# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20200612
_database_code_depnum_ccdc_archive 'CCDC 2039429'
loop_
_audit_author_name
_audit_author_address
'Songjin Guo'
; China Pharmaceutical University
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C38 H32 N2 O5 S2'
_chemical_formula_sum            'C38 H32 N2 O5 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         660.77

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9256(5)
_cell_length_b                   12.3957(6)
_cell_length_c                   13.8847(6)
_cell_angle_alpha                71.510(2)
_cell_angle_beta                 73.074(2)
_cell_angle_gamma                72.150(2)
_cell_volume                     1657.87(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      3.4366
_cell_measurement_theta_max      72.3635
_cell_measurement_temperature    302.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.078
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692

_exptl_absorpt_coefficient_mu    1.839
_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  0.6408
_exptl_absorpt_correction_T_max  0.7536

_exptl_special_details           
;
;

_diffrn_ambient_temperature      302.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            32421
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         72.36
_diffrn_reflns_theta_full        72.36
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             6516
_reflns_number_gt                5207
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1039
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_number_reflns         6516
_refine_ls_number_parameters     428
_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)+(0.0516P)²+0.1585P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0021(2)

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 vV6.2.12'
_computing_cell_refinement       'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_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 0.90232(4) 0.58873(4) 0.79191(4) 0.05852(13) Uani d . . . 1 . .
N N1 0.77949(15) 0.53481(13) 0.79518(12) 0.0574(4) Uani d . . . 1 . .
O O1 0.94120(14) 0.64873(14) 0.68648(11) 0.0735(4) Uani d . . . 1 . .
C C1 0.5240(2) 0.38273(17) 0.92931(16) 0.0654(5) Uani d . . . 1 . .
H H1 0.443276 0.384776 0.918308 0.078 Uiso calc U . R 1 . .
C C2 0.5711(3) 0.30414(18) 1.01364(17) 0.0762(6) Uani d . . . 1 . .
H H2 0.520896 0.253199 1.060275 0.091 Uiso calc U . R 1 . .
S S2 0.36498(4) 0.90943(3) 0.38827(3) 0.04971(12) Uani d . . . 1 . .
N N2 0.45567(13) 0.80476(12) 0.46711(11) 0.0485(3) Uani d . . . 1 . .
O O2 0.99340(13) 0.49390(14) 0.84289(12) 0.0744(4) Uani d . . . 1 . .
O O3 0.30699(14) 1.00533(10) 0.43496(12) 0.0646(3) Uani d . . . 1 . .
C C3 0.6914(3) 0.29989(18) 1.02993(16) 0.0768(6) Uani d . . . 1 . .
H H3 0.72025 0.245852 1.087526 0.092 Uiso calc U . R 1 . .
O O4 0.45082(13) 0.92632(12) 0.28841(10) 0.0657(3) Uani d . . . 1 . .
C C4 0.7703(2) 0.37303(17) 0.96369(15) 0.0662(5) Uani d . . . 1 . .
H H4 0.851395 0.369457 0.975061 0.079 Uiso calc U . R 1 . .
C C5 0.72227(18) 0.45282(14) 0.87859(13) 0.0523(4) Uani d . . . 1 . .
O O5 0.06678(16) 1.06216(15) 0.82833(13) 0.0830(4) Uani d . . . 1 . .
C C6 0.60046(17) 0.45905(14) 0.86096(13) 0.0515(4) Uani d . . . 1 . .
C C7 0.58158(17) 0.54937(14) 0.76678(13) 0.0511(4) Uani d . . . 1 . .
C C8 0.68822(18) 0.59333(15) 0.73025(13) 0.0553(4) Uani d . . . 1 . .
H H8 0.70067 0.653646 0.670767 0.066 Uiso calc U . R 1 . .
C C9 0.46137(19) 0.58218(17) 0.72161(15) 0.0606(4) Uani d . . . 1 . .
