# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_mo_d8v21005_0m
_database_code_depnum_ccdc_archive 'CCDC 2053911'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H23 N O2 S'
_chemical_formula_weight         413.51

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                   8.9811(3)
_cell_length_b                   18.8774(5)
_cell_length_c                   13.1287(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.4060(10)
_cell_angle_gamma                90
_cell_volume                     2135.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      5.197
_cell_measurement_theta_max      54.160

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            22842
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4162
_reflns_number_gt                3440
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0546P)²+0.6541P] 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     SHELXL
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4162
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_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 0.24834(5) 0.59008(2) 0.42663(3) 0.04921(17) Uani 1 1 d . . . . .
O1 O 0.34557(16) 0.53845(8) 0.39793(11) 0.0652(4) Uani 1 1 d . . . . .
O2 O 0.11396(16) 0.61591(8) 0.34924(10) 0.0656(4) Uani 1 1 d . . . . .
N1 N 0.36101(15) 0.66040(7) 0.46858(11) 0.0424(3) Uani 1 1 d . . . . .
C1 C 0.29486(18) 0.72001(9) 0.50869(13) 0.0426(4) Uani 1 1 d . . . . .
C2 C 0.1628(2) 0.75700(10) 0.45512(16) 0.0559(5) Uani 1 1 d . . . . .
H2 H 0.1065 0.7443 0.3866 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1171(2) 0.81311(11) 0.50623(19) 0.0660(6) Uani 1 1 d . . . . .
H3 H 0.0277 0.8381 0.4721 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2017(3) 0.83291(11) 0.60709(19) 0.0669(6) Uani 1 1 d . . . . .
H4 H 0.1686 0.8709 0.6402 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3353(2) 0.79672(10) 0.65939(16) 0.0553(5) Uani 1 1 d . . . . .
H5 H 0.3932 0.8109 0.7268 0.066 Uiso 1 1 calc R U . . .
C6 C 0.38236(19) 0.73901(9) 0.61048(13) 0.0423(4) Uani 1 1 d . . . . .
C7 C 0.52309(18) 0.69202(9) 0.64926(12) 0.0391(4) Uani 1 1 d . . . . .
C8 C 0.51371(18) 0.64700(9) 0.54593(12) 0.0394(4) Uani 1 1 d . . . . .
H8 H 0.5375 0.5966 0.5599 0.047 Uiso 1 1 calc R U . . .
C9 C 0.64655(18) 0.68961(9) 0.52812(13) 0.0427(4) Uani 1 1 d . . . . .
C10 C 0.67152(19) 0.72656(9) 0.63146(13) 0.0437(4) Uani 1 1 d . . . . .
C11 C 0.7323(3) 0.80000(11) 0.65841(19) 0.0685(6) Uani 1 1 d . . . . .
H11A H 0.7684 0.8255 0.6058 0.082 Uiso 1 1 calc R U . . .
H11B H 0.6827 0.8292 0.7002 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8258(2) 0.73877(12) 0.71175(17) 0.0658(6) Uani 1 1 d . . . . .
H12A H 0.8329 0.7306 0.7859 0.079 Uiso 1 1 calc R U . . .
H12B H 0.9186 0.7269 0.6915 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7113(3) 0.69285(14) 0.45024(17) 0.0627(5) Uani 1 1 d . . . . .
C14 C 0.53986(19) 0.65184(9) 0.75156(13) 0.0421(4) Uani 1 1 d . . . . .
C15 C 0.6551(2) 0.60113(12) 0.78229(16) 0.0644(6) Uani 1 1 d . . . . .
H15 H 0.7210 0.5930 0.7401 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6742(3) 0.56233(13) 0.87433(19) 0.0769(7) Uani 1 1 d . . . . .
H16 H 0.7519 0.5282 0.8931 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5793(3) 0.57392(12) 0.93801(16) 0.0657(6) Uani 1 1 d . . . . .
H17 H 0.5936 0.5487 1.0009 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4635(3) 0.62290(11) 0.90821(15) 0.0615(5) Uani 1 1 d . . . . .
H18 H 0.3978 0.6305 0.9506 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4428(2) 0.66141(10) 0.81548(14) 0.0513(4) Uani 1 1 d . . . . .
H19 H 0.3624 0.6942 0.7959 0.062 Uiso 1 1 calc R U . . .
C20 C 0.19528(19) 0.56013(9) 0.53764(14) 0.0456(4) Uani 1 1 d . . . . .
C21 C 0.2902(2) 0.51363(9) 0.60883(16) 0.0534(5) Uani 1 1 d . . . . .
H21 H 0.3784 0.4949 0.5951 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2526(2) 0.49541(10) 0.70014(16) 0.0576(5) Uani 1 1 d . . . . .
H22 H 0.3164 0.4642 0.7479 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1224(2) 0.52233(10) 0.72245(16) 0.0536(5) Uani 1 1 d . . . . .
C24 C 0.0286(2) 0.56780(11) 0.64941(18) 0.0625(5) Uani 1 1 d . . . . .
H24 H -0.0605 0.5858 0.6627 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0632(2) 0.58719(10) 0.55754(17) 0.0561(5) Uani 1 1 d . . . . .
H25 H -0.0014 0.6180 0.5096 0.067 Uiso 1 1 calc R U . . .
C26 C 0.0835(3) 0.50260(13) 0.82297(18) 0.0763(6) Uani 1 1 d . . . . .
H26A H 0.1146 0.4545 0.8415 0.114 Uiso 1 1 calc R U . . .
H26B H -0.0263 0.5071 0.8123 0.114 Uiso 1 1 calc R U . . .
H26C H 0.1374 0.5336 0.8793 0.114 Uiso 1 1 calc R U . . .
H13A H 0.675(3) 0.6631(12) 0.3882(19) 0.070(6) Uiso 1 1 d . . . . .
H13B H 0.792(3) 0.7236(12) 0.4541(17) 0.069(6) Uiso 1 1 d . . . . .


