# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2130504'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

#===============================================================================

# start validation reply form

_vrf_PLAT430_I                   
;
PROBLEM:   Short Inter D...A Contact O4 ..O8 . 2.75 Ang.         
RESPONSE: Although this is in the lower range, similar contacts between nitro
 groups have been reported in the CCDC database before.
;

# end validation reply form

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C15 H17 N3 O5 S)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C15 H17 N3 O5 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         351.38
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   6.5937(6)
_cell_length_b                   22.424(2)
_cell_length_c                   10.7128(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.951(3)
_cell_angle_gamma                90
_cell_volume                     1568.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.6430
_cell_measurement_theta_max      27.1651
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.067
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.239
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7175
_exptl_absorpt_correction_T_max  0.7455

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           2-20 s per frame
dx                                  50 mm
4392 frames measured in 14 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            54792
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6656
# number of observed reflections (> n sig(I))
_reflns_number_gt                6512
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0417P)²+0.6965P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed


_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.017(7)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ad

_refine_ls_number_reflns         6656
_refine_ls_number_parameters     441
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.046

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S Uani 0.25786(9) 0.60642(3) 0.28843(6) 1.000 0.0189(2) d . . .
S2 S Uani 0.78410(10) 0.39616(3) 0.16675(6) 1.000 0.0220(2) d . . .
O1 O Uani 0.4080(3) 0.61322(9) 0.39787(18) 1.000 0.0261(5) d . . .
O2 O Uani 0.0755(3) 0.57250(8) 0.2945(2) 1.000 0.0263(6) d . . .
O3 O Uani 0.8553(3) 0.51476(11) -0.1233(2) 1.000 0.0352(7) d . . .
O4 O Uani 0.5890(3) 0.45955(8) -0.18113(19) 1.000 0.0297(6) d . . .
O5 O Uani 0.1762(3) 0.78586(9) 0.3246(2) 1.000 0.0311(6) d . . .
N1 N Uani 0.2039(4) 0.67494(10) 0.2438(2) 1.000 0.0240(6) d . . .
N2 N Uani 0.0258(3) 0.68302(10) 0.1584(2) 1.000 0.0236(7) d . . .
N3 N Uani 0.6797(4) 0.49803(10) -0.1149(2) 1.000 0.0231(7) d . . .
C1 C Uani 0.3795(4) 0.57583(11) 0.1660(2) 1.000 0.0175(7) d . . .
C2 C Uani 0.2744(4) 0.53458(12) 0.0836(3) 1.000 0.0209(7) d . . .
C3 C Uani 0.3727(4) 0.50962(11) -0.0104(3) 1.000 0.0207(7) d . . .
C4 C Uani 0.5721(4) 0.52658(11) -0.0179(2) 1.000 0.0196(7) d . . .
C5 C Uani 0.6781(4) 0.56765(11) 0.0628(2) 1.000 0.0208(7) d . . .
C6 C Uani 0.5800(4) 0.59241(11) 0.1566(2) 1.000 0.0203(7) d . . .
O6 O Uani 0.9618(3) 0.43093(9) 0.1551(2) 1.000 0.0349(7) d . . .
O7 O Uani 0.6227(3) 0.39022(9) 0.06408(19) 1.000 0.0316(6) d . . .
C8 C Uani -0.0483(4) 0.73612(12) 0.1478(3) 1.000 0.0249(8) d . . .
O8 O Uani 0.4816(3) 0.54612(9) 0.64005(19) 1.000 0.0306(6) d . . .
O9 O Uani 0.2133(3) 0.49107(12) 0.5894(2) 1.000 0.0411(8) d . . .
C9 C Uani -0.2416(5) 0.74513(14) 0.0562(3) 1.000 0.0342(9) d . . .
O10 O Uani 0.7380(3) 0.21638(9) 0.2155(2) 1.000 0.0290(6) d . . .
C10 C Uani -0.4066(5) 0.77593(16) 0.1170(4) 1.000 0.0486(13) d . . .
C11 C Uani -0.3361(6) 0.83714(17) 0.1697(5) 1.000 0.0571(14) d . . .
