# Supplementary Information (SI) for Organic & Biomolecular 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_202506zy3a
_database_code_depnum_ccdc_archive 'CCDC 2516414'
loop_
_audit_author_name
_audit_author_address
'Zhichao Chen'
;Quanzhou Normal University
China
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-05-27 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 H23 N O3 S'
_chemical_formula_weight         477.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   9.58611(18)
_cell_length_b                   12.4288(3)
_cell_length_c                   20.4263(5)
_cell_angle_alpha                86.498(2)
_cell_angle_beta                 83.6531(18)
_cell_angle_gamma                88.7926(18)
_cell_volume                     2413.98(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(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    1.314
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.983
_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      150(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            30065
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9835
_reflns_number_gt                7562
_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-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)+(0.0542P)²+1.7832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9835
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.65857(6) 0.14407(5) 0.13453(3) 0.02643(14) Uani 1 1 d . . . . .
O1 O 0.69685(18) 0.25548(13) 0.13038(9) 0.0365(4) Uani 1 1 d . . . . .
O2 O 0.51445(17) 0.11452(14) 0.14812(9) 0.0373(4) Uani 1 1 d . . . . .
O3 O 0.56623(17) -0.31902(12) 0.24911(9) 0.0320(4) Uani 1 1 d . . . . .
N1 N 0.7425(2) 0.08735(15) 0.19240(9) 0.0235(4) Uani 1 1 d . . . . .
H1 H 0.823(3) 0.111(2) 0.1932(13) 0.035(8) Uiso 1 1 d . . . . .
C1 C 0.7228(3) 0.0878(2) 0.05986(12) 0.0365(6) Uani 1 1 d . . . . .
C2 C 0.8373(3) 0.1331(3) 0.02097(14) 0.0509(8) Uani 1 1 d . . . . .
H2 H 0.878861 0.196594 0.033154 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8899(5) 0.0837(3) -0.03620(17) 0.0733(11) Uani 1 1 d . . . . .
H3 H 0.968413 0.113637 -0.063156 0.088 Uiso 1 1 calc R U . . .
C4 C 0.8300(5) -0.0072(4) -0.05387(16) 0.0802(13) Uani 1 1 d . . . . .
H4 H 0.868315 -0.040711 -0.092560 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7149(5) -0.0508(3) -0.01638(17) 0.0753(12) Uani 1 1 d . . . . .
H5 H 0.672690 -0.113346 -0.029579 0.090 Uiso 1 1 calc R U . . .
C6 C 0.6605(4) -0.0033(3) 0.04081(15) 0.0524(8) Uani 1 1 d . . . . .
H6 H 0.580721 -0.033053 0.066887 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7292(2) -0.02811(17) 0.21068(11) 0.0225(5) Uani 1 1 d . . . . .
H7A H 0.822655 -0.063406 0.203039 0.027 Uiso 1 1 calc R U . . .
H7B H 0.666723 -0.060194 0.181900 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6699(2) -0.05064(17) 0.28323(11) 0.0209(4) Uani 1 1 d . . . . .
C9 C 0.7524(2) 0.00479(17) 0.33011(10) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.8935(2) -0.00406(18) 0.33866(11) 0.0239(5) Uani 1 1 d . . . . .
H10 H 0.954422 -0.050270 0.312903 0.029 Uiso 1 1 calc R U . . .
C11 C 0.9441(2) 0.05651(19) 0.38599(11) 0.0274(5) Uani 1 1 d . . . . .
H11 H 1.040582 0.051490 0.392664 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8548(2) 0.12410(19) 0.42346(11) 0.0277(5) Uani 1 1 d . . . . .
H12 H 0.890838 0.164262 0.455783 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7133(2) 0.13386(18) 0.41438(11) 0.0250(5) Uani 1 1 d . . . . .
H13 H 0.652816 0.180809 0.439816 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6621(2) 0.07361(17) 0.36740(10) 0.0212(4) Uani 1 1 d . . . . .
C15 C 0.5193(2) 0.06465(17) 0.34817(10) 0.0205(4) Uani 1 1 d . . . . .
C16 C 0.5224(2) -0.00553(17) 0.30010(10) 0.0200(4) Uani 1 1 d . . . . .
