# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zhb_dsz5vaTs
_database_code_depnum_ccdc_archive 'CCDC 2058299'
loop_
_audit_author_name
_audit_author_address
'Xiaonian Li'
;Kunming Institute of Botany, Chinese Academy of Science, Kunming
China
;
_audit_update_record             
;
2021-01-24 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H21 N O2 S'
_chemical_formula_sum            'C21 H21 N O2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         351.45
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   6.5212(3)
_cell_length_b                   19.5200(8)
_cell_length_c                   27.5641(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3508.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.7739
_cell_measurement_theta_max      72.4822
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488

_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            35118
_diffrn_reflns_av_R_equivalents  0.1480
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         72.55
_diffrn_reflns_theta_full        72.55
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             6901
_reflns_number_gt                5559
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1379
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         6901
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+0.0481P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.693
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1952 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.067(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.44689(18) 0.59235(5) 0.74730(4) 0.0248(2) Uani d . . . 1 . .
S S2 -0.05243(19) 0.65845(5) 0.63870(4) 0.0233(2) Uani d . . . 1 . .
O O2 0.4421(6) 0.57105(15) 0.69746(11) 0.0303(7) Uani d . . . 1 . .
O O1 0.2603(5) 0.59537(16) 0.77434(13) 0.0331(7) Uani d . . . 1 . .
C C21 0.6349(11) 0.8288(3) 0.7534(2) 0.0576(18) Uani d . . . 1 . .
H H21A 0.611618 0.871286 0.737538 0.069 Uiso calc U . R 1 . .
H H21B 0.770579 0.815178 0.761421 0.069 Uiso calc U . R 1 . .
N N1 0.5426(6) 0.66899(16) 0.74702(13) 0.0238(7) Uani d . . . 1 . .
H H1A 0.615898 0.682264 0.721913 0.029 Uiso calc U . R 1 . .
N N2 0.0504(6) 0.58329(16) 0.64034(12) 0.0241(7) Uani d . . . 1 . .
H H2A 0.131221 0.573113 0.664867 0.029 Uiso calc U . R 1 . .
C C1 0.5789(9) 0.8169(2) 0.96081(16) 0.0320(11) Uani d . . . 1 . .
H H1 0.558964 0.840951 0.990413 0.038 Uiso calc U . R 1 . .
C C2 0.7596(8) 0.7827(2) 0.95259(16) 0.0295(10) Uani d . . . 1 . .
H H14 0.863444 0.782587 0.97676 0.035 Uiso calc U . R 1 . .
C C3 0.7920(7) 0.7476(2) 0.90849(15) 0.0256(9) Uani d . . . 1 . .
O O3 -0.0697(5) 0.68070(14) 0.68825(11) 0.0290(7) Uani d . . . 1 . .
C C4 0.6377(7) 0.74915(19) 0.87161(15) 0.0238(9) Uani d . . . 1 . .
O O4 -0.2325(5) 0.65391(15) 0.60927(12) 0.0294(7) Uani d . . . 1 . .
C C5 0.6771(6) 0.71541(19) 0.82640(15) 0.0213(8) Uani d . . . 1 . .
C C6 0.5109(7) 0.7170(2) 0.78744(15) 0.0224(9) Uani d . . . 1 . .
H H11 0.37974 0.703463 0.803593 0.027 Uiso calc U . R 1 . .
C C7 0.6153(7) 0.53649(19) 0.77845(16) 0.0250(9) Uani d . . . 1 . .
C C8 0.5605(9) 0.5114(2) 0.82340(16) 0.0310(10) Uani d . . . 1 . .
H H18 0.432339 0.523431 0.837376 0.037 Uiso calc U . R 1 . .
C C9 0.6948(9) 0.4684(2) 0.84807(17) 0.0358(11) Uani d . . . 1 . .
H H5 0.65695 0.450645 0.878891 0.043 Uiso calc U . R 1 . .
C C10 0.8846(8) 0.4509(2) 0.82811(17) 0.0308(11) Uani d . . . 1 . .
C C11 1.0305(9) 0.4034(2) 0.85426(19) 0.0395(12) Uani d . . . 1 . .
H H2 1.030027 0.358462 0.838339 0.059 Uiso calc U . R 1 . .