C12 C Uani -0.1461(5) 0.83036(13) 0.2681(4) 1.000 0.0394(10) d . . .
C13 C Uani 0.0177(4) 0.79172(12) 0.2179(3) 1.000 0.0242(8) d . . .
C14 C Uani 0.0290(6) 0.87748(13) 0.2754(3) 1.000 0.0351(10) d . . .
C15 C Uani 0.1882(6) 0.84789(14) 0.3712(3) 1.000 0.0420(10) d . . .
C16 C Uani 0.0822(6) 0.84923(14) 0.1528(3) 1.000 0.0378(10) d . . .
N4 N Uani 0.8548(3) 0.32759(10) 0.1972(2) 1.000 0.0227(6) d . . .
N5 N Uani 1.0223(3) 0.31786(10) 0.2903(2) 1.000 0.0215(6) d . . .
N6 N Uani 0.3881(4) 0.50655(11) 0.5780(2) 1.000 0.0265(7) d . . .
C17 C Uani 0.6737(4) 0.42516(11) 0.2958(2) 1.000 0.0186(7) d . . .
C18 C Uani 0.4741(4) 0.40899(12) 0.3089(3) 1.000 0.0230(7) d . . .
C19 C Uani 0.3807(4) 0.43442(13) 0.4045(3) 1.000 0.0233(7) d . . .
C20 C Uani 0.4910(4) 0.47601(12) 0.4824(2) 1.000 0.0207(7) d . . .
C21 C Uani 0.6907(4) 0.49140(12) 0.4725(3) 1.000 0.0239(8) d . . .
C22 C Uani 0.7826(4) 0.46587(12) 0.3768(3) 1.000 0.0229(7) d . . .
C24 C Uani 1.0613(4) 0.26350(12) 0.3197(2) 1.000 0.0205(7) d . . .
C25 C Uani 1.2491(4) 0.25067(13) 0.4133(3) 1.000 0.0284(8) d . . .
C26 C Uani 1.2045(5) 0.20509(14) 0.5153(3) 1.000 0.0360(9) d . . .
C27 C Uani 1.1270(5) 0.14598(13) 0.4569(3) 1.000 0.0306(8) d . . .
C28 C Uani 0.9295(4) 0.15763(12) 0.3698(3) 1.000 0.0254(8) d . . .
C29 C Uani 0.9485(4) 0.20861(11) 0.2745(2) 1.000 0.0199(7) d . . .
C30 C Uani 0.8729(4) 0.12199(12) 0.2446(3) 1.000 0.0278(8) d . . .
C31 C Uani 0.6752(5) 0.15376(13) 0.1908(4) 1.000 0.0370(9) d . . .
C32 C Uani 1.0295(4) 0.16124(12) 0.1876(3) 1.000 0.0243(7) d . . .
H1 H Uiso 0.238(6) 0.7029(19) 0.299(4) 1.000 0.041(10) d . . .
H2 H Uiso 0.13760 0.52371 0.09171 1.000 0.0250 c RU . .
H3 H Uiso 0.30451 0.48158 -0.06809 1.000 0.0250 c RU . .
H5 H Uiso 0.81460 0.57856 0.05403 1.000 0.0250 c RU . .
H6 H Uiso 0.64902 0.62044 0.21401 1.000 0.0240 c RU . .
H9A H Uiso -0.20967 0.76933 -0.01592 1.000 0.0410 c RU . .
H9B H Uiso -0.29291 0.70590 0.02318 1.000 0.0410 c RU . .
H10A H Uiso -0.44400 0.75071 0.18610 1.000 0.0580 c RU . .
H10B H Uiso -0.53006 0.78088 0.05385 1.000 0.0580 c RU . .
H11A H Uiso -0.30404 0.86313 0.10032 1.000 0.0690 c RU . .
H11B H Uiso -0.44744 0.85612 0.20872 1.000 0.0690 c RU . .
H12 H Uiso -0.17794 0.81742 0.35255 1.000 0.0470 c RU . .
