# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_mo_d8v21954_0m
_database_code_depnum_ccdc_archive 'CCDC 2301526'
loop_
_audit_author_name
_audit_author_address
'lei song'
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 N O2 S2'
_chemical_formula_weight         407.53

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   40.4573(14)
_cell_length_b                   6.1031(2)
_cell_length_c                   17.4802(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.8990(10)
_cell_angle_gamma                90
_cell_volume                     4107.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      4.898
_cell_measurement_theta_max      54.562

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.278
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5339
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(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            27272
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.362
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3798
_reflns_number_gt                3414
_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)+(0.0412P)²+37.5654P] 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       0.0090(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3798
_refine_ls_number_parameters     296
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2320
_refine_ls_wR_factor_gt          0.2288
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002

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 0.33151(4) 0.6617(3) 0.32180(9) 0.0580(5) Uani 1 1 d . . . . .
S2 S 0.42063(4) 0.9270(2) 0.47825(8) 0.0476(5) Uani 1 1 d D . . . .
O1 O 0.41768(11) 0.8427(8) 0.4005(2) 0.0655(13) Uani 1 1 d . . . . .
O2 O 0.42048(11) 1.1563(7) 0.4907(3) 0.0618(12) Uani 1 1 d . . . . .
N1 N 0.38753(11) 0.8248(7) 0.5050(2) 0.0408(10) Uani 1 1 d . . . . .
C1 C 0.38447(12) 0.8726(8) 0.5821(3) 0.0382(11) Uani 1 1 d . . . . .
C2 C 0.39589(14) 1.0512(10) 0.6330(3) 0.0487(13) Uani 1 1 d . . . . .
H2 H 0.4084 1.1662 0.6190 0.058 Uiso 1 1 calc R U . . .
C3 C 0.38826(16) 1.0531(11) 0.7043(4) 0.0568(15) Uani 1 1 d . . . . .
H3 H 0.3960 1.1708 0.7400 0.068 Uiso 1 1 calc R U . . .
C4 C 0.36916(16) 0.8830(12) 0.7250(3) 0.0591(16) Uani 1 1 d . . . . .
H4 H 0.3640 0.8895 0.7738 0.071 Uiso 1 1 calc R U . . .
C5 C 0.35793(15) 0.7066(11) 0.6743(3) 0.0534(15) Uani 1 1 d . . . . .
H5 H 0.3453 0.5924 0.6883 0.064 Uiso 1 1 calc R U . . .
C6 C 0.36570(13) 0.7008(9) 0.6018(3) 0.0436(12) Uani 1 1 d . . . . .
C7 C 0.35776(14) 0.5468(10) 0.5369(3) 0.0483(13) Uani 1 1 d . . . . .
H7 H 0.3449 0.4170 0.5341 0.058 Uiso 1 1 calc R U . . .
C8 C 0.37161(13) 0.6178(9) 0.4805(3) 0.0428(12) Uani 1 1 d . . . . .
C9 C 0.36575(14) 0.5189(10) 0.3994(3) 0.0503(14) Uani 1 1 d . . . . .
H9A H 0.3593 0.3646 0.4009 0.060 Uiso 1 1 calc R U . . .
H9B H 0.3874 0.5245 0.3855 0.060 Uiso 1 1 calc R U . . .
C10 C 0.29492(14) 0.5672(10) 0.3475(3) 0.0458(13) Uani 1 1 d . . . . .
C11 C 0.27782(17) 0.7028(10) 0.3860(4) 0.0581(15) Uani 1 1 d . . . . .
H11 H 0.2860 0.8461 0.3999 0.070 Uiso 1 1 calc R U . . .
C12 C 0.24902(17) 0.6310(13) 0.4044(4) 0.0669(18) Uani 1 1 d . . . . .
H12 H 0.2376 0.7274 0.4299 0.080 Uiso 1 1 calc R U . . .
C13 C 0.23632(16) 0.4208(12) 0.3865(4) 0.0596(16) Uani 1 1 d . . . . .
C14 C 0.25298(16) 0.2873(11) 0.3468(4) 0.0621(17) Uani 1 1 d . . . . .
H14 H 0.2446 0.1443 0.3331 0.074 Uiso 1 1 calc R U . . .
