# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_96
_database_code_depnum_ccdc_archive 'CCDC 2189393'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
# working code: 98scw009
#==============================================================================
# start Validation Reply Form
_vrf_THETM01_96                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: the available data extend to 0.90 angstrom resolution. The intensity
statistics are included in _reflns_special_details. Despite this minor
deficiency, the refinement is good (including free refinement of the H atoms
on guanidinium) and the structure is clear.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1

_chemical_name_systematic        'Sulfathiazole guanidinium hydrate (1:1:1)'
_chemical_name_common            'Sulfathiazole guanidinium hydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H8 N3 O2 S2 -, C H6 N3 +, H2 O'
_chemical_formula_sum            'C10 H16 N6 O3 S2'
_chemical_formula_weight         332.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6295(2)
_cell_length_b                   8.7769(5)
_cell_length_c                   11.3046(6)
_cell_angle_alpha                101.353(2)
_cell_angle_beta                 92.999(3)
_cell_angle_gamma                97.446(3)
_cell_volume                     733.56(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9430
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      23.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.383
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR591 rotating anode'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9430
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.146
_diffrn_reflns_theta_max         23.274
_diffrn_reflns_theta_full        23.274
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2107
_reflns_number_gt                2007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  s92.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.47      32     39     82.1     4.33    136.03   40.33  0.0383  0.0242
 3.47 - 2.36      74     77     96.1     5.03    146.48   42.27  0.0505  0.0247
 2.36 - 1.89     106    106    100.0     5.37     87.10   43.48  0.0451  0.0229
 1.89 - 1.68     105    105    100.0     5.45     81.47   40.38  0.0448  0.0230
 1.68 - 1.52     104    104    100.0     5.35     68.09   37.91  0.0481  0.0224
 1.52 - 1.41     116    116    100.0     5.44     49.12   37.98  0.0489  0.0225
 1.41 - 1.33     108    108    100.0     5.05     47.52   35.57  0.0516  0.0237
 1.33 - 1.26     105    105    100.0     5.11     42.37   33.16  0.0468  0.0249
 1.26 - 1.21     110    110    100.0     4.72     56.78   29.55  0.0434  0.0268
 1.21 - 1.17      94     94    100.0     4.90     43.52   30.35  0.0454  0.0246
 1.17 - 1.13      99    100     99.0     4.99     35.50   29.37  0.0451  0.0264
 1.13 - 1.09     120    120    100.0     4.75     40.25   29.44  0.0453  0.0279
 1.09 - 1.06     110    110    100.0     4.33     27.30   25.88  0.0526  0.0326
 1.06 - 1.04      82     82    100.0     4.15     29.08   25.43  0.0467  0.0320
 1.04 - 1.01     118    119     99.2     3.92     23.60   22.71  0.0435  0.0360
 1.01 - 0.98     132    132    100.0     4.11     21.83   21.38  0.0447  0.0368
 0.98 - 0.96     105    105    100.0     3.60     16.87   18.20  0.0489  0.0413
 0.96 - 0.94     115    116     99.1     3.22     17.54   16.84  0.0455  0.0443
 0.94 - 0.93      63     63    100.0     3.33     17.75   17.56  0.0556  0.0456
 0.93 - 0.91     135    135    100.0     3.05     17.90   16.73  0.0478  0.0481
 0.91 - 0.90      74     77     96.1     2.83     19.19   17.33  0.0480  0.0498
#-------------------------------------------------------------------------------
 1.00 - 0.90     574    578     99.3     3.32     18.13   17.74  0.0479  0.0445
  Inf - 0.90    2107   2123     99.2     4.44     44.53   28.67  0.0467  0.0275
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.4060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2107
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.045

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S11 S 0.69622(5) 0.60268(5) 0.73942(4) 0.01612(15) Uani 1 1 d . . . . .
S12 S 0.39916(6) 0.82030(5) 0.83581(4) 0.02322(16) Uani 1 1 d . . . . .
