# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_4aa
_database_code_depnum_ccdc_archive 'CCDC 2394187'
loop_
_audit_author_name
_audit_author_address
'Ji Miaomiao'
;Wuyi university
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N O3 S'
_chemical_formula_sum            'C30 H27 N O3 S'
_chemical_formula_weight         481.58
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.3210(6)
_cell_length_b                   9.2639(3)
_cell_length_c                   30.2884(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.4480(10)
_cell_angle_gamma                90
_cell_volume                     4954.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6369
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.291
_cell_measurement_theta_min      2.307
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.7781.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28179
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3606
_reflns_number_total             5071
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C7(H7), C21(H21), C3(H3), C27(H27), C15(H15), C10(H10), C26(H26),
 C18(H18), C17(H17), C9(H9), C2(H2), C1(H1), C8(H8), C29(H29), C22(H22),
 C30(H30)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.58216(3) 0.65210(6) 0.58892(2) 0.0345(2) Uani 1 1 d . . . . .
O2 O 0.61063(10) 0.77488(17) 0.61696(6) 0.0431(4) Uani 1 1 d . . . . .
O1 O 0.51059(10) 0.66162(19) 0.55568(6) 0.0445(5) Uani 1 1 d . . . . .
O3 O 0.97190(9) 0.58258(19) 0.79802(6) 0.0444(5) Uani 1 1 d . . . . .
N1 N 0.57544(10) 0.5190(2) 0.62429(6) 0.0306(4) Uani 1 1 d . . . . .
C4 C 0.75130(12) 0.2036(2) 0.64485(7) 0.0296(5) Uani 1 1 d . . . . .
C5 C 0.68660(12) 0.2997(2) 0.64642(7) 0.0293(5) Uani 1 1 d . . . . .
C13 C 0.76848(12) 0.4569(2) 0.70674(7) 0.0309(5) Uani 1 1 d . . . . .
C19 C 0.62964(13) 0.5181(3) 0.67063(7) 0.0318(5) Uani 1 1 d . . . . .
H19 H 0.650065 0.618131 0.677402 0.038 Uiso 1 1 calc R U . . .
C28 C 0.65005(13) 0.5995(3) 0.56052(8) 0.0331(5) Uani 1 1 d . . . . .
C6 C 0.61157(12) 0.2697(2) 0.61517(7) 0.0281(5) Uani 1 1 d . . . . .
C12 C 0.69587(12) 0.4177(2) 0.67330(7) 0.0297(5) Uani 1 1 d . . . . .
C14 C 0.80816(13) 0.3599(3) 0.73951(8) 0.0349(6) Uani 1 1 d . . . . .
H14 H 0.788257 0.265647 0.740640 0.042 Uiso 1 1 calc R U . . .
C7 C 0.59292(13) 0.1349(3) 0.59369(8) 0.0343(6) Uani 1 1 d . . . . .
H7 H 0.628505 0.058153 0.601082 0.041 Uiso 1 1 calc R U . . .
C11 C 0.55704(12) 0.3785(2) 0.60419(7) 0.0295(5) Uani 1 1 d . . . . .
C21 C 0.80522(13) 0.2529(3) 0.62359(8) 0.0367(6) Uani 1 1 d . . . . .
H21 H 0.799940 0.346077 0.610005 0.044 Uiso 1 1 calc R U . . .
C3 C 0.75901(14) 0.0657(3) 0.66373(8) 0.0378(6) Uani 1 1 d . . . . .
H3 H 0.722314 0.029669 0.677925 0.045 Uiso 1 1 calc R U . . .
C27 C 0.63099(14) 0.4959(3) 0.52595(8) 0.0371(6) Uani 1 1 d . . . . .
H27 H 0.581825 0.454264 0.517584 0.045 Uiso 1 1 calc R U . . .
C16 C 0.90604(13) 0.5335(3) 0.76933(8) 0.0346(6) Uani 1 1 d . . . . .
C20 C 0.58611(15) 0.4798(3) 0.70574(8) 0.0411(6) Uani 1 1 d . . . . .
H20A H 0.546698 0.552309 0.704643 0.062 Uiso 1 1 calc R U . . .
H20B H 0.621131 0.478133 0.736477 0.062 Uiso 1 1 calc R U . . .
H20C H 0.562652 0.384621 0.698574 0.062 Uiso 1 1 calc R U . . .