C17 C 0.4097(2) -0.05247(17) 0.26820(10) 0.0208(4) Uani 1 1 d . . . . .
C18 C 0.2881(2) 0.00351(18) 0.25476(11) 0.0231(5) Uani 1 1 d . . . . .
H18 H 0.272415 0.074767 0.268605 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1896(2) -0.04378(19) 0.22133(11) 0.0260(5) Uani 1 1 d . . . . .
H19 H 0.106882 -0.004496 0.212624 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2098(2) -0.14801(19) 0.20027(12) 0.0282(5) Uani 1 1 d . . . . .
H20 H 0.142190 -0.179332 0.176860 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3292(2) -0.20526(18) 0.21380(11) 0.0269(5) Uani 1 1 d . . . . .
H21 H 0.343354 -0.276595 0.199888 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4294(2) -0.15910(17) 0.24783(11) 0.0233(5) Uani 1 1 d . . . . .
C23 C 0.5532(2) -0.22469(17) 0.26332(11) 0.0242(5) Uani 1 1 d . . . . .
C24 C 0.6634(2) -0.17360(17) 0.29841(12) 0.0254(5) Uani 1 1 d . . . . .
H24A H 0.756211 -0.206368 0.284679 0.030 Uiso 1 1 calc R U . . .
H24B H 0.642061 -0.188690 0.346591 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3983(2) 0.11981(17) 0.38500(11) 0.0210(4) Uani 1 1 d . . . . .
C26 C 0.3359(2) 0.21316(18) 0.35940(11) 0.0260(5) Uani 1 1 d . . . . .
H26 H 0.367396 0.241030 0.316067 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2285(3) 0.26579(19) 0.39643(12) 0.0304(5) Uani 1 1 d . . . . .
H27 H 0.186396 0.328960 0.378170 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1823(2) 0.22692(19) 0.45970(12) 0.0294(5) Uani 1 1 d . . . . .
H28 H 0.109173 0.263503 0.485101 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2429(3) 0.1347(2) 0.48584(12) 0.0322(5) Uani 1 1 d . . . . .
H29 H 0.211351 0.107565 0.529326 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3500(2) 0.08145(19) 0.44870(11) 0.0282(5) Uani 1 1 d . . . . .
H30 H 0.390957 0.017862 0.467071 0.034 Uiso 1 1 calc R U . . .
S1' S 0.88591(7) 0.64947(5) 0.13538(3) 0.03265(16) Uani 1 1 d . . . . .
O1' O 1.0160(2) 0.60178(16) 0.10986(11) 0.0500(5) Uani 1 1 d . . . . .
O2' O 0.8805(2) 0.75885(14) 0.15440(10) 0.0443(5) Uani 1 1 d . . . . .
O3' O 1.01947(17) 0.18509(12) 0.19639(8) 0.0303(4) Uani 1 1 d . . . . .
N1' N 0.8255(2) 0.57853(16) 0.20047(10) 0.0272(4) Uani 1 1 d . . . . .
H1' H 0.756(3) 0.609(2) 0.2186(13) 0.033(7) Uiso 1 1 d . . . . .
C1' C 0.7662(3) 0.6404(2) 0.07625(13) 0.0397(6) Uani 1 1 d . . . . .
C2' C 0.7974(4) 0.5784(3) 0.02289(16) 0.0686(10) Uani 1 1 d . . . . .
H2' H 0.884300 0.540155 0.017075 0.082 Uiso 1 1 calc R U . . .
C3' C 0.7001(6) 0.5725(4) -0.0225(2) 0.0967(16) Uani 1 1 d . . . . .
H3' H 0.721203 0.530462 -0.059720 0.116 Uiso 1 1 calc R U . . .
C4' C 0.5755(6) 0.6262(4) -0.0141(2) 0.0919(15) Uani 1 1 d . . . . .
H4' H 0.510003 0.621219 -0.045384 0.110 Uiso 1 1 calc R U . . .
C5' C 0.5433(4) 0.6873(4) 0.03896(19) 0.0795(12) Uani 1 1 d . . . . .
H5' H 0.455428 0.724245 0.044798 0.095 Uiso 1 1 calc R U . . .