_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 1.4262(14) . ?
S1 O1 1.4284(14) . ?
S1 N1 1.6657(14) . ?
S1 C20 1.7501(18) . ?
N1 C1 1.440(2) . ?
N1 C8 1.480(2) . ?
C1 C2 1.385(2) . ?
C1 C6 1.392(2) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.510(2) . ?
C7 C14 1.512(2) . ?
C7 C10 1.560(2) . ?
C7 C8 1.583(2) . ?
C8 C9 1.511(2) . ?
C8 H8 0.9800 . ?
C9 C13 1.313(3) . ?
C9 C10 1.485(2) . ?
C10 C11 1.495(3) . ?
C10 C12 1.503(2) . ?
C11 C12 1.483(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.97(2) . ?
C13 H13B 0.92(2) . ?
C14 C19 1.382(2) . ?
C14 C15 1.383(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.383(2) . ?
C20 C21 1.386(3) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(3) . ?
C23 C26 1.504(3) . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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 120.18(9) . . ?
O2 S1 N1 106.01(8) . . ?
O1 S1 N1 105.75(8) . . ?
O2 S1 C20 109.21(9) . . ?
O1 S1 C20 109.25(9) . . ?
N1 S1 C20 105.37(7) . . ?
C1 N1 C8 106.31(12) . . ?
C1 N1 S1 117.96(11) . . ?
C8 N1 S1 116.71(11) . . ?
C2 C1 C6 121.85(17) . . ?
C2 C1 N1 126.23(16) . . ?
C6 C1 N1 111.90(14) . . ?
C3 C2 C1 118.08(19) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.16(18) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 120.54(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.49(19) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 118.86(16) . . ?
C5 C6 C7 129.75(16) . . ?
C1 C6 C7 111.35(14) . . ?
C6 C7 C14 117.26(13) . . ?
C6 C7 C10 111.92(13) . . ?
C14 C7 C10 117.88(13) . . ?
C6 C7 C8 100.93(12) . . ?
C14 C7 C8 117.36(13) . . ?
C10 C7 C8 86.39(11) . . ?
N1 C8 C9 114.97(13) . . ?
N1 C8 C7 108.12(12) . . ?
C9 C8 C7 89.63(12) . . ?
N1 C8 H8 113.9 . . ?
C9 C8 H8 113.9 . . ?
C7 C8 H8 113.9 . . ?
C13 C9 C10 134.73(18) . . ?
C13 C9 C8 133.50(18) . . ?
C10 C9 C8 91.76(13) . . ?
C9 C10 C11 127.04(16) . . ?
C9 C10 C12 125.74(16) . . ?
C11 C10 C12 59.28(14) . . ?
C9 C10 C7 91.47(12) . . ?
C11 C10 C7 128.50(16) . . ?
C12 C10 C7 128.08(15) . . ?
C12 C11 C10 60.62(13) . . ?
C12 C11 H11A 117.7 . . ?
C10 C11 H11A 117.7 . . ?
C12 C11 H11B 117.7 . . ?
C10 C11 H11B 117.7 . . ?
H11A C11 H11B 114.8 . . ?
C11 C12 C10 60.09(13) . . ?
C11 C12 H12A 117.8 . . ?
C10 C12 H12A 117.8 . . ?
C11 C12 H12B 117.8 . . ?
C10 C12 H12B 117.8 . . ?
H12A C12 H12B 114.9 . . ?
C9 C13 H13A 120.8(13) . . ?
C9 C13 H13B 120.1(14) . . ?
H13A C13 H13B 119.1(19) . . ?
C19 C14 C15 117.48(16) . . ?
C19 C14 C7 123.50(15) . . ?
C15 C14 C7 118.99(15) . . ?
C16 C15 C14 121.34(19) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.25(19) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.73(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 120.91(18) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C25 C20 C21 120.25(17) . . ?
C25 C20 S1 119.21(14) . . ?
C21 C20 S1 120.39(14) . . ?
C22 C21 C20 119.31(17) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.56(18) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 117.94(18) . . ?
C22 C23 C26 121.03(19) . . ?
C24 C23 C26 121.03(19) . . ?
C25 C24 C23 121.91(18) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C20 119.02(18) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C1 54.78(14) . . . . ?
O1 S1 N1 C1 -176.58(12) . . . . ?
C20 S1 N1 C1 -60.93(13) . . . . ?
O2 S1 N1 C8 -176.68(11) . . . . ?
O1 S1 N1 C8 -48.05(13) . . . . ?
C20 S1 N1 C8 67.60(13) . . . . ?
C8 N1 C1 C2 170.54(16) . . . . ?
S1 N1 C1 C2 -56.2(2) . . . . ?
C8 N1 C1 C6 -8.00(18) . . . . ?
S1 N1 C1 C6 125.27(13) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
N1 C1 C2 C3 -179.67(17) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C4 C5 C6 C7 178.85(18) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
N1 C1 C6 C5 178.65(15) . . . . ?
C2 C1 C6 C7 -177.94(15) . . . . ?
N1 C1 C6 C7 0.67(19) . . . . ?
C5 C6 C7 C14 59.9(2) . . . . ?
C1 C6 C7 C14 -122.43(16) . . . . ?
C5 C6 C7 C10 -80.9(2) . . . . ?
C1 C6 C7 C10 96.82(16) . . . . ?
C5 C6 C7 C8 -171.37(18) . . . . ?
C1 C6 C7 C8 6.33(17) . . . . ?
C1 N1 C8 C9 -86.53(16) . . . . ?
S1 N1 C8 C9 139.52(12) . . . . ?
C1 N1 C8 C7 11.80(16) . . . . ?
S1 N1 C8 C7 -122.15(12) . . . . ?
C6 C7 C8 N1 -10.96(16) . . . . ?
C14 C7 C8 N1 117.73(15) . . . . ?
C10 C7 C8 N1 -122.60(13) . . . . ?
C6 C7 C8 C9 105.27(13) . . . . ?
C14 C7 C8 C9 -126.03(14) . . . . ?
C10 C7 C8 C9 -6.37(12) . . . . ?
N1 C8 C9 C13 -62.4(3) . . . . ?
C7 C8 C9 C13 -172.3(2) . . . . ?
N1 C8 C9 C10 116.57(14) . . . . ?
C7 C8 C9 C10 6.68(12) . . . . ?
C13 C9 C10 C11 29.1(3) . . . . ?
C8 C9 C10 C11 -149.87(18) . . . . ?
C13 C9 C10 C12 -46.7(3) . . . . ?
C8 C9 C10 C12 134.34(18) . . . . ?
C13 C9 C10 C7 172.2(2) . . . . ?
C8 C9 C10 C7 -6.78(12) . . . . ?
C6 C7 C10 C9 -93.85(14) . . . . ?
C14 C7 C10 C9 125.66(15) . . . . ?
C8 C7 C10 C9 6.48(12) . . . . ?
C6 C7 C10 C11 48.4(2) . . . . ?
C14 C7 C10 C11 -92.1(2) . . . . ?
C8 C7 C10 C11 148.70(19) . . . . ?
C6 C7 C10 C12 126.49(19) . . . . ?
C14 C7 C10 C12 -14.0(3) . . . . ?
C8 C7 C10 C12 -133.18(19) . . . . ?
C9 C10 C11 C12 -113.7(2) . . . . ?
C7 C10 C11 C12 116.4(2) . . . . ?
C9 C10 C12 C11 115.8(2) . . . . ?
C7 C10 C12 C11 -117.0(2) . . . . ?
C6 C7 C14 C19 -6.7(2) . . . . ?
C10 C7 C14 C19 131.73(17) . . . . ?
C8 C7 C14 C19 -127.11(17) . . . . ?
C6 C7 C14 C15 171.34(17) . . . . ?
C10 C7 C14 C15 -50.3(2) . . . . ?
C8 C7 C14 C15 50.9(2) . . . . ?
C19 C14 C15 C16 -1.1(3) . . . . ?
C7 C14 C15 C16 -179.2(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C15 C14 C19 C18 1.8(3) . . . . ?
C7 C14 C19 C18 179.80(17) . . . . ?
C17 C18 C19 C14 -0.8(3) . . . . ?
O2 S1 C20 C25 -24.36(17) . . . . ?
O1 S1 C20 C25 -157.64(14) . . . . ?
N1 S1 C20 C25 89.14(16) . . . . ?
O2 S1 C20 C21 160.14(14) . . . . ?
O1 S1 C20 C21 26.85(17) . . . . ?
N1 S1 C20 C21 -86.36(15) . . . . ?
C25 C20 C21 C22 -0.8(3) . . . . ?
S1 C20 C21 C22 174.64(14) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C21 C22 C23 C26 -179.36(19) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C26 C23 C24 C25 179.2(2) . . . . ?
C23 C24 C25 C20 0.3(3) . . . . ?
C21 C20 C25 C24 0.7(3) . . . . ?
S1 C20 C25 C24 -174.85(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 O1 0.93 2.53 3.441(2) 164.8 3_666
C2 H2 O2 0.93 2.48 2.979(3) 114.0 .
C2 H2 O2 0.93 2.48 2.979(3) 114.0 .
C21 H21 O1 0.93 2.53 3.441(2) 164.8 3_666

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.035

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_d8v21789_0m
_database_code_depnum_ccdc_archive 'CCDC 2115147'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 N O2 S'
_chemical_formula_weight         427.54

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                   11.5309(4)
_cell_length_b                   9.3578(3)
_cell_length_c                   20.9960(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.3810(10)
_cell_angle_gamma                90
_cell_volume                     2251.51(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      4.979
_cell_measurement_theta_max      54.873

