# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 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. 
# 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 2252673'
loop_
_audit_author_name
_audit_author_address
'Shaikh Mobin'
;IIT Indore
India
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H31 N3 O2 S2'
_chemical_formula_weight         649.80

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                   8.0182(3)
_cell_length_b                   14.2098(10)
_cell_length_c                   15.2021(10)
_cell_angle_alpha                85.714(6)
_cell_angle_beta                 83.289(4)
_cell_angle_gamma                80.170(5)
_cell_volume                     1692.30(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4849
_cell_measurement_theta_min      3.6510
_cell_measurement_theta_max      28.2360

_exptl_crystal_description       block
_exptl_crystal_colour            golden
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_T_min  0.31438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.361
_oxdiff_exptl_absorpt_empirical_full_max 3.802
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            16587
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         29.840
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8026
_reflns_number_gt                4147
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.1453P)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         8026
_refine_ls_number_parameters     491
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2903
_refine_ls_wR_factor_gt          0.2177
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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 0.66139(12) -0.05941(8) 0.27095(8) 0.0698(4) Uani 1 1 d . . . . .
S2 S 0.33864(9) 0.29962(6) 0.53133(5) 0.0455(3) Uani 1 1 d . . . . .
O1 O 0.4160(3) 0.37017(17) 0.47579(17) 0.0557(6) Uani 1 1 d . . . . .
O2 O 0.4222(3) 0.2626(2) 0.60814(16) 0.0691(8) Uani 1 1 d . . . . .
N1 N 0.7715(3) 0.0013(2) 0.40632(19) 0.0523(7) Uani 1 1 d . . . . .
N2 N 0.0307(4) 0.2766(3) 0.4362(2) 0.0775(12) Uani 1 1 d . U . . .
N3 N -0.2129(5) 0.6936(3) 0.9484(2) 0.0759(10) Uani 1 1 d . . . . .
C1 C 0.9023(4) -0.0656(2) 0.3693(2) 0.0514(8) Uani 1 1 d . . . . .
C2 C 1.0625(4) -0.0919(3) 0.3985(3) 0.0649(10) Uani 1 1 d . . . . .
H2 H 1.090015 -0.065479 0.447979 0.078 Uiso 1 1 calc R U . . .
C3 C 1.1792(5) -0.1578(3) 0.3525(3) 0.0737(12) Uani 1 1 d . . . . .
H3 H 1.287205 -0.174901 0.371226 0.088 Uiso 1 1 calc R U . . .
C4 C 1.1428(5) -0.1991(3) 0.2809(3) 0.0801(13) Uani 1 1 d . . . . .
H4 H 1.225001 -0.244161 0.252283 0.096 Uiso 1 1 calc R U . . .
C5 C 0.9835(5) -0.1745(3) 0.2497(3) 0.0804(13) Uani 1 1 d . . . . .
H5 H 0.957628 -0.202757 0.200842 0.096 Uiso 1 1 calc R U . . .
C6 C 0.8642(4) -0.1061(3) 0.2943(3) 0.0598(10) Uani 1 1 d . . . . .
C7 C 0.6395(4) 0.0099(2) 0.3624(2) 0.0459(7) Uani 1 1 d . . . . .
C8 C 0.4802(4) 0.0767(2) 0.3847(2) 0.0485(8) Uani 1 1 d . . . . .
C9 C 0.3414(4) 0.0811(3) 0.3365(3) 0.0584(9) Uani 1 1 d . . . . .
H9 H 0.348637 0.039093 0.291674 0.070 Uiso 1 1 calc R U . . .
C10 C 0.1946(4) 0.1452(3) 0.3529(3) 0.0620(10) Uani 1 1 d . . . . .
H10 H 0.103525 0.144504 0.320392 0.074 Uiso 1 1 calc R U . . .
C11 C 0.1798(4) 0.2120(3) 0.4181(2) 0.0530(9) Uani 1 1 d . . . . .
C12 C 0.3229(4) 0.2084(2) 0.4652(2) 0.0433(7) Uani 1 1 d . . . . .
C13 C 0.4673(4) 0.1400(2) 0.4499(2) 0.0438(7) Uani 1 1 d . . . . .
H13 H 0.556708 0.137105 0.484457 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0004(4) 0.3344(3) 0.5072(2) 0.0504(8) Uani 1 1 d . . . . .
C15 C -0.1605(4) 0.3869(2) 0.5297(2) 0.0492(8) Uani 1 1 d . . . . .
