# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_HW284
_database_code_depnum_ccdc_archive 'CCDC 2269752'
loop_
_audit_author_name
_audit_author_address
'Weijun Yao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 N2 O6 S'
_chemical_formula_weight         478.50

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.452(3)
_cell_length_b                   17.525(4)
_cell_length_c                   9.769(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.347(3)
_cell_angle_gamma                90
_cell_volume                     2348.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5882
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.182
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.970
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14426
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5381
_reflns_number_gt                4252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1200P)²] 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         5381
_refine_ls_number_parameters     339
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.39535(3) 0.64855(3) 0.49450(5) 0.04180(17) Uani 1 1 d . . . . .
O3 O 0.36941(11) 0.71020(8) 0.39561(15) 0.0597(4) Uani 1 1 d . . . . .
O4 O 0.45897(12) 0.36918(10) 1.0903(2) 0.0890(7) Uani 1 1 d . . . . .
O5 O 0.49269(10) 0.61961(9) 0.53718(17) 0.0586(4) Uani 1 1 d . . . . .
O6 O 0.38744(13) 0.38798(9) 0.8556(2) 0.0762(5) Uani 1 1 d . . . . .
N2 N 0.37387(11) 0.67175(9) 0.64238(17) 0.0410(3) Uani 1 1 d . . . . .
C1 C 0.24268(12) 0.64093(8) 0.74054(17) 0.0341(3) Uani 1 1 d . . . . .
C2 C 0.14698(13) 0.65383(10) 0.7399(2) 0.0420(4) Uani 1 1 d . . . . .
H2 H 0.122584 0.625852 0.801869 0.050 Uiso 1 1 calc R U . . .
C3 C 0.08823(13) 0.70690(11) 0.6500(2) 0.0477(4) Uani 1 1 d . . . . .
H3 H 0.024701 0.714260 0.650902 0.057 Uiso 1 1 calc R U . . .
C4 C 0.12365(14) 0.74930(10) 0.5581(2) 0.0495(4) Uani 1 1 d . . . . .
H4 H 0.084009 0.785227 0.497129 0.059 Uiso 1 1 calc R U . . .
C5 C 0.21766(13) 0.73829(10) 0.5571(2) 0.0450(4) Uani 1 1 d . . . . .
H5 H 0.241619 0.767369 0.496063 0.054 Uiso 1 1 calc R U . . .
C6 C 0.27720(11) 0.68403(9) 0.64654(17) 0.0354(4) Uani 1 1 d . . . . .
C7 C 0.30905(12) 0.58980(10) 0.84647(17) 0.0377(4) Uani 1 1 d . . . . .
H7 H 0.370953 0.609394 0.891778 0.045 Uiso 1 1 calc R U . . .
C8 C 0.29346(12) 0.51935(9) 0.88716(17) 0.0367(4) Uani 1 1 d . . . . .
C9 C 0.37073(13) 0.48422(11) 1.01001(19) 0.0465(4) Uani 1 1 d . . . . .
C10 C 0.40729(18) 0.51955(17) 1.1357(2) 0.0703(7) Uani 1 1 d . . . . .
H10A H 0.456457 0.496563 1.209525 0.084 Uiso 1 1 calc R U . . .
H10B H 0.383744 0.567292 1.149891 0.084 Uiso 1 1 calc R U . . .
C11 C 0.41030(14) 0.40805(13) 0.9916(3) 0.0576(6) Uani 1 1 d . . . . .
C12 C 0.20601(12) 0.47132(9) 0.82197(18) 0.0381(4) Uani 1 1 d . . . . .
C13 C 0.15574(13) 0.47141(10) 0.67568(19) 0.0456(4) Uani 1 1 d . . . . .
H13 H 0.174750 0.504376 0.614871 0.055 Uiso 1 1 calc R U . . .
C14 C 0.07744(16) 0.42286(13) 0.6191(3) 0.0632(6) Uani 1 1 d . . . . .
H14 H 0.044400 0.423354 0.520614 0.076 Uiso 1 1 calc R U . . .
C15 C 0.04816(18) 0.37390(15) 0.7075(3) 0.0715(7) Uani 1 1 d . . . . .
H15 H -0.004476 0.341377 0.668992 0.086 Uiso 1 1 calc R U . . .
C16 C 0.0963(2) 0.37326(15) 0.8509(3) 0.0778(8) Uani 1 1 d . . . . .
H16 H 0.076069 0.340558 0.910917 0.093 Uiso 1 1 calc R U . . .
C17 C 0.17559(16) 0.42104(13) 0.9092(2) 0.0583(5) Uani 1 1 d . . . . .
H17 H 0.208714 0.419373 1.007591 0.070 Uiso 1 1 calc R U . . .
C18 C 0.31370(13) 0.57338(11) 0.4189(2) 0.0461(4) Uani 1 1 d . . . . .
C19 C 0.22558(15) 0.58982(16) 0.3163(3) 0.0677(6) Uani 1 1 d . . . . .
H19 H 0.209226 0.639758 0.286093 0.081 Uiso 1 1 calc R U . . .
C20 C 0.16183(19) 0.5301(2) 0.2591(3) 0.0874(9) Uani 1 1 d . . . . .
H20 H 0.101448 0.539542 0.191186 0.105 Uiso 1 1 calc R U . . .
C21 C 0.1886(2) 0.45853(19) 0.3034(4) 0.0889(10) Uani 1 1 d . . . . .
C22 C 0.2761(2) 0.44085(15) 0.4021(4) 0.0860(9) Uani 1 1 d . . . . .
H22 H 0.292502 0.390442 0.428632 0.103 Uiso 1 1 calc R U . . .
C23 C 0.33983(19) 0.49954(13) 0.4620(3) 0.0659(6) Uani 1 1 d . . . . .
H23 H 0.399686 0.489264 0.530635 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4166(3) 0.31266(19) 0.8210(6) 0.1362(16) Uani 1 1 d D U . . .
H24A H 0.463840 0.318566 0.769841 0.163 Uiso 1 1 calc R U . . .
H24B H 0.448281 0.285546 0.910072 0.163 Uiso 1 1 calc R U . . .
C25 C 0.3415(4) 0.2708(3) 0.7402(6) 0.175(2) Uani 1 1 d D U . . .