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            22194
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4397
_reflns_number_gt                3632
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0503P)²+0.5661P] 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     SHELXL
_refine_ls_extinction_coef       0.051(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4397
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.011
_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 0.27887(3) 0.45759(4) 0.53460(2) 0.04744(16) Uani 1 1 d . . . . .
O1 O 0.37425(11) 0.39608(13) 0.50607(6) 0.0624(3) Uani 1 1 d . . . . .
O2 O 0.18049(10) 0.37138(13) 0.54446(6) 0.0606(3) Uani 1 1 d . . . . .
N1 N 0.33720(11) 0.51007(13) 0.60626(6) 0.0431(3) Uani 1 1 d . . . . .
C1 C 0.30340(14) 0.75612(16) 0.62339(7) 0.0453(4) Uani 1 1 d . . . . .
C2 C 0.25434(17) 0.89065(17) 0.62418(9) 0.0585(4) Uani 1 1 d . . . . .
H2 H 0.1852 0.9053 0.6422 0.070 Uiso 1 1 calc R U . . .
C3 C 0.3110(2) 1.00456(19) 0.59733(9) 0.0691(5) Uani 1 1 d . . . . .
H3 H 0.2760 1.0942 0.5952 0.083 Uiso 1 1 calc R U . . .
C4 C 0.4165(2) 0.9877(2) 0.57407(9) 0.0680(5) Uani 1 1 d . . . . .
H4 H 0.4521 1.0654 0.5567 0.082 Uiso 1 1 calc R U . . .
C5 C 0.46987(17) 0.8558(2) 0.57634(8) 0.0597(5) Uani 1 1 d . . . . .
H5 H 0.5432 0.8439 0.5625 0.072 Uiso 1 1 calc R U . . .
C6 C 0.41147(14) 0.74199(17) 0.59966(7) 0.0472(4) Uani 1 1 d . . . . .
C7 C 0.45028(13) 0.58938(17) 0.61106(8) 0.0499(4) Uani 1 1 d . . . . .
H7 H 0.5083 0.5539 0.5842 0.060 Uiso 1 1 calc R U . . .
C8 C 0.48284(15) 0.57849(18) 0.68267(9) 0.0564(4) Uani 1 1 d . . . . .
C9 C 0.37073(16) 0.59911(18) 0.71044(8) 0.0534(4) Uani 1 1 d . . . . .
C10 C 0.3642(2) 0.6982(2) 0.76619(9) 0.0808(6) Uani 1 1 d . . . . .
H10A H 0.4360 0.7432 0.7847 0.097 Uiso 1 1 calc R U . . .
H10B H 0.2948 0.7568 0.7664 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3519(2) 0.5413(2) 0.77534(9) 0.0785(6) Uani 1 1 d . . . . .
H11A H 0.2751 0.5047 0.7811 0.094 Uiso 1 1 calc R U . . .
H11B H 0.4162 0.4911 0.7993 0.094 Uiso 1 1 calc R U . . .
C12 C 0.27625(13) 0.60654(15) 0.65056(7) 0.0437(4) Uani 1 1 d . . . . .
C13 C 0.15416(14) 0.55936(17) 0.66146(7) 0.0475(4) Uani 1 1 d . . . . .
C14 C 0.06058(15) 0.6527(2) 0.64776(9) 0.0614(5) Uani 1 1 d . . . . .
H14 H 0.0741 0.7416 0.6303 0.074 Uiso 1 1 calc R U . . .
C15 C -0.05113(18) 0.6180(2) 0.65921(12) 0.0787(6) Uani 1 1 d . . . . .
H15 H -0.1116 0.6829 0.6495 0.094 Uiso 1 1 calc R U . . .
C16 C -0.07291(19) 0.4877(3) 0.68486(12) 0.0826(7) Uani 1 1 d . . . . .
H16 H -0.1477 0.4641 0.6939 0.099 Uiso 1 1 calc R U . . .
C17 C 0.01691(18) 0.3927(2) 0.69702(10) 0.0718(6) Uani 1 1 d . . . . .
H17 H 0.0013 0.3038 0.7140 0.086 Uiso 1 1 calc R U . . .
C18 C 0.13049(16) 0.42322(19) 0.68513(8) 0.0556(4) Uani 1 1 d . . . . .
C19 C 0.21752(19) 0.3027(2) 0.69575(10) 0.0739(6) Uani 1 1 d . . . . .
H19A H 0.2910 0.3326 0.6827 0.111 Uiso 1 1 calc R U . . .
H19B H 0.1893 0.2212 0.6709 0.111 Uiso 1 1 calc R U . . .
H19C H 0.2276 0.2777 0.7404 0.111 Uiso 1 1 calc R U . . .
C20 C 0.5886(2) 0.5589(3) 0.71209(15) 0.0840(7) Uani 1 1 d . . . . .
C21 C 0.22782(14) 0.60737(18) 0.48903(7) 0.0482(4) Uani 1 1 d . . . . .
C22 C 0.30381(15) 0.6862(2) 0.45622(8) 0.0548(4) Uani 1 1 d . . . . .
H22 H 0.3804 0.6562 0.4551 0.066 Uiso 1 1 calc R U . . .
C23 C 0.26444(17) 0.8091(2) 0.42540(9) 0.0664(5) Uani 1 1 d . . . . .
H23 H 0.3151 0.8620 0.4032 0.080 Uiso 1 1 calc R U . . .
C24 C 0.15065(18) 0.8562(2) 0.42667(10) 0.0722(5) Uani 1 1 d . . . . .
C25 C 0.07586(16) 0.7741(2) 0.45816(10) 0.0694(5) Uani 1 1 d . . . . .
H25 H -0.0014 0.8028 0.4581 0.083 Uiso 1 1 calc R U . . .
C26 C 0.11292(15) 0.6506(2) 0.48964(9) 0.0573(4) Uani 1 1 d . . . . .
H26 H 0.0616 0.5969 0.5111 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1090(3) 0.9941(3) 0.39432(16) 0.1230(11) Uani 1 1 d . . . . .
H27A H 0.1697 1.0646 0.4007 0.184 Uiso 1 1 calc R U . . .
H27B H 0.0412 1.0277 0.4125 0.184 Uiso 1 1 calc R U . . .
H27C H 0.0897 0.9777 0.3493 0.184 Uiso 1 1 calc R U . . .
H20A H 0.6041(19) 0.556(2) 0.7595(12) 0.090(7) Uiso 1 1 d . . . . .
H20B H 0.653(2) 0.550(3) 0.6857(13) 0.108(9) Uiso 1 1 d . . . . .


