# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc207p87
_database_code_depnum_ccdc_archive 'CCDC 1854428'
loop_
_audit_author_name
_audit_author_address
'leilei qian'
;dalian institute of chemical physics
China
;
_audit_update_record             
;
2018-07-08 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 N O2 S'
_chemical_formula_weight         311.39

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   14.5594(6)
_cell_length_b                   12.0737(5)
_cell_length_c                   18.6579(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.921(4)
_cell_angle_gamma                90.00
_cell_volume                     3183.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6818
_cell_measurement_theta_min      3.5640
_cell_measurement_theta_max      29.1240

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9553
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18850
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5622
_reflns_number_gt                4504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0617P)²+1.4998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5622
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.87379(15) 0.84124(18) 0.05218(13) 0.0475(5) Uani 1 1 d . . .
H1A H 0.8403 0.8892 0.0790 0.057 Uiso 1 1 calc R . .
H1B H 0.8810 0.8791 0.0080 0.057 Uiso 1 1 calc R . .
C2 C 0.82296(14) 0.73105(16) 0.03345(11) 0.0375(5) Uani 1 1 d . . .
H2 H 0.7772 0.7373 -0.0144 0.045 Uiso 1 1 calc R . .
C3 C 0.89881(14) 0.64242(17) 0.02787(11) 0.0376(4) Uani 1 1 d . . .
H3 H 0.8949 0.6253 -0.0241 0.045 Uiso 1 1 calc R . .
C4 C 0.86908(14) 0.54392(17) 0.06500(11) 0.0399(5) Uani 1 1 d . . .
H4 H 0.8971 0.4746 0.0657 0.048 Uiso 1 1 calc R . .
C5 C 0.79868(13) 0.56476(17) 0.09703(10) 0.0366(4) Uani 1 1 d . . .
C6 C 0.77181(14) 0.68681(16) 0.09174(10) 0.0362(4) Uani 1 1 d . . .
H6 H 0.8002 0.7220 0.1392 0.043 Uiso 1 1 calc R . .
C7 C 0.75301(14) 0.48311(18) 0.13595(11) 0.0421(5) Uani 1 1 d . . .
C8 C 0.74594(15) 0.37259(19) 0.11455(12) 0.0483(5) Uani 1 1 d . . .
H8 H 0.7699 0.3503 0.0749 0.058 Uiso 1 1 calc R . .
C9 C 0.70388(17) 0.2950(2) 0.15112(14) 0.0595(7) Uani 1 1 d . . .
H9 H 0.7008 0.2211 0.1366 0.071 Uiso 1 1 calc R . .
C10 C 0.66652(18) 0.3274(3) 0.20906(15) 0.0681(8) Uani 1 1 d . . .
H10 H 0.6373 0.2758 0.2332 0.082 Uiso 1 1 calc R . .
C11 C 0.6727(2) 0.4362(3) 0.23094(15) 0.0732(8) Uani 1 1 d . . .
H11 H 0.6481 0.4578 0.2704 0.088 Uiso 1 1 calc R . .
C12 C 0.71496(18) 0.5140(2) 0.19507(13) 0.0599(6) Uani 1 1 d . . .
H12 H 0.7182 0.5875 0.2103 0.072 Uiso 1 1 calc R . .
C13 C 0.66721(14) 0.71442(17) 0.07104(11) 0.0384(5) Uani 1 1 d . . .
C14 C 0.60545(15) 0.6561(2) 0.01660(12) 0.0481(5) Uani 1 1 d . . .
H14 H 0.6270 0.5946 -0.0045 0.058 Uiso 1 1 calc R . .
C15 C 0.51176(17) 0.6878(2) -0.00720(14) 0.0607(7) Uani 1 1 d . . .
H15 H 0.4710 0.6480 -0.0443 0.073 Uiso 1 1 calc R . .
C16 C 0.47912(18) 0.7777(3) 0.02381(16) 0.0658(7) Uani 1 1 d . . .
H16 H 0.4164 0.7999 0.0071 0.079 Uiso 1 1 calc R . .