C6' C 0.6399(4) 0.6952(3) 0.08439(16) 0.0582(9) Uani 1 1 d . . . . .
H6' H 0.618661 0.738513 0.121058 0.070 Uiso 1 1 calc R U . . .
C7' C 0.8313(2) 0.46131(17) 0.20375(11) 0.0244(5) Uani 1 1 d . . . . .
H7'A H 0.905443 0.436420 0.170182 0.029 Uiso 1 1 calc R U . . .
H7'B H 0.740450 0.433157 0.193999 0.029 Uiso 1 1 calc R U . . .
C8' C 0.8630(2) 0.41719(17) 0.27339(11) 0.0217(4) Uani 1 1 d . . . . .
C9' C 0.7516(2) 0.45544(17) 0.32511(11) 0.0238(5) Uani 1 1 d . . . . .
C10' C 0.6106(2) 0.43187(19) 0.33657(12) 0.0299(5) Uani 1 1 d . . . . .
H10' H 0.570630 0.380612 0.311731 0.036 Uiso 1 1 calc R U . . .
C11' C 0.5281(3) 0.4851(2) 0.38550(13) 0.0364(6) Uani 1 1 d . . . . .
H11' H 0.430776 0.470225 0.393855 0.044 Uiso 1 1 calc R U . . .
C12' C 0.5861(3) 0.5593(2) 0.42204(12) 0.0343(6) Uani 1 1 d . . . . .
H12' H 0.527637 0.595384 0.454695 0.041 Uiso 1 1 calc R U . . .
C13' C 0.7285(2) 0.58201(19) 0.41169(11) 0.0280(5) Uani 1 1 d . . . . .
H13' H 0.768400 0.632434 0.437123 0.034 Uiso 1 1 calc R U . . .
C14' C 0.8109(2) 0.52881(17) 0.36309(11) 0.0236(5) Uani 1 1 d . . . . .
C15' C 0.9628(2) 0.53357(17) 0.34215(11) 0.0219(4) Uani 1 1 d . . . . .
C16' C 0.9946(2) 0.46782(16) 0.29225(10) 0.0202(4) Uani 1 1 d . . . . .
C17' C 1.1288(2) 0.43633(17) 0.25677(10) 0.0206(4) Uani 1 1 d . . . . .
C18' C 1.2492(2) 0.49930(18) 0.25295(11) 0.0254(5) Uani 1 1 d . . . . .
H18' H 1.245179 0.565532 0.274020 0.031 Uiso 1 1 calc R U . . .
C19' C 1.3738(2) 0.46611(19) 0.21883(12) 0.0274(5) Uani 1 1 d . . . . .
H19' H 1.454245 0.510076 0.216524 0.033 Uiso 1 1 calc R U . . .
C20' C 1.3828(2) 0.36958(19) 0.18798(12) 0.0278(5) Uani 1 1 d . . . . .
H20' H 1.469199 0.347032 0.165181 0.033 Uiso 1 1 calc R U . . .
C21' C 1.2648(2) 0.30610(18) 0.19060(11) 0.0248(5) Uani 1 1 d . . . . .
H21' H 1.270472 0.240243 0.169106 0.030 Uiso 1 1 calc R U . . .
C22' C 1.1379(2) 0.33823(17) 0.22457(11) 0.0218(4) Uani 1 1 d . . . . .
C23' C 1.0140(2) 0.26625(17) 0.22788(11) 0.0232(5) Uani 1 1 d . . . . .
C24' C 0.8852(2) 0.29524(17) 0.27257(12) 0.0253(5) Uani 1 1 d . . . . .
H24C H 0.894685 0.265287 0.317925 0.030 Uiso 1 1 calc R U . . .
H24D H 0.802062 0.262444 0.257451 0.030 Uiso 1 1 calc R U . . .
C25' C 1.0556(2) 0.60329(17) 0.37455(11) 0.0226(5) Uani 1 1 d . . . . .
C26' C 1.0770(3) 0.70922(19) 0.35019(12) 0.0289(5) Uani 1 1 d . . . . .
H26' H 1.030906 0.736537 0.313674 0.035 Uiso 1 1 calc R U . . .