O11 O 0.81589(16) 0.52410(13) 0.65902(10) 0.0210(3) Uani 1 1 d . . . . .
O12 O 0.52556(15) 0.50883(13) 0.74159(11) 0.0217(3) Uani 1 1 d . . . . .
N11 N 1.0450(2) 0.74728(19) 1.23925(14) 0.0212(4) Uani 1 1 d . . . . .
H10 H 1.036(3) 0.668(3) 1.274(2) 0.031(6) Uiso 1 1 d . . . . .
H11 H 1.147(3) 0.810(3) 1.2502(19) 0.031(6) Uiso 1 1 d . . . . .
N12 N 0.68667(18) 0.76371(16) 0.69886(12) 0.0171(3) Uani 1 1 d . . . . .
N13 N 0.61478(19) 1.01810(16) 0.75340(13) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.9660(2) 0.70958(19) 1.12157(15) 0.0170(4) Uani 1 1 d . . . . .
C12 C 1.0241(2) 0.7961(2) 1.03563(16) 0.0188(4) Uani 1 1 d . . . . .
H12 H 1.121778 0.877838 1.057008 0.023 Uiso 1 1 calc R U . . .
C13 C 0.9411(2) 0.76379(19) 0.92049(16) 0.0183(4) Uani 1 1 d . . . . .
H13 H 0.981716 0.823046 0.862938 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7978(2) 0.64455(19) 0.88836(15) 0.0167(4) Uani 1 1 d . . . . .
C15 C 0.7389(2) 0.5575(2) 0.97253(16) 0.0193(4) Uani 1 1 d . . . . .
H15 H 0.641355 0.475750 0.950625 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8221(2) 0.5900(2) 1.08803(16) 0.0199(4) Uani 1 1 d . . . . .
H16 H 0.781045 0.530328 1.145239 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5835(2) 0.8688(2) 0.75731(15) 0.0167(4) Uani 1 1 d . . . . .
C18 C 0.4906(2) 1.0986(2) 0.81351(16) 0.0237(4) Uani 1 1 d . . . . .
H18 H 0.492241 1.208158 0.818645 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3677(2) 1.0145(2) 0.86417(16) 0.0246(4) Uani 1 1 d . . . . .
H19 H 0.276639 1.055881 0.909117 0.029 Uiso 1 1 calc R U . . .
N21 N 0.7230(2) 0.0820(2) 0.46600(15) 0.0218(4) Uani 1 1 d . . . . .
H21 H 0.699(3) -0.013(3) 0.4516(19) 0.029(6) Uiso 1 1 d . . . . .
H22 H 0.649(3) 0.136(3) 0.4959(19) 0.026(6) Uiso 1 1 d . . . . .
N22 N 0.9029(2) 0.30667(18) 0.45130(16) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.835(3) 0.358(3) 0.494(2) 0.035(6) Uiso 1 1 d . . . . .
H24 H 0.988(3) 0.351(2) 0.4162(19) 0.029(6) Uiso 1 1 d . . . . .
N23 N 0.9762(2) 0.0678(2) 0.36416(14) 0.0214(4) Uani 1 1 d . . . . .
H25 H 1.078(3) 0.114(3) 0.3467(19) 0.030(6) Uiso 1 1 d . . . . .
H26 H 0.953(3) -0.032(3) 0.3413(19) 0.028(6) Uiso 1 1 d . . . . .
C21 C 0.8657(2) 0.1507(2) 0.42661(15) 0.0177(4) Uani 1 1 d . . . . .
O1W O 0.42345(18) 0.24338(16) 0.55034(14) 0.0259(3) Uani 1 1 d . . . . .
H1W H 0.387(3) 0.266(3) 0.487(3) 0.048(8) Uiso 1 1 d . . . . .
H2W H 0.438(3) 0.328(3) 0.604(2) 0.041(7) Uiso 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
S11 O12 1.4519(12) . ?