H25A H 0.364946 0.221968 0.720861 0.263 Uiso 1 1 calc R U . . .
H25B H 0.295182 0.263640 0.791176 0.263 Uiso 1 1 calc R U . . .
H25C H 0.310746 0.296671 0.650897 0.263 Uiso 1 1 calc R U . . .
H2A H 0.4145(17) 0.6531(12) 0.711(3) 0.054(6) Uiso 1 1 d . . . . .
O1A O 0.0304(7) 0.4278(6) 0.1375(12) 0.114(3) Uani 0.590(17) 1 d . U P A 1
O2A O 0.1331(7) 0.3375(4) 0.2465(14) 0.132(3) Uani 0.590(17) 1 d . U P A 1
N1A N 0.1070(7) 0.4063(5) 0.2172(10) 0.077(2) Uani 0.590(17) 1 d . U P A 1
O1B O 0.0540(9) 0.3933(8) 0.1812(13) 0.100(3) Uani 0.410(17) 1 d . U P A 2
O2B O 0.1572(7) 0.3229(6) 0.339(2) 0.121(4) Uani 0.410(17) 1 d . U P A 2
N1B N 0.1327(7) 0.3822(6) 0.2740(14) 0.069(2) Uani 0.410(17) 1 d . U P A 2


_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 1.4188(14) . ?
S1 O5 1.4285(14) . ?
S1 N2 1.6220(16) . ?
S1 C18 1.768(2) . ?
O4 C11 1.209(2) . ?
O6 C11 1.312(3) . ?
O6 C24 1.458(3) . ?
N2 C6 1.427(2) . ?
N2 H2A 0.81(2) . ?
C1 C6 1.397(2) . ?
C1 C2 1.400(2) . ?
C1 C7 1.473(2) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9300 . ?
C7 C8 1.338(2) . ?
C7 H7 0.9300 . ?
C8 C12 1.485(2) . ?
C8 C9 1.491(2) . ?
C9 C10 1.327(3) . ?
C9 C11 1.485(3) . ?
C10 H10A 0.9300 . ?
C10 H10B 0.9300 . ?
C12 C13 1.384(2) . ?
C12 C17 1.390(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.354(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.376(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.390(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.343(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(5) . ?
C21 N1A 1.522(7) . ?
C21 N1B 1.542(9) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.342(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O1A N1A 1.196(11) . ?
O2A N1A 1.268(11) . ?
O1B N1B 1.226(15) . ?
O2B N1B 1.211(14) . ?

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 O5 119.60(9) . . ?
O3 S1 N2 109.38(9) . . ?
O5 S1 N2 106.02(9) . . ?
O3 S1 C18 106.54(10) . . ?
O5 S1 C18 108.90(9) . . ?
N2 S1 C18 105.60(8) . . ?
C11 O6 C24 118.6(2) . . ?
C6 N2 S1 121.79(12) . . ?
C6 N2 H2A 119.8(16) . . ?
S1 N2 H2A 110.3(16) . . ?
C6 C1 C2 117.83(15) . . ?
C6 C1 C7 120.17(15) . . ?
C2 C1 C7 121.69(15) . . ?
C3 C2 C1 121.51(17) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.92(17) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.88(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.55(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.29(16) . . ?
C5 C6 N2 120.19(15) . . ?
C1 C6 N2 119.52(14) . . ?
C8 C7 C1 129.57(15) . . ?
C8 C7 H7 115.2 . . ?
C1 C7 H7 115.2 . . ?
C7 C8 C12 126.58(15) . . ?
C7 C8 C9 117.83(15) . . ?
C12 C8 C9 115.59(14) . . ?
C10 C9 C11 118.4(2) . . ?
C10 C9 C8 122.1(2) . . ?
C11 C9 C8 119.55(17) . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
O4 C11 O6 123.7(2) . . ?
O4 C11 C9 124.0(2) . . ?
O6 C11 C9 112.32(16) . . ?
C13 C12 C17 117.96(17) . . ?
C13 C12 C8 122.78(15) . . ?
C17 C12 C8 119.17(16) . . ?
C14 C13 C12 120.59(18) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C23 C18 C19 121.3(2) . . ?
C23 C18 S1 119.36(17) . . ?
C19 C18 S1 119.32(17) . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 123.3(2) . . ?
C20 C21 N1A 106.8(5) . . ?
C22 C21 N1A 129.8(5) . . ?
C20 C21 N1B 131.9(6) . . ?
C22 C21 N1B 104.5(6) . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C18 C23 C22 119.2(3) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 O6 113.1(3) . . ?
C25 C24 H24A 109.0 . . ?
O6 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
O6 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1A N1A O2A 126.6(8) . . ?
O1A N1A C21 124.6(7) . . ?
O2A N1A C21 108.8(8) . . ?
O2B N1B O1B 124.9(10) . . ?
O2B N1B C21 126.7(8) . . ?
O1B N1B C21 108.1(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
O3 S1 N2 C6 66.35(16) . . . . ?
O5 S1 N2 C6 -163.42(13) . . . . ?
C18 S1 N2 C6 -47.95(16) . . . . ?
C6 C1 C2 C3 0.2(2) . . . . ?
C7 C1 C2 C3 173.82(16) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 N2 178.56(16) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C7 C1 C6 C5 -173.12(15) . . . . ?
C2 C1 C6 N2 -179.07(14) . . . . ?
C7 C1 C6 N2 7.2(2) . . . . ?
S1 N2 C6 C5 -57.1(2) . . . . ?
S1 N2 C6 C1 122.60(15) . . . . ?
C6 C1 C7 C8 -138.97(18) . . . . ?
C2 C1 C7 C8 47.5(3) . . . . ?
C1 C7 C8 C12 7.1(3) . . . . ?
C1 C7 C8 C9 -173.03(17) . . . . ?
C7 C8 C9 C10 52.2(3) . . . . ?
C12 C8 C9 C10 -127.9(2) . . . . ?
C7 C8 C9 C11 -126.36(18) . . . . ?
C12 C8 C9 C11 53.5(2) . . . . ?
C24 O6 C11 O4 4.1(4) . . . . ?