H15 H -0.246533 0.385584 0.493898 0.059 Uiso 1 1 calc R U . . .
C16 C -0.1954(4) 0.4402(2) 0.6027(2) 0.0453(7) Uani 1 1 d . . . . .
H16 H -0.305539 0.472461 0.616004 0.054 Uiso 1 1 calc R U . . .
C17 C -0.0725(4) 0.4481(2) 0.6580(2) 0.0428(7) Uani 1 1 d . . . . .
C18 C 0.0900(4) 0.3997(2) 0.6352(2) 0.0430(7) Uani 1 1 d . . . . .
H18 H 0.175961 0.403792 0.670206 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1272(3) 0.3454(2) 0.5616(2) 0.0425(7) Uani 1 1 d . . . . .
C20 C -0.1123(4) 0.5081(2) 0.7357(2) 0.0459(8) Uani 1 1 d . . . . .
C21 C -0.2435(4) 0.5864(3) 0.7371(2) 0.0554(9) Uani 1 1 d . . . . .
H21 H -0.309857 0.598983 0.690064 0.067 Uiso 1 1 calc R U . . .
C22 C -0.2764(4) 0.6456(3) 0.8074(2) 0.0601(10) Uani 1 1 d . . . . .
H22 H -0.364852 0.697294 0.806957 0.072 Uiso 1 1 calc R U . . .
C23 C -0.1808(5) 0.6293(3) 0.8776(2) 0.0583(9) Uani 1 1 d . . . . .
C24 C -0.0498(6) 0.5516(3) 0.8776(2) 0.0717(11) Uani 1 1 d . . . . .
H24 H 0.016765 0.539753 0.924629 0.086 Uiso 1 1 calc R U . . .
C25 C -0.0182(5) 0.4919(3) 0.8080(2) 0.0627(10) Uani 1 1 d . . . . .
H25 H 0.068470 0.439362 0.809484 0.075 Uiso 1 1 calc R U . . .
C26 C -0.2961(5) 0.6669(3) 1.0299(2) 0.0576(9) Uani 1 1 d . . . . .
C27 C -0.3621(5) 0.5828(3) 1.0435(3) 0.0724(12) Uani 1 1 d . . . . .
H27 H -0.351985 0.542408 0.997083 0.087 Uiso 1 1 calc R U . . .
C28 C -0.4425(6) 0.5579(4) 1.1245(3) 0.0841(14) Uani 1 1 d . . . . .
H28 H -0.484614 0.500443 1.132714 0.101 Uiso 1 1 calc R U . . .
C29 C -0.4610(6) 0.6171(4) 1.1932(3) 0.0844(14) Uani 1 1 d . . . . .
H29 H -0.517050 0.600789 1.247877 0.101 Uiso 1 1 calc R U . . .
C30 C -0.3963(6) 0.7000(4) 1.1804(3) 0.0764(12) Uani 1 1 d . . . . .
H30 H -0.407122 0.739951 1.227179 0.092 Uiso 1 1 calc R U . . .
C31 C -0.3161(5) 0.7257(3) 1.1008(2) 0.0649(10) Uani 1 1 d . . . . .
H31 H -0.274134 0.783219 1.093585 0.078 Uiso 1 1 calc R U . . .