S11 O11 1.4624(12) . ?
S11 N12 1.5784(14) . ?
S11 C14 1.7654(17) . ?
S12 C19 1.7217(18) . ?
S12 C17 1.7523(17) . ?
N11 C11 1.391(2) . ?
N11 H10 0.86(2) . ?
N11 H11 0.88(2) . ?
N12 C17 1.382(2) . ?
N13 C17 1.311(2) . ?
N13 C18 1.382(2) . ?
C11 C16 1.397(2) . ?
C11 C12 1.402(3) . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.340(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
N21 C21 1.317(2) . ?
N21 H21 0.81(2) . ?
N21 H22 0.83(2) . ?
N22 C21 1.332(2) . ?
N22 H23 0.84(2) . ?
N22 H24 0.87(2) . ?
N23 C21 1.326(2) . ?
N23 H25 0.88(2) . ?
N23 H26 0.85(2) . ?
O1W H1W 0.82(3) . ?
O1W H2W 0.85(3) . ?

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
O12 S11 O11 114.16(7) . . ?
O12 S11 N12 114.83(7) . . ?
O11 S11 N12 104.79(7) . . ?
O12 S11 C14 106.80(8) . . ?
O11 S11 C14 108.04(7) . . ?
N12 S11 C14 107.93(8) . . ?
C19 S12 C17 89.20(9) . . ?
C11 N11 H10 112.5(14) . . ?
C11 N11 H11 115.6(14) . . ?
H10 N11 H11 118(2) . . ?
C17 N12 S11 120.10(12) . . ?
C17 N13 C18 110.31(15) . . ?
N11 C11 C16 120.87(16) . . ?
N11 C11 C12 120.44(16) . . ?
C16 C11 C12 118.63(16) . . ?
C13 C12 C11 120.66(16) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.11(16) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.88(16) . . ?
C15 C14 S11 120.80(13) . . ?
C13 C14 S11 119.30(13) . . ?
C16 C15 C14 120.02(16) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.70(16) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
N13 C17 N12 120.67(15) . . ?
N13 C17 S12 113.82(13) . . ?
N12 C17 S12 125.46(13) . . ?
C19 C18 N13 116.68(16) . . ?
C19 C18 H18 121.7 . . ?
N13 C18 H18 121.7 . . ?
C18 C19 S12 109.99(14) . . ?
C18 C19 H19 125.0 . . ?
S12 C19 H19 125.0 . . ?
C21 N21 H21 120.6(15) . . ?
C21 N21 H22 119.3(14) . . ?
H21 N21 H22 119(2) . . ?
C21 N22 H23 117.7(15) . . ?
C21 N22 H24 118.9(14) . . ?
H23 N22 H24 123(2) . . ?
C21 N23 H25 120.5(14) . . ?
C21 N23 H26 121.4(14) . . ?
H25 N23 H26 118(2) . . ?
N21 C21 N23 121.42(17) . . ?
N21 C21 N22 119.85(17) . . ?
N23 C21 N22 118.71(17) . . ?
H1W O1W H2W 106(2) . . ?

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
O12 S11 N12 C17 54.07(14) . . . . ?
O11 S11 N12 C17 -179.87(12) . . . . ?
C14 S11 N12 C17 -64.90(14) . . . . ?
N11 C11 C12 C13 -177.07(15) . . . . ?
C16 C11 C12 C13 0.0(2) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C12 C13 C14 S11 -178.76(13) . . . . ?
O12 S11 C14 C15 17.50(16) . . . . ?
O11 S11 C14 C15 -105.73(14) . . . . ?
N12 S11 C14 C15 141.46(14) . . . . ?
O12 S11 C14 C13 -164.00(13) . . . . ?
O11 S11 C14 C13 72.77(14) . . . . ?
N12 S11 C14 C13 -40.04(15) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
S11 C14 C15 C16 178.77(12) . . . . ?
C14 C15 C16 C11 -0.2(2) . . . . ?