C24 O6 C11 C9 -176.6(2) . . . . ?
C10 C9 C11 O4 15.5(3) . . . . ?
C8 C9 C11 O4 -165.84(19) . . . . ?
C10 C9 C11 O6 -163.7(2) . . . . ?
C8 C9 C11 O6 14.9(2) . . . . ?
C7 C8 C12 C13 35.8(3) . . . . ?
C9 C8 C12 C13 -144.11(17) . . . . ?
C7 C8 C12 C17 -147.6(2) . . . . ?
C9 C8 C12 C17 32.5(2) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C8 C12 C13 C14 176.84(18) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C12 1.1(4) . . . . ?
C13 C12 C17 C16 -0.9(3) . . . . ?
C8 C12 C17 C16 -177.6(2) . . . . ?
O3 S1 C18 C23 157.68(17) . . . . ?
O5 S1 C18 C23 27.41(19) . . . . ?
N2 S1 C18 C23 -86.07(18) . . . . ?
O3 S1 C18 C19 -21.4(2) . . . . ?
O5 S1 C18 C19 -151.65(18) . . . . ?
N2 S1 C18 C19 94.87(19) . . . . ?
C23 C18 C19 C20 1.6(4) . . . . ?
S1 C18 C19 C20 -179.34(18) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C19 C20 C21 N1A -177.2(3) . . . . ?
C19 C20 C21 N1B 173.0(5) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
N1A C21 C22 C23 177.5(4) . . . . ?
N1B C21 C22 C23 -173.5(4) . . . . ?
C19 C18 C23 C22 -0.6(4) . . . . ?
S1 C18 C23 C22 -179.63(19) . . . . ?
C21 C22 C23 C18 -0.9(4) . . . . ?
C11 O6 C24 C25 124.2(5) . . . . ?
C20 C21 N1A O1A -7.1(8) . . . . ?
C22 C21 N1A O1A 176.2(6) . . . . ?
C20 C21 N1A O2A 174.3(5) . . . . ?
C22 C21 N1A O2A -2.4(7) . . . . ?
C20 C21 N1B O2B -165.8(9) . . . . ?
C22 C21 N1B O2B 8.4(10) . . . . ?
C20 C21 N1B O1B 8.4(11) . . . . ?
C22 C21 N1B O1B -177.4(8) . . . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_HW1145A_0m
_database_code_depnum_ccdc_archive 'CCDC 2269753'
loop_
_audit_author_name
_audit_author_address
'Weijun Yao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H25 N O4 S'
_chemical_formula_weight         447.53

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                   10.622(5)
_cell_length_b                   11.052(6)
_cell_length_c                   12.153(6)
_cell_angle_alpha                63.485(6)
_cell_angle_beta                 68.532(6)
_cell_angle_gamma                70.726(6)
_cell_volume                     1164.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2978
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7258
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5202
_reflns_number_gt                4076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²] 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         5202
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.77450(4) 0.50663(5) 0.55835(4) 0.04368(16) Uani 1 1 d . . . . .
O1 O 0.81262(15) 0.91241(13) 0.68045(13) 0.0594(4) Uani 1 1 d . . . . .
O2 O 0.7354(2) 1.01940(16) 0.50682(16) 0.0780(5) Uani 1 1 d . . . . .
O3 O 0.83724(14) 0.36707(14) 0.56830(14) 0.0589(4) Uani 1 1 d . . . . .
O4 O 0.79698(15) 0.61787(16) 0.43782(12) 0.0595(4) Uani 1 1 d . . . . .
N1 N 0.82724(14) 0.53975(14) 0.65094(13) 0.0394(3) Uani 1 1 d . . . . .
C1 C 0.1602(2) 0.5269(3) 0.7801(3) 0.0814(8) Uani 1 1 d . . . . .
H1A H 0.110883 0.613964 0.733154 0.122 Uiso 1 1 calc R U . . .
H1B H 0.136287 0.516808 0.867508 0.122 Uiso 1 1 calc R U . . .
H1C H 0.136067 0.453454 0.775069 0.122 Uiso 1 1 calc R U . . .
C2 C 0.31301(19) 0.5214(2) 0.7243(2) 0.0537(5) Uani 1 1 d . . . . .
C3 C 0.4079(2) 0.4054(2) 0.7726(2) 0.0589(5) Uani 1 1 d . . . . .
H3 H 0.376365 0.329042 0.840226 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5477(2) 0.4002(2) 0.72312(18) 0.0511(4) Uani 1 1 d . . . . .
H4 H 0.609793 0.321465 0.757530 0.061 Uiso 1 1 calc R U . . .
C5 C 0.59550(17) 0.51294(18) 0.62170(16) 0.0401(4) Uani 1 1 d . . . . .
C6 C 0.5027(2) 0.6295(2) 0.57098(19) 0.0529(5) Uani 1 1 d . . . . .
H6 H 0.534037 0.705345 0.502428 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3630(2) 0.6321(2) 0.6232(2) 0.0603(5) Uani 1 1 d . . . . .
H7 H 0.300778 0.710931 0.589180 0.072 Uiso 1 1 calc R U . . .
C8 C 0.82091(16) 0.44680(17) 0.78023(16) 0.0381(4) Uani 1 1 d . . . . .
C9 C 0.90885(19) 0.31866(19) 0.80437(19) 0.0491(4) Uani 1 1 d . . . . .
H9 H 0.970753 0.294178 0.736841 0.059 Uiso 1 1 calc R U . . .
C10 C 0.9053(2) 0.2276(2) 0.9271(2) 0.0573(5) Uani 1 1 d . . . . .
H10 H 0.962581 0.140693 0.942472 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8169(2) 0.2649(2) 1.0277(2) 0.0556(5) Uani 1 1 d . . . . .
H11 H 0.815162 0.203568 1.110950 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7312(2) 0.3933(2) 1.00475(17) 0.0488(4) Uani 1 1 d . . . . .
H12 H 0.672341 0.417484 1.073344 0.059 Uiso 1 1 calc R U . . .
C13 C 0.73042(16) 0.48871(17) 0.88012(15) 0.0379(4) Uani 1 1 d . . . . .
C14 C 0.63170(16) 0.62043(17) 0.86815(15) 0.0383(4) Uani 1 1 d . . . . .
