# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_x
_database_code_depnum_ccdc_archive 'CCDC 2540214'
loop_
_audit_author_name
_audit_author_address
'Xia Wang'
;Fujian Institute of Microbiology
China
;
_audit_update_record             
;
2026-03-24 deposited with the CCDC.	2026-05-08 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            'C28 H25 N O4 S'
_chemical_formula_weight         471.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   17.8670(4)
_cell_length_b                   6.04330(10)
_cell_length_c                   21.7935(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.539(2)
_cell_angle_gamma                90
_cell_volume                     2337.86(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4869
_cell_measurement_theta_min      4.0550
_cell_measurement_theta_max      72.1580

_exptl_crystal_description       acicular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.521
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.59483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            10416
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.083
_diffrn_reflns_theta_max         72.290
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4503
_reflns_number_gt                3650
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0794P)²+1.1885P] 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         4503
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.42488(3) 0.48933(10) 0.35618(2) 0.03108(17) Uani 1 1 d . . . . .
O1 O 0.14925(8) 0.3242(2) 0.03669(6) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.16178(9) 0.5601(3) -0.04143(7) 0.0325(4) Uani 1 1 d . . . . .
O3 O 0.49817(10) 0.3951(4) 0.35593(8) 0.0487(5) Uani 1 1 d . . . . .
O4 O 0.41801(11) 0.7108(3) 0.37900(8) 0.0458(5) Uani 1 1 d . . . . .
N1 N 0.13497(10) -0.1133(3) 0.23912(8) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.18327(12) 0.5016(3) 0.01037(9) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.24568(11) 0.5811(3) 0.05510(9) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.24692(11) 0.4481(3) 0.10556(9) 0.0207(4) Uani 1 1 d . . . . .
C4 C 0.18678(11) 0.2883(3) 0.09514(9) 0.0215(4) Uani 1 1 d . . . . .
C5 C 0.16728(11) 0.1336(3) 0.13474(9) 0.0224(4) Uani 1 1 d . . . . .
H5A H 0.196097 0.137510 0.174149 0.027 Uiso 1 1 calc R U . . .
C6 C 0.11046(11) -0.0375(3) 0.12819(9) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.07000(12) -0.0905(4) 0.07082(10) 0.0278(5) Uani 1 1 d . . . . .
H7A H 0.074523 0.002308 0.036258 0.033 Uiso 1 1 calc R U . . .
C8 C 0.02393(12) -0.2741(4) 0.06359(10) 0.0302(5) Uani 1 1 d . . . . .
H8A H -0.003789 -0.305096 0.024711 0.036 Uiso 1 1 calc R U . . .
C9 C 0.01842(12) -0.4127(4) 0.11333(11) 0.0308(5) Uani 1 1 d . . . . .
H9A H -0.011223 -0.543252 0.108000 0.037 Uiso 1 1 calc R U . . .
C10 C 0.05577(12) -0.3628(3) 0.17091(10) 0.0272(4) Uani 1 1 d . . . . .
H10A H 0.051534 -0.460162 0.204575 0.033 Uiso 1 1 calc R U . . .
C11 C 0.09980(11) -0.1706(3) 0.18027(9) 0.0227(4) Uani 1 1 d . . . . .
C12 C 0.11972(18) 0.1058(4) 0.26515(11) 0.0432(6) Uani 1 1 d . . . . .
H12A H 0.070636 0.163608 0.246130 0.052 Uiso 1 1 calc R U . . .
H12B H 0.159625 0.212385 0.257304 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1185(2) 0.0732(5) 0.33304(12) 0.0520(7) Uani 1 1 d . . . . .
H13A H 0.066286 0.054817 0.343312 0.062 Uiso 1 1 calc R U . . .
H13B H 0.142116 0.199880 0.356656 0.062 Uiso 1 1 calc R U . . .