H H4 0.986776 0.398207 0.888077 0.059 Uiso calc U . R 1 . .
H H3 1.169274 0.422575 0.853309 0.059 Uiso calc U . R 1 . .
C C12 0.8034(7) 0.5204(2) 0.75818(17) 0.0275(9) Uani d . . . 1 . .
H H6 0.841291 0.538465 0.727469 0.033 Uiso calc U . R 1 . .
C C13 0.9351(8) 0.4778(2) 0.78304(17) 0.0304(10) Uani d . . . 1 . .
H H7 1.063825 0.466543 0.768977 0.036 Uiso calc U . R 1 . .
C C14 0.4743(8) 0.7874(2) 0.76444(16) 0.0282(10) Uani d . . . 1 . .
C C15 0.2623(10) 0.8037(3) 0.7536(2) 0.0465(14) Uani d . . . 1 . .
H H9 0.256033 0.847055 0.735689 0.07 Uiso calc U . R 1 . .
H H10 0.185007 0.808081 0.783925 0.07 Uiso calc U . R 1 . .
H H8 0.202512 0.767088 0.733816 0.07 Uiso calc U . R 1 . .
C C16 0.8580(7) 0.6815(2) 0.81979(16) 0.0256(9) Uani d . . . 1 . .
H H12 0.884889 0.659932 0.789565 0.031 Uiso calc U . R 1 . .
C C17 1.0053(7) 0.6780(2) 0.85696(16) 0.0274(10) Uani d . . . 1 . .
H H13 1.127587 0.652504 0.851996 0.033 Uiso calc U . R 1 . .
C C18 0.9749(8) 0.7105(2) 0.89978(17) 0.0296(10) Uani d . . . 1 . .
H H17 1.077416 0.70845 0.924218 0.036 Uiso calc U . R 1 . .
C C19 0.4247(8) 0.8165(2) 0.92577(16) 0.0299(10) Uani d . . . 1 . .
H H16 0.2979 0.838626 0.932281 0.036 Uiso calc U . R 1 . .
C C20 0.4539(8) 0.7845(2) 0.88196(15) 0.0259(9) Uani d . . . 1 . .
H H15 0.348526 0.786103 0.858193 0.031 Uiso calc U . R 1 . .
C C22 0.3826(8) 0.8086(2) 0.56529(17) 0.0302(11) Uani d . . . 1 . .
C C23 0.1971(8) 0.7912(2) 0.54409(18) 0.0342(11) Uani d . . . 1 . .
H H22 0.16025 0.811344 0.513944 0.041 Uiso calc U . R 1 . .
C C24 0.0639(8) 0.7451(2) 0.56594(16) 0.0292(9) Uani d . . . 1 . .
H H35 -0.062739 0.733712 0.550947 0.035 Uiso calc U . R 1 . .
C C25 0.1184(7) 0.71606(19) 0.60991(16) 0.0228(9) Uani d . . . 1 . .
C C26 0.0157(7) 0.53102(19) 0.60288(16) 0.0230(9) Uani d . . . 1 . .
H H23 -0.115869 0.543 0.586279 0.028 Uiso calc U . R 1 . .
C C27 0.1431(7) 0.48741(19) 0.52118(15) 0.0231(9) Uani d . . . 1 . .
C C28 -0.0416(7) 0.44958(19) 0.51350(16) 0.0258(9) Uani d . . . 1 . .
H H26 -0.14695 0.451036 0.537283 0.031 Uiso calc U . R 1 . .
C C29 -0.0693(8) 0.4114(2) 0.47255(16) 0.0317(10) Uani d . . . 1 . .
H H27 -0.193252 0.386531 0.468346 0.038 Uiso calc U . R 1 . .
C C30 0.0828(8) 0.4083(2) 0.43656(16) 0.0318(10) Uani d . . . 1 . .
H H20 0.062861 0.380634 0.408573 0.038 Uiso calc U . R 1 . .
C C31 0.3611(7) 0.5626(2) 0.56806(16) 0.0259(9) Uani d . . . 1 . .
H H24 0.387015 0.58885 0.596442 0.031 Uiso calc U . R 1 . .
C C32 0.5099(7) 0.5605(2) 0.53117(17) 0.0282(10) Uani d . . . 1 . .
