# 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. 
# 
#######################################################################

data_tbh-a1_auto
_database_code_depnum_ccdc_archive 'CCDC 2413951'
loop_
_audit_author_name
_audit_author_address
LiTan
;South China Agricultural University
China
;
_audit_update_record             
;
2025-01-01 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H33 N O5 S'
_chemical_formula_weight         531.64

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.2559(3)
_cell_length_b                   8.42474(12)
_cell_length_c                   13.6053(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.755(3)
_cell_angle_gamma                90
_cell_volume                     1313.61(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(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    1.344
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.442
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.918
_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      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16806
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.474
_diffrn_reflns_theta_max         73.370
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_point_group_measured_fraction_full 0.839
_reflns_number_total             4304
_reflns_number_gt                4069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_max     0.624
_reflns_Friedel_fraction_full    0.654

_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0570P)²+0.0058P] 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_abs_structure_details 
;
 Flack x determined using 1329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4304
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_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 0.22721(5) 0.22499(6) 0.35335(4) 0.02044(14) Uani 1 1 d . . . . .
O3 O 0.39190(15) 0.54622(19) 0.80712(13) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.370157 0.603725 0.847170 0.032 Uiso 1 1 calc R U . . .
O1 O 0.35878(15) 0.77300(19) 0.95067(13) 0.0218(4) Uani 1 1 d . . . . .
O5 O 0.33960(14) 0.2327(2) 0.34474(13) 0.0236(4) Uani 1 1 d . . . . .
O2 O 0.65332(15) 0.8960(2) 0.93833(14) 0.0236(4) Uani 1 1 d . . . . .
O4 O 0.17839(17) 0.0757(2) 0.36421(15) 0.0264(4) Uani 1 1 d . . . . .
N1 N 0.23229(18) 0.3330(2) 0.45816(16) 0.0214(4) Uani 1 1 d . . . . .
C8 C 0.1668(2) 0.3032(3) 0.52385(19) 0.0211(5) Uani 1 1 d . . . . .
C29 C 0.0938(2) 0.4922(3) 0.0951(2) 0.0260(5) Uani 1 1 d . . . . .
H29 H 0.122117 0.563477 0.055608 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2449(2) 0.7970(3) 0.65361(19) 0.0215(5) Uani 1 1 d . . . . .
H20 H 0.165775 0.794922 0.607541 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2767(2) 0.9012(3) 0.73163(19) 0.0221(5) Uani 1 1 d . . . . .
H19 H 0.218359 0.970780 0.737613 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4300(2) 0.6446(3) 0.73953(19) 0.0195(5) Uani 1 1 d . . . . .
H16 H 0.490870 0.583973 0.721930 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5896(2) 0.7570(3) 0.89350(19) 0.0217(5) Uani 1 1 d . . . . .
H23A H 0.560388 0.706047 0.944967 0.026 Uiso 1 1 calc R U . . .
H23B H 0.641421 0.680779 0.876058 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3952(2) 0.9227(3) 0.92284(19) 0.0204(5) Uani 1 1 d . . . . .
H21A H 0.473746 0.949237 0.973340 0.025 Uiso 1 1 calc R U . . .
H21B H 0.340536 1.006649 0.927099 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3301(2) 0.6813(3) 0.63530(18) 0.0194(5) Uani 1 1 d . . . . .
H15 H 0.366395 0.737447 0.589823 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3611(2) 0.5591(3) 0.43303(18) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.2934(2) 0.4782(3) 0.49043(18) 0.0196(5) Uani 1 1 d . . . . .
C30 C 0.1713(2) 0.4247(3) 0.1857(2) 0.0236(5) Uani 1 1 d . . . . .
H30 H 0.252460 0.446798 0.207507 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2739(2) 0.5333(3) 0.57633(19) 0.0198(5) Uani 1 1 d . . . . .
C28 C -0.0253(2) 0.4575(3) 0.0607(2) 0.0276(5) Uani 1 1 d . . . . .
C17 C 0.4869(2) 0.7989(3) 0.79421(19) 0.0187(5) Uani 1 1 d . . . . .
H17 H 0.520606 0.852380 0.745779 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1404(2) 0.4278(3) 0.67450(19) 0.0233(5) Uani 1 1 d . . . . .
H4 H 0.158267 0.509004 0.726258 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3832(3) 0.7669(3) 1.0614(2) 0.0262(5) Uani 1 1 d . . . . .
H22A H 0.359202 0.663611 1.079915 0.039 Uiso 1 1 calc R U . . .
H22B H 0.340173 0.851408 1.081314 0.039 Uiso 1 1 calc R U . . .
H22C H 0.467118 0.781527 1.098845 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1936(2) 0.4261(3) 0.59874(19) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.0881(2) 0.1821(3) 0.5223(2) 0.0247(5) Uani 1 1 d . . . . .
H7 H 0.071153 0.099035 0.471810 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3756(3) 0.7764(3) 0.3223(2) 0.0279(5) Uani 1 1 d . . . . .
H13 H 0.341583 0.866157 0.280360 0.033 Uiso 1 1 calc R U . . .
C27 C -0.0667(2) 0.3606(3) 0.1227(2) 0.0286(5) Uani 1 1 d . . . . .
H27 H -0.147977 0.340163 0.101847 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3124(2) 0.6919(3) 0.37170(19) 0.0247(5) Uani 1 1 d . . . . .
H14 H 0.235530 0.724623 0.363759 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4881(2) 0.7305(3) 0.33392(19) 0.0265(5) Uani 1 1 d . . . . .
H12 H 0.531061 0.787652 0.299530 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5375(2) 0.5999(3) 0.3964(2) 0.0243(5) Uani 1 1 d . . . . .