H H9A 0.439228 0.510916 0.72479 0.073 Uiso calc U . R 1 . .
H H9AB 0.388232 0.624856 0.764786 0.073 Uiso calc U . R 1 . .
C C10 0.47583(16) 0.65508(15) 0.61139(13) 0.0517(4) Uani d . . . 1 . .
C C11 0.40899(16) 0.76699(14) 0.57753(13) 0.0485(4) Uani d . . . 1 . .
C C13 0.54996(15) 0.70817(14) 0.43387(13) 0.0485(4) Uani d . . . 1 . .
C C12 0.56488(16) 0.61698(14) 0.52324(14) 0.0512(4) Uani d . . . 1 . .
C C14 0.62328(18) 0.69628(17) 0.33611(15) 0.0581(4) Uani d . . . 1 . .
H H14 0.612161 0.75677 0.276864 0.07 Uiso calc U . R 1 . .
C C15 0.71371(19) 0.59079(18) 0.33018(17) 0.0645(5) Uani d . . . 1 . .
H H15 0.764202 0.580548 0.265641 0.077 Uiso calc U . R 1 . .
C C16 0.7307(2) 0.49997(17) 0.41839(19) 0.0682(5) Uani d . . . 1 . .
H H16 0.792704 0.430391 0.412209 0.082 Uiso calc U . R 1 . .
C C18 0.24044(16) 0.84939(14) 0.38532(13) 0.0486(4) Uani d . . . 1 . .
C C17 0.65679(19) 0.51218(16) 0.51451(17) 0.0631(5) Uani d . . . 1 . .
H H17 0.667929 0.451021 0.573318 0.076 Uiso calc U . R 1 . .
C C19 0.2645(2) 0.78277(17) 0.31628(17) 0.0650(5) Uani d . . . 1 . .
H H19 0.344609 0.772217 0.268971 0.078 Uiso calc U . R 1 . .
C C20 0.1670(3) 0.73181(19) 0.3186(2) 0.0827(7) Uani d . . . 1 . .
H H20 0.182479 0.686298 0.272503 0.099 Uiso calc U . R 1 . .
C C21 0.0470(2) 0.74714(19) 0.3883(2) 0.0816(7) Uani d . . . 1 . .
C C22 0.0239(2) 0.8174(2) 0.4545(2) 0.0803(7) Uani d . . . 1 . .
H H22 -0.057454 0.830499 0.499895 0.096 Uiso calc U . R 1 . .
C C23 0.12034(18) 0.86861(18) 0.45419(16) 0.0632(5) Uani d . . . 1 . .
H H23 0.104614 0.915137 0.49952 0.076 Uiso calc U . R 1 . .
C C24 -0.0571(4) 0.6879(3) 0.3926(4) 0.1381(16) Uani d . . . 1 . .
H H24A -0.052289 0.682127 0.324212 0.207 Uiso calc U . R 1 . .
H H24B -0.142543 0.732958 0.418019 0.207 Uiso calc U . R 1 . .
H H24C -0.042647 0.610856 0.438415 0.207 Uiso calc U . R 1 . .
C C25 0.31369(16) 0.84496(15) 0.64073(13) 0.0513(4) Uani d . . . 1 . .
C C26 0.19206(17) 0.82371(16) 0.69536(15) 0.0571(4) Uani d . . . 1 . .
H H26 0.167708 0.760776 0.689608 0.068 Uiso calc U . R 1 . .
C C27 0.10603(18) 0.89385(17) 0.75822(16) 0.0621(4) Uani d . . . 1 . .
H H27 0.024184 0.878805 0.793767 0.075 Uiso calc U . R 1 . .
C C28 0.1426(2) 0.98703(18) 0.76798(15) 0.0624(4) Uani d . . . 1 . .
C C29 0.2641(2) 1.0086(2) 0.71428(18) 0.0715(5) Uani d . . . 1 . .