H H29 0.633864 0.585517 0.534949 0.034 Uiso calc U . R 1 . .
C C33 0.4789(7) 0.5230(2) 0.49004(17) 0.0275(10) Uani d . . . 1 . .
H H25 0.580788 0.522206 0.465417 0.033 Uiso calc U . R 1 . .
C C34 0.2945(7) 0.4852(2) 0.48395(17) 0.0268(10) Uani d . . . 1 . .
C C35 0.2588(8) 0.4450(2) 0.44191(16) 0.0294(10) Uani d . . . 1 . .
H H28 0.359643 0.443633 0.417053 0.035 Uiso calc U . R 1 . .
C C36 -0.0204(8) 0.4630(2) 0.62981(16) 0.0276(10) Uani d . . . 1 . .
C C37 0.1519(12) 0.4218(3) 0.6408(2) 0.068(2) Uani d . . . 1 . .
H H31 0.1066 0.379907 0.657116 0.101 Uiso calc U . R 1 . .
H H30 0.245005 0.447239 0.662117 0.101 Uiso calc U . R 1 . .
H H32 0.22351 0.409874 0.61069 0.101 Uiso calc U . R 1 . .
C C38 0.3024(7) 0.7320(2) 0.63190(17) 0.0299(10) Uani d . . . 1 . .
H H33 0.339089 0.71135 0.661885 0.036 Uiso calc U . R 1 . .
C C39 0.4335(8) 0.7786(2) 0.60965(17) 0.0302(10) Uani d . . . 1 . .
H H34 0.559464 0.790265 0.624884 0.036 Uiso calc U . R 1 . .
C C40 0.5241(9) 0.8598(2) 0.5421(2) 0.0390(13) Uani d . . . 1 . .
H H36 0.62043 0.835965 0.520649 0.059 Uiso calc U . R 1 . .
H H19 0.600467 0.884278 0.567317 0.059 Uiso calc U . R 1 . .
H H40 0.443477 0.892665 0.52309 0.059 Uiso calc U . R 1 . .
C C41 -0.2206(10) 0.4489(3) 0.64333(19) 0.0470(15) Uani d . . . 1 . .
H H41A -0.250649 0.408722 0.661473 0.056 Uiso calc U . R 1 . .
H H41B -0.327859 0.479323 0.634453 0.056 Uiso calc U . R 1 . .
C C42 0.1797(7) 0.52781(19) 0.56399(15) 0.0219(9) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.428(4) ?
S1 O2 . 1.436(3) ?
S1 N1 . 1.621(3) ?
S1 C7 . 1.770(4) ?
S2 O4 . 1.430(3) ?
S2 O3 . 1.438(3) ?
S2 N2 . 1.614(3) ?
S2 C25 . 1.771(4) ?
C21 C14 . 1.357(7) ?
C21 H21A . 0.95 ?
C21 H21B . 0.95 ?
N1 C6 . 1.471(5) ?
N1 H1A . 0.88 ?
N2 C26 . 1.469(5) ?
N2 H2A . 0.88 ?
C1 C2 . 1.374(7) ?
C1 C19 . 1.394(7) ?
C1 H1 . 0.95 ?
C2 C3 . 1.411(6) ?
C2 H14 . 0.95 ?
C3 C18 . 1.416(7) ?
C3 C4 . 1.431(6) ?
C4 C20 . 1.412(7) ?
C4 C5 . 1.433(6) ?
C5 C16 . 1.365(6) ?
C5 C6 . 1.526(6) ?
C6 C14 . 1.531(5) ?
C6 H11 . 1.0 ?
C7 C8 . 1.379(6) ?
C7 C12 . 1.384(7) ?
C8 C9 . 1.391(7) ?
C8 H18 . 0.95 ?
C9 C10 . 1.397(7) ?
C9 H5 . 0.95 ?
C10 C13 . 1.388(6) ?
C10 C11 . 1.512(7) ?
C11 H2 . 0.98 ?
C11 H4 . 0.98 ?
C11 H3 . 0.98 ?
C12 C13 . 1.378(6) ?
C12 H6 . 0.95 ?
C13 H7 . 0.95 ?
C14 C15 . 1.450(8) ?
C15 H9 . 0.98 ?
C15 H10 . 0.98 ?