C15 C 0.87622(13) 0.3971(3) 0.77067(8) 0.0351(6) Uani 1 1 d . . . . .
H15 H 0.902080 0.328993 0.792784 0.042 Uiso 1 1 calc R U . . .
C10 C 0.48691(13) 0.3547(3) 0.57318(8) 0.0352(6) Uani 1 1 d . . . . .
H10 H 0.449824 0.428974 0.566888 0.042 Uiso 1 1 calc R U . . .
C26 C 0.68488(14) 0.4550(3) 0.50416(8) 0.0394(6) Uani 1 1 d . . . . .
H26 H 0.672008 0.385167 0.480384 0.047 Uiso 1 1 calc R U . . .
C18 C 0.79928(14) 0.5942(3) 0.70656(8) 0.0396(6) Uani 1 1 d . . . . .
H18 H 0.772874 0.663928 0.685198 0.048 Uiso 1 1 calc R U . . .
C17 C 0.86737(14) 0.6311(3) 0.73679(9) 0.0415(6) Uani 1 1 d . . . . .
H17 H 0.887985 0.724482 0.735267 0.050 Uiso 1 1 calc R U . . .
C9 C 0.47156(13) 0.2227(3) 0.55164(8) 0.0402(6) Uani 1 1 d . . . . .
H9 H 0.424670 0.207481 0.529430 0.048 Uiso 1 1 calc R U . . .
C2 C 0.82072(15) -0.0191(3) 0.66172(9) 0.0457(7) Uani 1 1 d . . . . .
H2 H 0.826120 -0.112891 0.674861 0.055 Uiso 1 1 calc R U . . .
C1 C 0.87353(15) 0.0307(3) 0.64114(9) 0.0493(7) Uani 1 1 d . . . . .
H1 H 0.915249 -0.028574 0.639882 0.059 Uiso 1 1 calc R U . . .
C25 C 0.75694(16) 0.5126(3) 0.51584(9) 0.0465(7) Uani 1 1 d . . . . .
C8 C 0.52456(14) 0.1116(3) 0.56235(9) 0.0406(6) Uani 1 1 d . . . . .
H8 H 0.513429 0.020006 0.548003 0.049 Uiso 1 1 calc R U . . .
C29 C 0.72171(15) 0.6584(3) 0.57298(9) 0.0438(7) Uani 1 1 d . . . . .
H29 H 0.734555 0.728541 0.596674 0.053 Uiso 1 1 calc R U . . .
C22 C 0.86647(14) 0.1673(3) 0.62208(10) 0.0473(7) Uani 1 1 d . . . . .
H22 H 0.903529 0.202394 0.608000 0.057 Uiso 1 1 calc R U . . .
C23 C 1.01696(15) 0.4807(3) 0.82932(9) 0.0502(7) Uani 1 1 d . . . . .
H23A H 1.032650 0.402493 0.812075 0.075 Uiso 1 1 calc R U . . .
H23B H 0.987129 0.440750 0.848904 0.075 Uiso 1 1 calc R U . . .
H23C H 1.061917 0.529228 0.848381 0.075 Uiso 1 1 calc R U . . .
C30 C 0.77457(16) 0.6149(3) 0.55079(10) 0.0558(8) Uani 1 1 d . . . . .
H30 H 0.823979 0.655361 0.559490 0.067 Uiso 1 1 calc R U . . .
C24 C 0.81468(19) 0.4659(4) 0.49127(12) 0.0689(10) Uani 1 1 d . . . . .
H24A H 0.793160 0.389377 0.469322 0.103 Uiso 1 1 calc R U . . .
H24B H 0.859962 0.429567 0.513606 0.103 Uiso 1 1 calc R U . . .
H24C H 0.828407 0.548525 0.474915 0.103 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 1.4321(17) . ?
S1 O1 1.4274(17) . ?
S1 N1 1.6592(19) . ?
S1 C28 1.759(2) . ?
O3 C16 1.364(3) . ?
O3 C23 1.433(3) . ?
N1 C19 1.488(3) . ?
N1 C11 1.438(3) . ?
C4 C5 1.493(3) . ?
C4 C21 1.392(3) . ?
C4 C3 1.391(3) . ?
C5 C6 1.473(3) . ?
C5 C12 1.347(3) . ?
C13 C12 1.486(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.393(3) . ?
C19 H19 1.0000 . ?
C19 C12 1.514(3) . ?
C19 C20 1.531(3) . ?