H11 H 0.615010 0.569044 0.405424 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3985(2) 0.9178(3) 0.81187(18) 0.0199(5) Uani 1 1 d . . . . .
H18 H 0.425688 1.025471 0.799719 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1282(2) 0.3241(3) 0.24395(19) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.0361(2) 0.1884(3) 0.5975(2) 0.0268(6) Uani 1 1 d . . . . .
H6 H -0.018285 0.108296 0.597984 0.032 Uiso 1 1 calc R U . . .
C26 C 0.0095(2) 0.2936(3) 0.2148(2) 0.0252(5) Uani 1 1 d . . . . .
H26 H -0.019135 0.227977 0.257056 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7316(2) 0.8695(3) 1.0425(2) 0.0270(5) Uani 1 1 d . . . . .
H24A H 0.789241 0.789323 1.041834 0.041 Uiso 1 1 calc R U . . .
H24B H 0.687931 0.832015 1.086006 0.041 Uiso 1 1 calc R U . . .
H24C H 0.771592 0.968864 1.071621 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4750(2) 0.5144(3) 0.44564(19) 0.0221(5) Uani 1 1 d . . . . .
H10 H 0.509621 0.425308 0.488013 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0613(2) 0.3095(3) 0.6728(2) 0.0260(5) Uani 1 1 d . . . . .
H5 H 0.023906 0.310449 0.723204 0.031 Uiso 1 1 calc R U . . .
C31 C -0.1055(3) 0.5218(4) -0.0433(2) 0.0380(7) Uani 1 1 d . . . . .
H31A H -0.078862 0.627466 -0.054804 0.057 Uiso 1 1 calc R U . . .
H31B H -0.185027 0.529006 -0.042639 0.057 Uiso 1 1 calc R U . . .
H31C H -0.104633 0.450568 -0.099986 0.057 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 O5 1.4247(17) . ?
S1 O4 1.4231(19) . ?
S1 N1 1.674(2) . ?
S1 C25 1.762(3) . ?
O3 C16 1.434(3) . ?
O3 H3 0.8400 . ?
O1 C22 1.429(3) . ?
O1 C21 1.433(3) . ?
O2 C23 1.420(3) . ?
O2 C24 1.420(3) . ?
N1 C8 1.420(3) . ?
N1 C1 1.421(3) . ?
C8 C7 1.398(3) . ?
C8 C3 1.408(3) . ?
C29 C30 1.384(4) . ?
C29 C28 1.397(4) . ?
C29 H29 0.9500 . ?
C20 C19 1.325(4) . ?
C20 C15 1.512(3) . ?
C20 H20 0.9500 . ?
C19 C18 1.512(4) . ?
C19 H19 0.9500 . ?
C16 C17 1.537(3) . ?
C16 C15 1.542(3) . ?
C16 H16 1.0000 . ?
C23 C17 1.525(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21 C18 1.525(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 C2 1.510(3) . ?
C15 H15 1.0000 . ?
C9 C10 1.396(4) . ?
C9 C14 1.397(3) . ?
C9 C1 1.490(3) . ?
C1 C2 1.355(3) . ?
C30 C25 1.387(3) . ?
C30 H30 0.9500 . ?
C2 C3 1.445(3) . ?
C28 C27 1.392(4) . ?
C28 C31 1.508(4) . ?
C17 C18 1.556(3) . ?
C17 H17 1.0000 . ?
C4 C5 1.384(4) . ?
C4 C3 1.402(3) . ?
C4 H4 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 C6 1.386(4) . ?
C7 H7 0.9500 . ?
C13 C14 1.388(4) . ?
C13 C12 1.386(4) . ?
C13 H13 0.9500 . ?
C27 C26 1.389(4) . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
C12 C11 1.391(4) . ?
C12 H12 0.9500 . ?
C11 C10 1.385(4) . ?
C11 H11 0.9500 . ?
C18 H18 1.0000 . ?
C25 C26 1.389(4) . ?
C6 C5 1.401(4) . ?
C6 H6 0.9500 . ?
C26 H26 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
O5 S1 O4 120.20(11) . . ?
O5 S1 N1 107.47(10) . . ?
O4 S1 N1 106.38(11) . . ?
O5 S1 C25 107.81(11) . . ?
O4 S1 C25 108.51(12) . . ?
N1 S1 C25 105.57(11) . . ?
C16 O3 H3 109.5 . . ?
C22 O1 C21 109.98(18) . . ?
C23 O2 C24 111.93(19) . . ?
C8 N1 C1 108.16(19) . . ?
C8 N1 S1 125.57(17) . . ?
C1 N1 S1 126.00(16) . . ?
C7 C8 C3 122.1(2) . . ?
C7 C8 N1 131.3(2) . . ?
C3 C8 N1 106.6(2) . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C19 C20 C15 122.3(2) . . ?
C19 C20 H20 118.8 . . ?
C15 C20 H20 118.8 . . ?
C20 C19 C18 125.1(2) . . ?
C20 C19 H19 117.5 . . ?
C18 C19 H19 117.5 . . ?
O3 C16 C17 111.94(18) . . ?
O3 C16 C15 111.9(2) . . ?
C17 C16 C15 110.60(19) . . ?
O3 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C15 C16 H16 107.4 . . ?
O2 C23 C17 110.20(18) . . ?
O2 C23 H23A 109.6 . . ?
C17 C23 H23A 109.6 . . ?
O2 C23 H23B 109.6 . . ?
C17 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O1 C21 C18 110.98(18) . . ?
O1 C21 H21A 109.4 . . ?
C18 C21 H21A 109.4 . . ?
O1 C21 H21B 109.4 . . ?
C18 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C2 C15 C20 114.1(2) . . ?