N11 C11 C16 C15 177.09(15) . . . . ?
C12 C11 C16 C15 0.0(2) . . . . ?
C18 N13 C17 N12 177.38(14) . . . . ?
C18 N13 C17 S12 -0.14(18) . . . . ?
S11 N12 C17 N13 158.25(13) . . . . ?
S11 N12 C17 S12 -24.54(19) . . . . ?
C19 S12 C17 N13 -0.44(13) . . . . ?
C19 S12 C17 N12 -177.81(15) . . . . ?
C17 N13 C18 C19 0.9(2) . . . . ?
N13 C18 C19 S12 -1.2(2) . . . . ?
C17 S12 C19 C18 0.89(14) . . . . ?

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
N11 H10 O11 0.86(2) 2.37(2) 3.1189(19) 146.4(18) 2_767 yes
N11 H11 N13 0.88(2) 2.22(2) 3.084(2) 169.1(19) 2_777 yes
N21 H21 O1W 0.81(2) 2.11(2) 2.895(2) 162(2) 2_656 yes
N21 H22 O1W 0.83(2) 2.13(2) 2.945(2) 169(2) . yes
N22 H23 O11 0.84(2) 2.15(2) 2.885(2) 145(2) . yes
N22 H24 O11 0.87(2) 2.06(2) 2.924(2) 174.6(19) 2_766 yes
N23 H25 N12 0.88(2) 2.11(2) 2.988(2) 176.3(19) 2_766 yes
N23 H26 N11 0.85(2) 2.27(2) 3.013(2) 145.7(18) 1_544 yes
O1W H1W N12 0.82(3) 2.10(3) 2.884(2) 158(2) 2_666 yes
O1W H2W S11 0.85(3) 3.00(3) 3.7449(15) 146.2(19) . yes
O1W H2W O12 0.85(3) 2.01(3) 2.8424(19) 166(2) . yes



####################################################################### 
# 
# 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_95
_database_code_depnum_ccdc_archive 'CCDC 2189394'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
# working code: 00ale011
#==============================================================================
# start Validation Reply Form
_vrf_PLAT029_95                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.901 Why?  
RESPONSE: The full intensity statistics are included in 
_reflns_special_details. The data are uniformly ca 90% complete up to ca 0.84
angstrom. There is no systematic deficiency in any particular region of
reciprocal space. The refinement proceeds without difficulty and the result is 
good. The result is also supported by DFT-D optimisation, which produces no
significant disortion.
;
_vrf_PLAT911_95                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        263 Report
RESPONSE: see response for PLAT029.
;
# end Validation Reply Form
#==============================================================================
_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1

_chemical_name_systematic        
'Sulfathiazole, N-methylacetamide (1:1) solvate'
_chemical_name_common            'Sulfathiazole, N-methylacetamide solvate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H9 N3 O2 S2, C3 H7 N O'
_chemical_formula_sum            'C12 H16 N4 O3 S2'
_chemical_formula_weight         328.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   10.6023(3)
_cell_length_b                   8.1642(2)
_cell_length_c                   35.1366(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3041.40(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10454
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.365
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR591 rotating anode'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6860
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.011
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.901
_reflns_number_total             2417
_reflns_number_gt                1726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  00ale011.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.66      41     57     71.9     2.98    396.80   29.99  0.0294  0.0257
 3.66 - 2.49      97    103     94.2     4.37    215.81   30.92  0.0353  0.0264