_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 1.4257(12) . ?
S1 O1 1.4305(11) . ?
S1 N1 1.6530(13) . ?
S1 C21 1.7611(17) . ?
N1 C7 1.494(2) . ?
N1 C12 1.5230(18) . ?
C1 C2 1.381(2) . ?
C1 C6 1.399(2) . ?
C1 C12 1.556(2) . ?
C2 C3 1.401(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.508(2) . ?
C7 C8 1.512(2) . ?
C7 H7 0.9800 . ?
C8 C20 1.318(3) . ?
C8 C9 1.488(2) . ?
C9 C10 1.502(3) . ?
C9 C11 1.504(2) . ?
C9 C12 1.571(2) . ?
C10 C11 1.490(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.517(2) . ?
C13 C14 1.393(2) . ?
C13 C18 1.405(2) . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.510(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.99(2) . ?
C20 H20B 0.97(3) . ?
C21 C22 1.386(2) . ?
C21 C26 1.387(2) . ?
C22 C23 1.372(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(3) . ?
C24 C27 1.512(3) . ?
C25 C26 1.375(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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 119.62(8) . . ?
O2 S1 N1 106.60(7) . . ?
O1 S1 N1 104.28(7) . . ?
O2 S1 C21 107.82(7) . . ?
O1 S1 C21 108.59(8) . . ?
N1 S1 C21 109.62(7) . . ?
C7 N1 C12 97.06(11) . . ?
C7 N1 S1 118.21(10) . . ?
C12 N1 S1 124.28(10) . . ?
C2 C1 C6 118.22(15) . . ?
C2 C1 C12 135.72(15) . . ?
C6 C1 C12 105.61(12) . . ?
C1 C2 C3 118.60(17) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 121.89(18) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.15(18) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 118.05(18) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C5 C6 C1 122.89(16) . . ?
C5 C6 C7 129.79(16) . . ?
C1 C6 C7 107.07(13) . . ?
N1 C7 C6 102.62(12) . . ?
N1 C7 C8 98.74(13) . . ?
C6 C7 C8 104.96(13) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
C8 C7 H7 116.1 . . ?
C20 C8 C9 129.3(2) . . ?
C20 C8 C7 126.2(2) . . ?
C9 C8 C7 104.49(13) . . ?
C8 C9 C10 120.41(17) . . ?
C8 C9 C11 121.82(16) . . ?
C10 C9 C11 59.43(13) . . ?
C8 C9 C12 104.33(13) . . ?
C10 C9 C12 120.40(15) . . ?
C11 C9 C12 125.72(17) . . ?
C11 C10 C9 60.36(13) . . ?
C11 C10 H10A 117.7 . . ?
C9 C10 H10A 117.7 . . ?
C11 C10 H10B 117.7 . . ?
C9 C10 H10B 117.7 . . ?
H10A C10 H10B 114.9 . . ?
C10 C11 C9 60.21(13) . . ?
C10 C11 H11A 117.8 . . ?
C9 C11 H11A 117.8 . . ?
C10 C11 H11B 117.8 . . ?
C9 C11 H11B 117.8 . . ?
H11A C11 H11B 114.9 . . ?
C13 C12 N1 114.75(12) . . ?
C13 C12 C1 123.02(13) . . ?
N1 C12 C1 100.59(11) . . ?
C13 C12 C9 116.05(13) . . ?
N1 C12 C9 97.84(12) . . ?
C1 C12 C9 100.56(12) . . ?
C14 C13 C18 117.71(16) . . ?
C14 C13 C12 119.80(14) . . ?
C18 C13 C12 122.49(14) . . ?
C15 C14 C13 122.34(18) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 119.73(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.01(19) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 122.83(19) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C13 118.27(17) . . ?
C17 C18 C19 116.37(17) . . ?
C13 C18 C19 125.28(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 121.8(13) . . ?
C8 C20 H20B 117.7(16) . . ?
H20A C20 H20B 120(2) . . ?
C22 C21 C26 120.44(16) . . ?
C22 C21 S1 120.14(13) . . ?
C26 C21 S1 119.30(13) . . ?
C23 C22 C21 119.10(16) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.42(18) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 118.42(19) . . ?
C25 C24 C27 120.5(2) . . ?
C23 C24 C27 121.1(2) . . ?
C26 C25 C24 121.43(18) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 119.14(17) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C7 173.35(11) . . . . ?
O1 S1 N1 C7 45.89(12) . . . . ?
C21 S1 N1 C7 -70.21(12) . . . . ?
O2 S1 N1 C12 -64.34(13) . . . . ?
O1 S1 N1 C12 168.20(12) . . . . ?
C21 S1 N1 C12 52.10(13) . . . . ?
C6 C1 C2 C3 4.2(2) . . . . ?
C12 C1 C2 C3 175.23(17) . . . . ?
C1 C2 C3 C4 -4.0(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 3.0(3) . . . . ?
C4 C5 C6 C1 -2.7(3) . . . . ?
C4 C5 C6 C7 -176.27(17) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C12 C1 C6 C5 -174.43(15) . . . . ?
C2 C1 C6 C7 173.85(15) . . . . ?
C12 C1 C6 C7 0.37(16) . . . . ?
C12 N1 C7 C6 -48.61(14) . . . . ?
S1 N1 C7 C6 86.67(13) . . . . ?
C12 N1 C7 C8 58.98(13) . . . . ?
S1 N1 C7 C8 -165.74(10) . . . . ?
C5 C6 C7 N1 -154.55(16) . . . . ?
C1 C6 C7 N1 31.13(16) . . . . ?
C5 C6 C7 C8 102.68(19) . . . . ?
C1 C6 C7 C8 -71.64(16) . . . . ?
N1 C7 C8 C20 142.0(2) . . . . ?
C6 C7 C8 C20 -112.4(2) . . . . ?
N1 C7 C8 C9 -39.66(15) . . . . ?
C6 C7 C8 C9 65.99(16) . . . . ?
C20 C8 C9 C10 44.5(3) . . . . ?
C7 C8 C9 C10 -133.83(17) . . . . ?
C20 C8 C9 C11 -26.3(3) . . . . ?
C7 C8 C9 C11 155.43(17) . . . . ?
C20 C8 C9 C12 -176.5(2) . . . . ?
C7 C8 C9 C12 5.24(17) . . . . ?
C8 C9 C10 C11 -111.3(2) . . . . ?
C12 C9 C10 C11 116.1(2) . . . . ?
C8 C9 C11 C10 109.0(2) . . . . ?
C12 C9 C11 C10 -107.4(2) . . . . ?
C7 N1 C12 C13 -177.96(12) . . . . ?
S1 N1 C12 C13 50.67(17) . . . . ?
C7 N1 C12 C1 47.88(13) . . . . ?
S1 N1 C12 C1 -83.50(14) . . . . ?
C7 N1 C12 C9 -54.48(13) . . . . ?
S1 N1 C12 C9 174.15(11) . . . . ?
C2 C1 C12 C13 28.4(3) . . . . ?
C6 C1 C12 C13 -159.85(13) . . . . ?
C2 C1 C12 N1 157.41(19) . . . . ?
C6 C1 C12 N1 -30.84(15) . . . . ?
C2 C1 C12 C9 -102.5(2) . . . . ?
C6 C1 C12 C9 69.30(14) . . . . ?
C8 C9 C12 C13 152.71(13) . . . . ?
C10 C9 C12 C13 -68.2(2) . . . . ?
C11 C9 C12 C13 4.1(2) . . . . ?
C8 C9 C12 N1 30.19(15) . . . . ?
C10 C9 C12 N1 169.26(16) . . . . ?
C11 C9 C12 N1 -118.46(18) . . . . ?
C8 C9 C12 C1 -72.19(14) . . . . ?
C10 C9 C12 C1 66.88(19) . . . . ?
C11 C9 C12 C1 139.16(17) . . . . ?
N1 C12 C13 C14 -123.68(16) . . . . ?
C1 C12 C13 C14 -0.9(2) . . . . ?
C9 C12 C13 C14 123.21(17) . . . . ?
N1 C12 C13 C18 56.3(2) . . . . ?
C1 C12 C13 C18 179.03(14) . . . . ?
C9 C12 C13 C18 -56.8(2) . . . . ?
C18 C13 C14 C15 2.9(3) . . . . ?
C12 C13 C14 C15 -177.20(18) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C13 2.0(3) . . . . ?
C16 C17 C18 C19 -174.9(2) . . . . ?
C14 C13 C18 C17 -3.7(3) . . . . ?
C12 C13 C18 C17 176.33(16) . . . . ?
C14 C13 C18 C19 172.90(18) . . . . ?
C12 C13 C18 C19 -7.0(3) . . . . ?
O2 S1 C21 C22 -160.68(13) . . . . ?
O1 S1 C21 C22 -29.70(16) . . . . ?
N1 S1 C21 C22 83.65(14) . . . . ?
O2 S1 C21 C26 23.37(15) . . . . ?
O1 S1 C21 C26 154.35(13) . . . . ?
N1 S1 C21 C26 -92.30(14) . . . . ?
C26 C21 C22 C23 1.2(3) . . . . ?
S1 C21 C22 C23 -174.65(14) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
C22 C23 C24 C27 178.1(2) . . . . ?
C23 C24 C25 C26 2.2(3) . . . . ?
C27 C24 C25 C26 -177.9(2) . . . . ?
C24 C25 C26 C21 -0.7(3) . . . . ?
C22 C21 C26 C25 -1.1(3) . . . . ?
S1 C21 C26 C25 174.87(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O1 0.98 2.49 3.3566(19) 146.8 3_666

_refine_diff_density_max         0.206
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.031

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_d8v21610_0m
_database_code_depnum_ccdc_archive 'CCDC 2098330'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H23 N O2 S'
_chemical_formula_weight         413.51

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                   11.2784(4)
_cell_length_b                   8.8889(3)
_cell_length_c                   21.1110(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.1490(10)
_cell_angle_gamma                90
_cell_volume                     2089.51(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      4.911
_cell_measurement_theta_max      54.889