H14 H Uiso -0.00089 0.92107 0.28021 1.000 0.0420 c RU . .
H15A H Uiso 0.32598 0.86516 0.36972 1.000 0.0500 c RU . .
H15B H Uiso 0.15155 0.85077 0.45758 1.000 0.0500 c RU . .
H16A H Uiso 0.22861 0.85125 0.14172 1.000 0.0450 c RU . .
H16B H Uiso -0.00891 0.86084 0.07523 1.000 0.0450 c RU . .
H4 H Uiso 0.755(5) 0.2981(16) 0.192(3) 1.000 0.024(8) d . . .
H18 H Uiso 0.40242 0.38084 0.25300 1.000 0.0280 c RU . .
H19 H Uiso 0.24527 0.42368 0.41623 1.000 0.0280 c RU . .
H21 H Uiso 0.76326 0.51880 0.52978 1.000 0.0290 c RU . .
H22 H Uiso 0.91909 0.47614 0.36657 1.000 0.0270 c RU . .
H25A H Uiso 1.29940 0.28832 0.45487 1.000 0.0340 c RU . .
H25B H Uiso 1.35841 0.23472 0.36797 1.000 0.0340 c RU . .
H26A H Uiso 1.33124 0.19806 0.57460 1.000 0.0430 c RU . .
H26B H Uiso 1.10056 0.22192 0.56382 1.000 0.0430 c RU . .
H27A H Uiso 1.23031 0.12850 0.40880 1.000 0.0370 c RU . .
H27B H Uiso 1.10225 0.11752 0.52379 1.000 0.0370 c RU . .
H28 H Uiso 0.80977 0.16308 0.41675 1.000 0.0310 c RU . .
H30 H Uiso 0.88278 0.07750 0.24334 1.000 0.0330 c RU . .
H31A H Uiso 0.63813 0.14590 0.09956 1.000 0.0440 c RU . .
H31B H Uiso 0.55960 0.14247 0.23586 1.000 0.0440 c RU . .
H32A H Uiso 0.99623 0.16908 0.09611 1.000 0.0290 c RU . .
H32B H Uiso 1.17463 0.14971 0.21148 1.000 0.0290 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.434(2) . . yes
S1 O2 1.432(2) . . yes
S1 N1 1.634(2) . . yes
S1 C1 1.768(2) . . yes
S2 O7 1.427(2) . . yes
S2 N4 1.627(2) . . yes
S2 O6 1.427(2) . . yes
S2 C17 1.773(2) . . yes
O3 N3 1.232(3) . . yes
O4 N3 1.220(3) . . yes
O5 C13 1.444(4) . . yes
O5 C15 1.476(4) . . yes
N1 N2 1.397(3) . . yes
N2 C8 1.286(3) . . yes
N3 C4 1.482(3) . . yes
C1 C2 1.395(4) . . no
C1 C6 1.390(4) . . no
N1 H1 0.87(4) . . no
C2 C3 1.389(4) . . no
C3 C4 1.382(4) . . no
C4 C5 1.385(3) . . no
C5 C6 1.384(3) . . no
C8 C13 1.489(4) . . no
O8 N6 1.223(3) . . yes
C8 C9 1.511(4) . . no
O9 N6 1.226(3) . . yes
C9 C10 1.510(5) . . no
O10 C31 1.478(4) . . yes
O10 C29 1.454(3) . . yes
C10 C11 1.532(5) . . no
C11 C12 1.529(6) . . no
C12 C14 1.559(5) . . no
C12 C13 1.539(4) . . no
C13 C16 1.553(4) . . no
C14 C15 1.516(5) . . no
C14 C16 1.542(5) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
N4 N5 1.399(3) . . yes
C5 H5 0.9500 . . no
N5 C24 1.276(3) . . yes
C6 H6 0.9500 . . no
N6 C20 1.473(3) . . yes
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12 1.0000 . . no
C14 H14 1.0000 . . no
C15 H15B 0.9900 . . no
C15 H15A 0.9900 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