C38 C -0.2087(10) 0.2514(6) 0.3629(5) 0.0472(19) Uani 0.452(6) 1 d D U P A 1
H38A H -0.285104 0.266436 0.416110 0.057 Uiso 0.452(6) 1 calc R U P A 1
H38B H -0.160002 0.184131 0.367951 0.057 Uiso 0.452(6) 1 calc R U P A 1
C39 C -0.0666(9) 0.3118(5) 0.3548(5) 0.0418(18) Uani 0.452(6) 1 d . U P A 1
H39A H -0.113002 0.379414 0.356748 0.050 Uiso 0.452(6) 1 calc R U P A 1
H39B H 0.007210 0.301128 0.299975 0.050 Uiso 0.452(6) 1 calc R U P A 1
C40 C -0.309(3) 0.271(2) 0.2816(13) 0.065(5) Uani 0.452(6) 1 d D U P A 1
H40A H -0.234808 0.252599 0.229265 0.098 Uiso 0.452(6) 1 calc R U P A 1
H40B H -0.354882 0.337671 0.275686 0.098 Uiso 0.452(6) 1 calc R U P A 1
H40C H -0.400537 0.234223 0.288908 0.098 Uiso 0.452(6) 1 calc R U P A 1
C38A C -0.1572(9) 0.3087(6) 0.3202(5) 0.063(2) Uani 0.548(6) 1 d D U P A 2
H38C H -0.170593 0.375457 0.333577 0.076 Uiso 0.548(6) 1 calc R U P A 2
H38D H -0.055727 0.295095 0.278735 0.076 Uiso 0.548(6) 1 calc R U P A 2
C39A C -0.1314(7) 0.2478(5) 0.4042(5) 0.0474(16) Uani 0.548(6) 1 d . U P A 2
H39C H -0.112746 0.180337 0.392836 0.057 Uiso 0.548(6) 1 calc R U P A 2
H39D H -0.229049 0.261258 0.448116 0.057 Uiso 0.548(6) 1 calc R U P A 2
C40A C -0.307(2) 0.2942(18) 0.2763(14) 0.084(7) Uani 0.548(6) 1 d D U P A 2
H40D H -0.409238 0.309731 0.315939 0.127 Uiso 0.548(6) 1 calc R U P A 2
H40E H -0.294570 0.228629 0.261652 0.127 Uiso 0.548(6) 1 calc R U P A 2
H40F H -0.314997 0.334941 0.223132 0.127 Uiso 0.548(6) 1 calc R U P A 2
C32 C -0.0731(17) 0.7501(8) 0.9492(6) 0.077(3) Uani 0.452(6) 1 d . . P A 1
C33 C 0.0721(17) 0.7311(10) 0.9960(9) 0.104(4) Uani 0.452(6) 1 d . . P A 1
H33 H 0.090450 0.674588 1.031118 0.125 Uiso 0.452(6) 1 calc R U P A 1
C34 C 0.185(2) 0.7917(18) 0.9918(11) 0.162(9) Uani 0.452(6) 1 d . . P A 1
H34 H 0.274415 0.776532 1.026837 0.194 Uiso 0.452(6) 1 calc R U P A 1
C35 C 0.176(5) 0.868(3) 0.9430(16) 0.26(2) Uani 0.452(6) 1 d . . P A 1
H35 H 0.260349 0.906427 0.939508 0.314 Uiso 0.452(6) 1 calc R U P A 1
C32A C -0.2240(15) 0.7991(7) 0.9239(5) 0.084(3) Uani 0.548(6) 1 d . . P A 2
C33A C -0.370(2) 0.8674(8) 0.9306(7) 0.138(5) Uani 0.548(6) 1 d . . P A 2
H33A H -0.474715 0.848580 0.949717 0.166 Uiso 0.548(6) 1 calc R U P A 2
C35A C -0.176(6) 0.973(2) 0.8727(15) 0.27(2) Uani 0.548(6) 1 d . . P A 2
H35A H -0.163599 1.029500 0.839639 0.323 Uiso 0.548(6) 1 calc R U P A 2
C34A C -0.363(4) 0.9646(11) 0.9088(12) 0.201(10) Uani 0.548(6) 1 d . . P A 2
H34A H -0.453313 1.014895 0.914884 0.241 Uiso 0.548(6) 1 calc R U P A 2
C36 C 0.003(3) 0.8986(11) 0.8830(12) 0.276(11) Uani 1 1 d . . . . .
H36 H -0.026400 0.955629 0.850102 0.331 Uiso 1 1 calc R U . A 1
C37 C -0.0773(11) 0.8265(6) 0.8930(4) 0.142(3) Uani 1 1 d . . . . .
H37 H -0.155178 0.828504 0.851899 0.171 Uiso 1 1 calc R U . A 1


_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 C6 1.715(4) . ?
S1 C7 1.738(3) . ?
S2 O2 1.435(2) . ?
S2 O1 1.438(3) . ?
S2 C12 1.728(3) . ?
S2 C19 1.731(3) . ?
N1 C7 1.299(4) . ?
N1 C1 1.386(4) . ?
N2 C14 1.379(4) . ?
N2 C11 1.391(4) . ?
N2 C39 1.547(8) . ?
N2 C39A 1.566(7) . ?
N3 C26 1.395(5) . ?
N3 C23 1.436(4) . ?
N3 C32 1.487(11) . ?
N3 C32A 1.509(10) . ?
C1 C2 1.390(5) . ?
C1 C6 1.401(5) . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
C7 C8 1.477(4) . ?
C8 C13 1.372(5) . ?
C8 C9 1.392(5) . ?
C9 C10 1.370(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(4) . ?
C12 C13 1.387(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(4) . ?
C14 C19 1.418(4) . ?