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            41384
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4073
_reflns_number_gt                3591
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0576P)²+0.8004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4073
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.014
_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 0.72290(3) 0.53797(4) 0.46723(2) 0.03226(15) Uani 1 1 d . . . . .
O1 O 0.82617(10) 0.62086(13) 0.45637(6) 0.0435(3) Uani 1 1 d . . . . .
O2 O 0.63144(11) 0.61137(13) 0.49601(6) 0.0430(3) Uani 1 1 d . . . . .
N1 N 0.65178(11) 0.48388(14) 0.39614(6) 0.0297(3) Uani 1 1 d . . . . .
C1 C 0.37577(17) 0.4107(2) 0.30182(11) 0.0589(5) Uani 1 1 d . . . . .
H1A H 0.3515 0.4205 0.2578 0.071 Uiso 1 1 calc R U . . .
H1B H 0.3188 0.4076 0.3292 0.071 Uiso 1 1 calc R U . . .
C2 C 0.49113(14) 0.40125(17) 0.32546(8) 0.0371(4) Uani 1 1 d . . . . .
C3 C 0.54406(13) 0.38453(17) 0.39532(8) 0.0340(3) Uani 1 1 d . . . . .
H3 H 0.4908 0.4093 0.4263 0.041 Uiso 1 1 calc R U . . .
C4 C 0.59924(14) 0.22856(17) 0.40093(7) 0.0348(4) Uani 1 1 d . . . . .
C5 C 0.56018(19) 0.0970(2) 0.42543(9) 0.0487(5) Uani 1 1 d . . . . .
H5 H 0.4916 0.0955 0.4447 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6259(2) -0.0327(2) 0.42045(10) 0.0611(6) Uani 1 1 d . . . . .
H6 H 0.6037 -0.1219 0.4384 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7239(2) -0.0306(2) 0.38905(10) 0.0597(6) Uani 1 1 d . . . . .
H7 H 0.7665 -0.1191 0.3857 0.072 Uiso 1 1 calc R U . . .
C8 C 0.76067(17) 0.1014(2) 0.36218(9) 0.0469(4) Uani 1 1 d . . . . .
H8 H 0.8246 0.1006 0.3392 0.056 Uiso 1 1 calc R U . . .
C9 C 0.70003(14) 0.23341(17) 0.37041(7) 0.0343(4) Uani 1 1 d . . . . .
C10 C 0.70769(13) 0.39625(16) 0.34628(7) 0.0308(3) Uani 1 1 d . . . . .
C11 C 0.59696(14) 0.40379(17) 0.29106(7) 0.0341(4) Uani 1 1 d . . . . .
C12 C 0.59150(19) 0.4838(2) 0.22771(8) 0.0483(4) Uani 1 1 d . . . . .
H12A H 0.5159 0.5298 0.2092 0.058 Uiso 1 1 calc R U . . .
H12B H 0.6626 0.5375 0.2199 0.058 Uiso 1 1 calc R U . . .
C13 C 0.59723(18) 0.3155(2) 0.23025(8) 0.0478(4) Uani 1 1 d . . . . .
H13A H 0.6718 0.2678 0.2239 0.057 Uiso 1 1 calc R U . . .
H13B H 0.5251 0.2600 0.2132 0.057 Uiso 1 1 calc R U . . .
C14 C 0.82398(14) 0.46368(19) 0.33273(8) 0.0376(4) Uani 1 1 d . . . . .
C15 C 0.93205(16) 0.3868(3) 0.34465(11) 0.0570(5) Uani 1 1 d . . . . .
H15 H 0.9339 0.2892 0.3607 0.068 Uiso 1 1 calc R U . . .
C16 C 1.0371(2) 0.4534(4) 0.33291(15) 0.0807(8) Uani 1 1 d . . . . .
H16 H 1.1090 0.4005 0.3413 0.097 Uiso 1 1 calc R U . . .
C17 C 1.0365(2) 0.5958(4) 0.30915(13) 0.0836(9) Uani 1 1 d . . . . .
H17 H 1.1071 0.6387 0.3001 0.100 Uiso 1 1 calc R U . . .
C18 C 0.9301(2) 0.6766(3) 0.29851(11) 0.0731(7) Uani 1 1 d . . . . .
H18 H 0.9295 0.7749 0.2834 0.088 Uiso 1 1 calc R U . . .
C19 C 0.82439(18) 0.6104(2) 0.31047(9) 0.0501(5) Uani 1 1 d . . . . .
H19 H 0.7532 0.6650 0.3035 0.060 Uiso 1 1 calc R U . . .
C20 C 0.77035(14) 0.37869(18) 0.51416(7) 0.0340(3) Uani 1 1 d . . . . .
C21 C 0.69191(15) 0.3095(2) 0.54940(8) 0.0395(4) Uani 1 1 d . . . . .
H21 H 0.6174 0.3521 0.5516 0.047 Uiso 1 1 calc R U . . .
C22 C 0.72561(17) 0.1768(2) 0.58119(9) 0.0475(4) Uani 1 1 d . . . . .
H22 H 0.6734 0.1304 0.6050 0.057 Uiso 1 1 calc R U . . .
C23 C 0.83643(19) 0.1119(2) 0.57806(10) 0.0551(5) Uani 1 1 d . . . . .
C24 C 0.91494(17) 0.1858(2) 0.54417(10) 0.0561(5) Uani 1 1 d . . . . .
H24 H 0.9905 0.1450 0.5431 0.067 Uiso 1 1 calc R U . . .
C25 C 0.88308(15) 0.3183(2) 0.51224(9) 0.0442(4) Uani 1 1 d . . . . .
H25 H 0.9364 0.3666 0.4897 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8702(3) -0.0370(3) 0.61027(16) 0.0994(10) Uani 1 1 d . . . . .
H26A H 0.9072 -0.0200 0.6539 0.149 Uiso 1 1 calc R U . . .
H26B H 0.9256 -0.0887 0.5877 0.149 Uiso 1 1 calc R U . . .
H26C H 0.7994 -0.0972 0.6097 0.149 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 O1 1.4273(12) . ?
S1 O2 1.4346(12) . ?
S1 N1 1.6566(13) . ?
S1 C20 1.7617(16) . ?
N1 C3 1.4999(18) . ?
N1 C10 1.5242(18) . ?
C1 C2 1.320(2) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C2 C11 1.493(2) . ?
C2 C3 1.508(2) . ?
C3 C4 1.517(2) . ?
C3 H3 0.9800 . ?
C4 C5 1.379(2) . ?
C4 C9 1.394(2) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.541(2) . ?
C10 C14 1.510(2) . ?
C10 C11 1.569(2) . ?
C11 C13 1.505(2) . ?
C11 C12 1.507(2) . ?
C12 C13 1.498(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.385(3) . ?
C14 C19 1.387(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.387(2) . ?
C20 C21 1.387(2) . ?
C21 C22 1.380(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(3) . ?
C23 C26 1.509(3) . ?
C24 C25 1.376(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
O1 S1 O2 119.56(7) . . ?
O1 S1 N1 107.11(7) . . ?
O2 S1 N1 103.80(7) . . ?
O1 S1 C20 108.82(7) . . ?
O2 S1 C20 107.57(7) . . ?
N1 S1 C20 109.65(7) . . ?
C3 N1 C10 96.57(11) . . ?
C3 N1 S1 117.13(10) . . ?
C10 N1 S1 125.46(10) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C1 C2 C11 129.15(18) . . ?
C1 C2 C3 126.10(17) . . ?