C14 C 0.16423(16) -0.1384(4) 0.34670(11) 0.0416(6) Uani 1 1 d . . . . .
H14A H 0.219043 -0.108424 0.350784 0.050 Uiso 1 1 calc R U . . .
H14B H 0.151220 -0.211673 0.384710 0.050 Uiso 1 1 calc R U . . .
C15 C 0.13946(13) -0.2759(4) 0.28958(10) 0.0309(5) Uani 1 1 d . . . . .
H15A H 0.176794 -0.392820 0.283653 0.037 Uiso 1 1 calc R U . . .
H15B H 0.089850 -0.345667 0.292495 0.037 Uiso 1 1 calc R U . . .
C16 C 0.29562(11) 0.4606(3) 0.16506(9) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.34128(11) 0.2832(3) 0.18664(9) 0.0240(4) Uani 1 1 d . . . . .
H17A H 0.343964 0.155265 0.161660 0.029 Uiso 1 1 calc R U . . .
C18 C 0.38274(11) 0.2929(4) 0.24437(9) 0.0255(4) Uani 1 1 d . . . . .
H18A H 0.414238 0.173053 0.259017 0.031 Uiso 1 1 calc R U . . .
C19 C 0.37755(11) 0.4805(3) 0.28047(9) 0.0233(4) Uani 1 1 d . . . . .
C20 C 0.33362(12) 0.6596(3) 0.25906(10) 0.0268(4) Uani 1 1 d . . . . .
H20A H 0.331154 0.787738 0.284013 0.032 Uiso 1 1 calc R U . . .
C21 C 0.29341(12) 0.6499(3) 0.20097(9) 0.0261(4) Uani 1 1 d . . . . .
H21A H 0.264132 0.773286 0.185573 0.031 Uiso 1 1 calc R U . . .
C22 C 0.37126(17) 0.3119(5) 0.39825(11) 0.0510(7) Uani 1 1 d . . . . .
H22A H 0.320667 0.373774 0.398975 0.076 Uiso 1 1 calc R U . . .
H22B H 0.367524 0.165983 0.378539 0.076 Uiso 1 1 calc R U . . .
H22C H 0.395793 0.297411 0.440624 0.076 Uiso 1 1 calc R U . . .
C23 C 0.29586(11) 0.7635(3) 0.04236(9) 0.0216(4) Uani 1 1 d . . . . .
C24 C 0.37101(12) 0.7665(4) 0.06866(9) 0.0248(4) Uani 1 1 d . . . . .
H24A H 0.390024 0.648004 0.094549 0.030 Uiso 1 1 calc R U . . .
C25 C 0.41801(12) 0.9407(4) 0.05728(10) 0.0285(5) Uani 1 1 d . . . . .
H25A H 0.468822 0.941762 0.075719 0.034 Uiso 1 1 calc R U . . .
C26 C 0.39100(13) 1.1139(4) 0.01898(10) 0.0297(5) Uani 1 1 d . . . . .
H26A H 0.423060 1.233964 0.011488 0.036 Uiso 1 1 calc R U . . .
C27 C 0.31704(12) 1.1102(4) -0.00819(10) 0.0276(5) Uani 1 1 d . . . . .
H27A H 0.298780 1.226999 -0.034994 0.033 Uiso 1 1 calc R U . . .
C28 C 0.26937(12) 0.9377(3) 0.00335(9) 0.0246(4) Uani 1 1 d . . . . .
H28A H 0.218632 0.937611 -0.015248 0.030 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 O3 1.4286(19) . ?
S1 O4 1.4377(19) . ?
S1 C22 1.763(3) . ?
S1 C19 1.767(2) . ?
O1 C4 1.387(2) . ?
O1 C1 1.388(2) . ?
O2 C1 1.203(2) . ?
N1 C11 1.406(3) . ?
N1 C15 1.470(3) . ?
N1 C12 1.478(3) . ?
C1 C2 1.476(3) . ?