C28 C27 1.394(3) . ?
C28 C29 1.379(3) . ?
C6 C7 1.408(3) . ?
C6 C11 1.396(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(3) . ?
C11 C10 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(3) . ?
C16 C15 1.381(3) . ?
C16 C17 1.385(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.379(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.393(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.364(4) . ?
C1 H1 0.9500 . ?
C1 C22 1.383(4) . ?
C25 C30 1.393(4) . ?
C25 C24 1.510(4) . ?
C8 H8 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.378(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 N1 106.58(10) . . ?
O2 S1 C28 108.47(11) . . ?
O1 S1 O2 119.35(11) . . ?
O1 S1 N1 106.81(10) . . ?
O1 S1 C28 107.97(11) . . ?
N1 S1 C28 107.06(10) . . ?
C16 O3 C23 117.3(2) . . ?
C19 N1 S1 117.88(15) . . ?
C11 N1 S1 116.65(14) . . ?
C11 N1 C19 114.61(17) . . ?
C21 C4 C5 119.1(2) . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 C21 119.0(2) . . ?
C6 C5 C4 118.69(19) . . ?
C12 C5 C4 122.00(19) . . ?
C12 C5 C6 119.2(2) . . ?
C14 C13 C12 122.1(2) . . ?
C14 C13 C18 117.2(2) . . ?
C18 C13 C12 120.7(2) . . ?
N1 C19 H19 107.9 . . ?
N1 C19 C12 112.20(17) . . ?
N1 C19 C20 108.45(18) . . ?
C12 C19 H19 107.9 . . ?
C12 C19 C20 112.27(19) . . ?
C20 C19 H19 107.9 . . ?
C27 C28 S1 119.31(18) . . ?
C29 C28 S1 120.14(18) . . ?
C29 C28 C27 120.5(2) . . ?
C7 C6 C5 122.3(2) . . ?
C11 C6 C5 120.2(2) . . ?
C11 C6 C7 117.4(2) . . ?
C5 C12 C13 123.8(2) . . ?
C5 C12 C19 119.8(2) . . ?
C13 C12 C19 116.46(19) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(2) . . ?
C15 C14 H14 119.1 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C11 N1 118.73(19) . . ?
C10 C11 N1 119.9(2) . . ?
C10 C11 C6 121.3(2) . . ?
C4 C21 H21 119.7 . . ?
C22 C21 C4 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C28 C27 H27 120.6 . . ?
C26 C27 C28 118.7(2) . . ?
C26 C27 H27 120.6 . . ?
O3 C16 C15 125.2(2) . . ?
O3 C16 C17 115.7(2) . . ?
C15 C16 C17 119.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.2 . . ?
C27 C26 H26 119.0 . . ?
C27 C26 C25 122.0(2) . . ?
C25 C26 H26 119.0 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 H18 119.4 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.6 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C22 120.1(2) . . ?
C22 C1 H1 120.0 . . ?
C26 C25 C30 118.0(2) . . ?
C26 C25 C24 120.7(2) . . ?
C30 C25 C24 121.2(2) . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.3 . . ?
C21 C22 H22 120.1 . . ?
C1 C22 C21 119.8(2) . . ?
C1 C22 H22 120.1 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.3(2) . . ?
C29 C30 H30 119.4 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
S1 N1 C19 C12 -98.3(2) . . . . ?
S1 N1 C19 C20 137.11(17) . . . . ?
S1 N1 C11 C6 112.8(2) . . . . ?
S1 N1 C11 C10 -65.0(2) . . . . ?
S1 C28 C27 C26 -179.63(18) . . . . ?
S1 C28 C29 C30 179.2(2) . . . . ?
O2 S1 N1 C19 -29.90(17) . . . . ?
O2 S1 N1 C11 -172.33(15) . . . . ?
O2 S1 C28 C27 -170.44(18) . . . . ?
O2 S1 C28 C29 10.7(2) . . . . ?
O1 S1 N1 C19 -158.52(15) . . . . ?
O1 S1 N1 C11 59.05(18) . . . . ?
O1 S1 C28 C27 -39.8(2) . . . . ?
O1 S1 C28 C29 141.4(2) . . . . ?
O3 C16 C15 C14 179.8(2) . . . . ?
O3 C16 C17 C18 -178.6(2) . . . . ?
N1 S1 C28 C27 74.9(2) . . . . ?
N1 S1 C28 C29 -104.0(2) . . . . ?