C11 C2 C3 104.74(12) . . ?
N1 C3 C2 98.47(12) . . ?
N1 C3 C4 102.46(11) . . ?
C2 C3 C4 105.09(13) . . ?
N1 C3 H3 116.1 . . ?
C2 C3 H3 116.1 . . ?
C4 C3 H3 116.1 . . ?
C5 C4 C9 122.15(16) . . ?
C5 C4 C3 130.78(16) . . ?
C9 C4 C3 106.88(13) . . ?
C4 C5 C6 118.13(19) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 120.41(18) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.37(18) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 118.55(19) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C4 119.20(16) . . ?
C8 C9 C10 134.46(16) . . ?
C4 C9 C10 105.93(13) . . ?
C14 C10 N1 113.28(12) . . ?
C14 C10 C9 122.09(13) . . ?
N1 C10 C9 101.58(11) . . ?
C14 C10 C11 117.06(13) . . ?
N1 C10 C11 97.10(11) . . ?
C9 C10 C11 101.88(12) . . ?
C2 C11 C13 121.15(14) . . ?
C2 C11 C12 121.05(14) . . ?
C13 C11 C12 59.64(12) . . ?
C2 C11 C10 103.97(12) . . ?
C13 C11 C10 120.16(14) . . ?
C12 C11 C10 126.52(14) . . ?
C13 C12 C11 60.11(11) . . ?
C13 C12 H12A 117.8 . . ?
C11 C12 H12A 117.8 . . ?
C13 C12 H12B 117.8 . . ?
C11 C12 H12B 117.8 . . ?
H12A C12 H12B 114.9 . . ?
C12 C13 C11 60.26(11) . . ?
C12 C13 H13A 117.7 . . ?
C11 C13 H13A 117.7 . . ?
C12 C13 H13B 117.7 . . ?
C11 C13 H13B 117.7 . . ?
H13A C13 H13B 114.9 . . ?
C15 C14 C19 118.40(17) . . ?
C15 C14 C10 122.37(16) . . ?
C19 C14 C10 119.16(15) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.6(2) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C25 C20 C21 120.66(15) . . ?
C25 C20 S1 119.52(13) . . ?
C21 C20 S1 119.70(12) . . ?
C22 C21 C20 119.34(16) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.85(17) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 118.71(17) . . ?
C22 C23 C26 120.5(2) . . ?
C24 C23 C26 120.7(2) . . ?
C25 C24 C23 121.27(17) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 119.10(17) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O1 S1 N1 C3 175.70(10) . . . . ?
O2 S1 N1 C3 -56.92(12) . . . . ?
C20 S1 N1 C3 57.78(12) . . . . ?
O1 S1 N1 C10 54.19(13) . . . . ?
O2 S1 N1 C10 -178.43(11) . . . . ?
C20 S1 N1 C10 -63.73(13) . . . . ?
C10 N1 C3 C2 -59.48(12) . . . . ?
S1 N1 C3 C2 164.87(10) . . . . ?
C10 N1 C3 C4 48.12(13) . . . . ?
S1 N1 C3 C4 -87.53(13) . . . . ?
C1 C2 C3 N1 -141.80(18) . . . . ?
C11 C2 C3 N1 38.40(14) . . . . ?
C1 C2 C3 C4 112.8(2) . . . . ?
C11 C2 C3 C4 -67.04(15) . . . . ?
N1 C3 C4 C5 153.30(17) . . . . ?
C2 C3 C4 C5 -104.24(19) . . . . ?
N1 C3 C4 C9 -31.78(15) . . . . ?
C2 C3 C4 C9 70.68(15) . . . . ?
C9 C4 C5 C6 1.5(3) . . . . ?
C3 C4 C5 C6 175.80(17) . . . . ?
C4 C5 C6 C7 -3.1(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C6 C7 C8 C9 3.2(3) . . . . ?
C7 C8 C9 C4 -4.7(2) . . . . ?
C7 C8 C9 C10 -176.23(17) . . . . ?
C5 C4 C9 C8 2.4(2) . . . . ?
C3 C4 C9 C8 -173.04(14) . . . . ?
C5 C4 C9 C10 176.14(15) . . . . ?
C3 C4 C9 C10 0.68(16) . . . . ?
C3 N1 C10 C14 179.97(12) . . . . ?
S1 N1 C10 C14 -49.83(17) . . . . ?
C3 N1 C10 C9 -47.31(13) . . . . ?
S1 N1 C10 C9 82.89(13) . . . . ?
C3 N1 C10 C11 56.42(12) . . . . ?
S1 N1 C10 C11 -173.38(10) . . . . ?
C8 C9 C10 C14 -30.5(3) . . . . ?
C4 C9 C10 C14 157.18(14) . . . . ?
C8 C9 C10 N1 -157.71(17) . . . . ?
C4 C9 C10 N1 29.98(15) . . . . ?
C8 C9 C10 C11 102.4(2) . . . . ?
C4 C9 C10 C11 -69.92(14) . . . . ?
C1 C2 C11 C13 -43.6(3) . . . . ?
C3 C2 C11 C13 136.17(15) . . . . ?
C1 C2 C11 C12 27.4(3) . . . . ?
C3 C2 C11 C12 -152.82(15) . . . . ?
C1 C2 C11 C10 177.32(18) . . . . ?
C3 C2 C11 C10 -2.88(15) . . . . ?
C14 C10 C11 C2 -153.60(13) . . . . ?
N1 C10 C11 C2 -32.89(14) . . . . ?
C9 C10 C11 C2 70.57(14) . . . . ?
C14 C10 C11 C13 66.83(19) . . . . ?
N1 C10 C11 C13 -172.45(14) . . . . ?
C9 C10 C11 C13 -68.99(17) . . . . ?
C14 C10 C11 C12 -5.9(2) . . . . ?
N1 C10 C11 C12 114.84(16) . . . . ?
C9 C10 C11 C12 -141.70(16) . . . . ?
C2 C11 C12 C13 -110.31(18) . . . . ?
C10 C11 C12 C13 106.90(18) . . . . ?
C2 C11 C13 C12 110.14(17) . . . . ?
C10 C11 C13 C12 -117.21(17) . . . . ?
N1 C10 C14 C15 117.97(18) . . . . ?
C9 C10 C14 C15 -3.9(2) . . . . ?
C11 C10 C14 C15 -130.26(18) . . . . ?
N1 C10 C14 C19 -58.82(19) . . . . ?
C9 C10 C14 C19 179.33(15) . . . . ?
C11 C10 C14 C19 52.9(2) . . . . ?
C19 C14 C15 C16 -1.8(3) . . . . ?
C10 C14 C15 C16 -178.59(19) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 2.1(4) . . . . ?
C16 C17 C18 C19 -1.8(4) . . . . ?
C15 C14 C19 C18 2.1(3) . . . . ?
C10 C14 C19 C18 178.97(17) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
O1 S1 C20 C25 -26.19(15) . . . . ?
O2 S1 C20 C25 -157.08(13) . . . . ?
N1 S1 C20 C25 90.66(14) . . . . ?
O1 S1 C20 C21 157.89(13) . . . . ?
O2 S1 C20 C21 27.00(15) . . . . ?
N1 S1 C20 C21 -85.26(14) . . . . ?
C25 C20 C21 C22 -1.9(3) . . . . ?
S1 C20 C21 C22 173.94(13) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 2.3(3) . . . . ?
C21 C22 C23 C26 -177.0(2) . . . . ?
C22 C23 C24 C25 -2.2(3) . . . . ?
C26 C23 C24 C25 177.1(2) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C21 C20 C25 C24 2.0(3) . . . . ?
S1 C20 C25 C24 -173.86(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O2 0.98 2.31 3.2598(19) 162.3 3_666
C3 H3 O2 0.98 2.31 3.2598(19) 162.3 3_666