H H29 0.288843 1.07098 0.720634 0.086 Uiso calc U . R 1 . .
C C30 0.3480(2) 0.93916(19) 0.65200(17) 0.0654(5) Uani d . . . 1 . .
H H30 0.429587 0.954813 0.616396 0.079 Uiso calc U . R 1 . .
C C31 -0.0579(3) 1.0441(3) 0.8842(2) 0.0939(8) Uani d . . . 1 . .
H H31A -0.109039 1.048421 0.836815 0.141 Uiso calc U . R 1 . .
H H31B -0.101787 1.10323 0.921836 0.141 Uiso calc U . R 1 . .
H H31C -0.048169 0.96828 0.932233 0.141 Uiso calc U . R 1 . .
C C32 0.83342(16) 0.69111(16) 0.86666(14) 0.0545(4) Uani d . . . 1 . .
C C33 0.8524(2) 0.66447(19) 0.96736(15) 0.0657(5) Uani d . . . 1 . .
H H33 0.901067 0.591082 0.995946 0.079 Uiso calc U . R 1 . .
C C34 0.7993(2) 0.7466(2) 1.02416(16) 0.0724(5) Uani d . . . 1 . .
H H34 0.813293 0.728213 1.091067 0.087 Uiso calc U . R 1 . .
C C35 0.7254(2) 0.85644(19) 0.98442(16) 0.0656(5) Uani d . . . 1 . .
C C36 0.7074(2) 0.88144(19) 0.88426(16) 0.0693(5) Uani d . . . 1 . .
H H36 0.657857 0.954641 0.856292 0.083 Uiso calc U . R 1 . .
C C37 0.7606(2) 0.80130(17) 0.82490(15) 0.0637(5) Uani d . . . 1 . .
H H37 0.747951 0.820559 0.757503 0.076 Uiso calc U . R 1 . .
C C38 0.6681(3) 0.9463(3) 1.0471(2) 0.0905(7) Uani d . . . 1 . .
H H38A 0.650472 1.022972 1.001202 0.136 Uiso calc U . R 1 . .
H H38B 0.729539 0.942031 1.086221 0.136 Uiso calc U . R 1 . .
H H38C 0.587545 0.931257 1.093902 0.136 Uiso calc U . R 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 . 1.4204(15) ?
S1 O2 . 1.4277(14) ?
S1 N1 . 1.6567(16) ?
S1 C32 . 1.746(2) ?
N1 C5 . 1.409(2) ?
N1 C8 . 1.414(2) ?
C1 C2 . 1.380(3) ?
C1 C6 . 1.395(3) ?
C1 H1 . 0.93 ?
C2 C3 . 1.381(4) ?
C2 H2 . 0.93 ?
S2 O3 . 1.4223(14) ?
S2 O4 . 1.4229(14) ?
S2 N2 . 1.6751(13) ?
S2 C18 . 1.7548(16) ?
N2 C13 . 1.423(2) ?
N2 C11 . 1.437(2) ?
C3 C4 . 1.378(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.397(2) ?
C4 H4 . 0.93 ?
C5 C6 . 1.397(3) ?
O5 C28 . 1.369(3) ?
O5 C31 . 1.403(3) ?
C6 C7 . 1.447(2) ?
C7 C8 . 1.335(3) ?
C7 C9 . 1.508(2) ?
C8 H8 . 0.93 ?
C9 C10 . 1.501(2) ?
C9 H9A . 0.97 ?
C9 H9AB . 0.97 ?
C10 C11 . 1.358(2) ?
C10 C12 . 1.435(3) ?
C11 C25 . 1.476(3) ?
C13 C14 . 1.388(3) ?
C13 C12 . 1.400(2) ?
C12 C17 . 1.393(3) ?
C14 C15 . 1.386(3) ?
C14 H14 . 0.93 ?
C15 C16 . 1.390(3) ?
C15 H15 . 0.93 ?
