# Supplementary Information (SI) for Green Chemistry.
# 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 2454664'
loop_
_audit_author_name
_audit_author_address
'Mohan Reddy'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2026-03-05 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         'C37 H38 Cl N O4 S3'
_chemical_formula_sum            'C37 H38 Cl N O4 S3'
_chemical_formula_weight         692.31

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   10.5710(4)
_cell_length_b                   14.5162(4)
_cell_length_c                   22.7243(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.0710(10)
_cell_angle_gamma                90
_cell_volume                     3422.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.31

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.336
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53387
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         25.139
_diffrn_reflns_theta_full        25.139
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6085
_reflns_number_gt                4754
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0710P)²+1.0865P] 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         6085
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.014
_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 0.0977(3) 0.11160(17) 0.45801(15) 0.0689(7) Uani 1 1 d . . . . .
C2 C 0.1078(3) 0.12707(19) 0.39995(14) 0.0714(8) Uani 1 1 d . . . . .
H2 H 0.0347 0.1407 0.3713 0.086 Uiso 1 1 calc R U . . .
C3 C 0.2264(3) 0.12246(18) 0.38400(13) 0.0648(7) Uani 1 1 d . . . . .
H3 H 0.2331 0.1335 0.3444 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3365(2) 0.10162(15) 0.42578(11) 0.0539(6) Uani 1 1 d . . . . .
C5 C 0.3234(3) 0.08550(17) 0.48450(12) 0.0626(7) Uani 1 1 d . . . . .
H5 H 0.3959 0.0708 0.5132 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2054(3) 0.09089(19) 0.50100(14) 0.0699(7) Uani 1 1 d . . . . .
H6 H 0.1980 0.0808 0.5406 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5769(2) 0.19018(15) 0.42136(10) 0.0485(5) Uani 1 1 d . . . . .
H7 H 0.6592 0.1815 0.4083 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5118(2) 0.27285(14) 0.38641(9) 0.0448(5) Uani 1 1 d . . . . .
H8A H 0.4268 0.2808 0.3959 0.054 Uiso 1 1 calc R U . . .
H8B H 0.5005 0.2598 0.3439 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5873(2) 0.36410(14) 0.39964(9) 0.0427(5) Uani 1 1 d . . . . .
C10 C 0.6280(2) 0.37871(15) 0.46797(9) 0.0490(5) Uani 1 1 d . . . . .
H10A H 0.6858 0.4311 0.4753 0.059 Uiso 1 1 calc R U . . .
H10B H 0.5521 0.3930 0.4844 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6946(2) 0.29502(16) 0.50025(10) 0.0559(6) Uani 1 1 d . . . . .
H11A H 0.7145 0.3070 0.5430 0.067 Uiso 1 1 calc R U . . .
H11B H 0.7750 0.2841 0.4869 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6097(3) 0.20959(16) 0.48823(10) 0.0566(6) Uani 1 1 d . . . . .
H12A H 0.6546 0.1571 0.5089 0.068 Uiso 1 1 calc R U . . .
H12B H 0.5310 0.2191 0.5034 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2545(2) 0.42725(16) 0.31878(11) 0.0521(6) Uani 1 1 d . . . . .
C14 C 0.1836(2) 0.34873(19) 0.32400(12) 0.0629(7) Uani 1 1 d . . . . .
H14 H 0.1894 0.3205 0.3612 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1040(3) 0.3121(2) 0.27400(13) 0.0733(8) Uani 1 1 d . . . . .
H15 H 0.0564 0.2595 0.2782 0.088 Uiso 1 1 calc R U . . .
C16 C 0.0935(3) 0.3518(2) 0.21803(13) 0.0717(7) Uani 1 1 d . . . . .
C17 C 0.0100(4) 0.3112(3) 0.16280(16) 0.1113(13) Uani 1 1 d . . . . .
H17A H 0.0545 0.3148 0.1298 0.167 Uiso 1 1 calc R U . . .
H17B H -0.0693 0.3451 0.1533 0.167 Uiso 1 1 calc R U . . .
H17C H -0.0082 0.2479 0.1702 0.167 Uiso 1 1 calc R U . . .
C18 C 0.1629(3) 0.4310(2) 0.21419(13) 0.0764(8) Uani 1 1 d . . . . .
H18 H 0.1563 0.4596 0.1771 0.092 Uiso 1 1 calc R U . . .
C19 C 0.2421(3) 0.46949(19) 0.26337(13) 0.0686(7) Uani 1 1 d . . . . .
H19 H 0.2868 0.5236 0.2593 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5548(2) 0.48626(16) 0.32262(10) 0.0493(5) Uani 1 1 d . . . . .
H20A H 0.5361 0.5517 0.3194 0.059 Uiso 1 1 calc R U . . .
H20B H 0.5169 0.4565 0.2852 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6996(2) 0.46911(14) 0.33824(9) 0.0457(5) Uani 1 1 d . . . . .