C2 C3 1.360(3) . ?
C2 C23 1.468(3) . ?
C3 C4 1.443(3) . ?
C3 C16 1.479(3) . ?
C4 C5 1.345(3) . ?
C5 C6 1.445(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.408(3) . ?
C6 C11 1.421(3) . ?
C7 C8 1.380(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.405(3) . ?
C10 H10A 0.9500 . ?
C12 C13 1.495(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.389(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.387(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(3) . ?
C20 C21 1.384(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.399(3) . ?
C23 C28 1.401(3) . ?
C24 C25 1.387(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?

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
O3 S1 O4 119.13(12) . . ?
O3 S1 C22 108.19(14) . . ?
O4 S1 C22 108.26(14) . . ?
O3 S1 C19 109.00(10) . . ?
O4 S1 C19 107.49(10) . . ?
C22 S1 C19 103.69(11) . . ?
C4 O1 C1 108.16(15) . . ?
C11 N1 C15 119.89(17) . . ?
C11 N1 C12 119.21(18) . . ?
C15 N1 C12 107.97(17) . . ?
O2 C1 O1 120.45(19) . . ?
O2 C1 C2 131.33(19) . . ?
O1 C1 C2 108.17(16) . . ?
C3 C2 C23 130.01(18) . . ?
C3 C2 C1 106.46(17) . . ?
C23 C2 C1 123.48(17) . . ?
C2 C3 C4 108.95(17) . . ?
C2 C3 C16 129.24(18) . . ?
C4 C3 C16 121.68(17) . . ?
C5 C4 O1 124.37(18) . . ?
C5 C4 C3 127.36(18) . . ?
O1 C4 C3 108.24(16) . . ?
C4 C5 C6 131.66(19) . . ?
C4 C5 H5A 114.2 . . ?
C6 C5 H5A 114.2 . . ?
C7 C6 C11 118.57(18) . . ?
C7 C6 C5 122.32(18) . . ?
C11 C6 C5 118.86(18) . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 N1 121.39(18) . . ?
C10 C11 C6 118.40(19) . . ?
N1 C11 C6 120.16(18) . . ?
N1 C12 C13 106.6(2) . . ?
N1 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
N1 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 C14 103.6(2) . . ?
C12 C13 H13A 111.0 . . ?
C14 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
C14 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C15 C14 C13 101.5(2) . . ?
C15 C14 H14A 111.5 . . ?
C13 C14 H14A 111.5 . . ?
C15 C14 H14B 111.5 . . ?
C13 C14 H14B 111.5 . . ?
H14A C14 H14B 109.3 . . ?
N1 C15 C14 103.46(18) . . ?
N1 C15 H15A 111.1 . . ?
C14 C15 H15A 111.1 . . ?
N1 C15 H15B 111.1 . . ?
C14 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
C21 C16 C17 119.71(18) . . ?
C21 C16 C3 118.97(18) . . ?
C17 C16 C3 121.28(18) . . ?
C18 C17 C16 120.30(19) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 119.03(19) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C20 C19 C18 121.23(19) . . ?
C20 C19 S1 118.88(16) . . ?
C18 C19 S1 119.86(16) . . ?
C21 C20 C19 119.31(19) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C16 120.36(19) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.78(19) . . ?
C24 C23 C2 120.70(18) . . ?
C28 C23 C2 120.52(18) . . ?
C25 C24 C23 120.59(19) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C23 120.18(19) . . ?
C27 C28 H28A 119.9 . . ?
C23 C28 H28A 119.9 . . ?

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
C4 O1 C1 O2 177.80(19) . . . . ?
C4 O1 C1 C2 0.0(2) . . . . ?
O2 C1 C2 C3 -176.9(2) . . . . ?
O1 C1 C2 C3 0.6(2) . . . . ?
O2 C1 C2 C23 0.7(4) . . . . ?
O1 C1 C2 C23 178.19(17) . . . . ?