C15 C16 1.366(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(4) . ?
C17 C20 1.483(4) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9300 . ?
C20 C25 1.387(5) . ?
C20 C21 1.394(5) . ?
C21 C22 1.382(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(6) . ?
C24 C25 1.379(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.380(5) . ?
C26 C31 1.390(5) . ?
C27 C28 1.373(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.358(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.358(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C38 C39 1.529(11) . ?
C38 C40 1.536(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38A C40A 1.494(13) . ?
C38A C39A 1.504(11) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C32 C37 1.328(12) . ?
C32 C33 1.412(17) . ?
C33 C34 1.344(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.27(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.73(4) . ?
C35 H35 0.9300 . ?
C32A C37 1.325(11) . ?
C32A C33A 1.388(16) . ?
C33A C34A 1.406(19) . ?
C33A H33A 0.9300 . ?
C35A C34A 1.55(4) . ?
C35A C36 1.65(4) . ?
C35A H35A 0.9300 . ?
C34A H34A 0.9300 . ?
C36 C37 1.292(13) . ?
C36 H36 0.9300 . ?
C37 H37 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
C6 S1 C7 88.79(17) . . ?
O2 S2 O1 115.85(16) . . ?
O2 S2 C12 110.85(16) . . ?
O1 S2 C12 107.36(14) . . ?
O2 S2 C19 110.54(14) . . ?
O1 S2 C19 109.14(14) . . ?
C12 S2 C19 102.19(14) . . ?
C7 N1 C1 110.3(3) . . ?
C14 N2 C11 123.9(3) . . ?
C14 N2 C39 116.9(4) . . ?
C11 N2 C39 114.7(4) . . ?
C14 N2 C39A 115.3(3) . . ?
C11 N2 C39A 114.6(3) . . ?
C26 N3 C23 120.1(3) . . ?
C26 N3 C32 117.8(5) . . ?
C23 N3 C32 112.1(4) . . ?
C26 N3 C32A 117.4(4) . . ?
C23 N3 C32A 117.7(4) . . ?
N1 C1 C2 125.9(3) . . ?
N1 C1 C6 114.4(3) . . ?
C2 C1 C6 119.7(3) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 S1 128.8(4) . . ?
C1 C6 S1 110.3(2) . . ?
N1 C7 C8 123.4(3) . . ?
N1 C7 S1 116.2(2) . . ?
C8 C7 S1 120.3(2) . . ?
C13 C8 C9 117.8(3) . . ?
C13 C8 C7 121.2(3) . . ?
C9 C8 C7 120.9(3) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
N2 C11 C10 121.5(3) . . ?
N2 C11 C12 122.1(3) . . ?
C10 C11 C12 116.4(3) . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 S2 116.6(2) . . ?
C11 C12 S2 121.1(2) . . ?
C8 C13 C12 121.0(3) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N2 C14 C15 121.1(3) . . ?
N2 C14 C19 123.4(3) . . ?
C15 C14 C19 115.5(3) . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 122.5(3) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C18 C17 C16 116.8(3) . . ?
C18 C17 C20 121.5(3) . . ?
C16 C17 C20 121.6(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 121.8(3) . . ?
C18 C19 S2 117.6(2) . . ?
C14 C19 S2 120.3(2) . . ?
C25 C20 C21 117.2(3) . . ?
C25 C20 C17 122.2(3) . . ?
C21 C20 C17 120.5(3) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 N3 120.2(4) . . ?
C24 C23 N3 120.9(4) . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 121.8(3) . . ?
C24 C25 H25 119.1 . . ?
C20 C25 H25 119.1 . . ?
C27 C26 C31 117.6(3) . . ?
C27 C26 N3 122.1(3) . . ?
C31 C26 N3 120.3(4) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C39 C38 C40 110.7(11) . . ?
C39 C38 H38A 109.5 . . ?
C40 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C40 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 N2 103.8(5) . . ?
C38 C39 H39A 111.0 . . ?
N2 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
N2 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C40A C38A C39A 114.3(11) . . ?
C40A C38A H38C 108.7 . . ?
C39A C38A H38C 108.7 . . ?
C40A C38A H38D 108.7 . . ?
C39A C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
C38A C39A N2 104.0(5) . . ?
C38A C39A H39C 110.9 . . ?
N2 C39A H39C 110.9 . . ?
C38A C39A H39D 110.9 . . ?
N2 C39A H39D 110.9 . . ?
H39C C39A H39D 109.0 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37 C32 C33 114.1(10) . . ?