C2 C15 C16 112.79(18) . . ?
C20 C15 C16 110.35(19) . . ?
C2 C15 H15 106.3 . . ?
C20 C15 H15 106.3 . . ?
C16 C15 H15 106.3 . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 C1 122.0(2) . . ?
C14 C9 C1 118.6(2) . . ?
C2 C1 N1 109.1(2) . . ?
C2 C1 C9 126.6(2) . . ?
N1 C1 C9 124.2(2) . . ?
C29 C30 C25 118.6(2) . . ?
C29 C30 H30 120.7 . . ?
C25 C30 H30 120.7 . . ?
C1 C2 C3 108.0(2) . . ?
C1 C2 C15 123.6(2) . . ?
C3 C2 C15 128.3(2) . . ?
C27 C28 C29 118.7(2) . . ?
C27 C28 C31 121.5(2) . . ?
C29 C28 C31 119.7(3) . . ?
C23 C17 C16 108.85(18) . . ?
C23 C17 C18 114.39(19) . . ?
C16 C17 C18 113.45(19) . . ?
C23 C17 H17 106.5 . . ?
C16 C17 H17 106.5 . . ?
C18 C17 H17 106.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 C8 119.3(2) . . ?
C4 C3 C2 132.7(2) . . ?
C8 C3 C2 108.0(2) . . ?
C6 C7 C8 117.1(2) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C13 C14 C9 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C19 C18 C21 110.6(2) . . ?
C19 C18 C17 113.11(19) . . ?
C21 C18 C17 115.74(19) . . ?
C19 C18 H18 105.5 . . ?
C21 C18 H18 105.5 . . ?
C17 C18 H18 105.5 . . ?
C30 C25 C26 121.5(2) . . ?
C30 C25 S1 118.95(19) . . ?
C26 C25 S1 119.46(19) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C25 C26 C27 118.9(2) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O5 S1 N1 C8 -148.9(2) . . . . ?
O4 S1 N1 C8 -18.9(2) . . . . ?
C25 S1 N1 C8 96.2(2) . . . . ?
O5 S1 N1 C1 37.8(2) . . . . ?
O4 S1 N1 C1 167.80(19) . . . . ?
C25 S1 N1 C1 -77.0(2) . . . . ?
C1 N1 C8 C7 176.4(3) . . . . ?
S1 N1 C8 C7 2.2(4) . . . . ?
C1 N1 C8 C3 -3.0(2) . . . . ?
S1 N1 C8 C3 -177.32(17) . . . . ?
C15 C20 C19 C18 -0.7(4) . . . . ?
C24 O2 C23 C17 166.05(19) . . . . ?
C22 O1 C21 C18 165.9(2) . . . . ?
C19 C20 C15 C2 155.8(2) . . . . ?
C19 C20 C15 C16 27.6(3) . . . . ?
O3 C16 C15 C2 -56.5(3) . . . . ?
C17 C16 C15 C2 177.94(19) . . . . ?
O3 C16 C15 C20 72.3(2) . . . . ?
C17 C16 C15 C20 -53.2(3) . . . . ?
C8 N1 C1 C2 3.6(3) . . . . ?
S1 N1 C1 C2 177.88(18) . . . . ?
C8 N1 C1 C9 -172.8(2) . . . . ?
S1 N1 C1 C9 1.5(3) . . . . ?
C10 C9 C1 C2 102.2(3) . . . . ?
C14 C9 C1 C2 -72.3(3) . . . . ?
C10 C9 C1 N1 -82.0(3) . . . . ?
C14 C9 C1 N1 103.5(3) . . . . ?
C28 C29 C30 C25 -1.7(4) . . . . ?
N1 C1 C2 C3 -2.7(3) . . . . ?
C9 C1 C2 C3 173.6(2) . . . . ?
N1 C1 C2 C15 176.8(2) . . . . ?
C9 C1 C2 C15 -6.9(4) . . . . ?
C20 C15 C2 C1 129.2(3) . . . . ?
C16 C15 C2 C1 -103.9(3) . . . . ?
C20 C15 C2 C3 -51.4(3) . . . . ?
C16 C15 C2 C3 75.5(3) . . . . ?
C30 C29 C28 C27 4.0(4) . . . . ?
C30 C29 C28 C31 -174.6(3) . . . . ?
O2 C23 C17 C16 172.31(18) . . . . ?
O2 C23 C17 C18 -59.6(3) . . . . ?
O3 C16 C17 C23 57.8(2) . . . . ?
C15 C16 C17 C23 -176.8(2) . . . . ?
O3 C16 C17 C18 -70.8(2) . . . . ?
C15 C16 C17 C18 54.6(2) . . . . ?
C5 C4 C3 C8 -0.9(4) . . . . ?
C5 C4 C3 C2 176.8(2) . . . . ?
C7 C8 C3 C4 0.1(4) . . . . ?
N1 C8 C3 C4 179.7(2) . . . . ?
C7 C8 C3 C2 -178.1(2) . . . . ?
N1 C8 C3 C2 1.4(3) . . . . ?
C1 C2 C3 C4 -177.1(3) . . . . ?
C15 C2 C3 C4 3.4(4) . . . . ?
C1 C2 C3 C8 0.8(3) . . . . ?
C15 C2 C3 C8 -178.7(2) . . . . ?
C3 C8 C7 C6 0.6(4) . . . . ?
N1 C8 C7 C6 -178.8(2) . . . . ?
C29 C28 C27 C26 -2.9(4) . . . . ?
C31 C28 C27 C26 175.6(3) . . . . ?
C12 C13 C14 C9 -0.5(4) . . . . ?
C10 C9 C14 C13 1.3(4) . . . . ?