C22 C 0.7736(2) 0.53604(15) 0.38495(10) 0.0519(6) Uani 1 1 d . . . . .
C23 C 0.7114(3) 0.60176(17) 0.41401(12) 0.0650(7) Uani 1 1 d . . . . .
H23 H 0.6223 0.6080 0.4042 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7830(4) 0.6580(2) 0.45769(15) 0.0898(11) Uani 1 1 d . . . . .
H24 H 0.7411 0.7015 0.4772 0.108 Uiso 1 1 calc R U . . .
C25 C 0.9139(5) 0.6503(3) 0.47228(15) 0.0986(12) Uani 1 1 d . . . . .
H25 H 0.9609 0.6885 0.5013 0.118 Uiso 1 1 calc R U . . .
C26 C 0.9758(4) 0.5861(3) 0.44403(16) 0.0934(11) Uani 1 1 d . . . . .
H26 H 1.0650 0.5809 0.4539 0.112 Uiso 1 1 calc R U . . .
C27 C 0.9066(3) 0.52883(19) 0.40095(13) 0.0687(7) Uani 1 1 d . . . . .
H27 H 0.9497 0.4849 0.3825 0.082 Uiso 1 1 calc R U . . .
C28 C 0.7010(2) 0.37277(14) 0.36686(10) 0.0452(5) Uani 1 1 d . . . . .
C29 C 0.7883(3) 0.30964(18) 0.36272(13) 0.0668(7) Uani 1 1 d . . . . .
H29A H 0.7847 0.2525 0.3809 0.080 Uiso 1 1 calc R U . . .
H29B H 0.8535 0.3221 0.3416 0.080 Uiso 1 1 calc R U . . .
C30 C 0.7572(3) 0.46533(17) 0.28057(10) 0.0575(6) Uani 1 1 d . . . . .
H30A H 0.7185 0.4133 0.2570 0.069 Uiso 1 1 calc R U . . .
H30B H 0.8485 0.4522 0.2925 0.069 Uiso 1 1 calc R U . . .
C31 C 0.8475(3) 0.6473(2) 0.26794(12) 0.0637(7) Uani 1 1 d . . . . .
C32 C 0.8033(3) 0.7172(2) 0.29892(14) 0.0798(9) Uani 1 1 d . . . . .
H32 H 0.7159 0.7213 0.2999 0.096 Uiso 1 1 calc R U . . .
C33 C 0.8877(4) 0.7814(2) 0.32864(15) 0.0918(10) Uani 1 1 d . . . . .
H33 H 0.8562 0.8290 0.3491 0.110 Uiso 1 1 calc R U . . .
C34 C 1.0176(4) 0.7765(3) 0.32878(15) 0.0926(10) Uani 1 1 d . . . . .
C35 C 1.1093(5) 0.8458(4) 0.3634(2) 0.147(2) Uani 1 1 d . . . . .
H35A H 1.1860 0.8490 0.3467 0.221 Uiso 1 1 calc R U . . .
H35B H 1.1314 0.8272 0.4046 0.221 Uiso 1 1 calc R U . . .
H35C H 1.0688 0.9052 0.3609 0.221 Uiso 1 1 calc R U . . .
C36 C 1.0598(4) 0.7075(3) 0.29715(18) 0.1019(12) Uani 1 1 d . . . . .
H36 H 1.1472 0.7041 0.2963 0.122 Uiso 1 1 calc R U . . .
C37 C 0.9785(3) 0.6422(3) 0.26634(15) 0.0854(9) Uani 1 1 d . . . . .
H37 H 1.0102 0.5959 0.2449 0.102 Uiso 1 1 calc R U . . .
Cl1 Cl -0.05291(8) 0.11578(6) 0.47795(5) 0.1022(3) Uani 1 1 d . . . . .
N1 N 0.50668(18) 0.44541(12) 0.37307(8) 0.0469(4) Uani 1 1 d . . . . .
O1 O 0.33646(18) 0.42905(13) 0.43358(8) 0.0677(5) Uani 1 1 d . . . . .
O2 O 0.35262(19) 0.57088(12) 0.37491(9) 0.0746(5) Uani 1 1 d . . . . .
O3 O 0.6122(2) 0.59929(18) 0.22629(10) 0.0925(7) Uani 1 1 d . . . . .
O4 O 0.7842(3) 0.53346(19) 0.17949(9) 0.1044(8) Uani 1 1 d . . . . .
S1 S 0.48489(6) 0.08416(4) 0.40200(3) 0.0610(2) Uani 1 1 d . . . . .
S2 S 0.36184(6) 0.47274(4) 0.38092(3) 0.05437(18) Uani 1 1 d . . . . .
S3 S 0.74071(7) 0.56375(6) 0.23228(3) 0.0725(2) 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 1.363(4) . ?
C1 C6 1.384(4) . ?
C1 Cl1 1.738(3) . ?