C37 C32 N3 116.0(10) . . ?
C33 C32 N3 129.7(10) . . ?
C34 C33 C32 122.4(16) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C33 124(2) . . ?
C35 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C34 C35 C36 117.5(19) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
C37 C32A C33A 118.8(11) . . ?
C37 C32A N3 114.8(10) . . ?
C33A C32A N3 126.3(10) . . ?
C32A C33A C34A 120.8(18) . . ?
C32A C33A H33A 119.6 . . ?
C34A C33A H33A 119.6 . . ?
C34A C35A C36 131.0(17) . . ?
C34A C35A H35A 114.5 . . ?
C36 C35A H35A 114.5 . . ?
C33A C34A C35A 107.9(19) . . ?
C33A C34A H34A 126.1 . . ?
C35A C34A H34A 126.1 . . ?
C37 C36 C35A 90.9(15) . . ?
C37 C36 C35 106.3(16) . . ?
C37 C36 H36 126.8 . . ?
C35 C36 H36 126.8 . . ?
C36 C37 C32A 143.8(12) . . ?
C36 C37 C32 134.1(15) . . ?
C36 C37 H37 113.0 . . ?
C32 C37 H37 113.0 . . ?

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
C7 N1 C1 C2 179.1(3) . . . . ?
C7 N1 C1 C6 1.0(4) . . . . ?
N1 C1 C2 C3 -178.3(4) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 -1.7(7) . . . . ?
C4 C5 C6 S1 178.4(3) . . . . ?
N1 C1 C6 C5 179.9(4) . . . . ?
C2 C1 C6 C5 1.6(6) . . . . ?
N1 C1 C6 S1 -0.2(4) . . . . ?
C2 C1 C6 S1 -178.4(3) . . . . ?
C7 S1 C6 C5 179.4(4) . . . . ?
C7 S1 C6 C1 -0.5(3) . . . . ?
C1 N1 C7 C8 -179.1(3) . . . . ?
C1 N1 C7 S1 -1.4(4) . . . . ?
C6 S1 C7 N1 1.1(3) . . . . ?
C6 S1 C7 C8 178.9(3) . . . . ?
N1 C7 C8 C13 5.4(5) . . . . ?
S1 C7 C8 C13 -172.2(2) . . . . ?
N1 C7 C8 C9 -178.4(3) . . . . ?
S1 C7 C8 C9 4.0(5) . . . . ?
C13 C8 C9 C10 -0.7(6) . . . . ?
C7 C8 C9 C10 -177.0(3) . . . . ?
C8 C9 C10 C11 2.0(6) . . . . ?
C14 N2 C11 C10 170.6(4) . . . . ?
C39 N2 C11 C10 -34.0(6) . . . . ?
C39A N2 C11 C10 19.7(6) . . . . ?
C14 N2 C11 C12 -8.1(6) . . . . ?
C39 N2 C11 C12 147.3(4) . . . . ?
C39A N2 C11 C12 -159.0(4) . . . . ?
C9 C10 C11 N2 -179.1(4) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
N2 C11 C12 C13 176.3(3) . . . . ?
C10 C11 C12 C13 -2.5(5) . . . . ?
N2 C11 C12 S2 -13.9(5) . . . . ?
C10 C11 C12 S2 167.4(3) . . . . ?
O2 S2 C12 C13 -44.7(3) . . . . ?
O1 S2 C12 C13 82.8(3) . . . . ?
C19 S2 C12 C13 -162.5(2) . . . . ?
O2 S2 C12 C11 145.0(3) . . . . ?
O1 S2 C12 C11 -87.6(3) . . . . ?
C19 S2 C12 C11 27.2(3) . . . . ?
C9 C8 C13 C12 -2.2(5) . . . . ?
C7 C8 C13 C12 174.1(3) . . . . ?
C11 C12 C13 C8 3.9(5) . . . . ?
S2 C12 C13 C8 -166.5(2) . . . . ?
C11 N2 C14 C15 -170.1(4) . . . . ?
C39 N2 C14 C15 34.9(6) . . . . ?
C39A N2 C14 C15 -19.4(6) . . . . ?
C11 N2 C14 C19 10.3(6) . . . . ?
C39 N2 C14 C19 -144.7(4) . . . . ?
C39A N2 C14 C19 161.0(4) . . . . ?
N2 C14 C15 C16 176.2(3) . . . . ?
C19 C14 C15 C16 -4.2(5) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C15 C16 C17 C20 178.6(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C20 C17 C18 C19 -178.6(3) . . . . ?