C1 C9 C14 C13 176.0(2) . . . . ?
C14 C13 C12 C11 -0.7(4) . . . . ?
C13 C12 C11 C10 1.0(4) . . . . ?
C20 C19 C18 C21 -131.3(3) . . . . ?
C20 C19 C18 C17 0.4(3) . . . . ?
O1 C21 C18 C19 67.3(2) . . . . ?
O1 C21 C18 C17 -63.0(3) . . . . ?
C23 C17 C18 C19 -153.4(2) . . . . ?
C16 C17 C18 C19 -27.7(3) . . . . ?
C23 C17 C18 C21 -24.4(3) . . . . ?
C16 C17 C18 C21 101.3(2) . . . . ?
C29 C30 C25 C26 -1.7(4) . . . . ?
C29 C30 C25 S1 174.88(19) . . . . ?
O5 S1 C25 C30 -16.6(2) . . . . ?
O4 S1 C25 C30 -148.21(19) . . . . ?
N1 S1 C25 C30 98.1(2) . . . . ?
O5 S1 C25 C26 160.1(2) . . . . ?
O4 S1 C25 C26 28.4(2) . . . . ?
N1 S1 C25 C26 -85.3(2) . . . . ?
C8 C7 C6 C5 -0.6(4) . . . . ?
C30 C25 C26 C27 2.7(4) . . . . ?
S1 C25 C26 C27 -173.9(2) . . . . ?
C28 C27 C26 C25 -0.3(4) . . . . ?
C12 C11 C10 C9 -0.1(4) . . . . ?
C14 C9 C10 C11 -1.0(4) . . . . ?
C1 C9 C10 C11 -175.5(2) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C7 C6 C5 C4 -0.2(4) . . . . ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_exp_2781_auto
_database_code_depnum_ccdc_archive 'CCDC 2413952'
loop_
_audit_author_name
_audit_author_address
LiTT
;South China Agricultural University
China
;
_audit_update_record             
;
2025-01-01 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H31 N O7 S'
_chemical_formula_sum            'C30 H31 N O7 S'
_chemical_formula_weight         549.62
_chemical_absolute_configuration unk
_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 0.0181 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'

_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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.61046(4)
_cell_length_b                   9.61046(4)
_cell_length_c                   59.2426(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5471.71(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    58188
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      73.3190
_cell_measurement_theta_min      2.9940
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            86280
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.445
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  29.00   0.50    0.15    --   45.87 -19.00  30.00   80
  2  ω    -28.00  29.00   0.50    0.15    --   45.87 -19.00 120.00  114
  3  ω     43.00  68.00   0.50    0.15    --   45.87-144.00 -35.00   50
  4  ω     37.00  62.00   0.50    0.15    --   45.87-126.00 132.00   50
  5  ω     76.00 112.00   0.50    0.58    --   99.00-126.00 132.00   72
  6  ω     33.00 107.00   0.50    0.58    --   99.00-125.00 150.00  148
  7  ω     69.00 125.00   0.50    0.58    --   99.00-144.00 -35.00  112
  8  ω     26.00 106.00   0.50    0.58    --   99.00 -94.00   0.00  160
  9  ω     60.00 102.00   0.50    0.58    --   99.00 -94.00 -30.00   84
 10  ω    -29.00  21.00   0.50    0.15    --   45.87 -19.00-180.00  100
 11  ω     48.00  76.00   0.50    0.58    --   99.00 -94.00-150.00   56
 12  ω     31.00  75.00   0.50    0.58    --   99.00-125.00 -90.00   88
 13  ω     48.00  98.00   0.50    0.58    --   99.00 -94.00 -60.00  100
 14  ω     34.00  60.00   0.50    0.58    --   99.00 -77.00   0.00   52
 15  ω     67.00 106.00   0.50    0.58    --   99.00 -77.00   0.00   78
 16  ω     26.00  69.00   0.50    0.58    --   99.00 -61.00  90.00   86
 17  ω     27.00  52.00   0.50    0.58    --   99.00 -45.00  90.00   50
 18  ω     28.00  53.00   0.50    0.58    --   99.00 -45.00  30.00   50
 19  ω     34.00  70.00   0.50    0.58    --   99.00 -61.00   0.00   72
 20  ω     27.00  52.00   0.50    0.58    --   99.00 -45.00   0.00   50
 21  ω     27.00  52.00   0.50    0.58    --   99.00 -45.00-180.00   50
 22  ω     83.00 172.00   0.50    0.58    --   99.00  15.00 -60.00  178
 23  ω    125.00 167.00   0.50    0.58    --   99.00  30.00 -90.00   84
 24  ω     84.00 121.00   0.50    0.58    --   99.00  30.00 -90.00   74
 25  ω    127.00 170.00   0.50    0.58    --   99.00  45.00 -60.00   86
 26  ω    109.00 168.00   0.50    0.58    --   99.00  45.00 150.00  118
 27  ω     66.00 115.00   0.50    0.15    --   45.87 144.00  17.00   98
 28  ω     80.00 107.00   0.50    0.58    --   99.00 125.00 -90.00   54
 29  ω    110.00 166.00   0.50    0.58    --   99.00 126.00-150.00  112
 30  ω    125.00 168.00   0.50    0.58    --   99.00 125.00 -90.00   86
 31  ω     91.00 126.00   0.50    0.58    --   99.00 144.00  17.00   70
 32  ω   -104.00 -63.00   0.50    0.15    --  -45.87 144.00  17.00   82
 33  ω    -96.00 -70.00   0.50    0.58    --  -99.00 144.00  17.00   52