C23 C2 C3 C4 -178.27(19) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C23 C2 C3 C16 5.8(3) . . . . ?
C1 C2 C3 C16 -176.77(19) . . . . ?
C1 O1 C4 C5 177.70(19) . . . . ?
C1 O1 C4 C3 -0.5(2) . . . . ?
C2 C3 C4 C5 -177.2(2) . . . . ?
C16 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C4 O1 0.9(2) . . . . ?
C16 C3 C4 O1 177.14(16) . . . . ?
O1 C4 C5 C6 4.7(4) . . . . ?
C3 C4 C5 C6 -177.5(2) . . . . ?
C4 C5 C6 C7 9.7(3) . . . . ?
C4 C5 C6 C11 -176.2(2) . . . . ?
C11 C6 C7 C8 -3.6(3) . . . . ?
C5 C6 C7 C8 170.5(2) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C7 C8 C9 C10 3.2(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 N1 176.95(19) . . . . ?
C9 C10 C11 C6 -5.3(3) . . . . ?
C15 N1 C11 C10 12.7(3) . . . . ?
C12 N1 C11 C10 -124.1(2) . . . . ?
C15 N1 C11 C6 -165.04(19) . . . . ?
C12 N1 C11 C6 58.1(3) . . . . ?
C7 C6 C11 C10 6.8(3) . . . . ?
C5 C6 C11 C10 -167.52(18) . . . . ?
C7 C6 C11 N1 -175.38(18) . . . . ?
C5 C6 C11 N1 10.3(3) . . . . ?
C11 N1 C12 C13 143.8(2) . . . . ?
C15 N1 C12 C13 2.4(3) . . . . ?
N1 C12 C13 C14 22.6(3) . . . . ?
C12 C13 C14 C15 -38.1(3) . . . . ?
C11 N1 C15 C14 -167.74(19) . . . . ?
C12 N1 C15 C14 -26.6(2) . . . . ?
C13 C14 C15 N1 39.7(2) . . . . ?
C2 C3 C16 C21 60.3(3) . . . . ?
C4 C3 C16 C21 -115.2(2) . . . . ?
C2 C3 C16 C17 -122.2(2) . . . . ?
C4 C3 C16 C17 62.4(3) . . . . ?
C21 C16 C17 C18 1.8(3) . . . . ?
C3 C16 C17 C18 -175.77(18) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C20 -2.0(3) . . . . ?
C17 C18 C19 S1 175.80(16) . . . . ?
O3 S1 C19 C20 -140.27(18) . . . . ?
O4 S1 C19 C20 -9.9(2) . . . . ?
C22 S1 C19 C20 104.7(2) . . . . ?
O3 S1 C19 C18 41.9(2) . . . . ?
O4 S1 C19 C18 172.34(17) . . . . ?
C22 S1 C19 C18 -73.1(2) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
S1 C19 C20 C21 -176.87(16) . . . . ?
C19 C20 C21 C16 1.5(3) . . . . ?
C17 C16 C21 C20 -2.8(3) . . . . ?
C3 C16 C21 C20 174.76(19) . . . . ?
C3 C2 C23 C24 28.5(3) . . . . ?
C1 C2 C23 C24 -148.5(2) . . . . ?
C3 C2 C23 C28 -151.7(2) . . . . ?
C1 C2 C23 C28 31.3(3) . . . . ?
C28 C23 C24 C25 1.2(3) . . . . ?
C2 C23 C24 C25 -179.03(18) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C26 C27 C28 C23 -0.6(3) . . . . ?
C24 C23 C28 C27 -0.6(3) . . . . ?
C2 C23 C28 C27 179.63(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C13 H13B O2 0.99 2.64 3.537(3) 150.4 4_566 yes
C14 H14B O2 0.99 2.64 3.531(3) 149.1 4_556 yes

_refine_diff_density_max         0.831
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.062