C17 C18 C19 C14 -1.8(5) . . . . ?
C17 C18 C19 S2 172.4(3) . . . . ?
N2 C14 C19 C18 -176.3(3) . . . . ?
C15 C14 C19 C18 4.1(5) . . . . ?
N2 C14 C19 S2 9.7(5) . . . . ?
C15 C14 C19 S2 -169.9(3) . . . . ?
O2 S2 C19 C18 42.7(3) . . . . ?
O1 S2 C19 C18 -85.8(3) . . . . ?
C12 S2 C19 C18 160.7(3) . . . . ?
O2 S2 C19 C14 -143.0(3) . . . . ?
O1 S2 C19 C14 88.5(3) . . . . ?
C12 S2 C19 C14 -25.0(3) . . . . ?
C18 C17 C20 C25 -26.0(5) . . . . ?
C16 C17 C20 C25 156.2(3) . . . . ?
C18 C17 C20 C21 151.4(3) . . . . ?
C16 C17 C20 C21 -26.4(5) . . . . ?
C25 C20 C21 C22 0.7(5) . . . . ?
C17 C20 C21 C22 -176.9(3) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C21 C22 C23 N3 177.7(3) . . . . ?
C26 N3 C23 C22 105.0(5) . . . . ?
C32 N3 C23 C22 -110.3(7) . . . . ?
C32A N3 C23 C22 -50.0(7) . . . . ?
C26 N3 C23 C24 -77.0(5) . . . . ?
C32 N3 C23 C24 67.7(7) . . . . ?
C32A N3 C23 C24 128.0(6) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
N3 C23 C24 C25 -178.4(3) . . . . ?
C23 C24 C25 C20 1.3(6) . . . . ?
C21 C20 C25 C24 -1.4(6) . . . . ?
C17 C20 C25 C24 176.1(3) . . . . ?
C23 N3 C26 C27 -5.3(6) . . . . ?
C32 N3 C26 C27 -148.1(7) . . . . ?
C32A N3 C26 C27 149.8(6) . . . . ?
C23 N3 C26 C31 175.2(4) . . . . ?
C32 N3 C26 C31 32.4(8) . . . . ?
C32A N3 C26 C31 -29.8(7) . . . . ?
C31 C26 C27 C28 -0.8(6) . . . . ?
N3 C26 C27 C28 179.6(4) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C27 C28 C29 C30 -1.0(8) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C29 C30 C31 C26 -0.8(7) . . . . ?
C27 C26 C31 C30 0.7(6) . . . . ?
N3 C26 C31 C30 -179.7(4) . . . . ?
C40 C38 C39 N2 -174.7(12) . . . . ?
C14 N2 C39 C38 -102.7(5) . . . . ?
C11 N2 C39 C38 100.1(5) . . . . ?
C40A C38A C39A N2 -179.8(11) . . . . ?
C14 N2 C39A C38A 104.9(5) . . . . ?
C11 N2 C39A C38A -101.6(5) . . . . ?
C26 N3 C32 C37 -132.9(7) . . . . ?
C23 N3 C32 C37 81.5(9) . . . . ?
C26 N3 C32 C33 52.4(13) . . . . ?
C23 N3 C32 C33 -93.2(11) . . . . ?
C37 C32 C33 C34 7.6(17) . . . . ?
N3 C32 C33 C34 -177.6(11) . . . . ?
C32 C33 C34 C35 -3(3) . . . . ?
C33 C34 C35 C36 4(3) . . . . ?
C26 N3 C32A C37 133.2(6) . . . . ?
C23 N3 C32A C37 -71.0(9) . . . . ?
C26 N3 C32A C33A -47.0(11) . . . . ?
C23 N3 C32A C33A 108.7(8) . . . . ?
C37 C32A C33A C34A -2.8(15) . . . . ?
N3 C32A C33A C34A 177.5(9) . . . . ?
C32A C33A C34A C35A 4.2(16) . . . . ?
C36 C35A C34A C33A -19(3) . . . . ?
C34A C35A C36 C37 27(3) . . . . ?
C34 C35 C36 C37 -8(3) . . . . ?
C35A C36 C37 C32A -31(3) . . . . ?
C35 C36 C37 C32 15(2) . . . . ?
C33A C32A C37 C36 24(3) . . . . ?
N3 C32A C37 C36 -156(2) . . . . ?
C33 C32 C37 C36 -16.2(18) . . . . ?
N3 C32 C37 C36 168.3(11) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.074