N1 C19 C12 C5 -29.7(3) . . . . ?
N1 C19 C12 C13 150.92(19) . . . . ?
N1 C11 C10 C9 175.6(2) . . . . ?
C4 C5 C6 C7 18.5(3) . . . . ?
C4 C5 C6 C11 -158.5(2) . . . . ?
C4 C5 C12 C13 -5.7(3) . . . . ?
C4 C5 C12 C19 174.9(2) . . . . ?
C4 C21 C22 C1 1.1(4) . . . . ?
C4 C3 C2 C1 -0.5(4) . . . . ?
C5 C4 C21 C22 179.1(2) . . . . ?
C5 C4 C3 C2 -179.4(2) . . . . ?
C5 C6 C7 C8 -175.6(2) . . . . ?
C5 C6 C11 N1 -0.6(3) . . . . ?
C5 C6 C11 C10 177.1(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C18 C17 C16 -2.1(4) . . . . ?
C19 N1 C11 C6 -30.9(3) . . . . ?
C19 N1 C11 C10 151.4(2) . . . . ?
C28 S1 N1 C19 86.02(16) . . . . ?
C28 S1 N1 C11 -56.40(18) . . . . ?
C28 C27 C26 C25 0.6(4) . . . . ?
C28 C29 C30 C25 0.2(5) . . . . ?
C6 C5 C12 C13 178.7(2) . . . . ?
C6 C5 C12 C19 -0.7(3) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C6 C11 C10 C9 -2.1(3) . . . . ?
C12 C5 C6 C7 -165.7(2) . . . . ?
C12 C5 C6 C11 17.2(3) . . . . ?
C12 C13 C14 C15 179.9(2) . . . . ?
C12 C13 C18 C17 -178.7(2) . . . . ?
C14 C13 C12 C5 -52.3(3) . . . . ?
C14 C13 C12 C19 127.1(2) . . . . ?
C14 C13 C18 C17 1.8(4) . . . . ?
C7 C6 C11 N1 -177.75(19) . . . . ?
C7 C6 C11 C10 0.0(3) . . . . ?
C11 N1 C19 C12 44.9(2) . . . . ?
C11 N1 C19 C20 -79.7(2) . . . . ?
C11 C6 C7 C8 1.5(3) . . . . ?
C11 C10 C9 C8 2.9(4) . . . . ?
C21 C4 C5 C6 104.1(2) . . . . ?
C21 C4 C5 C12 -71.5(3) . . . . ?
C21 C4 C3 C2 1.0(3) . . . . ?
C3 C4 C5 C6 -75.4(3) . . . . ?
C3 C4 C5 C12 109.0(3) . . . . ?
C3 C4 C21 C22 -1.3(3) . . . . ?
C3 C2 C1 C22 0.3(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C27 C26 C25 C30 0.0(4) . . . . ?
C27 C26 C25 C24 -179.9(3) . . . . ?
C20 C19 C12 C5 92.8(3) . . . . ?
C20 C19 C12 C13 -86.6(3) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C10 C9 C8 C7 -1.5(4) . . . . ?
C26 C25 C30 C29 -0.4(4) . . . . ?
C18 C13 C12 C5 128.2(3) . . . . ?
C18 C13 C12 C19 -52.5(3) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
C17 C16 C15 C14 0.0(4) . . . . ?
C2 C1 C22 C21 -0.6(4) . . . . ?
C29 C28 C27 C26 -0.8(4) . . . . ?
C23 O3 C16 C15 5.8(3) . . . . ?
C23 O3 C16 C17 -174.4(2) . . . . ?
C24 C25 C30 C29 179.4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3aa
_database_code_depnum_ccdc_archive 'CCDC 2394222'
loop_
_audit_author_name
_audit_author_address
'Ji Miaomiao'
;Wuyi university
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N O3 S'
_chemical_formula_weight         480.58

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   9.9310(5)
_cell_length_b                   18.7108(11)
_cell_length_c                   26.5948(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4941.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_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      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26513
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         26.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5066
_reflns_number_gt                3148
_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-2019/2 (Sheldrick, 2019)'
_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)+(0.0552P)²+3.0918P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5066
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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 0.65943(7) 0.70512(4) 0.49741(3) 0.0380(2) Uani 1 1 d . . . . .
O3 O 0.75091(19) 0.75821(11) 0.47879(7) 0.0474(5) Uani 1 1 d . . . . .