N4 H4 0.93(3) . . no
C17 C18 1.391(4) . . no
C17 C22 1.389(4) . . no
C18 C19 1.389(4) . . no
C19 C20 1.388(4) . . no
C20 C21 1.379(4) . . no
C21 C22 1.385(4) . . no
C24 C29 1.484(4) . . no
C24 C25 1.509(4) . . no
C25 C26 1.554(4) . . no
C26 C27 1.524(4) . . no
C27 C28 1.516(4) . . no
C28 C29 1.549(4) . . no
C28 C30 1.562(4) . . no
C29 C32 1.555(4) . . no
C30 C31 1.527(4) . . no
C30 C32 1.545(4) . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C25 H25A 0.9900 . . no
C25 H25B 0.9900 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28 1.0000 . . no
C30 H30 1.0000 . . no
C31 H31A 0.9900 . . no
C31 H31B 0.9900 . . no
C32 H32A 0.9900 . . no
C32 H32B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 120.56(12) . . . yes
O1 S1 N1 103.71(12) . . . yes
O1 S1 C1 108.36(12) . . . yes
O2 S1 N1 111.26(13) . . . yes
O2 S1 C1 107.31(12) . . . yes
N1 S1 C1 104.51(12) . . . yes
O6 S2 N4 108.54(12) . . . yes
O6 S2 C17 107.37(12) . . . yes
O7 S2 N4 103.23(12) . . . yes
O7 S2 C17 107.00(12) . . . yes
N4 S2 C17 109.12(11) . . . yes
O6 S2 O7 121.16(13) . . . yes
C13 O5 C15 100.4(2) . . . yes
S1 N1 N2 116.29(18) . . . yes
N1 N2 C8 116.9(2) . . . yes
O4 N3 C4 118.0(2) . . . yes
O3 N3 C4 117.7(2) . . . yes
O3 N3 O4 124.3(2) . . . yes
S1 C1 C2 119.4(2) . . . yes
N2 N1 H1 118(3) . . . no
S1 C1 C6 118.92(18) . . . yes
C2 C1 C6 121.7(2) . . . no
S1 N1 H1 117(3) . . . no
C1 C2 C3 119.0(2) . . . no
C2 C3 C4 118.3(2) . . . no
C3 C4 C5 123.3(2) . . . no
N3 C4 C3 118.3(2) . . . yes
N3 C4 C5 118.4(2) . . . yes
C4 C5 C6 118.3(2) . . . no
C1 C6 C5 119.3(2) . . . no
C9 C8 C13 112.2(2) . . . no
N2 C8 C9 117.2(3) . . . yes
N2 C8 C13 130.5(3) . . . yes
C8 C9 C10 112.0(3) . . . no
C9 C10 C11 111.6(3) . . . no
C29 O10 C31 101.0(2) . . . yes
C10 C11 C12 110.1(3) . . . no
C13 C12 C14 81.3(2) . . . no
C11 C12 C13 111.3(3) . . . no
C11 C12 C14 119.8(3) . . . no
O5 C13 C12 103.9(3) . . . yes
O5 C13 C8 116.9(2) . . . yes
C8 C13 C16 123.2(3) . . . no
O5 C13 C16 102.6(2) . . . yes
C8 C13 C12 118.5(2) . . . no
C12 C13 C16 86.5(2) . . . no
C12 C14 C15 100.1(3) . . . no
C12 C14 C16 86.2(3) . . . no
C15 C14 C16 100.3(3) . . . no
O5 C15 C14 100.6(2) . . . yes
C13 C16 C14 81.4(2) . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 121.00 . . . no
C4 C3 H3 121.00 . . . no
S2 N4 N5 117.80(17) . . . yes
C4 C5 H5 121.00 . . . no
N4 N5 C24 115.9(2) . . . yes
C6 C5 H5 121.00 . . . no
C5 C6 H6 120.00 . . . no
C1 C6 H6 120.00 . . . no
O8 N6 O9 124.2(2) . . . yes
O8 N6 C20 118.0(2) . . . yes
