.0(5) . . ?
C5 C7 S3 127.9(5) . . ?
C7 C8 N1 110.8(5) . . ?
C7 C8 S1 128.7(5) . . ?
N1 C8 S1 120.4(4) . . ?
N1 C9 C10 111.5(6) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.6(6) . . ?
C12 C11 S1 123.6(5) . . ?
C16 C11 S1 116.8(5) . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.2(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.2(7) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.3(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 119.2(7) . . ?
C15 C16 N2 119.4(6) . . ?
C11 C16 N2 121.4(6) . . ?
C22 C17 C18 119.7(8) . . ?
C22 C17 S2 120.2(7) . . ?
C18 C17 S2 119.8(6) . . ?
C17 C18 C19 120.1(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.6(9) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.6(9) . . ?
C21 C20 C23 121.7(9) . . ?
C19 C20 C23 118.7(10) . . ?
C20 C21 C22 121.7(8) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C21 119.2(8) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 118.0(7) . . ?
C29 C24 S3 122.1(5) . . ?
C25 C24 S3 119.7(6) . . ?
C26 C25 C24 120.0(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 121.3(7) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.7(8) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 118.8(8) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C24 C29 C28 121.1(6) . . ?
C24 C29 N3 119.5(6) . . ?
C28 C29 N3 119.4(6) . . ?
C31 C30 C35 122.3(8) . . ?
C31 C30 S4 118.5(7) . . ?
C35 C30 S4 119.2(6) . . ?
C30 C31 C32 118.5(9) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 122.0(10) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 115.8(10) . . ?
C32 C33 C36 123.1(12) . . ?
C34 C33 C36 121.0(12) . . ?
C35 C34 C33 122.8(10) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C30 118.6(9) . . ?
C34 C35 H35 120.7 . . ?
C30 C35 H35 120.7 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8 N1 C6 106.4(5) . . ?
C8 N1 C9 128.2(5) . . ?
C6 N1 C9 125.3(6) . . ?
C16 N2 S2 120.2(5) . . ?
C16 N2 H2A 119.9 . . ?
S2 N2 H2A 119.9 . . ?
C29 N3 S4 120.2(5) . . ?
C29 N3 H3A 119.9 . . ?
S4 N3 H3A 119.9 . . ?
C8 S1 C11 103.5(3) . . ?
O2 S2 O1 120.3(4) . . ?
O2 S2 N2 104.8(4) . . ?
O1 S2 N2 107.5(4) . . ?
O2 S2 C17 109.6(4) . . ?
O1 S2 C17 107.8(4) . . ?
N2 S2 C17 106.0(3) . . ?
C7 S3 C24 102.9(3) . . ?
O4 S4 O3 119.9(3) . . ?
O4 S4 N3 108.7(3) . . ?
O3 S4 N3 103.9(3) . . ?
O4 S4 C30 109.0(4) . . ?
O3 S4 C30 108.6(4) . . ?
N3 S4 C30 105.7(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
C6 C1 C2 C3 -0.1(11) . . . . ?
C1 C2 C3 C4 -1.0(12) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
C3 C4 C5 C6 2.5(9) . . . . ?
C3 C4 C5 C7 -179.2(6) . . . . ?
C2 C1 C6 N1 -179.6(6) . . . . ?
C2 C1 C6 C5 2.5(10) . . . . ?
C4 C5 C6 C1 -3.7(9) . . . . ?
C7 C5 C6 C1 177.6(6) . . . . ?
C4 C5 C6 N1 178.0(5) . . . . ?
C7 C5 C6 N1 -0.7(7) . . . . ?
C6 C5 C7 C8 0.8(7) . . . . ?
C4 C5 C7 C8 -177.7(6) . . . . ?
C6 C5 C7 S3 178.5(5) . . . . ?
C4 C5 C7 S3 0.1(10) . . . . ?
C5 C7 C8 N1 -0.6(7) . . . . ?
S3 C7 C8 N1 -178.4(4) . . . . ?
C5 C7 C8 S1 179.9(5) . . . . ?
S3 C7 C8 S1 2.1(9) . . . . ?
C16 C11 C12 C13 1.8(11) . . . . ?
S1 C11 C12 C13 -177.3(6) . . . . ?
C11 C12 C13 C14 -1.3(13) . . . . ?
C12 C13 C14 C15 -0.3(13) . . . . ?
C13 C14 C15 C16 1.3(12) . . . . ?
C14 C15 C16 C11 -0.8(11) . . . . ?
C14 C15 C16 N2 -179.0(7) . . . . ?
C12 C11 C16 C15 -0.8(10) . . . . ?
S1 C11 C16 C15 178.4(5) . . . . ?