H14 H 0.563673 0.618479 0.943206 0.046 Uiso 1 1 calc R U . . .
C15 C 0.61862(16) 0.74299(17) 0.77214(15) 0.0371(4) Uani 1 1 d . . . . .
C16 C 0.71189(16) 0.78368(17) 0.63824(15) 0.0373(4) Uani 1 1 d . . . . .
H16 H 0.659920 0.796686 0.580421 0.045 Uiso 1 1 calc R U . . .
C17 C 0.84533(16) 0.67912(17) 0.61723(16) 0.0409(4) Uani 1 1 d . . . . .
H17A H 0.895151 0.713291 0.528221 0.049 Uiso 1 1 calc R U . . .
H17B H 0.902240 0.673267 0.666922 0.049 Uiso 1 1 calc R U . . .
C18 C 0.75185(18) 0.91956(18) 0.59941(17) 0.0452(4) Uani 1 1 d . . . . .
C19 C 0.8553(3) 1.0357(2) 0.6579(3) 0.0745(7) Uani 1 1 d . . . . .
H19A H 0.775462 1.103876 0.678345 0.089 Uiso 1 1 calc R U . . .
H19B H 0.903876 1.075714 0.569193 0.089 Uiso 1 1 calc R U . . .
C20 C 0.9474(3) 0.9926(3) 0.7408(3) 0.1038(10) Uani 1 1 d . . . . .
H20A H 1.026956 0.926708 0.718324 0.156 Uiso 1 1 calc R U . . .
H20B H 0.898780 0.951389 0.828077 0.156 Uiso 1 1 calc R U . . .
H20C H 0.976304 1.071763 0.730007 0.156 Uiso 1 1 calc R U . . .
C21 C 0.50382(17) 0.85774(18) 0.79581(17) 0.0425(4) Uani 1 1 d . . . . .
C22 C 0.4758(2) 0.8863(2) 0.9037(2) 0.0591(5) Uani 1 1 d . . . . .
H22 H 0.527328 0.831503 0.962958 0.071 Uiso 1 1 calc R U . . .
C23 C 0.3714(3) 0.9958(3) 0.9244(3) 0.0769(7) Uani 1 1 d . . . . .
H23 H 0.354032 1.014272 0.996686 0.092 Uiso 1 1 calc R U . . .
C24 C 0.2939(2) 1.0767(2) 0.8373(3) 0.0743(7) Uani 1 1 d . . . . .
H24 H 0.224532 1.150321 0.850562 0.089 Uiso 1 1 calc R U . . .
C25 C 0.3196(2) 1.0484(2) 0.7312(2) 0.0651(6) Uani 1 1 d . . . . .
H25 H 0.266627 1.102451 0.673023 0.078 Uiso 1 1 calc R U . . .
C26 C 0.42282(19) 0.9409(2) 0.71020(19) 0.0533(5) Uani 1 1 d . . . . .
H26 H 0.439030 0.923205 0.637697 0.064 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 O4 1.4296(15) . ?
S1 O3 1.4324(15) . ?
S1 N1 1.6367(15) . ?
S1 C5 1.7611(19) . ?
O1 C18 1.325(2) . ?
O1 C19 1.456(2) . ?
O2 C18 1.193(2) . ?
N1 C8 1.434(2) . ?
N1 C17 1.467(2) . ?
C1 C2 1.504(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.378(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.386(2) . ?
C8 C13 1.402(2) . ?
C9 C10 1.372(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.468(2) . ?
C14 C15 1.341(2) . ?
C14 H14 0.9300 . ?
C15 C21 1.492(2) . ?
C15 C16 1.514(2) . ?
C16 C18 1.516(2) . ?
C16 C17 1.525(2) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.479(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.389(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.392(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
O4 S1 O3 120.43(9) . . ?
O4 S1 N1 105.66(9) . . ?
O3 S1 N1 107.78(8) . . ?
O4 S1 C5 108.50(9) . . ?
O3 S1 C5 106.61(9) . . ?
N1 S1 C5 107.24(8) . . ?
C18 O1 C19 117.83(16) . . ?
C8 N1 C17 116.84(13) . . ?
C8 N1 S1 120.51(11) . . ?
C17 N1 S1 120.56(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.79(19) . . ?
C7 C2 C1 121.0(2) . . ?
C3 C2 C1 121.2(2) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.59(17) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.90(17) . . ?
C6 C5 S1 120.44(15) . . ?
C4 C5 S1 119.66(13) . . ?
C7 C6 C5 119.23(19) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C2 C7 C6 121.92(18) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 C13 120.99(16) . . ?
C9 C8 N1 119.21(15) . . ?
C13 C8 N1 119.74(15) . . ?
C10 C9 C8 120.52(18) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.04(18) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.86(18) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.74(18) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C12 116.79(15) . . ?
C8 C13 C14 126.61(15) . . ?
C12 C13 C14 116.56(15) . . ?
C15 C14 C13 133.71(15) . . ?
C15 C14 H14 113.1 . . ?
C13 C14 H14 113.1 . . ?
C14 C15 C21 118.92(15) . . ?
C14 C15 C16 127.42(15) . . ?
C21 C15 C16 113.62(14) . . ?
C15 C16 C18 110.61(13) . . ?
C15 C16 C17 115.22(14) . . ?
C18 C16 C17 107.22(14) . . ?
C15 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
N1 C17 C16 115.13(14) . . ?
N1 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
O2 C18 O1 123.53(18) . . ?
O2 C18 C16 125.50(17) . . ?
O1 C18 C16 110.94(14) . . ?
O1 C19 C20 107.0(2) . . ?
O1 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O1 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.87(17) . . ?
C22 C21 C15 120.60(16) . . ?
C26 C21 C15 121.51(16) . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?

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
O4 S1 N1 C8 -179.24(12) . . . . ?
O3 S1 N1 C8 -49.28(14) . . . . ?
C5 S1 N1 C8 65.16(14) . . . . ?
O4 S1 N1 C17 17.74(14) . . . . ?
O3 S1 N1 C17 147.70(12) . . . . ?