O9 N6 C20 117.9(2) . . . yes
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C8 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
H10A C10 H10B 108.00 . . . no
C11 C10 H10A 109.00 . . . no
C11 C10 H10B 109.00 . . . no
C12 C11 H11A 110.00 . . . no
C12 C11 H11B 110.00 . . . no
H11A C11 H11B 108.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 110.00 . . . no
C11 C12 H12 113.00 . . . no
C13 C12 H12 113.00 . . . no
C14 C12 H12 113.00 . . . no
C12 C14 H14 121.00 . . . no
C16 C14 H14 121.00 . . . no
C15 C14 H14 121.00 . . . no
O5 C15 H15A 112.00 . . . no
O5 C15 H15B 112.00 . . . no
C14 C15 H15A 112.00 . . . no
C14 C15 H15B 112.00 . . . no
H15A C15 H15B 109.00 . . . no
C14 C16 H16A 115.00 . . . no
C14 C16 H16B 115.00 . . . no
H16A C16 H16B 112.00 . . . no
C13 C16 H16A 115.00 . . . no
C13 C16 H16B 115.00 . . . no
N5 N4 H4 115(2) . . . no
S2 N4 H4 119(2) . . . no
C18 C17 C22 121.5(2) . . . no
S2 C17 C18 118.7(2) . . . yes
S2 C17 C22 119.7(2) . . . yes
C17 C18 C19 119.3(3) . . . no
C18 C19 C20 118.1(2) . . . no
C19 C20 C21 123.2(2) . . . no
N6 C20 C19 118.5(2) . . . yes
N6 C20 C21 118.3(2) . . . yes
C20 C21 C22 118.3(3) . . . no
C17 C22 C21 119.5(2) . . . no
N5 C24 C29 129.6(2) . . . yes
N5 C24 C25 117.7(2) . . . yes
C25 C24 C29 112.8(2) . . . no
C24 C25 C26 112.0(2) . . . no
C25 C26 C27 111.7(3) . . . no
C26 C27 C28 108.3(2) . . . no
C29 C28 C30 81.0(2) . . . no
C27 C28 C30 121.6(2) . . . no
C27 C28 C29 113.1(2) . . . no
O10 C29 C24 116.6(2) . . . yes
C24 C29 C28 118.7(2) . . . no
O10 C29 C28 102.5(2) . . . yes
O10 C29 C32 102.00(19) . . . yes
C28 C29 C32 87.5(2) . . . no
C24 C29 C32 124.3(2) . . . no
C28 C30 C32 87.4(2) . . . no
C28 C30 C31 100.1(2) . . . no
C31 C30 C32 99.6(2) . . . no
O10 C31 C30 99.9(2) . . . yes
C29 C32 C30 81.3(2) . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 121.00 . . . no
C20 C19 H19 121.00 . . . no
C20 C21 H21 121.00 . . . no
C22 C21 H21 121.00 . . . no
C17 C22 H22 120.00 . . . no
C21 C22 H22 120.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C26 C25 H25A 109.00 . . . no
C26 C25 H25B 109.00 . . . no
H25A C25 H25B 108.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C27 C26 H26A 109.00 . . . no
C27 C26 H26B 109.00 . . . no
H26A C26 H26B 108.00 . . . no
C26 C27 H27A 110.00 . . . no
C26 C27 H27B 110.00 . . . no
C28 C27 H27A 110.00 . . . no
C28 C27 H27B 110.00 . . . no
H27A C27 H27B 108.00 . . . no
C27 C28 H28 112.00 . . . no
C29 C28 H28 112.00 . . . no
C30 C28 H28 113.00 . . . no