 2.49 - 1.95     135    141     95.7     4.62    126.11   27.44  0.0403  0.0284
 1.95 - 1.67     143    152     94.1     4.11     89.83   23.78  0.0370  0.0304
 1.67 - 1.51     137    148     92.6     3.37     63.66   19.58  0.0623  0.0381
 1.51 - 1.40     130    138     94.2     3.33     46.79   13.78  0.0547  0.0490
 1.40 - 1.31     139    150     92.7     3.02     58.26   15.23  0.0536  0.0476
 1.31 - 1.24     149    158     94.3     2.91     38.38   13.17  0.0626  0.0574
 1.24 - 1.18     129    141     91.5     2.53     46.69   11.60  0.0684  0.0574
 1.18 - 1.13     134    160     83.8     1.98     42.80   10.59  0.0586  0.0692
 1.13 - 1.09     138    148     93.2     2.02     33.13    8.30  0.0779  0.0847
 1.09 - 1.04     156    200     78.0     1.75     27.46    7.59  0.0826  0.0992
 1.04 - 1.01     129    156     82.7     1.56     19.60    5.56  0.1059  0.1428
 1.01 - 0.98     140    155     90.3     1.85     17.26    4.87  0.1135  0.1566
 0.98 - 0.95     158    191     82.7     1.73     14.03    3.96  0.1572  0.2003
 0.95 - 0.93     113    135     83.7     1.66     13.72    3.95  0.1618  0.2162
 0.93 - 0.91     123    144     85.4     1.60     14.50    3.36  0.1777  0.2305
 0.91 - 0.88     208    250     83.2     1.60     11.42    2.99  0.1975  0.2873
 0.88 - 0.87      90    106     84.9     1.67     13.07    2.92  0.2281  0.2631
 0.87 - 0.85     163    186     87.6     1.58     10.72    2.65  0.1885  0.3400
 0.85 - 0.84      84     95     88.4     1.62     11.96    2.73  0.2189  0.3052
#-------------------------------------------------------------------------------
 0.94 - 0.84     724    851     85.1     1.61     12.32    3.05  0.1945  0.2769
  Inf - 0.84    2736   3114     87.9     2.38     48.65   10.81  0.0513  0.0644
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The N-methylacetamide molecule is modelled as disordered over two
orientations, related by a 180 deg. rotation around the line of the
N(sulfathiazole)---H...O(acetamide) hydrogen bond. The O atom and C atoms
of both methyl groups are each constrained to a single atom site, so only
the central C and N atoms are split. The refined site occupancy factors
suggest that the second component is minor (ca 17%). The minor occupancy
C and N atoms are refined with isotropic displacement parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2417
_refine_ls_number_parameters     210
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.063

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S11 S 0.46799(7) 0.61315(9) 0.58669(2) 0.0254(2) Uani 1 1 d . . . . .
S12 S 0.76436(7) 0.67819(10) 0.56177(2) 0.0340(3) Uani 1 1 d . . . . .
O11 O 0.33402(17) 0.6277(2) 0.58228(6) 0.0356(6) Uani 1 1 d . . . . .
O12 O 0.53600(17) 0.7449(2) 0.60488(6) 0.0347(5) Uani 1 1 d . . . . .
N11 N 0.5778(2) -0.0085(3) 0.66582(7) 0.0249(6) Uani 1 1 d D . . . .
H10 H 0.640(2) -0.011(3) 0.6806(8) 0.037 Uiso 1 1 d D U . . .
H11 H 0.569(2) -0.094(3) 0.6529(8) 0.037 Uiso 1 1 d D U . . .
N12 N 0.5192(2) 0.5824(3) 0.54403(6) 0.0223(6) Uani 1 1 d . . . . .
N13 N 0.6809(2) 0.5571(3) 0.50073(7) 0.0267(6) Uani 1 1 d . . . . .
H17 H 0.618(3) 0.504(4) 0.4847(11) 0.076(12) Uiso 1 1 d . . . . .
C11 C 0.5539(2) 0.1376(3) 0.64734(8) 0.0199(6) Uani 1 1 d . . . . .
C12 C 0.4595(2) 0.1466(3) 0.61982(8) 0.0224(7) Uani 1 1 d . . . . .
H12 H 0.413745 0.050734 0.613213 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4318(2) 0.2915(3) 0.60221(8) 0.0246(7) Uani 1 1 d . . . . .