C5 S1 N1 C17 -97.85(13) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C3 C4 -179.25(19) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C3 C4 C5 S1 179.89(15) . . . . ?
O4 S1 C5 C6 -14.39(16) . . . . ?
O3 S1 C5 C6 -145.46(14) . . . . ?
N1 S1 C5 C6 99.31(15) . . . . ?
O4 S1 C5 C4 165.67(14) . . . . ?
O3 S1 C5 C4 34.59(16) . . . . ?
N1 S1 C5 C4 -80.63(16) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
S1 C5 C6 C7 -179.42(14) . . . . ?
C3 C2 C7 C6 -0.3(3) . . . . ?
C1 C2 C7 C6 179.73(19) . . . . ?
C5 C6 C7 C2 -0.3(3) . . . . ?
C17 N1 C8 C9 -126.77(17) . . . . ?
S1 N1 C8 C9 69.60(19) . . . . ?
C17 N1 C8 C13 50.6(2) . . . . ?
S1 N1 C8 C13 -113.07(15) . . . . ?
C13 C8 C9 C10 2.6(3) . . . . ?
N1 C8 C9 C10 179.89(16) . . . . ?
C8 C9 C10 C11 -2.1(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C9 C8 C13 C12 -1.6(2) . . . . ?
N1 C8 C13 C12 -178.89(15) . . . . ?
C9 C8 C13 C14 -179.55(16) . . . . ?
N1 C8 C13 C14 3.2(2) . . . . ?
C11 C12 C13 C8 0.2(3) . . . . ?
C11 C12 C13 C14 178.32(16) . . . . ?
C8 C13 C14 C15 -17.6(3) . . . . ?
C12 C13 C14 C15 164.48(18) . . . . ?
C13 C14 C15 C21 -178.85(16) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C14 C15 C16 C18 -130.74(17) . . . . ?
C21 C15 C16 C18 46.95(18) . . . . ?
C14 C15 C16 C17 -9.0(2) . . . . ?
C21 C15 C16 C17 168.73(13) . . . . ?
C8 N1 C17 C16 -88.18(17) . . . . ?
S1 N1 C17 C16 75.43(17) . . . . ?
C15 C16 C17 N1 55.90(19) . . . . ?
C18 C16 C17 N1 179.50(14) . . . . ?
C19 O1 C18 O2 3.0(3) . . . . ?
C19 O1 C18 C16 -178.94(16) . . . . ?
C15 C16 C18 O2 -125.0(2) . . . . ?
C17 C16 C18 O2 108.7(2) . . . . ?
C15 C16 C18 O1 57.07(19) . . . . ?
C17 C16 C18 O1 -69.31(18) . . . . ?
C18 O1 C19 C20 -167.0(2) . . . . ?
C14 C15 C21 C22 45.8(2) . . . . ?
C16 C15 C21 C22 -132.13(18) . . . . ?
C14 C15 C21 C26 -135.21(19) . . . . ?
C16 C15 C21 C26 46.9(2) . . . . ?
C26 C21 C22 C23 -1.0(3) . . . . ?
C15 C21 C22 C23 178.1(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C22 C21 C26 C25 0.7(3) . . . . ?
C15 C21 C26 C25 -178.38(18) . . . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_ywj-5
_database_code_depnum_ccdc_archive 'CCDC 2377466'
loop_
_audit_author_name
_audit_author_address
'Weijun Yao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        0
_chemical_formula_moiety         'C26 H25 N O5 S'
_chemical_formula_sum            'C26 H25 N O5 S'
_chemical_formula_weight         463.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H O'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5226(3)
_cell_length_b                   8.5185(3)
_cell_length_c                   25.6829(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.414(3)
_cell_angle_gamma                90
_cell_volume                     2301.43(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.4680
_cell_measurement_theta_min      3.3990
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_preparation       0
_exptl_crystal_recrystallization_method 0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21772
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.620
_diffrn_reflns_theta_min         3.443
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  33.00   0.50    0.05    --  -39.95  37.00 -90.00  148
  2  ω   -125.00 -39.00   0.50    0.05    --  -39.95 178.00 -90.00  172
  3  ω   -115.00 -66.00   0.50    0.05    --  -39.95 -57.00 -30.00   98
  4  ω    -39.00  41.00   0.50    0.05    --  -39.95  37.00-150.00  160
  5  ω    -11.00  38.00   0.50    0.05    --  -39.95  19.00 120.00   98
  6  ω     90.00 116.00   0.50    0.05    --   39.95-178.00  30.00   52
  7  ω    -14.00  67.00   0.50    0.05    --   39.95 -57.00  60.00  162
  8  ω    -51.00 -16.00   0.50    0.20    --  -94.50  45.00 -30.00   70
  9  ω    -49.00 -15.00   0.50    0.20    --  -94.50  45.00-180.00   68
 10  ω    -50.00 -25.00   0.50    0.20    --  -94.50  45.00  90.00   50
 11  ω   -126.00 -92.00   0.50    0.20    --  -94.50 -45.00 -30.00   68
 12  ω   -169.00 -70.00   0.50    0.20    --  -94.50 -61.00  90.00  198
 13  ω    -81.00 -21.00   0.50    0.20    --  -94.50  77.00-150.00  120
 14  ω    -42.00 -16.00   0.50    0.20    --  -94.50  45.00  60.00   52
 15  ω    -41.00 -15.00   0.50    0.20    --  -94.50  45.00-150.00   52
 16  ω    -71.00 -18.00   0.50    0.20    --  -94.50 125.00 -30.00  106
 17  ω     38.00  73.00   0.50    0.20    --  108.87 -77.00-120.00   70
 18  ω     85.00 169.00   0.50    0.20    --  108.87  77.00-150.00  168
 19  ω     32.00 104.00   0.50    0.20    --  108.87 -94.00  60.00  144
 20  ω     80.00 106.00   0.50    0.20    --  108.87 -77.00 -30.00   52
 21  ω     34.00  60.00   0.50    0.20    --  108.87 -77.00 -30.00   52
 22  ω    148.00 174.00   0.50    0.20    --  108.87  45.00 -30.00   52
 23  ω     87.00 178.00   0.50    0.20    --  108.87  45.00 150.00  182