C27' C 1.1650(3) 0.77537(19) 0.37865(12) 0.0309(5) Uani 1 1 d . . . . .
H27' H 1.179393 0.847460 0.361347 0.037 Uiso 1 1 calc R U . . .
C28' C 1.2315(2) 0.7370(2) 0.43189(12) 0.0314(5) Uani 1 1 d . . . . .
H28' H 1.293491 0.781929 0.450631 0.038 Uiso 1 1 calc R U . . .
C29' C 1.2080(3) 0.6328(2) 0.45809(12) 0.0326(6) Uani 1 1 d . . . . .
H29' H 1.251659 0.607013 0.495662 0.039 Uiso 1 1 calc R U . . .
C30' C 1.1203(2) 0.56572(18) 0.42948(11) 0.0261(5) Uani 1 1 d . . . . .
H30' H 1.104674 0.494146 0.447477 0.031 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 1.4300(18) . ?
S1 O1 1.4350(17) . ?
S1 N1 1.621(2) . ?
S1 C1 1.760(3) . ?
O3 C23 1.226(3) . ?
N1 C7 1.465(3) . ?
N1 H1 0.83(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.390(4) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.539(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(3) . ?
C8 C16 1.522(3) . ?
C8 C24 1.542(3) . ?
C9 C10 1.385(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.473(3) . ?
C15 C16 1.350(3) . ?
C15 C25 1.489(3) . ?
C16 C17 1.470(3) . ?
C17 C18 1.390(3) . ?
C17 C22 1.416(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.478(3) . ?
C23 C24 1.511(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.391(3) . ?
C25 C26 1.394(3) . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
S1' O1' 1.429(2) . ?
S1' O2' 1.4349(19) . ?
S1' N1' 1.609(2) . ?
S1' C1' 1.765(3) . ?
O3' C23' 1.226(3) . ?
N1' C7' 1.454(3) . ?
N1' H1' 0.82(3) . ?
C1' C2' 1.375(4) . ?
C1' C6' 1.376(4) . ?
C2' C3' 1.392(6) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.355(6) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.365(6) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.390(5) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
C7' C8' 1.552(3) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C8' C9' 1.507(3) . ?
C8' C16' 1.519(3) . ?
C8' C24' 1.527(3) . ?
C9' C10' 1.381(3) . ?
C9' C14' 1.401(3) . ?
C10' C11' 1.395(3) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.383(4) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.391(3) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.390(3) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.473(3) . ?
C15' C16' 1.350(3) . ?
C15' C25' 1.488(3) . ?
C16' C17' 1.463(3) . ?
C17' C18' 1.400(3) . ?
C17' C22' 1.417(3) . ?
C18' C19' 1.383(3) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.386(3) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.387(3) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.396(3) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.495(3) . ?
C23' C24' 1.503(3) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.390(3) . ?
C25' C30' 1.392(3) . ?
C26' C27' 1.386(3) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.376(3) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.383(4) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.393(3) . ?
C29' H29' 0.9500 . ?
C30' H30' 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
O2 S1 O1 120.21(11) . . ?
O2 S1 N1 107.70(11) . . ?
O1 S1 N1 105.44(10) . . ?
O2 S1 C1 106.80(12) . . ?
O1 S1 C1 108.31(12) . . ?
N1 S1 C1 107.87(11) . . ?
C7 N1 S1 121.06(15) . . ?
C7 N1 H1 114.0(19) . . ?
S1 N1 H1 114.2(19) . . ?
C6 C1 C2 120.2(3) . . ?
C6 C1 S1 119.6(2) . . ?
C2 C1 S1 120.1(2) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N1 C7 C8 112.56(17) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C16 102.16(17) . . ?
C9 C8 C7 112.21(18) . . ?
C16 C8 C7 113.95(17) . . ?
C9 C8 C24 112.38(17) . . ?
C16 C8 C24 107.06(17) . . ?
C7 C8 C24 108.90(17) . . ?
C10 C9 C14 121.2(2) . . ?
C10 C9 C8 129.7(2) . . ?
C14 C9 C8 109.11(18) . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C9 120.1(2) . . ?
C13 C14 C15 131.1(2) . . ?