C16 C17 . 1.372(3) ?
C16 H16 . 0.93 ?
C18 C19 . 1.376(3) ?
C18 C23 . 1.384(3) ?
C17 H17 . 0.93 ?
C19 C20 . 1.383(3) ?
C19 H19 . 0.93 ?
C20 C21 . 1.384(4) ?
C20 H20 . 0.93 ?
C21 C22 . 1.380(4) ?
C21 C24 . 1.510(3) ?
C22 C23 . 1.385(3) ?
C22 H22 . 0.93 ?
C23 H23 . 0.93 ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C25 C26 . 1.383(2) ?
C25 C30 . 1.395(3) ?
C26 C27 . 1.380(3) ?
C26 H26 . 0.93 ?
C27 C28 . 1.388(3) ?
C27 H27 . 0.93 ?
C28 C29 . 1.379(3) ?
C29 C30 . 1.362(3) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
C31 H31A . 0.96 ?
C31 H31B . 0.96 ?
C31 H31C . 0.96 ?
C32 C37 . 1.391(2) ?
C32 C33 . 1.393(3) ?
C33 C34 . 1.370(3) ?
C33 H33 . 0.93 ?
C34 C35 . 1.385(3) ?
C34 H34 . 0.93 ?
C35 C36 . 1.385(3) ?
C35 C38 . 1.503(3) ?
C36 C37 . 1.375(3) ?
C36 H36 . 0.93 ?
C37 H37 . 0.93 ?
C38 H38A . 0.96 ?
C38 H38B . 0.96 ?
C38 H38C . 0.96 ?

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 . . 120.79(10) ?
O1 S1 N1 . . 105.48(8) ?
O2 S1 N1 . . 106.42(9) ?
O1 S1 C32 . . 108.73(9) ?
O2 S1 C32 . . 108.82(9) ?
N1 S1 C32 . . 105.56(8) ?
C5 N1 C8 . . 107.57(14) ?
C5 N1 S1 . . 126.72(12) ?
C8 N1 S1 . . 122.52(12) ?
C2 C1 C6 . . 118.4(2) ?
C2 C1 H1 . . 120.8 ?
C6 C1 H1 . . 120.8 ?
C1 C2 C3 . . 121.1(2) ?
C1 C2 H2 . . 119.5 ?
C3 C2 H2 . . 119.5 ?
O3 S2 O4 . . 119.28(9) ?
O3 S2 N2 . . 107.50(8) ?
O4 S2 N2 . . 105.26(7) ?
O3 S2 C18 . . 109.13(8) ?
O4 S2 C18 . . 109.03(9) ?
N2 S2 C18 . . 105.78(7) ?
C13 N2 C11 . . 107.60(13) ?
C13 N2 S2 . . 122.05(11) ?
C11 N2 S2 . . 123.46(11) ?
C4 C3 C2 . . 122.20(18) ?
C4 C3 H3 . . 118.9 ?
C2 C3 H3 . . 118.9 ?
C3 C4 C5 . . 116.6(2) ?
C3 C4 H4 . . 121.7 ?
C5 C4 H4 . . 121.7 ?
C4 C5 C6 . . 122.12(18) ?
C4 C5 N1 . . 130.92(18) ?
C6 C5 N1 . . 106.91(14) ?
C28 O5 C31 . . 117.6(2) ?
C1 C6 C5 . . 119.53(16) ?
C1 C6 C7 . . 132.54(17) ?
C5 C6 C7 . . 107.92(15) ?
C8 C7 C6 . . 107.45(14) ?
C8 C7 C9 . . 128.65(15) ?
C6 C7 C9 . . 123.89(16) ?
C7 C8 N1 . . 110.08(15) ?
C7 C8 H8 . . 125.0 ?
N1 C8 H8 . . 125.0 ?
C10 C9 C7 . . 114.96(15) ?
C10 C9 H9A . . 108.5 ?