C28 C30 H30 121.00 . . . no
C31 C30 H30 121.00 . . . no
C32 C30 H30 121.00 . . . no
O10 C31 H31A 112.00 . . . no
O10 C31 H31B 112.00 . . . no
C30 C31 H31A 112.00 . . . no
C30 C31 H31B 112.00 . . . no
H31A C31 H31B 110.00 . . . no
C29 C32 H32A 115.00 . . . no
C29 C32 H32B 115.00 . . . no
C30 C32 H32A 115.00 . . . no
C30 C32 H32B 115.00 . . . no
H32A C32 H32B 112.00 . . . no

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 N2 -164.49(18) . . . . no
O2 S1 N1 N2 -33.5(2) . . . . no
C1 S1 N1 N2 82.1(2) . . . . no
O1 S1 C1 C2 142.9(2) . . . . no
O1 S1 C1 C6 -35.4(2) . . . . no
O2 S1 C1 C2 11.2(2) . . . . no
O2 S1 C1 C6 -167.03(19) . . . . no
N1 S1 C1 C2 -107.0(2) . . . . no
N1 S1 C1 C6 74.7(2) . . . . no
O6 S2 C17 C18 164.7(2) . . . . no
O6 S2 C17 C22 -11.6(2) . . . . no
O7 S2 C17 C18 33.2(2) . . . . no
O7 S2 C17 C22 -143.1(2) . . . . no
O6 S2 N4 N5 46.5(2) . . . . no
O7 S2 N4 N5 176.23(17) . . . . no
C17 S2 N4 N5 -70.2(2) . . . . no
N4 S2 C17 C18 -77.8(2) . . . . no
N4 S2 C17 C22 105.9(2) . . . . no
C15 O5 C13 C8 -176.8(3) . . . . no
C13 O5 C15 C14 -0.9(3) . . . . no
C15 O5 C13 C12 -44.1(3) . . . . no
C15 O5 C13 C16 45.3(3) . . . . no
S1 N1 N2 C8 162.1(2) . . . . no
N1 N2 C8 C13 -4.0(4) . . . . no
N1 N2 C8 C9 -179.6(2) . . . . no
O3 N3 C4 C3 177.9(2) . . . . no
O4 N3 C4 C3 -2.2(3) . . . . no
O4 N3 C4 C5 176.1(2) . . . . no
O3 N3 C4 C5 -3.9(3) . . . . no
S1 C1 C6 C5 178.53(18) . . . . no
C2 C1 C6 C5 0.3(4) . . . . no
S1 C1 C2 C3 -178.4(2) . . . . no
C6 C1 C2 C3 -0.2(4) . . . . no
C1 C2 C3 C4 0.4(4) . . . . no
C2 C3 C4 N3 177.5(2) . . . . no
C2 C3 C4 C5 -0.7(4) . . . . no
N3 C4 C5 C6 -177.4(2) . . . . no
C3 C4 C5 C6 0.8(4) . . . . no
C4 C5 C6 C1 -0.6(3) . . . . no
N2 C8 C9 C10 127.5(3) . . . . no
C13 C8 C9 C10 -49.0(3) . . . . no
N2 C8 C13 O5 -7.5(5) . . . . no
N2 C8 C13 C12 -133.2(3) . . . . no
N2 C8 C13 C16 121.1(4) . . . . no
C9 C8 C13 C16 -63.1(4) . . . . no
C9 C8 C13 C12 42.7(4) . . . . no
C9 C8 C13 O5 168.3(2) . . . . no
C8 C9 C10 C11 59.0(4) . . . . no
C29 O10 C31 C30 0.4(3) . . . . no
C9 C10 C11 C12 -59.4(5) . . . . no
C31 O10 C29 C24 -176.9(2) . . . . no
C31 O10 C29 C32 44.5(3) . . . . no
C31 O10 C29 C28 -45.6(3) . . . . no
C10 C11 C12 C13 49.7(4) . . . . no
C10 C11 C12 C14 141.8(3) . . . . no
C11 C12 C13 C8 -43.7(4) . . . . no
C11 C12 C13 O5 -175.4(3) . . . . no
C11 C12 C14 C16 -73.1(4) . . . . no
C13 C12 C14 C15 -63.3(3) . . . . no
C11 C12 C13 C16 82.6(3) . . . . no
C14 C12 C13 O5 65.9(2) . . . . no
C14 C12 C13 C8 -162.4(3) . . . . no