C15 H8 . 0.98 ?
C16 C17 . 1.406(6) ?
C16 H12 . 0.95 ?
C17 C18 . 1.355(6) ?
C17 H13 . 0.95 ?
C18 H17 . 0.95 ?
C19 C20 . 1.373(6) ?
C19 H16 . 0.95 ?
C20 H15 . 0.95 ?
C22 C23 . 1.386(7) ?
C22 C39 . 1.395(6) ?
C22 C40 . 1.504(6) ?
C23 C24 . 1.388(7) ?
C23 H22 . 0.95 ?
C24 C25 . 1.385(6) ?
C24 H35 . 0.95 ?
C25 C38 . 1.379(7) ?
C26 C42 . 1.515(6) ?
C26 C36 . 1.539(5) ?
C26 H23 . 1.0 ?
C27 C34 . 1.425(6) ?
C27 C28 . 1.428(6) ?
C27 C42 . 1.439(6) ?
C28 C29 . 1.365(6) ?
C28 H26 . 0.95 ?
C29 C30 . 1.404(7) ?
C29 H27 . 0.95 ?
C30 C35 . 1.362(7) ?
C30 H20 . 0.95 ?
C31 C42 . 1.369(6) ?
C31 C32 . 1.406(6) ?
C31 H24 . 0.95 ?
C32 C33 . 1.364(6) ?
C32 H29 . 0.95 ?
C33 C34 . 1.421(7) ?
C33 H25 . 0.95 ?
C34 C35 . 1.419(6) ?
C35 H28 . 0.95 ?
C36 C41 . 1.386(8) ?
C36 C37 . 1.414(8) ?
C37 H31 . 0.98 ?
C37 H30 . 0.98 ?
C37 H32 . 0.98 ?
C38 C39 . 1.392(6) ?
C38 H33 . 0.95 ?
C39 H34 . 0.95 ?
C40 H36 . 0.98 ?
C40 H19 . 0.98 ?
C40 H40 . 0.98 ?
C41 H41A . 0.95 ?
C41 H41B . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . 119.5(2) ?
O1 S1 N1 . . 107.02(19) ?
O2 S1 N1 . . 105.73(19) ?
O1 S1 C7 . . 107.5(2) ?
O2 S1 C7 . . 107.41(19) ?
N1 S1 C7 . . 109.4(2) ?
O4 S2 O3 . . 119.6(2) ?
O4 S2 N2 . . 107.51(19) ?
O3 S2 N2 . . 106.31(18) ?
O4 S2 C25 . . 107.6(2) ?
O3 S2 C25 . . 106.45(19) ?
N2 S2 C25 . . 109.2(2) ?
C14 C21 H21A . . 120.0 ?
C14 C21 H21B . . 120.0 ?
H21A C21 H21B . . 120.0 ?
C6 N1 S1 . . 122.0(3) ?
C6 N1 H1A . . 119.0 ?
S1 N1 H1A . . 119.0 ?
C26 N2 S2 . . 123.2(3) ?
C26 N2 H2A . . 118.4 ?
S2 N2 H2A . . 118.4 ?
C2 C1 C19 . . 120.1(4) ?
C2 C1 H1 . . 120.0 ?
C19 C1 H1 . . 120.0 ?
C1 C2 C3 . . 120.4(4) ?
C1 C2 H14 . . 119.8 ?
C3 C2 H14 . . 119.8 ?
C2 C3 C18 . . 121.3(4) ?
C2 C3 C4 . . 119.8(4) ?
C18 C3 C4 . . 118.9(4) ?
C20 C4 C3 . . 117.6(4) ?
C20 C4 C5 . . 123.6(4) ?
C3 C4 C5 . . 118.8(4) ?
C16 C5 C4 . . 119.6(4) ?
C16 C5 C6 . . 122.0(4) ?
C4 C5 C6 . . 118.4(4) ?
N1 C6 C5 . . 114.8(3) ?
N1 C6 C14 . . 106.3(3) ?
C5 C6 C14 . . 114.9(3) ?
N1 C6 H11 . . 106.8 ?
C5 C6 H11 . . 106.8 ?
C14 C6 H11 . . 106.8 ?
C8 C7 C12 . . 120.8(4) ?
C8 C7 S1 . . 119.6(4) ?