C7 C9 H9A . . 108.5 ?
C10 C9 H9AB . . 108.5 ?
C7 C9 H9AB . . 108.5 ?
H9A C9 H9AB . . 107.5 ?
C11 C10 C12 . . 108.30(15) ?
C11 C10 C9 . . 126.71(18) ?
C12 C10 C9 . . 124.99(16) ?
C10 C11 N2 . . 108.58(15) ?
C10 C11 C25 . . 127.78(16) ?
N2 C11 C25 . . 123.38(14) ?
C14 C13 C12 . . 121.60(16) ?
C14 C13 N2 . . 131.53(15) ?
C12 C13 N2 . . 106.82(15) ?
C17 C12 C13 . . 119.44(18) ?
C17 C12 C10 . . 131.96(17) ?
C13 C12 C10 . . 108.60(14) ?
C15 C14 C13 . . 117.46(18) ?
C15 C14 H14 . . 121.3 ?
C13 C14 H14 . . 121.3 ?
C14 C15 C16 . . 121.6(2) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C17 C16 C15 . . 120.51(18) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C19 C18 C23 . . 121.32(17) ?
C19 C18 S2 . . 119.67(15) ?
C23 C18 S2 . . 119.00(14) ?
C16 C17 C12 . . 119.41(18) ?
C16 C17 H17 . . 120.3 ?
C12 C17 H17 . . 120.3 ?
C18 C19 C20 . . 118.7(2) ?
C18 C19 H19 . . 120.7 ?
C20 C19 H19 . . 120.7 ?
C19 C20 C21 . . 121.3(2) ?
C19 C20 H20 . . 119.3 ?
C21 C20 H20 . . 119.3 ?
C22 C21 C20 . . 118.8(2) ?
C22 C21 C24 . . 120.3(3) ?
C20 C21 C24 . . 120.9(3) ?
C21 C22 C23 . . 120.9(2) ?
C21 C22 H22 . . 119.5 ?
C23 C22 H22 . . 119.5 ?
C18 C23 C22 . . 118.9(2) ?
C18 C23 H23 . . 120.6 ?
C22 C23 H23 . . 120.6 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 C30 . . 117.91(18) ?
C26 C25 C11 . . 121.79(16) ?
C30 C25 C11 . . 120.18(16) ?
C27 C26 C25 . . 121.43(17) ?
C27 C26 H26 . . 119.3 ?
C25 C26 H26 . . 119.3 ?
C26 C27 C28 . . 119.46(18) ?
C26 C27 H27 . . 120.3 ?
C28 C27 H27 . . 120.3 ?
O5 C28 C29 . . 115.42(19) ?
O5 C28 C27 . . 125.02(19) ?
C29 C28 C27 . . 119.56(19) ?
C30 C29 C28 . . 120.51(19) ?
C30 C29 H29 . . 119.7 ?
C28 C29 H29 . . 119.7 ?
C29 C30 C25 . . 121.12(18) ?
C29 C30 H30 . . 119.4 ?
C25 C30 H30 . . 119.4 ?
O5 C31 H31A . . 109.5 ?
O5 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
O5 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C37 C32 C33 . . 119.42(19) ?
C37 C32 S1 . . 119.84(14) ?
C33 C32 S1 . . 120.73(15) ?
C34 C33 C32 . . 119.85(18) ?
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
C33 C34 C35 . . 121.64(18) ?
C33 C34 H34 . . 119.2 ?
C35 C34 H34 . . 119.2 ?
C36 C35 C34 . . 117.8(2) ?
C36 C35 C38 . . 121.0(2) ?
C34 C35 C38 . . 121.3(2) ?
C37 C36 C35 . . 121.99(18) ?
C37 C36 H36 . . 119.0 ?
C35 C36 H36 . . 119.0 ?
C36 C37 C32 . . 119.34(17) ?
C36 C37 H37 . . 120.3 ?