 34  ω    -97.00 -39.00   0.50    0.58    --  -99.00 125.00 -90.00  116
 35  ω    -70.00 -45.00   0.50    0.58    --  -99.00 126.00-150.00   50
 36  ω   -117.00 -65.00   0.50    0.58    --  -99.00 133.00-179.73  104
 37  ω    -85.00 -51.00   0.50    0.15    --  -45.87 126.00-150.00   68
 38  ω   -108.00 -38.00   0.50    0.58    --  -99.00 111.00-106.87  140
 39  ω   -108.00 -31.00   0.50    0.58    --  -99.00 110.00 146.26  154
 40  ω    -68.00 -29.00   0.50    0.58    --  -99.00 125.00 150.00   78
 41  ω    -24.00  30.00   0.50    0.15    --  -45.87  19.00  30.00  108
 42  ω    -67.00 -26.00   0.50    0.58    --  -99.00  61.00   0.00   82
 43  ω    -95.00 -70.00   0.50    0.58    --  -99.00  77.00-120.00   50
 44  ω    -68.00 -36.00   0.50    0.58    --  -99.00  61.00-180.00   64
 45  ω   -166.00 -81.00   0.50    0.58    --  -99.00 -15.00   0.00  170
 46  ω   -146.00 -75.00   0.50    0.58    --  -99.00 -77.00  60.00  142
 47  ω   -122.00 -93.00   0.50    0.58    --  -99.00-126.00 132.00   58
 48  ω   -118.00 -71.00   0.50    0.15    --  -45.87-144.00 -35.00   94
 49  ω   -116.00 -91.00   0.50    0.58    --  -99.00-144.00 -35.00   50
 50  ω   -111.00 -30.00   0.50    0.15    --  -45.87 -57.00 -90.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0268306000
_diffrn_orient_matrix_UB_12      0.0086336000
_diffrn_orient_matrix_UB_13      0.0256061000
_diffrn_orient_matrix_UB_21      0.1167638000
_diffrn_orient_matrix_UB_22      0.1067509000
_diffrn_orient_matrix_UB_23      -0.0041615000
_diffrn_orient_matrix_UB_31      -0.1064696000
_diffrn_orient_matrix_UB_32      0.1192635000
_diffrn_orient_matrix_UB_33      0.0018647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5289
_reflns_number_total             5466
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2026 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(9)
_refine_ls_extinction_coef       0.00041(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.032
_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)+(0.0634P)²+1.9355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C4(H4A), C5(H5), C7(H7A), C21(H21), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C19(H19), C15(H15), C17(H17), C10(H10), C12(H12),
 C29(H29), C28(H28), C16(H16), C11(H11), C26(H26), C25(H25)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C23(H23A,H23B,H23C)
2.e Idealised tetrahedral OH refined as rotating group:
 O7(H7), O4(H4)
;
_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 -0.01789(6) 0.49241(6) 0.66869(2) 0.02463(15) Uani 1 1 d . . . . .
O1 O 0.09004(15) 0.49472(16) 0.71985(2) 0.0193(3) Uani 1 1 d . . . . .
O7 O 0.43784(16) 0.51132(16) 0.71125(3) 0.0197(3) Uani 1 1 d . . . . .
H7 H 0.423623 0.565326 0.722155 0.030 Uiso 1 1 calc R U . . .
O2 O 0.29256(16) 0.50620(16) 0.75764(3) 0.0213(3) Uani 1 1 d . . . . .
O6 O -0.10376(18) 0.5511(2) 0.68597(3) 0.0305(4) Uani 1 1 d . . . . .
O5 O -0.0639(2) 0.3742(2) 0.65604(3) 0.0332(4) Uani 1 1 d . . . . .
O4 O 0.3678(3) 0.1358(2) 0.76210(3) 0.0422(5) Uani 1 1 d . . . . .
H4 H 0.402790 0.101297 0.773825 0.063 Uiso 1 1 calc R U . . .
O3 O -0.0642(2) 0.1837(2) 0.78784(3) 0.0427(5) Uani 1 1 d . . . . .
N1 N 0.1275(2) 0.4452(2) 0.68095(3) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.2299(3) 0.3539(2) 0.67177(4) 0.0223(5) Uani 1 1 d . . . . .
C8 C 0.2736(2) 0.3373(2) 0.72767(4) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.290864 0.237306 0.723948 0.024 Uiso 1 1 calc R U . . .
C1 C 0.3428(2) 0.3462(2) 0.68641(4) 0.0197(4) Uani 1 1 d . . . . .
C4 C 0.1164(2) 0.3622(2) 0.73037(4) 0.0203(4) Uani 1 1 d . . . . .
H4A H 0.061845 0.286774 0.722842 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2034(2) 0.6703(2) 0.69828(4) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.0782(2) 0.3732(2) 0.75533(4) 0.0215(5) Uani 1 1 d . . . . .
H5 H -0.024934 0.377408 0.757400 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1482(2) 0.5029(2) 0.76478(4) 0.0210(4) Uani 1 1 d . . . . .
H6A H 0.099473 0.587007 0.759273 0.025 Uiso 1 1 calc R U . . .
H6B H 0.143189 0.501982 0.781471 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1818(2) 0.5159(2) 0.70189(3) 0.0182(4) Uani 1 1 d . . . . .
C13 C 0.4585(3) 0.2657(2) 0.68132(4) 0.0252(5) Uani 1 1 d . . . . .
H13 H 0.534989 0.260361 0.691438 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1679(3) 0.9098(2) 0.70899(4) 0.0266(5) Uani 1 1 d . . . . .
H18 H 0.129398 0.976286 0.719072 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3187(2) 0.4304(2) 0.70744(4) 0.0178(4) Uani 1 1 d . . . . .