C15 C 0.28180(17) 0.3575(10) 0.3264(4) 0.0565(15) Uani 1 1 d . . . . .
H15 H 0.2924 0.2636 0.2983 0.068 Uiso 1 1 calc R U . . .
C16 C 0.20595(18) 0.3363(17) 0.4108(5) 0.093(3) Uani 1 1 d . . . . .
H16A H 0.1905 0.2548 0.3665 0.140 Uiso 1 1 calc R U . . .
H16B H 0.1935 0.4588 0.4243 0.140 Uiso 1 1 calc R U . . .
H16C H 0.2144 0.2410 0.4571 0.140 Uiso 1 1 calc R U . . .
C17 C 0.45810(13) 0.8286(10) 0.5448(4) 0.0474(12) Uani 0.6 1 d DG U P A 1
C18 C 0.47820(16) 0.9556(8) 0.6080(4) 0.0535(13) Uani 0.6 1 d G U P A 1
H18 H 0.4707 1.0968 0.6166 0.064 Uiso 0.6 1 calc R U P A 1
C19 C 0.50932(15) 0.8739(10) 0.6586(4) 0.0570(14) Uani 0.6 1 d G U P A 1
H19 H 0.5229 0.9598 0.7014 0.068 Uiso 0.6 1 calc R U P A 1
C20 C 0.52035(13) 0.6651(11) 0.6460(4) 0.0576(14) Uani 0.6 1 d DG U P A 1
C21 C 0.50025(16) 0.5381(8) 0.5827(4) 0.0561(13) Uani 0.6 1 d G U P A 1
H21 H 0.5077 0.3969 0.5741 0.067 Uiso 0.6 1 calc R U P A 1
C22 C 0.46912(15) 0.6198(10) 0.5321(4) 0.0533(13) Uani 0.6 1 d G U P A 1
H22 H 0.4555 0.5339 0.4893 0.064 Uiso 0.6 1 calc R U P A 1
C23 C 0.5540(3) 0.580(2) 0.7035(8) 0.073(3) Uani 0.6 1 d D U P A 1
H23A H 0.5563 0.4248 0.6935 0.109 Uiso 0.6 1 calc R U P A 1
H23B H 0.5539 0.6000 0.7584 0.109 Uiso 0.6 1 calc R U P A 1
H23C H 0.5734 0.6590 0.6953 0.109 Uiso 0.6 1 calc R U P A 1
C17' C 0.45800(19) 0.8044(15) 0.5508(5) 0.0481(13) Uani 0.4 1 d DG U P A 2
C18' C 0.4884(2) 0.9261(13) 0.5779(6) 0.0503(14) Uani 0.4 1 d G U P A 2
H18' H 0.4896 1.0667 0.5569 0.060 Uiso 0.4 1 calc R U P A 2
C19' C 0.51709(19) 0.8400(15) 0.6361(6) 0.0537(15) Uani 0.4 1 d G U P A 2
H19' H 0.5377 0.9223 0.6545 0.064 Uiso 0.4 1 calc R U P A 2
C20' C 0.51535(19) 0.6321(16) 0.6672(6) 0.0557(14) Uani 0.4 1 d DG U P A 2
C21' C 0.4849(2) 0.5104(13) 0.6400(6) 0.0534(14) Uani 0.4 1 d G U P A 2
H21' H 0.4838 0.3699 0.6610 0.064 Uiso 0.4 1 calc R U P A 2
C22' C 0.45626(18) 0.5966(15) 0.5818(6) 0.0502(14) Uani 0.4 1 d G U P A 2
H22' H 0.4357 0.5143 0.5634 0.060 Uiso 0.4 1 calc R U P A 2
C23' C 0.5459(4) 0.529(3) 0.7338(11) 0.063(3) Uani 0.4 1 d D U P A 2
H23D H 0.5369 0.4327 0.7668 0.094 Uiso 0.4 1 calc R U P A 2
H23E H 0.5596 0.6442 0.7671 0.094 Uiso 0.4 1 calc R U P A 2
H23F H 0.5604 0.4457 0.7093 0.094 Uiso 0.4 1 calc R 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 C10 1.770(6) . ?
S1 C9 1.834(6) . ?
S2 O2 1.417(5) . ?
S2 O1 1.423(4) . ?
S2 N1 1.669(4) . ?