C32 C37 H37 . . 120.3 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 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_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 C5 . . . . 168.91(16) ?
O2 S1 N1 C5 . . . . 39.47(18) ?
C32 S1 N1 C5 . . . . -76.07(17) ?
O1 S1 N1 C8 . . . . -33.87(18) ?
O2 S1 N1 C8 . . . . -163.31(15) ?
C32 S1 N1 C8 . . . . 81.16(17) ?
C6 C1 C2 C3 . . . . -0.6(3) ?
O3 S2 N2 C13 . . . . -165.62(12) ?
O4 S2 N2 C13 . . . . -37.48(14) ?
C18 S2 N2 C13 . . . . 77.88(14) ?
O3 S2 N2 C11 . . . . 47.10(15) ?
O4 S2 N2 C11 . . . . 175.24(13) ?
C18 S2 N2 C11 . . . . -69.40(14) ?
C1 C2 C3 C4 . . . . 0.0(4) ?
C2 C3 C4 C5 . . . . 0.2(3) ?
C3 C4 C5 C6 . . . . 0.1(3) ?
C3 C4 C5 N1 . . . . -176.86(19) ?
C8 N1 C5 C4 . . . . 179.84(19) ?
S1 N1 C5 C4 . . . . -20.2(3) ?
C8 N1 C5 C6 . . . . 2.5(2) ?
S1 N1 C5 C6 . . . . 162.47(14) ?
C2 C1 C6 C5 . . . . 0.9(3) ?
C2 C1 C6 C7 . . . . 179.4(2) ?
C4 C5 C6 C1 . . . . -0.7(3) ?
N1 C5 C6 C1 . . . . 176.90(17) ?
C4 C5 C6 C7 . . . . -179.54(17) ?
N1 C5 C6 C7 . . . . -1.91(19) ?
C1 C6 C7 C8 . . . . -178.0(2) ?
C5 C6 C7 C8 . . . . 0.6(2) ?
C1 C6 C7 C9 . . . . 1.2(3) ?
C5 C6 C7 C9 . . . . 179.80(17) ?
C6 C7 C8 N1 . . . . 1.0(2) ?
C9 C7 C8 N1 . . . . -178.16(18) ?
C5 N1 C8 C7 . . . . -2.2(2) ?
S1 N1 C8 C7 . . . . -163.21(14) ?
C8 C7 C9 C10 . . . . 13.8(3) ?
C6 C7 C9 C10 . . . . -165.21(17) ?
C7 C9 C10 C11 . . . . -115.0(2) ?
C7 C9 C10 C12 . . . . 64.7(2) ?
C12 C10 C11 N2 . . . . -1.43(17) ?
C9 C10 C11 N2 . . . . 178.27(15) ?
C12 C10 C11 C25 . . . . -175.59(15) ?
C9 C10 C11 C25 . . . . 4.1(3) ?
C13 N2 C11 C10 . . . . 2.97(16) ?
S2 N2 C11 C10 . . . . 154.25(12) ?
C13 N2 C11 C25 . . . . 177.44(14) ?
S2 N2 C11 C25 . . . . -31.3(2) ?
C11 N2 C13 C14 . . . . 179.05(16) ?
S2 N2 C13 C14 . . . . 27.3(2) ?
C11 N2 C13 C12 . . . . -3.31(16) ?
S2 N2 C13 C12 . . . . -155.08(11) ?
C14 C13 C12 C17 . . . . 1.0(2) ?
N2 C13 C12 C17 . . . . -176.95(15) ?
C14 C13 C12 C10 . . . . -179.60(15) ?
N2 C13 C12 C10 . . . . 2.47(17) ?
C11 C10 C12 C17 . . . . 178.66(18) ?
C9 C10 C12 C17 . . . . -1.0(3) ?
C11 C10 C12 C13 . . . . -0.66(18) ?
C9 C10 C12 C13 . . . . 179.63(15) ?