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.040

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_d8v21940_0m
_database_code_depnum_ccdc_archive 'CCDC 2124437'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H27 N O2 S'
_chemical_formula_weight         489.60

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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0253(3)
_cell_length_b                   15.0177(6)
_cell_length_c                   18.9324(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.7000(10)
_cell_angle_gamma                90
_cell_volume                     2542.95(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9748
_cell_measurement_theta_min      5.120
_cell_measurement_theta_max      54.742

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            25697
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.560
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4968
_reflns_number_gt                3909
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0409P)²+0.7915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0119(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4968
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.024
_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 0.25163(6) 0.65165(3) 0.55690(2) 0.05095(16) Uani 1 1 d . . . . .
O1 O 0.11324(16) 0.66817(9) 0.58309(7) 0.0663(4) Uani 1 1 d . . . . .
O2 O 0.37053(17) 0.60859(10) 0.60117(7) 0.0718(4) Uani 1 1 d . . . . .
N1 N 0.31733(15) 0.75115(9) 0.53741(7) 0.0419(3) Uani 1 1 d . . . . .
C1 C 0.45778(18) 0.75338(11) 0.50888(9) 0.0423(4) Uani 1 1 d . . . . .
C2 C 0.5942(2) 0.72560(13) 0.54357(11) 0.0572(5) Uani 1 1 d . . . . .
H2 H 0.6030 0.7033 0.5898 0.069 Uiso 1 1 calc R U . . .
C3 C 0.7174(2) 0.73204(16) 0.50747(13) 0.0691(6) Uani 1 1 d . . . . .
H3 H 0.8106 0.7135 0.5295 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7033(2) 0.76553(15) 0.43932(12) 0.0661(6) Uani 1 1 d . . . . .
H4 H 0.7867 0.7678 0.4154 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5671(2) 0.79595(13) 0.40574(10) 0.0526(5) Uani 1 1 d . . . . .
H5 H 0.5595 0.8202 0.3602 0.063 Uiso 1 1 calc R U . . .
C6 C 0.44201(17) 0.78985(11) 0.44084(8) 0.0401(4) Uani 1 1 d . . . . .
C7 C 0.28450(17) 0.82247(11) 0.41818(8) 0.0383(4) Uani 1 1 d . . . . .
C8 C 0.21540(17) 0.80896(11) 0.49000(8) 0.0380(4) Uani 1 1 d . . . . .
H8 H 0.1115 0.7883 0.4829 0.046 Uiso 1 1 calc R U . . .
C9 C 0.23163(17) 0.90864(11) 0.50428(9) 0.0413(4) Uani 1 1 d . . . . .
C10 C 0.27271(18) 0.92461(11) 0.43180(9) 0.0415(4) Uani 1 1 d . . . . .
C11 C 0.2079(2) 0.99550(13) 0.38070(11) 0.0576(5) Uani 1 1 d . . . . .
H11A H 0.1818 0.9790 0.3311 0.069 Uiso 1 1 calc R U . . .
H11B H 0.1425 1.0393 0.3980 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3698(2) 0.99830(13) 0.40997(10) 0.0538(5) Uani 1 1 d . . . . .
H12A H 0.4023 1.0438 0.4450 0.065 Uiso 1 1 calc R U . . .
H12B H 0.4417 0.9835 0.3780 0.065 Uiso 1 1 calc R U . . .
C13 C 0.22437(19) 0.96331(12) 0.55895(9) 0.0476(4) Uani 1 1 d . . . . .
H13 H 0.2455 1.0227 0.5505 0.057 Uiso 1 1 calc R U . . .
C14 C 0.18790(18) 0.94380(12) 0.63068(9) 0.0475(4) Uani 1 1 d . . . . .
C15 C 0.2129(2) 1.00876(14) 0.68315(10) 0.0586(5) Uani 1 1 d . . . . .
H15 H 0.2541 1.0630 0.6723 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1781(3) 0.99462(17) 0.75083(11) 0.0710(6) Uani 1 1 d . . . . .
H16 H 0.1946 1.0396 0.7848 0.085 Uiso 1 1 calc R U . . .
C17 C 0.1194(3) 0.91479(17) 0.76859(12) 0.0737(6) Uani 1 1 d . . . . .
H17 H 0.0975 0.9049 0.8146 0.088 Uiso 1 1 calc R U . . .
C18 C 0.0933(2) 0.84950(15) 0.71741(11) 0.0681(6) Uani 1 1 d . . . . .
H18 H 0.0534 0.7951 0.7289 0.082 Uiso 1 1 calc R U . . .
C19 C 0.1257(2) 0.86405(13) 0.64943(11) 0.0581(5) Uani 1 1 d . . . . .
H19 H 0.1056 0.8196 0.6153 0.070 Uiso 1 1 calc R U . . .
C20 C 0.20035(18) 0.78285(11) 0.35088(8) 0.0407(4) Uani 1 1 d . . . . .
C21 C 0.0528(2) 0.80745(13) 0.32966(10) 0.0556(5) Uani 1 1 d . . . . .
H21 H 0.0088 0.8498 0.3560 0.067 Uiso 1 1 calc R U . . .
C22 C -0.0297(2) 0.77045(16) 0.27041(11) 0.0704(6) Uani 1 1 d . . . . .
H22 H -0.1286 0.7877 0.2574 0.084 Uiso 1 1 calc R U . . .
C23 C 0.0338(3) 0.70803(16) 0.23041(11) 0.0719(6) Uani 1 1 d . . . . .
H23 H -0.0218 0.6830 0.1904 0.086 Uiso 1 1 calc R U . . .
C24 C 0.1788(3) 0.68330(14) 0.25001(11) 0.0666(6) Uani 1 1 d . . . . .
H24 H 0.2226 0.6417 0.2229 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2617(2) 0.71977(13) 0.31018(9) 0.0517(4) Uani 1 1 d . . . . .
H25 H 0.3600 0.7015 0.3233 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2134(2) 0.59091(11) 0.47747(9) 0.0467(4) Uani 1 1 d . . . . .
C27 C 0.0678(2) 0.58225(13) 0.44500(11) 0.0579(5) Uani 1 1 d . . . . .
H27 H -0.0095 0.6110 0.4638 0.069 Uiso 1 1 calc R U . . .
C28 C 0.0379(2) 0.53087(14) 0.38476(11) 0.0662(6) Uani 1 1 d . . . . .
H28 H -0.0601 0.5255 0.3628 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1507(3) 0.48702(14) 0.35619(11) 0.0651(6) Uani 1 1 d . . . . .
C30 C 0.2955(3) 0.49876(13) 0.38788(12) 0.0660(6) Uani 1 1 d . . . . .
H30 H 0.3728 0.4714 0.3681 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3286(2) 0.55001(13) 0.44811(11) 0.0587(5) Uani 1 1 d . . . . .
H31 H 0.4272 0.5572 0.4689 0.070 Uiso 1 1 calc R U . . .
C32 C 0.1149(4) 0.42684(19) 0.29213(14) 0.1041(10) Uani 1 1 d . . . . .
H32A H 0.2051 0.3993 0.2813 0.156 Uiso 1 1 calc R U . . .
H32B H 0.0713 0.4614 0.2520 0.156 Uiso 1 1 calc R U . . .
H32C H 0.0456 0.3817 0.3025 0.156 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4252(14) . ?
S1 O1 1.4261(14) . ?
S1 N1 1.6672(14) . ?
S1 C26 1.7531(18) . ?
N1 C1 1.443(2) . ?
N1 C8 1.478(2) . ?
C1 C2 1.380(2) . ?
C1 C6 1.390(2) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.510(2) . ?
C7 C20 1.515(2) . ?
C7 C10 1.561(2) . ?
C7 C8 1.583(2) . ?
C8 C9 1.525(2) . ?
C8 H8 0.9800 . ?
C9 C13 1.330(2) . ?
C9 C10 1.488(2) . ?
C10 C11 1.503(2) . ?
C10 C12 1.503(2) . ?
C11 C12 1.492(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.469(2) . ?
C13 H13 0.9300 . ?
C14 C19 1.389(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.383(2) . ?