C17 C 0.53816(19) 0.8346(2) 0.07897(16) 0.0689(8) Uani 1 1 d . . .
H17 H 0.5156 0.8948 0.1007 0.083 Uiso 1 1 calc R . .
C18 C 0.63244(17) 0.8028(2) 0.10300(13) 0.0550(6) Uani 1 1 d . . .
H18 H 0.6724 0.8417 0.1411 0.066 Uiso 1 1 calc R . .
C19 C 1.03702(16) 0.77311(19) 0.78990(12) 0.0472(5) Uani 1 1 d . . .
H19A H 1.0561 0.8279 0.7583 0.057 Uiso 1 1 calc R . .
H19B H 1.0741 0.7064 0.7900 0.057 Uiso 1 1 calc R . .
C20 C 0.93144(15) 0.74870(16) 0.76487(11) 0.0392(5) Uani 1 1 d . . .
H20 H 0.9116 0.7581 0.7112 0.047 Uiso 1 1 calc R . .
C21 C 0.87823(16) 0.83513(17) 0.80172(12) 0.0449(5) Uani 1 1 d . . .
H21 H 0.8509 0.8936 0.7666 0.054 Uiso 1 1 calc R . .
C22 C 0.80236(15) 0.76794(18) 0.82187(12) 0.0445(5) Uani 1 1 d . . .
H22 H 0.7531 0.7988 0.8390 0.053 Uiso 1 1 calc R . .
C23 C 0.81193(14) 0.65940(17) 0.81300(10) 0.0375(5) Uani 1 1 d . . .
C24 C 0.89876(13) 0.63255(16) 0.78490(10) 0.0349(4) Uani 1 1 d . . .
H24 H 0.9476 0.6010 0.8253 0.042 Uiso 1 1 calc R . .
C25 C 0.75077(15) 0.57362(19) 0.83322(11) 0.0441(5) Uani 1 1 d . . .
C26 C 0.65413(17) 0.5935(2) 0.82446(15) 0.0667(8) Uani 1 1 d . . .
H26 H 0.6268 0.6580 0.8015 0.080 Uiso 1 1 calc R . .
C27 C 0.5996(3) 0.5165(4) 0.8503(2) 0.1017(14) Uani 1 1 d . . .
H27 H 0.5352 0.5293 0.8446 0.122 Uiso 1 1 calc R . .
C28 C 0.6397(4) 0.4211(4) 0.8844(2) 0.1112(17) Uani 1 1 d . . .
H28 H 0.6026 0.3709 0.9028 0.133 Uiso 1 1 calc R . .
C29 C 0.7332(3) 0.3997(3) 0.89135(15) 0.0913(12) Uani 1 1 d . . .
H29 H 0.7598 0.3347 0.9139 0.110 Uiso 1 1 calc R . .
C30 C 0.7889(2) 0.4747(2) 0.86489(13) 0.0593(7) Uani 1 1 d . . .
H30 H 0.8523 0.4587 0.8683 0.071 Uiso 1 1 calc R . .
C31 C 0.88247(14) 0.55520(16) 0.71884(11) 0.0372(4) Uani 1 1 d . . .
C32 C 0.80931(16) 0.57500(19) 0.65734(12) 0.0494(5) Uani 1 1 d . . .
H32 H 0.7655 0.6305 0.6588 0.059 Uiso 1 1 calc R . .
C33 C 0.8008(2) 0.5129(2) 0.59383(13) 0.0621(7) Uani 1 1 d . . .
H33 H 0.7522 0.5277 0.5525 0.075 Uiso 1 1 calc R . .
C34 C 0.8642(2) 0.4292(2) 0.59153(16) 0.0681(8) Uani 1 1 d . . .
H34 H 0.8594 0.3887 0.5484 0.082 Uiso 1 1 calc R . .
C35 C 0.9341(2) 0.4060(2) 0.65273(17) 0.0652(7) Uani 1 1 d . . .
H35 H 0.9756 0.3477 0.6518 0.078 Uiso 1 1 calc R . .
C36 C 0.94375(17) 0.46885(18) 0.71633(14) 0.0508(6) Uani 1 1 d . . .