C12 C13 C14 C15 . . . . -0.9(2) ?
N2 C13 C14 C15 . . . . 176.48(16) ?
C13 C14 C15 C16 . . . . 0.1(3) ?
C14 C15 C16 C17 . . . . 0.6(3) ?
O3 S2 C18 C19 . . . . 159.14(14) ?
O4 S2 C18 C19 . . . . 27.28(16) ?
N2 S2 C18 C19 . . . . -85.48(15) ?
O3 S2 C18 C23 . . . . -21.98(16) ?
O4 S2 C18 C23 . . . . -153.84(13) ?
N2 S2 C18 C23 . . . . 93.40(14) ?
C15 C16 C17 C12 . . . . -0.5(3) ?
C13 C12 C17 C16 . . . . -0.3(3) ?
C10 C12 C17 C16 . . . . -179.53(17) ?
C23 C18 C19 C20 . . . . -1.8(3) ?
S2 C18 C19 C20 . . . . 177.01(15) ?
C18 C19 C20 C21 . . . . 0.3(3) ?
C19 C20 C21 C22 . . . . 1.7(3) ?
C19 C20 C21 C24 . . . . -178.0(2) ?
C20 C21 C22 C23 . . . . -2.2(3) ?
C24 C21 C22 C23 . . . . 177.4(2) ?
C19 C18 C23 C22 . . . . 1.3(3) ?
S2 C18 C23 C22 . . . . -177.53(15) ?
C21 C22 C23 C18 . . . . 0.7(3) ?
C10 C11 C25 C26 . . . . -68.1(2) ?
N2 C11 C25 C26 . . . . 118.52(18) ?
C10 C11 C25 C30 . . . . 107.9(2) ?
N2 C11 C25 C30 . . . . -65.5(2) ?
C30 C25 C26 C27 . . . . 0.8(3) ?
C11 C25 C26 C27 . . . . 176.85(16) ?
C25 C26 C27 C28 . . . . -0.8(3) ?
C31 O5 C28 C29 . . . . 179.8(2) ?
C31 O5 C28 C27 . . . . -0.4(3) ?
C26 C27 C28 O5 . . . . -179.48(18) ?
C26 C27 C28 C29 . . . . 0.4(3) ?
O5 C28 C29 C30 . . . . 179.8(2) ?
C27 C28 C29 C30 . . . . 0.0(3) ?
C28 C29 C30 C25 . . . . 0.1(3) ?
C26 C25 C30 C29 . . . . -0.4(3) ?
C11 C25 C30 C29 . . . . -176.58(19) ?
O1 S1 C32 C37 . . . . 34.65(17) ?
O2 S1 C32 C37 . . . . 168.00(15) ?
N1 S1 C32 C37 . . . . -78.12(16) ?
O1 S1 C32 C33 . . . . -144.25(16) ?
O2 S1 C32 C33 . . . . -10.89(19) ?
N1 S1 C32 C33 . . . . 102.99(16) ?
C37 C32 C33 C34 . . . . 0.1(3) ?
S1 C32 C33 C34 . . . . 178.96(17) ?
C32 C33 C34 C35 . . . . 0.6(3) ?
C33 C34 C35 C36 . . . . -0.5(3) ?
C33 C34 C35 C38 . . . . -179.7(2) ?
C34 C35 C36 C37 . . . . -0.1(3) ?
C38 C35 C36 C37 . . . . 179.0(2) ?
C35 C36 C37 C32 . . . . 0.8(3) ?
C33 C32 C37 C36 . . . . -0.7(3) ?
S1 C32 C37 C36 . . . . -179.64(16) ?

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
C4 H4 O2 . 0.93 2.48 3.044(3) 118.9 ?
C14 H14 O4 . 0.93 2.31 2.891(2) 120.2 ?
C33 H33 O2 2_767 0.93 2.59 3.303(2) 133.8 ?