 24  ω     80.00 140.00   0.50    0.20    --  108.87  45.00 -30.00  120
 25  ω     69.00  94.00   0.50    0.20    --  108.87 -94.00 120.00   50
 26  ω     57.00 110.00   0.50    0.20    --  108.87-125.00 -90.00  106
 27  ω     29.00  54.00   0.50    0.20    --  108.87 -94.00 120.00   50
 28  ω     84.00 111.00   0.50    0.20    --  108.87-125.00-120.00   54
 29  ω     66.00  96.00   0.50    0.20    --  108.87 -94.00 -60.00   60
 30  ω     42.00  69.00   0.50    0.20    --  108.87 -61.00   0.00   54
 31  ω     44.00  77.00   0.50    0.20    --  108.87 -94.00-180.00   66
 32  ω     34.00  71.00   0.50    0.20    --  108.87 -61.00-120.00   74
 33  ω    119.00 168.00   0.50    0.20    --  108.87  15.00 -60.00   98
 34  ω     40.00  66.00   0.50    0.20    --  108.87  15.00 -60.00   52
 35  ω    113.00 178.00   0.50    0.20    --  108.87  30.00 -90.00  130
 36  ω     44.00 111.00   0.50    0.20    --  108.87-125.00-180.00  134
 37  ω     48.00 110.00   0.50    0.20    --  108.87-125.00 -30.00  124
 38  ω     68.00 111.00   0.50    0.20    --  108.87-125.00 120.00   86
 39  ω    101.00 139.00   0.50    0.20    --  108.87 125.00 -30.00   76
 40  ω     53.00 125.00   0.50    0.20    --  108.87-143.00  51.07  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0511437000
_diffrn_orient_matrix_UB_12      -0.1696087000
_diffrn_orient_matrix_UB_13      0.0015505000
_diffrn_orient_matrix_UB_21      -0.1264573000
_diffrn_orient_matrix_UB_22      -0.0594696000
_diffrn_orient_matrix_UB_23      -0.0242260000
_diffrn_orient_matrix_UB_31      0.0533059000
_diffrn_orient_matrix_UB_32      0.0214645000
_diffrn_orient_matrix_UB_33      -0.0548129000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3935
_reflns_number_total             4571
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+1.3215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(H19C)=Sof(H19D)=Sof(O4A)=1-FVAR(1)
 Sof(O4)=Sof(H19A)=Sof(H19B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C16(H16), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C19(H19C,H19D)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C10(H10), C11(H11), C21(H21), C7(H7), C25(H25),
 C4(H4), C22(H22), C24(H24), C23(H23), C3(H3)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_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 0.36666(6) 0.82900(7) 0.31727(2) 0.0489(2) Uani 1 1 d . . . . .
O3 O 0.62195(17) 0.5219(2) 0.45325(7) 0.0556(5) Uani 1 1 d . . . . .
O2 O 0.2828(2) 0.8423(2) 0.35982(7) 0.0644(5) Uani 1 1 d . . . . .
O1 O 0.4466(2) 0.9593(2) 0.30478(8) 0.0649(5) Uani 1 1 d . . . . .
N1 N 0.46101(19) 0.6802(2) 0.32768(8) 0.0470(5) Uani 1 1 d . . . . .
O4 O 0.875(3) 0.500(7) 0.3961(16) 0.054(10) Uani 0.09(3) 1 d . U P A 1
O5 O 0.8556(2) 0.7236(4) 0.32338(11) 0.0948(8) Uani 1 1 d . . . . .
C8 C 0.4084(2) 0.5326(3) 0.34435(9) 0.0444(5) Uani 1 1 d . . . . .
C13 C 0.4295(2) 0.4864(3) 0.39581(9) 0.0446(5) Uani 1 1 d . . . . .
C16 C 0.6742(2) 0.6095(3) 0.36369(9) 0.0460(5) Uani 1 1 d . . . . .
H16 H 0.661315 0.496200 0.359663 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6282(2) 0.6541(3) 0.41763(8) 0.0429(5) Uani 1 1 d . . . . .
C5 C 0.2736(2) 0.7792(3) 0.26174(9) 0.0480(5) Uani 1 1 d . . . . .
C14 C 0.5052(2) 0.5882(3) 0.43222(9) 0.0466(5) Uani 1 1 d . . . . .
H14 H 0.455976 0.651384 0.456438 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5984(2) 0.6901(3) 0.31938(9) 0.0490(6) Uani 1 1 d . . . . .
H17A H 0.623417 0.799533 0.317390 0.059 Uiso 1 1 calc R U . . .
H17B H 0.617973 0.640522 0.286541 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6730(2) 0.8033(3) 0.44279(9) 0.0471(5) Uani 1 1 d . . . . .
C6 C 0.3328(2) 0.7355(3) 0.21675(10) 0.0548(6) Uani 1 1 d . . . . .
H6 H 0.420858 0.739110 0.214851 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3434(2) 0.4354(3) 0.30960(10) 0.0501(6) Uani 1 1 d . . . . .
H9 H 0.330862 0.465846 0.275083 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3821(2) 0.3432(3) 0.41219(10) 0.0526(6) Uani 1 1 d . . . . .
H12 H 0.394776 0.312089 0.446642 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2971(2) 0.2921(3) 0.32670(11) 0.0559(6) Uani 1 1 d . . . . .
H10 H 0.252869 0.226911 0.303551 0.067 Uiso 1 1 calc R U . . .
C18 C 0.8141(2) 0.6411(4) 0.35621(11) 0.0597(7) Uani 1 1 d . . . . .
C11 C 0.3162(3) 0.2461(3) 0.37772(11) 0.0576(6) Uani 1 1 d . . . . .
H11 H 0.284869 0.150148 0.388980 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6078(3) 0.9430(4) 0.43533(11) 0.0596(7) Uani 1 1 d . . . . .
H21 H 0.536484 0.945888 0.413244 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2596(3) 0.6864(4) 0.17461(11) 0.0629(7) Uani 1 1 d . . . . .
H7 H 0.299283 0.657394 0.144104 0.075 Uiso 1 1 calc R U . . .
C25 C 0.7797(3) 0.8013(4) 0.47607(11) 0.0614(7) Uani 1 1 d . . . . .