S2 C17 1.711(5) . ?
S2 C17' 1.809(6) . ?
N1 C8 1.422(7) . ?
N1 C1 1.422(6) . ?
C1 C2 1.392(7) . ?
C1 C6 1.398(7) . ?
C2 C3 1.373(8) . ?
C2 H2 0.9400 . ?
C3 C4 1.407(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.379(9) . ?
C4 H4 0.9400 . ?
C5 C6 1.397(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.432(8) . ?
C7 C8 1.346(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.491(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.380(8) . ?
C10 C15 1.391(8) . ?
C11 C12 1.372(9) . ?
C11 H11 0.9400 . ?
C12 C13 1.382(10) . ?
C12 H12 0.9400 . ?
C13 C14 1.374(9) . ?
C13 C16 1.509(9) . ?
C14 C15 1.388(9) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9400 . ?
C19 C20 1.3900 . ?
C19 H19 0.9400 . ?
C20 C21 1.3900 . ?
C20 C23 1.516(11) . ?
C21 C22 1.3900 . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C17' C18' 1.3900 . ?
C17' C22' 1.3900 . ?
C18' C19' 1.3900 . ?
C18' H18' 0.9400 . ?
C19' C20' 1.3900 . ?
C19' H19' 0.9400 . ?
C20' C21' 1.3900 . ?
C20' C23' 1.549(14) . ?
C21' C22' 1.3900 . ?
C21' H21' 0.9400 . ?
C22' H22' 0.9400 . ?
C23' H23D 0.9700 . ?
C23' H23E 0.9700 . ?
C23' H23F 0.9700 . ?

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
C10 S1 C9 99.1(3) . . ?
O2 S2 O1 120.1(3) . . ?
O2 S2 N1 106.5(2) . . ?
O1 S2 N1 107.0(2) . . ?
O2 S2 C17 106.7(3) . . ?
O1 S2 C17 108.6(3) . . ?
N1 S2 C17 107.3(3) . . ?
O2 S2 C17' 110.0(4) . . ?
O1 S2 C17' 109.0(4) . . ?
N1 S2 C17' 102.6(3) . . ?
C8 N1 C1 107.7(4) . . ?
C8 N1 S2 125.2(4) . . ?
C1 N1 S2 120.0(3) . . ?
C2 C1 C6 121.9(5) . . ?
C2 C1 N1 131.1(5) . . ?
C6 C1 N1 107.0(4) . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.5(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.7(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 C7 132.7(5) . . ?
C1 C6 C7 107.7(4) . . ?
C8 C7 C6 109.1(5) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
C7 C8 N1 108.5(5) . . ?
C7 C8 C9 125.8(5) . . ?
N1 C8 C9 124.8(5) . . ?
C8 C9 S1 112.0(4) . . ?
C8 C9 H9A 109.2 . . ?
S1 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
S1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 118.2(6) . . ?
C11 C10 S1 120.8(5) . . ?
C15 C10 S1 120.9(5) . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.8(6) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 117.4(6) . . ?
C12 C13 C16 122.1(7) . . ?
C14 C13 C16 120.5(7) . . ?
C13 C14 C15 121.9(6) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C10 119.9(6) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 S2 121.6(4) . . ?
C22 C17 S2 118.3(4) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C23 118.5(7) . . ?
C21 C20 C23 121.5(7) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18' C17' C22' 120.0 . . ?
C18' C17' S2 118.7(5) . . ?
C22' C17' S2 121.3(5) . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C18' C19' C20' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' C23' 122.7(9) . . ?
C21' C20' C23' 117.3(9) . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C22' C17' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C17' C22' H22' 120.0 . . ?
C20' C23' H23D 109.5 . . ?
C20' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C20' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 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 S2 N1 C8 160.0(4) . . . . ?
O1 S2 N1 C8 30.4(5) . . . . ?
C17 S2 N1 C8 -86.0(5) . . . . ?
C17' S2 N1 C8 -84.3(5) . . . . ?
O2 S2 N1 C1 -53.3(4) . . . . ?
O1 S2 N1 C1 177.1(4) . . . . ?
C17 S2 N1 C1 60.7(5) . . . . ?
C17' S2 N1 C1 62.4(5) . . . . ?
C8 N1 C1 C2 179.2(5) . . . . ?