C12 C7 S1 . . 119.6(3) ?
C7 C8 C9 . . 119.4(5) ?
C7 C8 H18 . . 120.3 ?
C9 C8 H18 . . 120.3 ?
C8 C9 C10 . . 120.8(4) ?
C8 C9 H5 . . 119.6 ?
C10 C9 H5 . . 119.6 ?
C13 C10 C9 . . 118.1(4) ?
C13 C10 C11 . . 120.6(5) ?
C9 C10 C11 . . 121.3(4) ?
C10 C11 H2 . . 109.5 ?
C10 C11 H4 . . 109.5 ?
H2 C11 H4 . . 109.5 ?
C10 C11 H3 . . 109.5 ?
H2 C11 H3 . . 109.5 ?
H4 C11 H3 . . 109.5 ?
C13 C12 C7 . . 119.3(4) ?
C13 C12 H6 . . 120.4 ?
C7 C12 H6 . . 120.4 ?
C12 C13 C10 . . 121.7(5) ?
C12 C13 H7 . . 119.2 ?
C10 C13 H7 . . 119.2 ?
C21 C14 C15 . . 123.9(5) ?
C21 C14 C6 . . 120.4(5) ?
C15 C14 C6 . . 115.6(4) ?
C14 C15 H9 . . 109.5 ?
C14 C15 H10 . . 109.5 ?
H9 C15 H10 . . 109.5 ?
C14 C15 H8 . . 109.5 ?
H9 C15 H8 . . 109.5 ?
H10 C15 H8 . . 109.5 ?
C5 C16 C17 . . 121.1(4) ?
C5 C16 H12 . . 119.4 ?
C17 C16 H12 . . 119.4 ?
C18 C17 C16 . . 120.8(4) ?
C18 C17 H13 . . 119.6 ?
C16 C17 H13 . . 119.6 ?
C17 C18 C3 . . 120.7(4) ?
C17 C18 H17 . . 119.6 ?
C3 C18 H17 . . 119.6 ?
C20 C19 C1 . . 120.8(5) ?
C20 C19 H16 . . 119.6 ?
C1 C19 H16 . . 119.6 ?
C19 C20 C4 . . 121.2(4) ?
C19 C20 H15 . . 119.4 ?
C4 C20 H15 . . 119.4 ?
C23 C22 C39 . . 118.3(4) ?
C23 C22 C40 . . 121.2(5) ?
C39 C22 C40 . . 120.4(5) ?
C22 C23 C24 . . 121.5(5) ?
C22 C23 H22 . . 119.3 ?
C24 C23 H22 . . 119.3 ?
C25 C24 C23 . . 119.0(5) ?
C25 C24 H35 . . 120.5 ?
C23 C24 H35 . . 120.5 ?
C38 C25 C24 . . 121.0(4) ?
C38 C25 S2 . . 119.5(3) ?
C24 C25 S2 . . 119.4(3) ?
N2 C26 C42 . . 114.7(3) ?
N2 C26 C36 . . 106.5(3) ?
C42 C26 C36 . . 114.4(3) ?
N2 C26 H23 . . 106.9 ?
C42 C26 H23 . . 106.9 ?
C36 C26 H23 . . 106.9 ?
C34 C27 C28 . . 117.5(4) ?
C34 C27 C42 . . 119.5(4) ?
C28 C27 C42 . . 123.0(4) ?
C29 C28 C27 . . 121.1(4) ?
C29 C28 H26 . . 119.4 ?
C27 C28 H26 . . 119.4 ?
C28 C29 C30 . . 121.0(5) ?
C28 C29 H27 . . 119.5 ?
C30 C29 H27 . . 119.5 ?
C35 C30 C29 . . 119.7(4) ?
C35 C30 H20 . . 120.1 ?
C29 C30 H20 . . 120.1 ?
C42 C31 C32 . . 121.5(4) ?
C42 C31 H24 . . 119.2 ?
C32 C31 H24 . . 119.2 ?
C33 C32 C31 . . 121.0(4) ?
C33 C32 H29 . . 119.5 ?
C31 C32 H29 . . 119.5 ?
C32 C33 C34 . . 120.1(4) ?
C32 C33 H25 . . 119.9 ?
C34 C33 H25 . . 119.9 ?