C9 C14 C15 108.77(18) . . ?
C16 C15 C14 108.83(18) . . ?
C16 C15 C25 130.37(19) . . ?
C14 C15 C25 120.50(18) . . ?
C15 C16 C17 131.7(2) . . ?
C15 C16 C8 111.12(18) . . ?
C17 C16 C8 116.75(18) . . ?
C18 C17 C22 118.53(19) . . ?
C18 C17 C16 123.57(19) . . ?
C22 C17 C16 117.85(19) . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 C23 118.7(2) . . ?
C17 C22 C23 121.19(19) . . ?
O3 C23 C22 121.2(2) . . ?
O3 C23 C24 120.2(2) . . ?
C22 C23 C24 118.56(19) . . ?
C23 C24 C8 112.01(18) . . ?
C23 C24 H24A 109.2 . . ?
C8 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C8 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C30 C25 C26 118.1(2) . . ?
C30 C25 C15 119.53(19) . . ?
C26 C25 C15 122.3(2) . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 121.0(2) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
O1' S1' O2' 120.39(12) . . ?
O1' S1' N1' 108.05(11) . . ?
O2' S1' N1' 105.35(11) . . ?
O1' S1' C1' 107.92(13) . . ?
O2' S1' C1' 107.02(12) . . ?
N1' S1' C1' 107.51(12) . . ?
C7' N1' S1' 122.00(16) . . ?
C7' N1' H1' 119(2) . . ?
S1' N1' H1' 109.3(19) . . ?
C2' C1' C6' 120.0(3) . . ?
C2' C1' S1' 120.7(3) . . ?
C6' C1' S1' 119.3(2) . . ?
C1' C2' C3' 119.2(4) . . ?
C1' C2' H2' 120.4 . . ?
C3' C2' H2' 120.4 . . ?
C4' C3' C2' 120.6(4) . . ?
C4' C3' H3' 119.7 . . ?
C2' C3' H3' 119.7 . . ?
C3' C4' C5' 120.6(4) . . ?
C3' C4' H4' 119.7 . . ?
C5' C4' H4' 119.7 . . ?
C4' C5' C6' 119.6(4) . . ?
C4' C5' H5' 120.2 . . ?
C6' C5' H5' 120.2 . . ?
C1' C6' C5' 120.0(3) . . ?
C1' C6' H6' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
N1' C7' C8' 110.30(17) . . ?
N1' C7' H7'A 109.6 . . ?
C8' C7' H7'A 109.6 . . ?
N1' C7' H7'B 109.6 . . ?
C8' C7' H7'B 109.6 . . ?
H7'A C7' H7'B 108.1 . . ?
C9' C8' C16' 102.33(17) . . ?
C9' C8' C24' 115.78(18) . . ?
C16' C8' C24' 109.07(17) . . ?
C9' C8' C7' 110.18(17) . . ?
C16' C8' C7' 110.58(18) . . ?
C24' C8' C7' 108.75(18) . . ?
C10' C9' C14' 120.6(2) . . ?
C10' C9' C8' 130.3(2) . . ?
C14' C9' C8' 108.99(19) . . ?
C9' C10' C11' 118.4(2) . . ?
C9' C10' H10' 120.8 . . ?
C11' C10' H10' 120.8 . . ?
C12' C11' C10' 121.0(2) . . ?
C12' C11' H11' 119.5 . . ?
C10' C11' H11' 119.5 . . ?
C11' C12' C13' 121.0(2) . . ?
C11' C12' H12' 119.5 . . ?
C13' C12' H12' 119.5 . . ?
C14' C13' C12' 118.1(2) . . ?
C14' C13' H13' 120.9 . . ?
C12' C13' H13' 120.9 . . ?
C13' C14' C9' 120.8(2) . . ?
C13' C14' C15' 130.6(2) . . ?
C9' C14' C15' 108.54(19) . . ?
C16' C15' C14' 108.95(19) . . ?
C16' C15' C25' 129.8(2) . . ?
C14' C15' C25' 121.21(19) . . ?
C15' C16' C17' 131.8(2) . . ?
C15' C16' C8' 110.78(19) . . ?
C17' C16' C8' 117.35(18) . . ?