C2 C3 1.372(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 S1 1.772(3) . ?
C5 C6 1.372(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.519(3) . ?
C7 C8 1.528(3) . ?
C7 S1 1.828(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.546(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.512(3) . ?
C9 C28 1.536(3) . ?
C9 C10 1.544(3) . ?
C10 C11 1.520(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.524(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.382(3) . ?
C13 C19 1.384(3) . ?
C13 S2 1.761(3) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C16 C18 1.376(4) . ?
C16 C17 1.508(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N1 1.466(3) . ?
C20 C21 1.524(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C28 1.541(3) . ?
C21 C22 1.538(3) . ?
C21 C30 1.548(3) . ?
C22 C27 1.386(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.392(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.316(3) . ?
C29 H29A 0.9300 . ?
C29 H29B 0.9300 . ?
C30 S3 1.789(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.367(4) . ?
C31 C37 1.394(4) . ?
C31 S3 1.747(3) . ?
C32 C33 1.374(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9300 . ?
C34 C36 1.358(6) . ?
C34 C35 1.508(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.376(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N1 S2 1.6244(19) . ?
O1 S2 1.4246(18) . ?
O2 S2 1.4327(18) . ?
O3 S3 1.435(2) . ?
O4 S3 1.434(2) . ?

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 120.8(3) . . ?
C2 C1 Cl1 119.5(2) . . ?
C6 C1 Cl1 119.6(3) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 S1 119.9(2) . . ?
C5 C4 S1 121.8(2) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C12 C7 C8 111.59(18) . . ?
C12 C7 S1 113.94(16) . . ?
C8 C7 S1 111.75(15) . . ?
C12 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
S1 C7 H7 106.3 . . ?
C7 C8 C9 114.05(17) . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 C28 100.14(16) . . ?
N1 C9 C10 108.73(16) . . ?
C28 C9 C10 112.58(18) . . ?
N1 C9 C8 111.13(17) . . ?
C28 C9 C8 113.51(17) . . ?
C10 C9 C8 110.29(17) . . ?
C11 C10 C9 112.90(18) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 111.20(19) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 110.11(19) . . ?
C7 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C19 119.0(2) . . ?
C14 C13 S2 121.13(19) . . ?
C19 C13 S2 119.8(2) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C18 C16 C15 117.2(3) . . ?
C18 C16 C17 120.5(3) . . ?
C15 C16 C17 122.3(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 122.4(3) . . ?
C16 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C13 119.7(3) . . ?
C18 C19 H19 120.2 . . ?
C13 C19 H19 120.2 . . ?
N1 C20 C21 103.63(17) . . ?
N1 C20 H20A 111.0 . . ?
C21 C20 H20A 111.0 . . ?
N1 C20 H20B 111.0 . . ?
C21 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C20 C21 C28 100.06(17) . . ?
C20 C21 C22 114.39(19) . . ?
C28 C21 C22 108.64(17) . . ?
C20 C21 C30 110.43(19) . . ?
C28 C21 C30 110.57(18) . . ?
C22 C21 C30 112.09(19) . . ?
C27 C22 C23 118.3(2) . . ?
C27 C22 C21 119.3(2) . . ?
C23 C22 C21 122.4(2) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C9 127.0(2) . . ?
C29 C28 C21 123.5(2) . . ?
C9 C28 C21 109.50(17) . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
C21 C30 S3 118.89(17) . . ?
C21 C30 H30A 107.6 . . ?
S3 C30 H30A 107.6 . . ?
C21 C30 H30B 107.6 . . ?
S3 C30 H30B 107.6 . . ?
H30A C30 H30B 107.0 . . ?
C32 C31 C37 119.5(3) . . ?
C32 C31 S3 120.0(2) . . ?
C37 C31 S3 120.5(3) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 121.3(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C36 C34 C33 117.8(4) . . ?
C36 C34 C35 121.6(4) . . ?
C33 C34 C35 120.6(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C37 122.7(4) . . ?
C34 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C31 118.5(3) . . ?
C36 C37 H37 120.8 . . ?
C31 C37 H37 120.8 . . ?
C20 N1 C9 111.98(16) . . ?
C20 N1 S2 117.59(15) . . ?
C9 N1 S2 128.15(14) . . ?
C4 S1 C7 105.49(11) . . ?
O1 S2 O2 120.16(12) . . ?
O1 S2 N1 108.48(10) . . ?
O2 S2 N1 106.30(11) . . ?
O1 S2 C13 108.08(12) . . ?
O2 S2 C13 105.96(12) . . ?
N1 S2 C13 107.21(10) . . ?
O3 S3 O4 118.73(15) . . ?
O3 S3 C31 108.08(15) . . ?
O4 S3 C31 108.58(14) . . ?
O3 S3 C30 108.90(12) . . ?
O4 S3 C30 105.02(14) . . ?
C31 S3 C30 106.96(12) . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.065