C14 C12 C13 C16 -36.2(2) . . . . no
C11 C12 C14 C15 -172.9(3) . . . . no
C13 C12 C14 C16 36.5(2) . . . . no
O5 C13 C16 C14 -66.9(3) . . . . no
C8 C13 C16 C14 158.7(3) . . . . no
C12 C13 C16 C14 36.6(3) . . . . no
C12 C14 C16 C13 -36.1(2) . . . . no
C15 C14 C16 C13 63.5(3) . . . . no
C12 C14 C15 O5 44.3(3) . . . . no
C16 C14 C15 O5 -43.6(3) . . . . no
S2 N4 N5 C24 173.74(18) . . . . no
N4 N5 C24 C25 176.0(2) . . . . no
N4 N5 C24 C29 -3.6(4) . . . . no
O8 N6 C20 C19 -174.9(2) . . . . no
O8 N6 C20 C21 3.4(4) . . . . no
O9 N6 C20 C19 4.4(4) . . . . no
O9 N6 C20 C21 -177.3(3) . . . . no
S2 C17 C18 C19 -175.7(2) . . . . no
C22 C17 C18 C19 0.5(4) . . . . no
S2 C17 C22 C21 175.8(2) . . . . no
C18 C17 C22 C21 -0.4(4) . . . . no
C17 C18 C19 C20 1.0(4) . . . . no
C18 C19 C20 N6 175.5(2) . . . . no
C18 C19 C20 C21 -2.7(4) . . . . no
N6 C20 C21 C22 -175.4(2) . . . . no
C19 C20 C21 C22 2.7(4) . . . . no
C20 C21 C22 C17 -1.1(4) . . . . no
N5 C24 C25 C26 134.6(3) . . . . no
C29 C24 C25 C26 -45.8(3) . . . . no
N5 C24 C29 O10 -18.3(4) . . . . no
N5 C24 C29 C28 -141.6(3) . . . . no
N5 C24 C29 C32 110.2(3) . . . . no
C25 C24 C29 O10 162.1(2) . . . . no
C25 C24 C29 C28 38.9(3) . . . . no
C25 C24 C29 C32 -69.4(3) . . . . no
C24 C25 C26 C27 59.1(3) . . . . no
C25 C26 C27 C28 -60.7(3) . . . . no
C26 C27 C28 C29 51.2(3) . . . . no
C26 C27 C28 C30 144.7(3) . . . . no
C27 C28 C29 O10 -172.6(2) . . . . no
C27 C28 C29 C24 -42.6(3) . . . . no
C27 C28 C29 C32 85.7(3) . . . . no
C30 C28 C29 O10 66.88(19) . . . . no
C30 C28 C29 C24 -163.1(2) . . . . no
C30 C28 C29 C32 -34.86(18) . . . . no
C27 C28 C30 C31 -175.8(3) . . . . no
C27 C28 C30 C32 -76.5(3) . . . . no
C29 C28 C30 C31 -64.2(2) . . . . no
C29 C28 C30 C32 35.11(18) . . . . no
O10 C29 C32 C30 -67.0(2) . . . . no
C24 C29 C32 C30 158.7(2) . . . . no
C28 C29 C32 C30 35.24(19) . . . . no
C28 C30 C31 O10 43.9(3) . . . . no
C32 C30 C31 O10 -45.1(3) . . . . no
C28 C30 C32 C29 -34.92(18) . . . . no
C31 C30 C32 C29 64.9(2) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N1 H1 O5 0.87(4) 1.93(4) 2.648(3) 139(4) . yes
N4 H4 O10 0.93(3) 1.86(4) 2.625(3) 139(3) . yes
C2 H2 O2 0.9500 2.5200 2.893(4) 104.00 . yes
C2 H2 O6 0.9500 2.5200 3.267(3) 136.00 1_455 yes
C11 H11B O4 0.9900 2.5000 3.223(4) 129.00 2_555 yes
C22 H22 O2 0.9500 2.5600 3.270(3) 132.00 1_655 yes
C22 H22 O6 0.9500 2.5300 2.903(4) 103.00 . yes
C26 H26A O1 0.9900 2.5500 3.314(4) 133.00 2_746 yes
C31 H31B O8 0.9900 2.5700 3.271(4) 128.00 2_646 yes



#===END