H36 H 0.9919 0.4527 0.7577 0.061 Uiso 1 1 calc R . .
N1 N 0.99483(12) 0.68628(14) 0.06319(10) 0.0416(4) Uani 1 1 d . . .
H1 H 1.0474 0.6562 0.0603 0.050 Uiso 1 1 calc R . .
N2 N 0.94675(13) 0.88246(14) 0.86699(11) 0.0502(5) Uani 1 1 d . . .
H2A H 0.9330 0.9344 0.8942 0.060 Uiso 1 1 calc R . .
O1 O 0.97329(12) 0.77303(16) 0.18004(9) 0.0635(5) Uani 1 1 d . . .
O2 O 1.06071(11) 0.87382(14) 0.10351(11) 0.0648(5) Uani 1 1 d . . .
O3 O 1.05397(12) 0.73075(13) 0.92839(8) 0.0541(4) Uani 1 1 d . . .
O4 O 1.12280(12) 0.90655(14) 0.90180(10) 0.0669(5) Uani 1 1 d . . .
S1 S 0.98508(4) 0.80016(5) 0.10835(3) 0.04556(17) Uani 1 1 d . . .
S2 S 1.04997(4) 0.82491(4) 0.88072(3) 0.04532(17) Uani 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
C1 C2 1.522(3) . ?
C1 S1 1.776(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C6 1.553(3) . ?
C2 C3 1.559(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.492(3) . ?
C3 N1 1.492(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.329(3) . ?
C4 H4 0.9300 . ?
C5 C7 1.474(3) . ?
C5 C6 1.522(3) . ?
C6 C13 1.516(3) . ?
C6 H6 0.9800 . ?
C7 C8 1.390(3) . ?
C7 C12 1.399(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.377(3) . ?
C13 C18 1.377(3) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.524(3) . ?
C19 S2 1.773(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.555(3) . ?
C20 C24 1.555(3) . ?
C20 H20 0.9800 . ?
C21 C22 1.490(3) . ?
C21 N2 1.490(3) . ?
C21 H21 0.9800 . ?
C22 C23 1.332(3) . ?
C22 H22 0.9300 . ?
C23 C25 1.473(3) . ?
C23 C24 1.516(3) . ?
C24 C31 1.519(3) . ?
C24 H24 0.9800 . ?
C25 C30 1.388(3) . ?
C25 C26 1.398(3) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.380(3) . ?
C31 C32 1.386(3) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N1 S1 1.6366(17) . ?
N1 H1 0.8600 . ?
N2 S2 1.6192(19) . ?
N2 H2A 0.8600 . ?
O1 S1 1.4271(18) . ?
O2 S1 1.4350(16) . ?
O3 S2 1.4359(16) . ?
O4 S2 1.4318(16) . ?

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
C2 C1 S1 102.46(14) . . ?
C2 C1 H1A 111.3 . . ?
S1 C1 H1A 111.3 . . ?
C2 C1 H1B 111.3 . . ?
S1 C1 H1B 111.3 . . ?
H1A C1 H1B 109.2 . . ?
C1 C2 C6 115.37(17) . . ?
C1 C2 C3 107.59(16) . . ?
C6 C2 C3 106.10(15) . . ?
C1 C2 H2 109.2 . . ?
C6 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C4 C3 N1 115.06(17) . . ?
C4 C3 C2 103.11(15) . . ?
N1 C3 C2 109.29(16) . . ?
C4 C3 H3 109.7 . . ?
N1 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C5 C4 C3 113.53(18) . . ?
C5 C4 H4 123.2 . . ?
C3 C4 H4 123.2 . . ?
C4 C5 C7 125.66(19) . . ?
C4 C5 C6 111.61(18) . . ?
C7 C5 C6 122.69(17) . . ?
C13 C6 C5 117.16(17) . . ?
C13 C6 C2 111.57(16) . . ?
C5 C6 C2 102.68(15) . . ?
C13 C6 H6 108.4 . . ?
C5 C6 H6 108.4 . . ?
C2 C6 H6 108.4 . . ?
C8 C7 C12 117.8(2) . . ?