C35 C34 C33 . . 121.5(4) ?
C35 C34 C27 . . 119.4(4) ?
C33 C34 C27 . . 119.1(4) ?
C30 C35 C34 . . 121.2(5) ?
C30 C35 H28 . . 119.4 ?
C34 C35 H28 . . 119.4 ?
C41 C36 C37 . . 125.3(5) ?
C41 C36 C26 . . 116.4(4) ?
C37 C36 C26 . . 118.2(4) ?
C36 C37 H31 . . 109.5 ?
C36 C37 H30 . . 109.5 ?
H31 C37 H30 . . 109.5 ?
C36 C37 H32 . . 109.5 ?
H31 C37 H32 . . 109.5 ?
H30 C37 H32 . . 109.5 ?
C25 C38 C39 . . 119.2(4) ?
C25 C38 H33 . . 120.4 ?
C39 C38 H33 . . 120.4 ?
C38 C39 C22 . . 121.0(5) ?
C38 C39 H34 . . 119.5 ?
C22 C39 H34 . . 119.5 ?
C22 C40 H36 . . 109.5 ?
C22 C40 H19 . . 109.5 ?
H36 C40 H19 . . 109.5 ?
C22 C40 H40 . . 109.5 ?
H36 C40 H40 . . 109.5 ?
H19 C40 H40 . . 109.5 ?
C36 C41 H41A . . 120.0 ?
C36 C41 H41B . . 120.0 ?
H41A C41 H41B . . 120.0 ?
C31 C42 C27 . . 118.9(4) ?
C31 C42 C26 . . 122.1(4) ?
C27 C42 C26 . . 119.0(4) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 S1 N1 C6 . . . . 30.7(4) ?
O2 S1 N1 C6 . . . . 159.2(3) ?
C7 S1 N1 C6 . . . . -85.5(4) ?
O4 S2 N2 C26 . . . . 23.3(4) ?
O3 S2 N2 C26 . . . . 152.4(3) ?
C25 S2 N2 C26 . . . . -93.1(4) ?
C19 C1 C2 C3 . . . . 0.9(6) ?
C1 C2 C3 C18 . . . . -178.4(4) ?
C1 C2 C3 C4 . . . . 1.5(6) ?
C2 C3 C4 C20 . . . . -2.1(6) ?
C18 C3 C4 C20 . . . . 177.8(4) ?
C2 C3 C4 C5 . . . . 177.6(4) ?
C18 C3 C4 C5 . . . . -2.5(6) ?
C20 C4 C5 C16 . . . . -179.0(4) ?
C3 C4 C5 C16 . . . . 1.3(5) ?
C20 C4 C5 C6 . . . . -0.6(6) ?
C3 C4 C5 C6 . . . . 179.7(4) ?
S1 N1 C6 C5 . . . . 92.1(4) ?
S1 N1 C6 C14 . . . . -139.7(3) ?
C16 C5 C6 N1 . . . . 11.4(5) ?
C4 C5 C6 N1 . . . . -166.8(3) ?
C16 C5 C6 C14 . . . . -112.2(4) ?
C4 C5 C6 C14 . . . . 69.5(5) ?
O1 S1 C7 C8 . . . . -6.8(4) ?
O2 S1 C7 C8 . . . . -136.7(4) ?
N1 S1 C7 C8 . . . . 109.0(4) ?
O1 S1 C7 C12 . . . . 175.4(3) ?
O2 S1 C7 C12 . . . . 45.6(4) ?
N1 S1 C7 C12 . . . . -68.7(4) ?
C12 C7 C8 C9 . . . . -1.3(6) ?
S1 C7 C8 C9 . . . . -179.0(3) ?
C7 C8 C9 C10 . . . . 0.6(7) ?
C8 C9 C10 C13 . . . . 0.1(7) ?
C8 C9 C10 C11 . . . . -179.1(4) ?
C8 C7 C12 C13 . . . . 1.1(6) ?
S1 C7 C12 C13 . . . . 178.9(3) ?
C7 C12 C13 C10 . . . . -0.4(7) ?
C9 C10 C13 C12 . . . . -0.2(6) ?
C11 C10 C13 C12 . . . . 179.0(4) ?
N1 C6 C14 C21 . . . . -87.1(5) ?