O2 O 0.55445(19) 0.67906(11) 0.46552(7) 0.0480(6) Uani 1 1 d . . . . .
O1 O -0.1082(2) 0.56016(12) 0.69952(8) 0.0511(6) Uani 1 1 d . . . . .
N1 N 0.5776(2) 0.73821(12) 0.54591(8) 0.0361(6) Uani 1 1 d . . . . .
C17 C 0.6404(3) 0.76348(14) 0.59094(10) 0.0347(6) Uani 1 1 d . . . . .
C10 C 0.4526(3) 0.63568(14) 0.62862(10) 0.0329(6) Uani 1 1 d . . . . .
C9 C 0.4440(3) 0.71321(15) 0.64056(10) 0.0331(6) Uani 1 1 d . . . . .
C11 C 0.5575(3) 0.59423(16) 0.64660(10) 0.0388(7) Uani 1 1 d . . . . .
H11 H 0.627142 0.615925 0.665748 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7555(3) 0.63272(15) 0.51918(9) 0.0346(6) Uani 1 1 d . . . . .
C25 C 0.8887(3) 0.64220(16) 0.53258(11) 0.0431(7) Uani 1 1 d . . . . .
H25 H 0.930298 0.687613 0.528830 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3554(3) 0.60331(16) 0.59841(11) 0.0394(7) Uani 1 1 d . . . . .
H15 H 0.284860 0.631324 0.584465 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2107(3) 0.70037(15) 0.67190(10) 0.0368(7) Uani 1 1 d . . . . .
C2 C -0.0008(3) 0.60583(16) 0.69365(11) 0.0417(7) Uani 1 1 d . . . . .
C16 C 0.5732(3) 0.75421(14) 0.63671(11) 0.0358(7) Uani 1 1 d . . . . .
C4 C 0.2249(3) 0.64611(16) 0.70715(10) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.308144 0.641258 0.724398 0.049 Uiso 1 1 calc R U . . .
C27 C 0.9035(3) 0.51873(16) 0.55739(11) 0.0408(7) Uani 1 1 d . . . . .
C18 C 0.7629(3) 0.80020(15) 0.58957(12) 0.0415(7) Uani 1 1 d . . . . .
H18 H 0.807847 0.807651 0.558470 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3288(3) 0.74450(15) 0.65742(10) 0.0360(7) Uani 1 1 d . . . . .
C3 C 0.1213(3) 0.59877(17) 0.71795(10) 0.0431(7) Uani 1 1 d . . . . .
H3 H 0.134282 0.561759 0.741916 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3606(3) 0.53123(17) 0.58865(12) 0.0473(8) Uani 1 1 d . . . . .
H14 H 0.293429 0.509741 0.568198 0.057 Uiso 1 1 calc R U . . .
C7 C -0.0209(3) 0.66258(17) 0.66072(11) 0.0460(8) Uani 1 1 d . . . . .
H7 H -0.106676 0.669700 0.645695 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6959(3) 0.56631(17) 0.52420(11) 0.0463(8) Uani 1 1 d . . . . .
H29 H 0.604303 0.559628 0.515058 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5622(3) 0.52167(16) 0.63705(11) 0.0463(8) Uani 1 1 d . . . . .
H12 H 0.633653 0.493595 0.650203 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6313(3) 0.78133(16) 0.68020(11) 0.0454(8) Uani 1 1 d . . . . .
H21 H 0.585922 0.775730 0.711398 0.055 Uiso 1 1 calc R U . . .
C6 C 0.0841(3) 0.70863(17) 0.64986(11) 0.0431(7) Uani 1 1 d . . . . .
H6 H 0.069693 0.746751 0.626884 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7705(3) 0.50976(16) 0.54261(12) 0.0492(8) Uani 1 1 d . . . . .
H28 H 0.730014 0.463905 0.545204 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4626(3) 0.48997(17) 0.60831(12) 0.0506(8) Uani 1 1 d . . . . .
H13 H 0.464529 0.439961 0.602171 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7539(3) 0.81633(16) 0.67900(12) 0.0498(8) Uani 1 1 d . . . . .
H20 H 0.793207 0.833771 0.709168 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3186(3) 0.82215(16) 0.66178(11) 0.0441(7) Uani 1 1 d . . . . .
H22 H 0.390402 0.849352 0.647958 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9611(3) 0.58507(17) 0.55148(12) 0.0477(8) Uani 1 1 d . . . . .