C19 C 0.1485(2) 0.7680(2) 0.71310(4) 0.0226(5) Uani 1 1 d . . . . .
H19 H 0.097779 0.738348 0.726000 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3405(2) 0.3723(2) 0.75028(4) 0.0211(4) Uani 1 1 d . . . . .
H7A H 0.444062 0.373895 0.748604 0.025 Uiso 1 1 calc R U . . .
C21 C 0.1398(3) 0.2436(2) 0.76690(4) 0.0263(5) Uani 1 1 d . . . . .
H21 H 0.119003 0.161321 0.757132 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2815(3) 0.7154(2) 0.67986(4) 0.0238(5) Uani 1 1 d . . . . .
H15 H 0.321732 0.649218 0.669900 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2426(3) 0.9542(2) 0.69044(4) 0.0278(5) Uani 1 1 d . . . . .
H17 H 0.253906 1.050815 0.687594 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2990(3) 0.2620(2) 0.76764(4) 0.0269(5) Uani 1 1 d . . . . .
H20 H 0.327895 0.292971 0.783056 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2291(3) 0.2776(3) 0.65167(4) 0.0292(5) Uani 1 1 d . . . . .
H10 H 0.151169 0.279409 0.641815 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4597(3) 0.1928(3) 0.66098(4) 0.0306(6) Uani 1 1 d . . . . .
H12 H 0.538674 0.138670 0.656974 0.037 Uiso 1 1 calc R U . . .
C24 C 0.0182(3) 0.6271(3) 0.64915(4) 0.0260(5) Uani 1 1 d . . . . .
C22 C 0.0789(3) 0.2151(3) 0.79017(4) 0.0312(6) Uani 1 1 d . . . . .
H22A H 0.128008 0.135912 0.797287 0.037 Uiso 1 1 calc R U . . .
H22B H 0.090776 0.297899 0.799937 0.037 Uiso 1 1 calc R U . . .
C27 C 0.0677(3) 0.8388(3) 0.61808(5) 0.0322(6) Uani 1 1 d . . . . .
C29 C 0.0846(3) 0.5967(3) 0.62899(4) 0.0320(6) Uani 1 1 d . . . . .
H29 H 0.113122 0.504250 0.625704 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1088(3) 0.7026(3) 0.61370(5) 0.0351(6) Uani 1 1 d . . . . .
H28 H 0.154553 0.681979 0.599890 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3010(3) 0.8568(3) 0.67599(4) 0.0279(5) Uani 1 1 d . . . . .
H16 H 0.354412 0.886813 0.663408 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3465(3) 0.1988(3) 0.64663(4) 0.0332(6) Uani 1 1 d . . . . .
H11 H 0.348949 0.147672 0.632914 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0017(3) 0.8662(3) 0.63842(5) 0.0395(6) Uani 1 1 d . . . . .
H26 H -0.027060 0.958582 0.641743 0.047 Uiso 1 1 calc R U . . .
C25 C -0.0231(3) 0.7614(3) 0.65398(5) 0.0378(6) Uani 1 1 d . . . . .
H25 H -0.068245 0.781873 0.667856 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0944(3) 0.9543(3) 0.60138(5) 0.0427(7) Uani 1 1 d . . . . .
H30A H 0.181503 1.001621 0.605244 0.064 Uiso 1 1 calc R U . . .
H30B H 0.017422 1.021141 0.601898 0.064 Uiso 1 1 calc R U . . .
H30C H 0.101521 0.915172 0.586147 0.064 Uiso 1 1 calc R U . . .
C23 C -0.1272(4) 0.1523(3) 0.80879(5) 0.0466(8) Uani 1 1 d . . . . .
H23A H -0.227483 0.139561 0.806627 0.070 Uiso 1 1 calc R U . . .
H23B H -0.111059 0.229005 0.819374 0.070 Uiso 1 1 calc R U . . .
H23C H -0.086739 0.066602 0.814894 0.070 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 O6 1.4308(18) . ?
S1 O5 1.4309(19) . ?
S1 N1 1.639(2) . ?
S1 C24 1.771(3) . ?
O1 C4 1.440(3) . ?
O1 C3 1.397(2) . ?
O7 H7 0.8400 . ?
O7 C9 1.403(3) . ?
O2 C6 1.450(3) . ?
O2 C7 1.434(3) . ?
O4 H4 0.8400 . ?
O4 C20 1.420(3) . ?
O3 C22 1.414(4) . ?
O3 C23 1.414(3) . ?
N1 C2 1.426(3) . ?
N1 C3 1.508(3) . ?
C2 C1 1.392(3) . ?
C2 C10 1.398(3) . ?
C8 H8 1.0000 . ?
C8 C4 1.537(3) . ?
C8 C9 1.557(3) . ?
C8 C7 1.523(3) . ?
C1 C13 1.388(3) . ?
C1 C9 1.504(3) . ?
C4 H4A 1.0000 . ?
C4 C5 1.527(3) . ?
C14 C3 1.513(3) . ?
C14 C19 1.389(3) . ?
C14 C15 1.394(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.523(3) . ?
C5 C21 1.539(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 C9 1.585(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.393(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(3) . ?
C18 C17 1.380(4) . ?
C19 H19 0.9500 . ?
C7 H7A 1.0000 . ?
C7 C20 1.530(3) . ?
C21 H21 1.0000 . ?
C21 C20 1.541(4) . ?
C21 C22 1.522(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(4) . ?
C20 H20 1.0000 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(4) . ?
C24 C29 1.385(4) . ?
C24 C25 1.381(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C27 C28 1.391(4) . ?
C27 C26 1.387(4) . ?
C27 C30 1.509(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O6 S1 O5 120.62(12) . . ?
O6 S1 N1 106.48(10) . . ?