H13 H 0.366430 0.296328 0.583764 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5000(2) 0.4323(3) 0.61139(8) 0.0208(6) Uani 1 1 d . . . . .
C15 C 0.5930(2) 0.4258(3) 0.63902(8) 0.0237(7) Uani 1 1 d . . . . .
H15 H 0.639007 0.521708 0.645437 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6187(2) 0.2795(3) 0.65727(8) 0.0225(7) Uani 1 1 d . . . . .
H16 H 0.680921 0.275860 0.676695 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6396(3) 0.6010(3) 0.53503(8) 0.0232(7) Uani 1 1 d . . . . .
C18 C 0.8076(3) 0.5800(4) 0.49443(9) 0.0348(8) Uani 1 1 d . . . . .
H18 H 0.848460 0.553709 0.471150 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8668(3) 0.6428(4) 0.52433(10) 0.0389(8) Uani 1 1 d . . . . .
H19 H 0.954626 0.665535 0.525089 0.047 Uiso 1 1 calc R U . . .
O31 O 0.7397(2) -0.0091(3) 0.73095(6) 0.0448(6) Uani 0.828(10) 1 d . . P A 1
N31 N 0.8494(3) -0.0366(4) 0.78490(12) 0.0351(14) Uani 0.828(10) 1 d . . P A 1
H31 H 0.920155 -0.015517 0.797027 0.053 Uiso 0.828(10) 1 calc R U P A 1
C31 C 0.9478(3) 0.1184(4) 0.73375(10) 0.0438(9) Uani 0.828(10) 1 d . . P A 1
H31A H 1.014617 0.124262 0.752964 0.066 Uiso 0.828(10) 1 calc R U P A 1
H31B H 0.980655 0.065954 0.710704 0.066 Uiso 0.828(10) 1 calc R U P A 1
H31C H 0.918810 0.229300 0.727606 0.066 Uiso 0.828(10) 1 calc R U P A 1
C32 C 0.8359(5) 0.0168(5) 0.74951(14) 0.0311(12) Uani 0.828(10) 1 d . . P A 1
C33 C 0.7537(3) -0.1264(4) 0.80392(12) 0.0584(11) Uani 0.828(10) 1 d . . P A 1
H33A H 0.782265 -0.154075 0.829662 0.088 Uiso 0.828(10) 1 calc R U P A 1
H33B H 0.676939 -0.059936 0.805457 0.088 Uiso 0.828(10) 1 calc R U P A 1
H33C H 0.735938 -0.227292 0.789792 0.088 Uiso 0.828(10) 1 calc R U P A 1
O31A O 0.7397(2) -0.0091(3) 0.73095(6) 0.0448(6) Uani 0.172(10) 1 d . . P A 2
N31A N 0.912(2) 0.031(2) 0.7618(6) 0.043(7) Uiso 0.172(10) 1 d . . P A 2
H31X H 0.964714 0.015239 0.780747 0.064 Uiso 0.172(10) 1 calc R U P A 2
C31A C 0.7537(3) -0.1264(4) 0.80392(12) 0.0584(11) Uani 0.172(10) 1 d . . P A 2
H31D H 0.668137 -0.169230 0.800481 0.088 Uiso 0.172(10) 1 calc R U P A 2
H31E H 0.811164 -0.216833 0.809942 0.088 Uiso 0.172(10) 1 calc R U P A 2
H31F H 0.754213 -0.046996 0.824837 0.088 Uiso 0.172(10) 1 calc R U P A 2
C32A C 0.801(3) -0.035(3) 0.7639(10) 0.049(10) Uiso 0.172(10) 1 d . . P A 2
C33A C 0.9478(3) 0.1184(4) 0.73375(10) 0.0438(9) Uani 0.172(10) 1 d . . P A 2
H33D H 1.034432 0.155733 0.738113 0.066 Uiso 0.172(10) 1 calc R U P A 2
H33E H 0.944564 0.052934 0.710391 0.066 Uiso 0.172(10) 1 calc R U P A 2
H33F H 0.892062 0.213539 0.731148 0.066 Uiso 0.172(10) 1 calc R U P A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 O11 1.4337(19) . ?