H26 H 1.052740 0.591788 0.560607 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8182(3) 0.82560(16) 0.63381(13) 0.0489(8) Uani 1 1 d . . . . .
H19 H 0.902177 0.849896 0.632898 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2189(3) 0.85853(18) 0.68315(12) 0.0541(8) Uani 1 1 d . . . . .
H23A H 0.144756 0.833792 0.697522 0.065 Uiso 1 1 calc R U . . .
H23B H 0.221786 0.909260 0.684049 0.065 Uiso 1 1 calc R U . . .
C30 C 0.9821(3) 0.45815(18) 0.58041(13) 0.0590(9) Uani 1 1 d . . . . .
H30A H 0.919607 0.421767 0.592985 0.088 Uiso 1 1 calc R U . . .
H30B H 1.036729 0.476324 0.608312 0.088 Uiso 1 1 calc R U . . .
H30C H 1.041112 0.436929 0.554925 0.088 Uiso 1 1 calc R U . . .
C1 C -0.0866(4) 0.49700(18) 0.72821(13) 0.0604(9) Uani 1 1 d . . . . .
H1A H -0.006349 0.472222 0.715690 0.091 Uiso 1 1 calc R U . . .
H1B H -0.165021 0.465543 0.725082 0.091 Uiso 1 1 calc R U . . .
H1C H -0.073439 0.509736 0.763615 0.091 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 1.430(2) . ?
S1 O3 1.434(2) . ?
S1 N1 1.645(2) . ?
S1 C24 1.755(3) . ?
O1 C2 1.375(3) . ?
O1 C1 1.423(4) . ?
N1 C17 1.431(3) . ?
C17 C18 1.398(4) . ?
C17 C16 1.399(4) . ?
C10 C11 1.384(4) . ?
C10 C15 1.395(4) . ?
C10 C9 1.487(4) . ?
C9 C8 1.361(4) . ?
C9 C16 1.498(4) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C24 C25 1.382(4) . ?
C24 C29 1.383(4) . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C15 C14 1.374(4) . ?
C15 H15 0.9500 . ?
C5 C4 1.389(4) . ?
C5 C6 1.396(4) . ?
C5 C8 1.485(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.391(4) . ?
C16 C21 1.389(4) . ?
C4 C3 1.388(4) . ?
C4 H4 0.9500 . ?
C27 C26 1.376(4) . ?
C27 C28 1.389(4) . ?
C27 C30 1.506(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C8 C22 1.461(4) . ?
C3 H3 0.9500 . ?
C14 C13 1.376(4) . ?
C14 H14 0.9500 . ?
C7 C6 1.383(4) . ?
C7 H7 0.9500 . ?
C29 C28 1.381(4) . ?
C29 H29 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C21 C20 1.383(4) . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C28 H28 0.9500 . ?
C13 H13 0.9500 . ?
C20 C19 1.372(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.329(4) . ?
C22 H22 0.9500 . ?
C26 H26 0.9500 . ?
C19 H19 0.9500 . ?
C23 H23A 0.9500 . ?
C23 H23B 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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 119.56(12) . . ?
O2 S1 N1 103.49(11) . . ?
O3 S1 N1 108.83(12) . . ?
O2 S1 C24 109.20(13) . . ?
O3 S1 C24 107.70(12) . . ?
N1 S1 C24 107.47(11) . . ?
C2 O1 C1 117.4(2) . . ?
C17 N1 S1 124.44(18) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 N1 121.3(2) . . ?
C16 C17 N1 118.7(2) . . ?
C11 C10 C15 118.5(3) . . ?
C11 C10 C9 121.1(2) . . ?
C15 C10 C9 120.5(2) . . ?
C8 C9 C10 122.5(2) . . ?
C8 C9 C16 121.5(2) . . ?
C10 C9 C16 115.8(2) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C25 C24 C29 120.0(3) . . ?
C25 C24 S1 120.4(2) . . ?
C29 C24 S1 119.5(2) . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 C8 120.1(2) . . ?
C6 C5 C8 122.8(2) . . ?
O1 C2 C3 124.6(3) . . ?
O1 C2 C7 115.8(3) . . ?
C3 C2 C7 119.6(3) . . ?
C21 C16 C17 118.8(3) . . ?
C21 C16 C9 119.1(3) . . ?
C17 C16 C9 122.1(2) . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C26 C27 C28 118.2(3) . . ?