O6 S1 C24 107.01(12) . . ?
O5 S1 N1 106.01(11) . . ?
O5 S1 C24 107.39(11) . . ?
N1 S1 C24 108.96(11) . . ?
C3 O1 C4 110.34(16) . . ?
C9 O7 H7 109.5 . . ?
C7 O2 C6 112.10(17) . . ?
C20 O4 H4 109.5 . . ?
C23 O3 C22 112.1(2) . . ?
C2 N1 S1 126.11(16) . . ?
C2 N1 C3 110.65(18) . . ?
C3 N1 S1 122.35(15) . . ?
C1 C2 N1 109.45(19) . . ?
C1 C2 C10 120.5(2) . . ?
C10 C2 N1 130.1(2) . . ?
C4 C8 H8 109.6 . . ?
C4 C8 C9 105.30(17) . . ?
C9 C8 H8 109.6 . . ?
C7 C8 H8 109.6 . . ?
C7 C8 C4 106.81(18) . . ?
C7 C8 C9 115.59(19) . . ?
C2 C1 C9 111.54(19) . . ?
C13 C1 C2 121.2(2) . . ?
C13 C1 C9 127.2(2) . . ?
O1 C4 C8 105.41(17) . . ?
O1 C4 H4A 110.8 . . ?
O1 C4 C5 108.44(17) . . ?
C8 C4 H4A 110.8 . . ?
C5 C4 C8 110.32(18) . . ?
C5 C4 H4A 110.8 . . ?
C19 C14 C3 121.4(2) . . ?
C19 C14 C15 119.3(2) . . ?
C15 C14 C3 119.31(19) . . ?
C4 C5 H5 111.1 . . ?
C4 C5 C21 106.46(18) . . ?
C6 C5 C4 107.82(18) . . ?
C6 C5 H5 111.1 . . ?
C6 C5 C21 109.20(19) . . ?
C21 C5 H5 111.1 . . ?
O2 C6 C5 109.46(18) . . ?
O2 C6 H6A 109.8 . . ?
O2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
O1 C3 N1 110.03(17) . . ?
O1 C3 C14 109.71(17) . . ?
O1 C3 C9 106.88(16) . . ?
N1 C3 C14 111.88(17) . . ?
N1 C3 C9 102.94(16) . . ?
C14 C3 C9 115.09(18) . . ?
C1 C13 H13 120.8 . . ?
C1 C13 C12 118.4(2) . . ?
C12 C13 H13 120.8 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(2) . . ?
O7 C9 C8 114.96(17) . . ?
O7 C9 C1 107.78(17) . . ?
O7 C9 C3 115.06(17) . . ?
C8 C9 C3 103.10(17) . . ?
C1 C9 C8 111.79(17) . . ?
C1 C9 C3 103.63(17) . . ?
C14 C19 C18 119.9(2) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O2 C7 C8 109.24(17) . . ?
O2 C7 H7A 109.7 . . ?
O2 C7 C20 109.46(18) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 C20 109.1(2) . . ?
C20 C7 H7A 109.7 . . ?
C5 C21 H21 107.8 . . ?
C5 C21 C20 107.52(19) . . ?
C20 C21 H21 107.8 . . ?
C22 C21 C5 113.6(2) . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C20 112.1(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.5(2) . . ?
C16 C17 H17 120.2 . . ?
O4 C20 C7 108.39(19) . . ?
O4 C20 C21 110.9(2) . . ?
O4 C20 H20 109.6 . . ?
C7 C20 C21 108.64(19) . . ?
C7 C20 H20 109.6 . . ?
C21 C20 H20 109.6 . . ?
C2 C10 H10 121.2 . . ?
C11 C10 C2 117.6(2) . . ?
C11 C10 H10 121.2 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C29 C24 S1 120.0(2) . . ?
C25 C24 S1 119.45(19) . . ?
C25 C24 C29 120.5(2) . . ?
O3 C22 C21 108.9(2) . . ?
O3 C22 H22A 109.9 . . ?
O3 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C28 C27 C30 121.4(3) . . ?
C26 C27 C28 118.1(2) . . ?
C26 C27 C30 120.5(3) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 C24 119.2(3) . . ?
C28 C29 H29 120.4 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 . . ?

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 C2 C1 175.98(16) . . . . ?
S1 N1 C2 C10 -4.5(4) . . . . ?
S1 N1 C3 O1 64.3(2) . . . . ?
S1 N1 C3 C14 -57.9(2) . . . . ?
S1 N1 C3 C9 177.97(14) . . . . ?
S1 C24 C29 C28 178.4(2) . . . . ?
S1 C24 C25 C26 -178.2(2) . . . . ?
O1 C4 C5 C6 -49.8(2) . . . . ?
O1 C4 C5 C21 -166.82(18) . . . . ?
O1 C3 C9 O7 -113.89(19) . . . . ?
O1 C3 C9 C8 12.1(2) . . . . ?
O1 C3 C9 C1 128.71(17) . . . . ?
O2 C7 C20 O4 -169.9(2) . . . . ?
O2 C7 C20 C21 69.4(2) . . . . ?
O6 S1 N1 C2 164.40(19) . . . . ?
O6 S1 N1 C3 -27.5(2) . . . . ?
O6 S1 C24 C29 -171.6(2) . . . . ?
O6 S1 C24 C25 6.9(3) . . . . ?
O5 S1 N1 C2 34.8(2) . . . . ?
O5 S1 N1 C3 -157.08(17) . . . . ?
O5 S1 C24 C29 -40.8(2) . . . . ?
O5 S1 C24 C25 137.7(2) . . . . ?
N1 S1 C24 C29 73.6(2) . . . . ?