C12 C11 C16 N2 177.4(6) . . . . ?
S1 C11 C16 N2 -3.4(8) . . . . ?
C22 C17 C18 C19 -2.9(13) . . . . ?
S2 C17 C18 C19 -176.1(7) . . . . ?
C17 C18 C19 C20 0.3(15) . . . . ?
C18 C19 C20 C21 1.5(15) . . . . ?
C18 C19 C20 C23 -178.5(9) . . . . ?
C19 C20 C21 C22 -0.9(14) . . . . ?
C23 C20 C21 C22 179.2(9) . . . . ?
C18 C17 C22 C21 3.5(12) . . . . ?
S2 C17 C22 C21 176.7(6) . . . . ?
C20 C21 C22 C17 -1.7(13) . . . . ?
C29 C24 C25 C26 0.3(11) . . . . ?
S3 C24 C25 C26 -175.8(6) . . . . ?
C24 C25 C26 C27 0.4(13) . . . . ?
C25 C26 C27 C28 -1.8(14) . . . . ?
C26 C27 C28 C29 2.5(13) . . . . ?
C25 C24 C29 C28 0.4(10) . . . . ?
S3 C24 C29 C28 176.5(5) . . . . ?
C25 C24 C29 N3 180.0(6) . . . . ?
S3 C24 C29 N3 -4.0(9) . . . . ?
C27 C28 C29 C24 -1.9(11) . . . . ?
C27 C28 C29 N3 178.6(7) . . . . ?
C35 C30 C31 C32 0.0(14) . . . . ?
S4 C30 C31 C32 -176.8(8) . . . . ?
C30 C31 C32 C33 0.3(16) . . . . ?
C31 C32 C33 C34 0.1(17) . . . . ?
C31 C32 C33 C36 178.7(12) . . . . ?
C32 C33 C34 C35 -0.8(18) . . . . ?
C36 C33 C34 C35 -179.5(12) . . . . ?
C33 C34 C35 C30 1.1(17) . . . . ?
C31 C30 C35 C34 -0.7(14) . . . . ?
S4 C30 C35 C34 176.1(8) . . . . ?
C7 C8 N1 C6 0.2(7) . . . . ?
S1 C8 N1 C6 179.7(4) . . . . ?
C7 C8 N1 C9 177.1(6) . . . . ?
S1 C8 N1 C9 -3.4(9) . . . . ?
C1 C6 N1 C8 -177.8(6) . . . . ?
C5 C6 N1 C8 0.3(6) . . . . ?
C1 C6 N1 C9 5.2(10) . . . . ?
C5 C6 N1 C9 -176.7(6) . . . . ?
C10 C9 N1 C8 -93.2(8) . . . . ?
C10 C9 N1 C6 83.2(8) . . . . ?
C15 C16 N2 S2 -69.7(8) . . . . ?
C11 C16 N2 S2 112.2(6) . . . . ?
C24 C29 N3 S4 115.0(6) . . . . ?
C28 C29 N3 S4 -65.5(8) . . . . ?
C7 C8 S1 C11 -70.4(6) . . . . ?
N1 C8 S1 C11 110.1(5) . . . . ?
C12 C11 S1 C8 -13.6(7) . . . . ?
C16 C11 S1 C8 167.3(5) . . . . ?
C16 N2 S2 O2 -175.9(6) . . . . ?
C16 N2 S2 O1 55.1(6) . . . . ?
C16 N2 S2 C17 -59.9(6) . . . . ?
C22 C17 S2 O2 23.8(7) . . . . ?
C18 C17 S2 O2 -162.9(7) . . . . ?
C22 C17 S2 O1 156.5(6) . . . . ?
C18 C17 S2 O1 -30.3(8) . . . . ?
C22 C17 S2 N2 -88.7(7) . . . . ?
C18 C17 S2 N2 84.5(7) . . . . ?
C8 C7 S3 C24 -104.6(6) . . . . ?
C5 C7 S3 C24 78.0(6) . . . . ?
C29 C24 S3 C7 85.9(6) . . . . ?
C25 C24 S3 C7 -98.2(6) . . . . ?
C29 N3 S4 O4 61.8(6) . . . . ?
C29 N3 S4 O3 -169.4(5) . . . . ?
C29 N3 S4 C30 -55.1(6) . . . . ?
C31 C30 S4 O4 -23.0(7) . . . . ?
C35 C30 S4 O4 160.0(7) . . . . ?
C31 C30 S4 O3 -155.2(6) . . . . ?
C35 C30 S4 O3 27.8(7) . . . . ?
C31 C30 S4 N3 93.7(7) . . . . ?
C35 C30 S4 N3 -83.2(7) . . . . ?

_refine_diff_density_max         3.472
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.186