C18' C17' C22' 118.3(2) . . ?
C18' C17' C16' 122.80(19) . . ?
C22' C17' C16' 118.88(19) . . ?
C19' C18' C17' 120.7(2) . . ?
C19' C18' H18' 119.6 . . ?
C17' C18' H18' 119.6 . . ?
C18' C19' C20' 120.9(2) . . ?
C18' C19' H19' 119.6 . . ?
C20' C19' H19' 119.6 . . ?
C19' C20' C21' 119.6(2) . . ?
C19' C20' H20' 120.2 . . ?
C21' C20' H20' 120.2 . . ?
C20' C21' C22' 120.5(2) . . ?
C20' C21' H21' 119.7 . . ?
C22' C21' H21' 119.7 . . ?
C21' C22' C17' 120.01(19) . . ?
C21' C22' C23' 118.99(19) . . ?
C17' C22' C23' 120.98(19) . . ?
O3' C23' C22' 120.7(2) . . ?
O3' C23' C24' 121.6(2) . . ?
C22' C23' C24' 117.63(19) . . ?
C23' C24' C8' 111.59(18) . . ?
C23' C24' H24C 109.3 . . ?
C8' C24' H24C 109.3 . . ?
C23' C24' H24D 109.3 . . ?
C8' C24' H24D 109.3 . . ?
H24C C24' H24D 108.0 . . ?
C26' C25' C30' 118.9(2) . . ?
C26' C25' C15' 119.40(19) . . ?
C30' C25' C15' 121.7(2) . . ?
C27' C26' C25' 120.6(2) . . ?
C27' C26' H26' 119.7 . . ?
C25' C26' H26' 119.7 . . ?
C28' C27' C26' 120.2(2) . . ?
C28' C27' H27' 119.9 . . ?
C26' C27' H27' 119.9 . . ?
C27' C28' C29' 119.9(2) . . ?
C27' C28' H28' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C28' C29' C30' 120.1(2) . . ?
C28' C29' H29' 119.9 . . ?
C30' C29' H29' 119.9 . . ?
C25' C30' C29' 120.2(2) . . ?
C25' C30' H30' 119.9 . . ?
C29' C30' H30' 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
O2 S1 N1 C7 50.6(2) . . . . ?
O1 S1 N1 C7 -179.86(17) . . . . ?
C1 S1 N1 C7 -64.3(2) . . . . ?
O2 S1 C1 C6 -25.9(2) . . . . ?
O1 S1 C1 C6 -156.7(2) . . . . ?
N1 S1 C1 C6 89.7(2) . . . . ?
O2 S1 C1 C2 155.5(2) . . . . ?
O1 S1 C1 C2 24.7(3) . . . . ?
N1 S1 C1 C2 -88.9(2) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
S1 C1 C2 C3 176.9(2) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
S1 C1 C6 C5 -177.0(3) . . . . ?
S1 N1 C7 C8 -119.65(18) . . . . ?
N1 C7 C8 C9 -53.5(2) . . . . ?
N1 C7 C8 C16 62.0(2) . . . . ?
N1 C7 C8 C24 -178.53(17) . . . . ?
C16 C8 C9 C10 179.5(2) . . . . ?
C7 C8 C9 C10 -58.0(3) . . . . ?
C24 C8 C9 C10 65.1(3) . . . . ?
C16 C8 C9 C14 -1.0(2) . . . . ?
C7 C8 C9 C14 121.44(19) . . . . ?
C24 C8 C9 C14 -115.4(2) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
C8 C9 C10 C11 -179.9(2) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C9 -0.1(3) . . . . ?
C12 C13 C14 C15 178.1(2) . . . . ?
C10 C9 C14 C13 -0.6(3) . . . . ?
C8 C9 C14 C13 179.88(19) . . . . ?
C10 C9 C14 C15 -179.2(2) . . . . ?
C8 C9 C14 C15 1.3(2) . . . . ?
C13 C14 C15 C16 -179.4(2) . . . . ?
C9 C14 C15 C16 -1.0(2) . . . . ?
C13 C14 C15 C25 -5.1(3) . . . . ?
C9 C14 C15 C25 173.27(18) . . . . ?