N1 S1 C24 C25 -107.9(2) . . . . ?
N1 C2 C1 C13 -179.0(2) . . . . ?
N1 C2 C1 C9 2.5(2) . . . . ?
N1 C2 C10 C11 178.3(2) . . . . ?
N1 C3 C9 O7 130.20(17) . . . . ?
N1 C3 C9 C8 -103.86(18) . . . . ?
N1 C3 C9 C1 12.8(2) . . . . ?
C2 N1 C3 O1 -125.90(19) . . . . ?
C2 N1 C3 C14 111.9(2) . . . . ?
C2 N1 C3 C9 -12.3(2) . . . . ?
C2 C1 C13 C12 0.4(3) . . . . ?
C2 C1 C9 O7 -132.26(19) . . . . ?
C2 C1 C9 C8 100.5(2) . . . . ?
C2 C1 C9 C3 -9.9(2) . . . . ?
C2 C10 C11 C12 1.3(4) . . . . ?
C8 C4 C5 C6 65.2(2) . . . . ?
C8 C4 C5 C21 -51.9(2) . . . . ?
C8 C7 C20 O4 70.6(2) . . . . ?
C8 C7 C20 C21 -50.1(2) . . . . ?
C1 C2 C10 C11 -2.3(3) . . . . ?
C1 C13 C12 C11 -1.5(4) . . . . ?
C4 O1 C3 N1 83.5(2) . . . . ?
C4 O1 C3 C14 -153.04(17) . . . . ?
C4 O1 C3 C9 -27.6(2) . . . . ?
C4 C8 C9 O7 132.23(18) . . . . ?
C4 C8 C9 C1 -104.5(2) . . . . ?
C4 C8 C9 C3 6.2(2) . . . . ?
C4 C8 C7 O2 -49.9(2) . . . . ?
C4 C8 C7 C20 69.8(2) . . . . ?
C4 C5 C6 O2 -47.0(2) . . . . ?
C4 C5 C21 C20 71.6(2) . . . . ?
C4 C5 C21 C22 -163.7(2) . . . . ?
C14 C3 C9 O7 8.2(3) . . . . ?
C14 C3 C9 C8 134.14(19) . . . . ?
C14 C3 C9 C1 -109.20(19) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C5 C21 C20 O4 -137.78(19) . . . . ?
C5 C21 C20 C7 -18.7(3) . . . . ?
C5 C21 C22 O3 64.5(3) . . . . ?
C6 O2 C7 C8 71.6(2) . . . . ?
C6 O2 C7 C20 -47.9(2) . . . . ?
C6 C5 C21 C20 -44.5(2) . . . . ?
C6 C5 C21 C22 80.2(3) . . . . ?
C3 O1 C4 C8 31.7(2) . . . . ?
C3 O1 C4 C5 149.84(18) . . . . ?
C3 N1 C2 C1 6.7(2) . . . . ?
C3 N1 C2 C10 -173.8(2) . . . . ?
C3 C14 C19 C18 -178.7(2) . . . . ?
C3 C14 C15 C16 179.0(2) . . . . ?
C13 C1 C9 O7 49.3(3) . . . . ?
C13 C1 C9 C8 -77.9(3) . . . . ?
C13 C1 C9 C3 171.7(2) . . . . ?
C13 C12 C11 C10 0.6(4) . . . . ?
C18 C17 C16 C15 1.6(4) . . . . ?
C9 C8 C4 O1 -22.0(2) . . . . ?
C9 C8 C4 C5 -138.84(18) . . . . ?
C9 C8 C7 O2 66.9(2) . . . . ?
C9 C8 C7 C20 -173.48(18) . . . . ?
C9 C1 C13 C12 178.7(2) . . . . ?
C19 C14 C3 O1 6.7(3) . . . . ?
C19 C14 C3 N1 129.1(2) . . . . ?
C19 C14 C3 C9 -113.9(2) . . . . ?
C19 C14 C15 C16 -1.9(4) . . . . ?
C19 C18 C17 C16 -1.2(4) . . . . ?
C7 O2 C6 C5 -18.4(2) . . . . ?
C7 C8 C4 O1 101.42(19) . . . . ?
C7 C8 C4 C5 -15.4(2) . . . . ?
C7 C8 C9 O7 14.6(3) . . . . ?
C7 C8 C9 C1 137.9(2) . . . . ?
C7 C8 C9 C3 -111.4(2) . . . . ?
C21 C5 C6 O2 68.3(2) . . . . ?
C15 C14 C3 O1 -174.25(19) . . . . ?
C15 C14 C3 N1 -51.8(3) . . . . ?
C15 C14 C3 C9 65.2(3) . . . . ?
C15 C14 C19 C18 2.2(3) . . . . ?
C17 C18 C19 C14 -0.7(4) . . . . ?
C20 C21 C22 O3 -173.4(2) . . . . ?
C10 C2 C1 C13 1.5(3) . . . . ?
C10 C2 C1 C9 -177.1(2) . . . . ?
C24 S1 N1 C2 -80.5(2) . . . . ?
C24 S1 N1 C3 87.62(19) . . . . ?
C24 C29 C28 C27 -0.2(4) . . . . ?
C22 C21 C20 O4 96.6(2) . . . . ?
C22 C21 C20 C7 -144.3(2) . . . . ?
C27 C26 C25 C24 -0.2(5) . . . . ?
C29 C24 C25 C26 0.3(4) . . . . ?
C28 C27 C26 C25 -0.1(4) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
C30 C27 C28 C29 179.9(3) . . . . ?
C30 C27 C26 C25 -179.7(3) . . . . ?
C23 O3 C22 C21 178.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.216
_oxdiff_exptl_absorpt_empirical_full_min 0.568