C8 C7 C5 120.78(19) . . ?
C12 C7 C5 121.4(2) . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.2(2) . . ?
C14 C13 C6 120.89(18) . . ?
C18 C13 C6 120.78(19) . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.7(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 S2 103.21(14) . . ?
C20 C19 H19A 111.1 . . ?
S2 C19 H19A 111.1 . . ?
C20 C19 H19B 111.1 . . ?
S2 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C19 C20 C21 107.93(17) . . ?
C19 C20 C24 116.43(17) . . ?
C21 C20 C24 106.56(16) . . ?
C19 C20 H20 108.6 . . ?
C21 C20 H20 108.6 . . ?
C24 C20 H20 108.6 . . ?
C22 C21 N2 113.20(18) . . ?
C22 C21 C20 102.99(16) . . ?
N2 C21 C20 108.17(17) . . ?
C22 C21 H21 110.7 . . ?
N2 C21 H21 110.7 . . ?
C20 C21 H21 110.7 . . ?
C23 C22 C21 113.47(19) . . ?
C23 C22 H22 123.3 . . ?
C21 C22 H22 123.3 . . ?
C22 C23 C25 124.89(19) . . ?
C22 C23 C24 111.98(18) . . ?
C25 C23 C24 122.97(17) . . ?
C23 C24 C31 115.59(16) . . ?
C23 C24 C20 102.66(15) . . ?
C31 C24 C20 110.88(15) . . ?
C23 C24 H24 109.1 . . ?
C31 C24 H24 109.1 . . ?
C20 C24 H24 109.1 . . ?
C30 C25 C26 119.1(2) . . ?
C30 C25 C23 120.7(2) . . ?
C26 C25 C23 120.2(2) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.5(2) . . ?
C36 C31 C24 121.06(19) . . ?
C32 C31 C24 120.32(18) . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.6(2) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C3 N1 S1 109.73(12) . . ?
C3 N1 H1 125.1 . . ?
S1 N1 H1 125.1 . . ?
C21 N2 S2 112.22(14) . . ?
C21 N2 H2A 123.9 . . ?
S2 N2 H2A 123.9 . . ?
O1 S1 O2 117.93(11) . . ?
O1 S1 N1 109.55(10) . . ?
O2 S1 N1 108.99(9) . . ?
O1 S1 C1 108.59(11) . . ?
O2 S1 C1 113.26(11) . . ?
N1 S1 C1 96.35(10) . . ?
O4 S2 O3 117.25(11) . . ?
O4 S2 N2 110.23(10) . . ?
O3 S2 N2 109.61(10) . . ?
O4 S2 C19 114.00(11) . . ?
O3 S2 C19 106.96(10) . . ?
N2 S2 C19 96.83(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C6 84.89(18) . . . . ?
S1 C1 C2 C3 -33.30(19) . . . . ?
C1 C2 C3 C4 139.05(17) . . . . ?
C6 C2 C3 C4 15.0(2) . . . . ?
C1 C2 C3 N1 16.2(2) . . . . ?
C6 C2 C3 N1 -107.81(17) . . . . ?
N1 C3 C4 C5 111.7(2) . . . . ?
C2 C3 C4 C5 -7.2(2) . . . . ?
C3 C4 C5 C7 178.23(18) . . . . ?
C3 C4 C5 C6 -4.1(2) . . . . ?
C4 C5 C6 C13 136.05(18) . . . . ?
C7 C5 C6 C13 -46.2(3) . . . . ?
C4 C5 C6 C2 13.4(2) . . . . ?
C7 C5 C6 C2 -168.78(17) . . . . ?
C1 C2 C6 C13 97.7(2) . . . . ?
C3 C2 C6 C13 -143.31(16) . . . . ?
C1 C2 C6 C5 -136.04(17) . . . . ?
C3 C2 C6 C5 -17.02(19) . . . . ?
C4 C5 C7 C8 -31.1(3) . . . . ?
C6 C5 C7 C8 151.39(19) . . . . ?
C4 C5 C7 C12 149.3(2) . . . . ?
C6 C5 C7 C12 -28.2(3) . . . . ?