C5 C6 C14 C21 . . . . 41.0(6) ?
N1 C6 C14 C15 . . . . 89.8(5) ?
C5 C6 C14 C15 . . . . -142.1(4) ?
C4 C5 C16 C17 . . . . 1.2(6) ?
C6 C5 C16 C17 . . . . -177.1(4) ?
C5 C16 C17 C18 . . . . -2.6(7) ?
C16 C17 C18 C3 . . . . 1.4(7) ?
C2 C3 C18 C17 . . . . -179.0(4) ?
C4 C3 C18 C17 . . . . 1.1(6) ?
C2 C1 C19 C20 . . . . -2.7(7) ?
C1 C19 C20 C4 . . . . 2.1(7) ?
C3 C4 C20 C19 . . . . 0.3(6) ?
C5 C4 C20 C19 . . . . -179.4(4) ?
C39 C22 C23 C24 . . . . -0.2(7) ?
C40 C22 C23 C24 . . . . -178.5(4) ?
C22 C23 C24 C25 . . . . 0.1(7) ?
C23 C24 C25 C38 . . . . -0.3(6) ?
C23 C24 C25 S2 . . . . 178.8(3) ?
O4 S2 C25 C38 . . . . 177.4(3) ?
O3 S2 C25 C38 . . . . 48.1(4) ?
N2 S2 C25 C38 . . . . -66.3(4) ?
O4 S2 C25 C24 . . . . -1.8(4) ?
O3 S2 C25 C24 . . . . -131.0(3) ?
N2 S2 C25 C24 . . . . 114.6(3) ?
S2 N2 C26 C42 . . . . 96.2(4) ?
S2 N2 C26 C36 . . . . -136.2(3) ?
C34 C27 C28 C29 . . . . 1.7(6) ?
C42 C27 C28 C29 . . . . -179.4(4) ?
C27 C28 C29 C30 . . . . -0.3(6) ?
C28 C29 C30 C35 . . . . -1.4(6) ?
C42 C31 C32 C33 . . . . -0.5(7) ?
C31 C32 C33 C34 . . . . -0.2(6) ?
C32 C33 C34 C35 . . . . -179.1(4) ?
C32 C33 C34 C27 . . . . 0.3(6) ?
C28 C27 C34 C35 . . . . -1.5(5) ?
C42 C27 C34 C35 . . . . 179.6(4) ?
C28 C27 C34 C33 . . . . 179.1(4) ?
C42 C27 C34 C33 . . . . 0.1(6) ?
C29 C30 C35 C34 . . . . 1.6(6) ?
C33 C34 C35 C30 . . . . 179.2(4) ?
C27 C34 C35 C30 . . . . -0.2(6) ?
N2 C26 C36 C41 . . . . 87.9(5) ?
C42 C26 C36 C41 . . . . -144.4(4) ?
N2 C26 C36 C37 . . . . -89.2(5) ?
C42 C26 C36 C37 . . . . 38.5(6) ?
C24 C25 C38 C39 . . . . 0.7(6) ?
S2 C25 C38 C39 . . . . -178.4(3) ?
C25 C38 C39 C22 . . . . -0.9(7) ?
C23 C22 C39 C38 . . . . 0.6(7) ?
C40 C22 C39 C38 . . . . 178.9(4) ?
C32 C31 C42 C27 . . . . 0.9(6) ?
C32 C31 C42 C26 . . . . -178.5(4) ?
C34 C27 C42 C31 . . . . -0.8(6) ?
C28 C27 C42 C31 . . . . -179.7(4) ?
C34 C27 C42 C26 . . . . 178.7(3) ?
C28 C27 C42 C26 . . . . -0.2(6) ?
N2 C26 C42 C31 . . . . 10.5(5) ?
C36 C26 C42 C31 . . . . -113.0(4) ?
N2 C26 C42 C27 . . . . -169.0(3) ?
C36 C26 C42 C27 . . . . 67.6(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O3 1_655 0.88 2.25 3.011(5) 144.6 ?
N2 H2A O2 . 0.88 2.22 3.010(5) 149.6 ?
C6 H11 O1 . 1.00 2.39 2.906(5) 111.3 ?
C26 H23 O4 . 1.00 2.38 2.899(5) 111.4 ?