S2 N1 C1 C2 27.3(7) . . . . ?
C8 N1 C1 C6 -2.4(5) . . . . ?
S2 N1 C1 C6 -154.3(4) . . . . ?
C6 C1 C2 C3 0.4(8) . . . . ?
N1 C1 C2 C3 178.6(5) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 1.0(9) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 -179.2(6) . . . . ?
C2 C1 C6 C5 0.1(8) . . . . ?
N1 C1 C6 C5 -178.5(5) . . . . ?
C2 C1 C6 C7 179.4(5) . . . . ?
N1 C1 C6 C7 0.8(6) . . . . ?
C5 C6 C7 C8 -179.6(6) . . . . ?
C1 C6 C7 C8 1.2(6) . . . . ?
C6 C7 C8 N1 -2.7(6) . . . . ?
C6 C7 C8 C9 -172.3(5) . . . . ?
C1 N1 C8 C7 3.2(6) . . . . ?
S2 N1 C8 C7 153.3(4) . . . . ?
C1 N1 C8 C9 172.9(5) . . . . ?
S2 N1 C8 C9 -37.0(7) . . . . ?
C7 C8 C9 S1 96.6(6) . . . . ?
N1 C8 C9 S1 -71.4(6) . . . . ?
C10 S1 C9 C8 -73.0(4) . . . . ?
C9 S1 C10 C11 105.1(5) . . . . ?
C9 S1 C10 C15 -77.6(5) . . . . ?
C15 C10 C11 C12 1.2(9) . . . . ?
S1 C10 C11 C12 178.6(5) . . . . ?
C10 C11 C12 C13 1.1(10) . . . . ?
C11 C12 C13 C14 -2.2(10) . . . . ?
C11 C12 C13 C16 176.4(6) . . . . ?
C12 C13 C14 C15 1.1(9) . . . . ?
C16 C13 C14 C15 -177.5(6) . . . . ?
C13 C14 C15 C10 1.2(9) . . . . ?
C11 C10 C15 C14 -2.3(8) . . . . ?
S1 C10 C15 C14 -179.7(4) . . . . ?
O2 S2 C17 C18 13.0(5) . . . . ?
O1 S2 C17 C18 143.8(4) . . . . ?
N1 S2 C17 C18 -100.9(4) . . . . ?
C17' S2 C17 C18 -120(6) . . . . ?
O2 S2 C17 C22 -164.0(4) . . . . ?
O1 S2 C17 C22 -33.3(4) . . . . ?
N1 S2 C17 C22 82.1(4) . . . . ?
C17' S2 C17 C22 63(5) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
S2 C17 C18 C19 -177.0(5) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C23 -178.7(9) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C23 C20 C21 C22 178.6(9) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
S2 C17 C22 C21 177.1(5) . . . . ?
O2 S2 C17' C18' -31.9(6) . . . . ?
O1 S2 C17' C18' 101.7(5) . . . . ?
N1 S2 C17' C18' -145.0(5) . . . . ?
C17 S2 C17' C18' 16(5) . . . . ?
O2 S2 C17' C22' 145.3(5) . . . . ?
O1 S2 C17' C22' -81.0(6) . . . . ?
N1 S2 C17' C22' 32.3(6) . . . . ?
C17 S2 C17' C22' -167(6) . . . . ?
C22' C17' C18' C19' 0.0 . . . . ?
S2 C17' C18' C19' 177.3(8) . . . . ?
C17' C18' C19' C20' 0.0 . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C18' C19' C20' C23' -178.2(12) . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C23' C20' C21' C22' 178.3(12) . . . . ?
C20' C21' C22' C17' 0.0 . . . . ?
C18' C17' C22' C21' 0.0 . . . . ?
S2 C17' C22' C21' -177.2(8) . . . . ?

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
C22' H22' O2 0.94 2.51 3.230(9) 133.8 1_545
C9 H9B O1 0.98 2.27 2.880(7) 119.6 .
C2 H2 O2 0.94 2.44 3.018(7) 119.8 .
C22' H22' O2 0.94 2.51 3.230(9) 133.8 1_545
C9 H9B O1 0.98 2.27 2.880(7) 119.6 .
C2 H2 O2 0.94 2.44 3.018(7) 119.8 .

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4