C26 C27 C30 120.7(3) . . ?
C28 C27 C30 121.1(3) . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C9 C8 C22 120.8(3) . . ?
C9 C8 C5 120.7(3) . . ?
C22 C8 C5 118.5(2) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C28 C29 C24 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C24 C29 H29 120.2 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C20 C21 C16 121.3(3) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C23 C22 C8 126.5(3) . . ?
C23 C22 H22 116.8 . . ?
C8 C22 H22 116.8 . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 C17 172.5(2) . . . . ?
O3 S1 N1 C17 -59.3(2) . . . . ?
C24 S1 N1 C17 57.0(2) . . . . ?
S1 N1 C17 C18 37.5(3) . . . . ?
S1 N1 C17 C16 -146.0(2) . . . . ?
C11 C10 C9 C8 -131.9(3) . . . . ?
C15 C10 C9 C8 48.8(4) . . . . ?
C11 C10 C9 C16 43.6(3) . . . . ?
C15 C10 C9 C16 -135.7(3) . . . . ?
C15 C10 C11 C12 -3.3(4) . . . . ?
C9 C10 C11 C12 177.4(3) . . . . ?
O2 S1 C24 C25 153.5(2) . . . . ?
O3 S1 C24 C25 22.2(3) . . . . ?
N1 S1 C24 C25 -94.9(2) . . . . ?
O2 S1 C24 C29 -28.3(3) . . . . ?
O3 S1 C24 C29 -159.6(2) . . . . ?
N1 S1 C24 C29 83.3(2) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
S1 C24 C25 C26 177.5(2) . . . . ?
C11 C10 C15 C14 2.8(4) . . . . ?
C9 C10 C15 C14 -177.9(3) . . . . ?
C1 O1 C2 C3 -7.4(4) . . . . ?
C1 O1 C2 C7 172.8(3) . . . . ?
C18 C17 C16 C21 -0.7(4) . . . . ?
N1 C17 C16 C21 -177.3(2) . . . . ?
C18 C17 C16 C9 -177.9(2) . . . . ?
N1 C17 C16 C9 5.4(4) . . . . ?
C8 C9 C16 C21 63.2(4) . . . . ?
C10 C9 C16 C21 -112.3(3) . . . . ?
C8 C9 C16 C17 -119.6(3) . . . . ?
C10 C9 C16 C17 64.9(3) . . . . ?
C6 C5 C4 C3 4.2(4) . . . . ?
C8 C5 C4 C3 -173.1(3) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
N1 C17 C18 C19 178.1(3) . . . . ?
C10 C9 C8 C22 -171.1(2) . . . . ?
C16 C9 C8 C22 13.7(4) . . . . ?
C10 C9 C8 C5 9.0(4) . . . . ?
C16 C9 C8 C5 -166.2(2) . . . . ?
C4 C5 C8 C9 54.4(4) . . . . ?
C6 C5 C8 C9 -122.7(3) . . . . ?
C4 C5 C8 C22 -125.5(3) . . . . ?
C6 C5 C8 C22 57.4(4) . . . . ?
O1 C2 C3 C4 176.7(3) . . . . ?
C7 C2 C3 C4 -3.5(4) . . . . ?
C5 C4 C3 C2 -0.9(4) . . . . ?
C10 C15 C14 C13 -0.4(4) . . . . ?
O1 C2 C7 C6 -175.8(3) . . . . ?
C3 C2 C7 C6 4.4(4) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
S1 C24 C29 C28 -178.3(2) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
C9 C16 C21 C20 176.6(3) . . . . ?
C2 C7 C6 C5 -1.0(5) . . . . ?
C4 C5 C6 C7 -3.2(4) . . . . ?
C8 C5 C6 C7 174.0(3) . . . . ?
C24 C29 C28 C27 1.6(5) . . . . ?
C26 C27 C28 C29 -2.4(5) . . . . ?
C30 C27 C28 C29 176.2(3) . . . . ?
C15 C14 C13 C12 -1.6(5) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C16 C21 C20 C19 1.2(5) . . . . ?
C9 C8 C22 C23 -171.4(3) . . . . ?
C5 C8 C22 C23 8.5(5) . . . . ?
C28 C27 C26 C25 1.6(5) . . . . ?
C30 C27 C26 C25 -177.0(3) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C21 C20 C19 C18 -0.4(5) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.053