H25 H 0.825096 0.708697 0.481110 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1441(3) 0.7764(5) 0.26447(12) 0.0727(9) Uani 1 1 d . . . . .
H4 H 0.104451 0.807359 0.294763 0.087 Uiso 1 1 calc R U . . .
C22 C 0.6483(4) 1.0786(4) 0.46064(13) 0.0761(9) Uani 1 1 d . . . . .
H22 H 0.605052 1.172438 0.454869 0.091 Uiso 1 1 calc R U . . .
C24 C 0.8181(3) 0.9364(5) 0.50155(12) 0.0786(10) Uani 1 1 d . . . . .
H24 H 0.888988 0.934198 0.523871 0.094 Uiso 1 1 calc R U . . .
C2 C 0.1292(3) 0.6792(4) 0.17664(12) 0.0731(9) Uani 1 1 d . . . . .
C23 C 0.7519(4) 1.0749(5) 0.49417(13) 0.0829(11) Uani 1 1 d . . . . .
H23 H 0.777480 1.165257 0.511827 0.099 Uiso 1 1 calc R U . . .
C3 C 0.0722(3) 0.7265(6) 0.22133(14) 0.0903(12) Uani 1 1 d . . . . .
H3 H -0.016011 0.725319 0.222899 0.108 Uiso 1 1 calc R U . . .
C19 C 1.0223(4) 0.5898(6) 0.38783(18) 0.1035(13) Uani 1 1 d . U . . .
H19A H 1.066048 0.546710 0.358251 0.124 Uiso 0.09(3) 1 calc R U P A 1
H19B H 1.014158 0.702626 0.383746 0.124 Uiso 0.09(3) 1 calc R U P A 1
H19C H 1.055819 0.525627 0.360155 0.124 Uiso 0.91(3) 1 calc R U P A 2
H19D H 1.039761 0.698836 0.379715 0.124 Uiso 0.91(3) 1 calc R U P A 2
C1 C 0.0509(4) 0.6168(7) 0.13077(16) 0.1082(15) Uani 1 1 d . U . . .
H1A H 0.067635 0.678209 0.100358 0.162 Uiso 1 1 calc R U . . .
H1B H -0.037830 0.623410 0.138400 0.162 Uiso 1 1 calc R U . . .
H1C H 0.073191 0.509278 0.124521 0.162 Uiso 1 1 calc R U . . .
C20 C 1.0834(5) 0.5505(7) 0.4348(2) 0.1185(16) Uani 1 1 d . U . . .
H20A H 1.172616 0.572110 0.432619 0.178 Uiso 1 1 calc R U . . .
H20B H 1.071154 0.440834 0.441737 0.178 Uiso 1 1 calc R U . . .
H20C H 1.048388 0.611379 0.462462 0.178 Uiso 1 1 calc R U . . .
O4A O 0.8856(3) 0.5667(13) 0.39012(12) 0.0756(16) Uani 0.91(3) 1 d . . P A 2


_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 1.426(2) . ?
S1 O1 1.434(2) . ?
S1 N1 1.628(2) . ?
S1 C5 1.762(3) . ?
O3 C15 1.453(3) . ?
O3 C14 1.445(3) . ?
N1 C8 1.443(3) . ?
N1 C17 1.469(3) . ?
O4 C18 1.69(5) . ?
O4 C19 1.75(5) . ?
O5 C18 1.189(4) . ?
C8 C13 1.392(3) . ?
C8 C9 1.385(3) . ?
C13 C14 1.491(3) . ?
C13 C12 1.387(3) . ?
C16 H16 0.9800 . ?
C16 C15 1.526(3) . ?
C16 C17 1.535(3) . ?
C16 C18 1.513(3) . ?
C15 C14 1.468(3) . ?
C15 C26 1.497(3) . ?
C5 C6 1.377(4) . ?
C5 C4 1.366(4) . ?
C14 H14 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C26 C21 1.385(4) . ?
C26 C25 1.394(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(4) . ?
C18 O4A 1.302(6) . ?
C11 H11 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.376(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.379(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.392(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.380(6) . ?
C2 C3 1.369(5) . ?
C2 C1 1.517(5) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.394(6) . ?
C19 O4A 1.455(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 119.17(13) . . ?
O2 S1 N1 108.79(12) . . ?
O2 S1 C5 107.30(12) . . ?
O1 S1 N1 106.30(12) . . ?
O1 S1 C5 108.84(12) . . ?
N1 S1 C5 105.67(11) . . ?
C14 O3 C15 60.88(14) . . ?
C8 N1 S1 119.37(16) . . ?
C8 N1 C17 118.61(19) . . ?
C17 N1 S1 122.00(16) . . ?
C18 O4 C19 87(3) . . ?
C13 C8 N1 118.3(2) . . ?
C9 C8 N1 121.1(2) . . ?
C9 C8 C13 120.5(2) . . ?
C8 C13 C14 120.1(2) . . ?
C12 C13 C8 119.1(2) . . ?
C12 C13 C14 120.8(2) . . ?
C15 C16 H16 107.1 . . ?
C15 C16 C17 113.03(19) . . ?
C17 C16 H16 107.1 . . ?
C18 C16 H16 107.1 . . ?
C18 C16 C15 113.7(2) . . ?
C18 C16 C17 108.4(2) . . ?
O3 C15 C16 113.5(2) . . ?
O3 C15 C14 59.28(15) . . ?
O3 C15 C26 113.88(19) . . ?
C14 C15 C16 116.0(2) . . ?
C14 C15 C26 119.0(2) . . ?
C26 C15 C16 120.0(2) . . ?
C6 C5 S1 119.34(19) . . ?
C4 C5 S1 119.9(2) . . ?
C4 C5 C6 120.7(2) . . ?
O3 C14 C13 116.3(2) . . ?
O3 C14 C15 59.84(14) . . ?
O3 C14 H14 115.8 . . ?
C13 C14 H14 115.8 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 115.8 . . ?
N1 C17 C16 111.21(18) . . ?
N1 C17 H17A 109.4 . . ?
N1 C17 H17B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C21 C26 C15 121.4(2) . . ?
C21 C26 C25 118.9(3) . . ?
C25 C26 C15 119.7(2) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
O5 C18 O4 135.0(16) . . ?