C20 C21 1.388(2) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.380(3) . ?
C26 C31 1.386(3) . ?
C27 C28 1.373(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(3) . ?
C29 C32 1.512(3) . ?
C30 C31 1.375(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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 120.00(9) . . ?
O2 S1 N1 105.94(8) . . ?
O1 S1 N1 105.96(8) . . ?
O2 S1 C26 108.34(9) . . ?
O1 S1 C26 107.94(9) . . ?
N1 S1 C26 108.15(7) . . ?
C1 N1 C8 105.40(12) . . ?
C1 N1 S1 117.37(11) . . ?
C8 N1 S1 116.74(10) . . ?
C2 C1 C6 122.30(16) . . ?
C2 C1 N1 125.96(16) . . ?
C6 C1 N1 111.72(14) . . ?
C1 C2 C3 117.93(18) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.63(18) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.12(18) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.20(18) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.76(15) . . ?
C5 C6 C7 129.63(15) . . ?
C1 C6 C7 111.51(13) . . ?
C6 C7 C20 117.27(13) . . ?
C6 C7 C10 110.74(13) . . ?
C20 C7 C10 119.15(13) . . ?
C6 C7 C8 100.29(12) . . ?
C20 C7 C8 117.46(13) . . ?
C10 C7 C8 86.60(11) . . ?
N1 C8 C9 115.58(13) . . ?
N1 C8 C7 108.19(12) . . ?
C9 C8 C7 89.25(12) . . ?
N1 C8 H8 113.8 . . ?
C9 C8 H8 113.8 . . ?
C7 C8 H8 113.8 . . ?
C13 C9 C10 131.50(16) . . ?
C13 C9 C8 136.95(16) . . ?
C10 C9 C8 91.41(12) . . ?
C9 C10 C11 125.74(15) . . ?
C9 C10 C12 126.77(15) . . ?
C11 C10 C12 59.51(12) . . ?
C9 C10 C7 91.42(12) . . ?
C11 C10 C7 128.22(15) . . ?
C12 C10 C7 128.51(14) . . ?
C12 C11 C10 60.25(11) . . ?
C12 C11 H11A 117.7 . . ?
C10 C11 H11A 117.7 . . ?
C12 C11 H11B 117.7 . . ?
C10 C11 H11B 117.7 . . ?
H11A C11 H11B 114.9 . . ?
C11 C12 C10 60.24(11) . . ?
C11 C12 H12A 117.7 . . ?
C10 C12 H12A 117.7 . . ?
C11 C12 H12B 117.7 . . ?
C10 C12 H12B 117.7 . . ?
H12A C12 H12B 114.9 . . ?
C9 C13 C14 129.56(17) . . ?
C9 C13 H13 115.2 . . ?
C14 C13 H13 115.2 . . ?
C19 C14 C15 117.09(17) . . ?
C19 C14 C13 123.82(17) . . ?
C15 C14 C13 119.07(17) . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 121.35(19) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C25 C20 C21 117.46(16) . . ?
C25 C20 C7 123.00(15) . . ?
C21 C20 C7 119.49(15) . . ?
C22 C21 C20 121.44(19) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 121.00(18) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C31 120.00(18) . . ?
C27 C26 S1 119.82(14) . . ?
C31 C26 S1 120.16(15) . . ?
C28 C27 C26 119.47(19) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 121.3(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 118.4(2) . . ?
C30 C29 C32 121.0(2) . . ?
C28 C29 C32 120.6(2) . . ?
C29 C30 C31 121.47(19) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 119.3(2) . . ?
C30 C31 H31 120.4 . . ?
C26 C31 H31 120.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C1 52.01(14) . . . . ?
O1 S1 N1 C1 -179.49(12) . . . . ?
C26 S1 N1 C1 -63.96(13) . . . . ?
O2 S1 N1 C8 178.58(11) . . . . ?
O1 S1 N1 C8 -52.92(13) . . . . ?
C26 S1 N1 C8 62.60(13) . . . . ?
C8 N1 C1 C2 164.97(17) . . . . ?
S1 N1 C1 C2 -63.1(2) . . . . ?
C8 N1 C1 C6 -13.47(18) . . . . ?
S1 N1 C1 C6 118.46(14) . . . . ?
C6 C1 C2 C3 -2.2(3) . . . . ?
N1 C1 C2 C3 179.47(18) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 176.12(18) . . . . ?
C2 C1 C6 C5 2.1(3) . . . . ?
N1 C1 C6 C5 -179.43(15) . . . . ?
C2 C1 C6 C7 -174.64(16) . . . . ?
N1 C1 C6 C7 3.9(2) . . . . ?
C5 C6 C7 C20 62.1(2) . . . . ?
C1 C6 C7 C20 -121.69(16) . . . . ?
C5 C6 C7 C10 -79.3(2) . . . . ?
C1 C6 C7 C10 96.95(16) . . . . ?
C5 C6 C7 C8 -169.55(18) . . . . ?
C1 C6 C7 C8 6.70(17) . . . . ?
C1 N1 C8 C9 -80.78(16) . . . . ?
S1 N1 C8 C9 146.93(11) . . . . ?
C1 N1 C8 C7 17.38(16) . . . . ?
S1 N1 C8 C7 -114.90(12) . . . . ?
C6 C7 C8 N1 -14.67(15) . . . . ?
C20 C7 C8 N1 113.58(15) . . . . ?
C10 C7 C8 N1 -125.14(13) . . . . ?
C6 C7 C8 C9 102.08(13) . . . . ?
C20 C7 C8 C9 -129.66(14) . . . . ?
C10 C7 C8 C9 -8.39(11) . . . . ?
N1 C8 C9 C13 -57.2(3) . . . . ?
C7 C8 C9 C13 -167.0(2) . . . . ?
N1 C8 C9 C10 118.66(13) . . . . ?
C7 C8 C9 C10 8.79(12) . . . . ?
C13 C9 C10 C11 -51.4(3) . . . . ?
C8 C9 C10 C11 132.38(17) . . . . ?
C13 C9 C10 C12 24.5(3) . . . . ?
C8 C9 C10 C12 -151.67(17) . . . . ?
C13 C9 C10 C7 167.27(18) . . . . ?
C8 C9 C10 C7 -8.91(12) . . . . ?
C6 C7 C10 C9 -91.13(14) . . . . ?
C20 C7 C10 C9 128.33(14) . . . . ?
C8 C7 C10 C9 8.60(12) . . . . ?
C6 C7 C10 C11 129.12(17) . . . . ?
C20 C7 C10 C11 -11.4(2) . . . . ?
C8 C7 C10 C11 -131.15(17) . . . . ?
C6 C7 C10 C12 50.6(2) . . . . ?
C20 C7 C10 C12 -90.0(2) . . . . ?
C8 C7 C10 C12 150.31(17) . . . . ?
C9 C10 C11 C12 115.60(19) . . . . ?
C7 C10 C11 C12 -117.14(19) . . . . ?
C9 C10 C12 C11 -114.0(2) . . . . ?
C7 C10 C12 C11 116.7(2) . . . . ?
C10 C9 C13 C14 -177.69(17) . . . . ?
C8 C9 C13 C14 -3.3(3) . . . . ?
C9 C13 C14 C19 -12.9(3) . . . . ?
C9 C13 C14 C15 168.68(18) . . . . ?
C19 C14 C15 C16 0.2(3) . . . . ?
C13 C14 C15 C16 178.75(18) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C14 1.2(3) . . . . ?
C15 C14 C19 C18 -1.3(3) . . . . ?
C13 C14 C19 C18 -179.74(18) . . . . ?
C6 C7 C20 C25 -0.4(2) . . . . ?
C10 C7 C20 C25 137.60(17) . . . . ?
C8 C7 C20 C25 -120.07(17) . . . . ?
C6 C7 C20 C21 176.94(15) . . . . ?
C10 C7 C20 C21 -45.0(2) . . . . ?
C8 C7 C20 C21 57.3(2) . . . . ?
C25 C20 C21 C22 0.1(3) . . . . ?
C7 C20 C21 C22 -177.40(18) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C21 C20 C25 C24 0.6(3) . . . . ?
C7 C20 C25 C24 178.05(17) . . . . ?
C23 C24 C25 C20 -1.1(3) . . . . ?
O2 S1 C26 C27 143.23(15) . . . . ?
O1 S1 C26 C27 11.86(17) . . . . ?
N1 S1 C26 C27 -102.37(15) . . . . ?
O2 S1 C26 C31 -35.36(17) . . . . ?
O1 S1 C26 C31 -166.73(14) . . . . ?
N1 S1 C26 C31 79.04(16) . . . . ?
C31 C26 C27 C28 1.8(3) . . . . ?
S1 C26 C27 C28 -176.75(15) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C28 C29 C30 -2.6(3) . . . . ?
C27 C28 C29 C32 176.7(2) . . . . ?
C28 C29 C30 C31 2.4(3) . . . . ?
C32 C29 C30 C31 -176.9(2) . . . . ?
C29 C30 C31 C26 -0.1(3) . . . . ?
C27 C26 C31 C30 -2.0(3) . . . . ?
S1 C26 C31 C30 176.57(15) . . . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.031

_shelxl_version_number           2013-4