C14 C15 C16 C17 172.7(2) . . . . ?
C25 C15 C16 C17 -0.8(4) . . . . ?
C14 C15 C16 C8 0.4(2) . . . . ?
C25 C15 C16 C8 -173.2(2) . . . . ?
C9 C8 C16 C15 0.4(2) . . . . ?
C7 C8 C16 C15 -120.9(2) . . . . ?
C24 C8 C16 C15 118.6(2) . . . . ?
C9 C8 C16 C17 -173.26(18) . . . . ?
C7 C8 C16 C17 65.5(2) . . . . ?
C24 C8 C16 C17 -55.0(2) . . . . ?
C15 C16 C17 C18 36.2(4) . . . . ?
C8 C16 C17 C18 -151.8(2) . . . . ?
C15 C16 C17 C22 -146.5(2) . . . . ?
C8 C16 C17 C22 25.6(3) . . . . ?
C22 C17 C18 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 176.5(2) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C17 -0.6(3) . . . . ?
C20 C21 C22 C23 177.9(2) . . . . ?
C18 C17 C22 C21 1.3(3) . . . . ?
C16 C17 C22 C21 -176.3(2) . . . . ?
C18 C17 C22 C23 -177.1(2) . . . . ?
C16 C17 C22 C23 5.3(3) . . . . ?
C21 C22 C23 O3 -2.7(3) . . . . ?
C17 C22 C23 O3 175.7(2) . . . . ?
C21 C22 C23 C24 178.3(2) . . . . ?
C17 C22 C23 C24 -3.3(3) . . . . ?
O3 C23 C24 C8 152.8(2) . . . . ?
C22 C23 C24 C8 -28.3(3) . . . . ?
C9 C8 C24 C23 165.87(18) . . . . ?
C16 C8 C24 C23 54.5(2) . . . . ?
C7 C8 C24 C23 -69.2(2) . . . . ?
C16 C15 C25 C30 101.8(3) . . . . ?
C14 C15 C25 C30 -71.2(3) . . . . ?
C16 C15 C25 C26 -82.1(3) . . . . ?
C14 C15 C25 C26 105.0(2) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
C15 C25 C26 C27 -176.5(2) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C25 0.2(4) . . . . ?
C26 C25 C30 C29 -0.1(3) . . . . ?
C15 C25 C30 C29 176.2(2) . . . . ?
O1' S1' N1' C7' -41.7(2) . . . . ?
O2' S1' N1' C7' -171.62(18) . . . . ?
C1' S1' N1' C7' 74.5(2) . . . . ?
O1' S1' C1' C2' 10.7(3) . . . . ?
O2' S1' C1' C2' 141.6(3) . . . . ?
N1' S1' C1' C2' -105.7(3) . . . . ?
O1' S1' C1' C6' -170.0(2) . . . . ?
O2' S1' C1' C6' -39.1(3) . . . . ?
N1' S1' C1' C6' 73.6(3) . . . . ?
C6' C1' C2' C3' 0.2(6) . . . . ?
S1' C1' C2' C3' 179.5(3) . . . . ?
C1' C2' C3' C4' -0.6(7) . . . . ?
C2' C3' C4' C5' 0.2(8) . . . . ?
C3' C4' C5' C6' 0.6(7) . . . . ?
C2' C1' C6' C5' 0.5(5) . . . . ?
S1' C1' C6' C5' -178.8(3) . . . . ?
C4' C5' C6' C1' -0.9(6) . . . . ?
S1' N1' C7' C8' 142.37(17) . . . . ?
N1' C7' C8' C9' 58.7(2) . . . . ?
N1' C7' C8' C16' -53.7(2) . . . . ?
N1' C7' C8' C24' -173.46(18) . . . . ?
C16' C8' C9' C10' -176.2(2) . . . . ?
C24' C8' C9' C10' -57.7(3) . . . . ?
C7' C8' C9' C10' 66.2(3) . . . . ?
C16' C8' C9' C14' 6.4(2) . . . . ?
C24' C8' C9' C14' 124.8(2) . . . . ?
C7' C8' C9' C14' -111.3(2) . . . . ?
C14' C9' C10' C11' 1.8(3) . . . . ?