O5 C18 C16 124.8(3) . . ?
O5 C18 O4A 123.0(4) . . ?
C16 C18 O4 98.7(16) . . ?
O4A C18 C16 112.1(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C26 C21 H21 119.8 . . ?
C26 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C6 C7 H7 119.3 . . ?
C2 C7 C6 121.5(3) . . ?
C2 C7 H7 119.3 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 120.9(3) . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
O4 C19 H19A 111.7 . . ?
O4 C19 H19B 111.7 . . ?
H19A C19 H19B 109.5 . . ?
H19C C19 H19D 108.0 . . ?
C20 C19 O4 100.4(16) . . ?
C20 C19 H19A 111.7 . . ?
C20 C19 H19B 111.7 . . ?
C20 C19 H19C 109.3 . . ?
C20 C19 H19D 109.3 . . ?
C20 C19 O4A 111.6(4) . . ?
O4A C19 H19C 109.3 . . ?
O4A C19 H19D 109.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 O4A C19 117.6(6) . . ?

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 C8 C13 -107.1(2) . . . . ?
S1 N1 C8 C9 75.8(3) . . . . ?
S1 N1 C17 C16 137.37(19) . . . . ?
S1 C5 C6 C7 175.6(2) . . . . ?
S1 C5 C4 C3 -175.7(3) . . . . ?
O3 C15 C14 C13 -104.2(3) . . . . ?
O3 C15 C26 C21 -131.0(2) . . . . ?
O3 C15 C26 C25 46.5(3) . . . . ?
O2 S1 N1 C8 46.8(2) . . . . ?
O2 S1 N1 C17 -134.79(19) . . . . ?
O2 S1 C5 C6 -170.1(2) . . . . ?
O2 S1 C5 C4 6.5(3) . . . . ?
O1 S1 N1 C8 176.27(18) . . . . ?
O1 S1 N1 C17 -5.3(2) . . . . ?
O1 S1 C5 C6 59.7(2) . . . . ?
O1 S1 C5 C4 -123.7(3) . . . . ?
N1 S1 C5 C6 -54.2(2) . . . . ?
N1 S1 C5 C4 122.5(3) . . . . ?
N1 C8 C13 C14 -0.2(3) . . . . ?
N1 C8 C13 C12 -178.6(2) . . . . ?
N1 C8 C9 C10 178.3(2) . . . . ?
O5 C18 O4A C19 1.5(9) . . . . ?
C8 N1 C17 C16 -44.2(3) . . . . ?
C8 C13 C14 O3 -117.5(2) . . . . ?
C8 C13 C14 C15 -48.2(3) . . . . ?
C8 C13 C12 C11 0.9(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C13 C8 C9 C10 1.2(4) . . . . ?
C13 C12 C11 C10 -0.2(4) . . . . ?
C16 C15 C14 O3 103.1(2) . . . . ?
C16 C15 C14 C13 -1.0(3) . . . . ?
C16 C15 C26 C21 89.6(3) . . . . ?
C16 C15 C26 C25 -92.9(3) . . . . ?
C16 C18 O4A C19 -178.7(5) . . . . ?
C15 O3 C14 C13 112.8(2) . . . . ?
C15 C16 C17 N1 -46.2(3) . . . . ?
C15 C16 C18 O4 70.0(11) . . . . ?
C15 C16 C18 O5 -122.0(3) . . . . ?
C15 C16 C18 O4A 58.2(5) . . . . ?
C15 C26 C21 C22 177.5(3) . . . . ?
C15 C26 C25 C24 -176.7(3) . . . . ?
C5 S1 N1 C8 -68.2(2) . . . . ?
C5 S1 N1 C17 110.26(19) . . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
C5 C4 C3 C2 0.6(6) . . . . ?
C14 O3 C15 C16 -107.3(2) . . . . ?
C14 O3 C15 C26 110.7(2) . . . . ?
C14 C13 C12 C11 -177.5(2) . . . . ?
C14 C15 C26 C21 -64.2(3) . . . . ?
C14 C15 C26 C25 113.3(3) . . . . ?
C17 N1 C8 C13 74.4(3) . . . . ?
C17 N1 C8 C9 -102.7(3) . . . . ?
C17 C16 C15 O3 137.9(2) . . . . ?
C17 C16 C15 C14 71.9(3) . . . . ?
C17 C16 C15 C26 -82.6(3) . . . . ?
C17 C16 C18 O4 -163.5(10) . . . . ?
C17 C16 C18 O5 4.6(4) . . . . ?
C17 C16 C18 O4A -175.2(4) . . . . ?
C26 C15 C14 O3 -102.1(2) . . . . ?
C26 C15 C14 C13 153.8(2) . . . . ?
C26 C21 C22 C23 -1.3(5) . . . . ?
C26 C25 C24 C23 -0.4(5) . . . . ?
C6 C5 C4 C3 0.9(5) . . . . ?
C6 C7 C2 C3 1.8(5) . . . . ?
C6 C7 C2 C1 -176.8(4) . . . . ?
C9 C8 C13 C14 176.9(2) . . . . ?
C9 C8 C13 C12 -1.4(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C12 C13 C14 O3 60.9(3) . . . . ?
C12 C13 C14 C15 130.1(3) . . . . ?
C18 O4 C19 C20 151.7(9) . . . . ?
C18 C16 C15 O3 -98.0(3) . . . . ?
C18 C16 C15 C14 -163.9(2) . . . . ?
C18 C16 C15 C26 41.5(3) . . . . ?
C18 C16 C17 N1 -173.2(2) . . . . ?
C21 C26 C25 C24 0.8(4) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C7 C2 C3 C4 -1.9(6) . . . . ?
C25 C26 C21 C22 0.0(4) . . . . ?
C25 C24 C23 C22 -0.9(5) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C19 O4 C18 O5 24(2) . . . . ?
C19 O4 C18 C16 -170.1(8) . . . . ?
C1 C2 C3 C4 176.7(4) . . . . ?
C20 C19 O4A C18 159.6(6) . . . . ?

_olex2_exptl_crystal_mounting_method 0
_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 1.786
_oxdiff_exptl_absorpt_empirical_full_min 0.640