C12 C7 C8 C9 -0.9(3) . . . . ?
C5 C7 C8 C9 179.45(19) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C8 C7 C12 C11 0.6(3) . . . . ?
C5 C7 C12 C11 -179.8(2) . . . . ?
C5 C6 C13 C14 -41.8(3) . . . . ?
C2 C6 C13 C14 76.1(2) . . . . ?
C5 C6 C13 C18 142.3(2) . . . . ?
C2 C6 C13 C18 -99.8(2) . . . . ?
C18 C13 C14 C15 2.2(3) . . . . ?
C6 C13 C14 C15 -173.8(2) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C14 C13 C18 C17 -2.3(3) . . . . ?
C6 C13 C18 C17 173.8(2) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
S2 C19 C20 C21 32.65(19) . . . . ?
S2 C19 C20 C24 -87.04(18) . . . . ?
C19 C20 C21 C22 -140.30(18) . . . . ?
C24 C20 C21 C22 -14.5(2) . . . . ?
C19 C20 C21 N2 -20.2(2) . . . . ?
C24 C20 C21 N2 105.54(18) . . . . ?
N2 C21 C22 C23 -107.4(2) . . . . ?
C20 C21 C22 C23 9.1(2) . . . . ?
C21 C22 C23 C25 175.81(19) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C31 -130.51(19) . . . . ?
C25 C23 C24 C31 53.9(3) . . . . ?
C22 C23 C24 C20 -9.7(2) . . . . ?
C25 C23 C24 C20 174.77(17) . . . . ?
C19 C20 C24 C23 135.10(17) . . . . ?
C21 C20 C24 C23 14.7(2) . . . . ?
C19 C20 C24 C31 -100.9(2) . . . . ?
C21 C20 C24 C31 138.69(17) . . . . ?
C22 C23 C25 C30 -140.6(2) . . . . ?
C24 C23 C25 C30 34.4(3) . . . . ?
C22 C23 C25 C26 35.9(3) . . . . ?
C24 C23 C25 C26 -149.2(2) . . . . ?
C30 C25 C26 C27 2.7(3) . . . . ?
C23 C25 C26 C27 -173.8(2) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C29 -1.8(5) . . . . ?
C27 C28 C29 C30 0.8(5) . . . . ?
C28 C29 C30 C25 2.0(4) . . . . ?
C26 C25 C30 C29 -3.7(3) . . . . ?
C23 C25 C30 C29 172.7(2) . . . . ?
C23 C24 C31 C36 -135.4(2) . . . . ?
C20 C24 C31 C36 108.3(2) . . . . ?
C23 C24 C31 C32 49.3(3) . . . . ?
C20 C24 C31 C32 -67.0(2) . . . . ?
C36 C31 C32 C33 -3.1(3) . . . . ?
C24 C31 C32 C33 172.3(2) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C32 C33 C34 C35 1.6(4) . . . . ?
C33 C34 C35 C36 -2.4(4) . . . . ?
C32 C31 C36 C35 2.2(3) . . . . ?
C24 C31 C36 C35 -173.1(2) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C4 C3 N1 S1 -104.74(17) . . . . ?
C2 C3 N1 S1 10.66(19) . . . . ?
C22 C21 N2 S2 110.19(18) . . . . ?
C20 C21 N2 S2 -3.3(2) . . . . ?
C3 N1 S1 O1 84.07(15) . . . . ?
C3 N1 S1 O2 -145.55(14) . . . . ?
C3 N1 S1 C1 -28.26(15) . . . . ?
C2 C1 S1 O1 -76.52(17) . . . . ?
C2 C1 S1 O2 150.44(14) . . . . ?
C2 C1 S1 N1 36.60(16) . . . . ?
C21 N2 S2 O4 139.83(15) . . . . ?
C21 N2 S2 O3 -89.67(16) . . . . ?
C21 N2 S2 C19 21.10(16) . . . . ?
C20 C19 S2 O4 -147.50(14) . . . . ?
C20 C19 S2 O3 81.21(16) . . . . ?
C20 C19 S2 N2 -31.74(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.047