C8' C9' C10' C11' -175.4(2) . . . . ?
C9' C10' C11' C12' -0.4(4) . . . . ?
C10' C11' C12' C13' -0.9(4) . . . . ?
C11' C12' C13' C14' 0.7(4) . . . . ?
C12' C13' C14' C9' 0.8(3) . . . . ?
C12' C13' C14' C15' -178.2(2) . . . . ?
C10' C9' C14' C13' -2.0(3) . . . . ?
C8' C9' C14' C13' 175.71(19) . . . . ?
C10' C9' C14' C15' 177.2(2) . . . . ?
C8' C9' C14' C15' -5.1(2) . . . . ?
C13' C14' C15' C16' -179.4(2) . . . . ?
C9' C14' C15' C16' 1.5(2) . . . . ?
C13' C14' C15' C25' 0.3(4) . . . . ?
C9' C14' C15' C25' -178.75(19) . . . . ?
C14' C15' C16' C17' -175.0(2) . . . . ?
C25' C15' C16' C17' 5.3(4) . . . . ?
C14' C15' C16' C8' 2.8(2) . . . . ?
C25' C15' C16' C8' -177.0(2) . . . . ?
C9' C8' C16' C15' -5.6(2) . . . . ?
C24' C8' C16' C15' -128.7(2) . . . . ?
C7' C8' C16' C15' 111.8(2) . . . . ?
C9' C8' C16' C17' 172.54(17) . . . . ?
C24' C8' C16' C17' 49.4(2) . . . . ?
C7' C8' C16' C17' -70.1(2) . . . . ?
C15' C16' C17' C18' -23.7(4) . . . . ?
C8' C16' C17' C18' 158.6(2) . . . . ?
C15' C16' C17' C22' 156.5(2) . . . . ?
C8' C16' C17' C22' -21.1(3) . . . . ?
C22' C17' C18' C19' -0.3(3) . . . . ?
C16' C17' C18' C19' 180.0(2) . . . . ?
C17' C18' C19' C20' -0.4(3) . . . . ?
C18' C19' C20' C21' 0.9(3) . . . . ?
C19' C20' C21' C22' -0.6(3) . . . . ?
C20' C21' C22' C17' 0.0(3) . . . . ?
C20' C21' C22' C23' -178.3(2) . . . . ?
C18' C17' C22' C21' 0.5(3) . . . . ?
C16' C17' C22' C21' -179.74(19) . . . . ?
C18' C17' C22' C23' 178.77(19) . . . . ?
C16' C17' C22' C23' -1.5(3) . . . . ?
C21' C22' C23' O3' -6.6(3) . . . . ?
C17' C22' C23' O3' 175.1(2) . . . . ?
C21' C22' C23' C24' 171.56(19) . . . . ?
C17' C22' C23' C24' -6.7(3) . . . . ?
O3' C23' C24' C8' -146.0(2) . . . . ?
C22' C23' C24' C8' 35.9(3) . . . . ?
C9' C8' C24' C23' -169.98(18) . . . . ?
C16' C8' C24' C23' -55.3(2) . . . . ?
C7' C8' C24' C23' 65.4(2) . . . . ?
C16' C15' C25' C26' 90.4(3) . . . . ?
C14' C15' C25' C26' -89.4(3) . . . . ?
C16' C15' C25' C30' -90.6(3) . . . . ?
C14' C15' C25' C30' 89.7(3) . . . . ?
C30' C25' C26' C27' 2.1(3) . . . . ?
C15' C25' C26' C27' -178.8(2) . . . . ?
C25' C26' C27' C28' -0.5(4) . . . . ?
C26' C27' C28' C29' -1.5(4) . . . . ?
C27' C28' C29' C30' 1.9(4) . . . . ?
C26' C25' C30' C29' -1.8(3) . . . . ?
C15' C25' C30' C29' 179.2(2) . . . . ?
C28' C29' C30' C25' -0.2(4) . . . . ?

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
N1' H1' O3 0.82(3) 2.06(3) 2.874(3) 170(3) 1_565 yes
N1 H1 O3' 0.83(3) 2.13(3) 2.954(3) 175(3) . yes

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.053