S11 O12 1.4443(19) . ?
S11 N12 1.614(2) . ?
S11 C14 1.746(3) . ?
S12 C19 1.730(3) . ?
S12 C17 1.740(3) . ?
N11 C11 1.381(3) . ?
N11 H10 0.839(19) . ?
N11 H11 0.84(2) . ?
N12 C17 1.324(3) . ?
N13 C17 1.332(4) . ?
N13 C18 1.374(3) . ?
N13 H17 0.97(4) . ?
C11 C16 1.391(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.367(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.327(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O31 C32 1.229(6) . ?
N31 C32 1.325(7) . ?
N31 C33 1.419(5) . ?
N31 H31 0.8800 . ?
C31 C32 1.550(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O31A C32A 1.34(4) . ?
N31A C33A 1.28(2) . ?
N31A C32A 1.29(4) . ?
N31A H31X 0.8800 . ?
C31A C32A 1.67(3) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?

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
O11 S11 O12 118.72(12) . . ?
O11 S11 N12 104.23(12) . . ?
O12 S11 N12 111.04(12) . . ?
O11 S11 C14 108.44(12) . . ?
O12 S11 C14 108.22(12) . . ?
N12 S11 C14 105.36(12) . . ?
C19 S12 C17 90.35(15) . . ?
C11 N11 H10 117.1(19) . . ?
C11 N11 H11 116.6(19) . . ?
H10 N11 H11 113.4(17) . . ?
C17 N12 S11 121.9(2) . . ?
C17 N13 C18 115.5(3) . . ?
C17 N13 H17 115(2) . . ?
C18 N13 H17 129(2) . . ?
N11 C11 C16 120.7(3) . . ?
N11 C11 C12 120.2(2) . . ?
C16 C11 C12 119.0(3) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 S11 121.3(2) . . ?
C13 C14 S11 118.7(2) . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
N12 C17 N13 120.2(3) . . ?
N12 C17 S12 130.2(2) . . ?
N13 C17 S12 109.6(2) . . ?
C19 C18 N13 112.8(3) . . ?
C19 C18 H18 123.6 . . ?
N13 C18 H18 123.6 . . ?
C18 C19 S12 111.7(2) . . ?
C18 C19 H19 124.1 . . ?
S12 C19 H19 124.1 . . ?
C32 N31 C33 122.3(5) . . ?
C32 N31 H31 118.8 . . ?
C33 N31 H31 118.8 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O31 C32 N31 122.1(5) . . ?
O31 C32 C31 122.5(4) . . ?
N31 C32 C31 115.4(4) . . ?
N31 C33 H33A 109.5 . . ?
N31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33A N31A C32A 123(3) . . ?
C33A N31A H31X 118.4 . . ?
C32A N31A H31X 118.4 . . ?
C32A C31A H31D 109.5 . . ?
C32A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C32A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N31A C32A O31A 109(3) . . ?
N31A C32A C31A 120(3) . . ?
O31A C32A C31A 131(2) . . ?
N31A C33A H33D 109.5 . . ?
N31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
N31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 S11 N12 C17 163.7(2) . . . . ?
O12 S11 N12 C17 34.8(2) . . . . ?
C14 S11 N12 C17 -82.2(2) . . . . ?
N11 C11 C12 C13 177.8(2) . . . . ?
C16 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?
C12 C13 C14 S11 176.8(2) . . . . ?
O11 S11 C14 C15 -139.9(2) . . . . ?
O12 S11 C14 C15 -9.8(3) . . . . ?
N12 S11 C14 C15 109.0(2) . . . . ?
O11 S11 C14 C13 41.6(2) . . . . ?
O12 S11 C14 C13 171.7(2) . . . . ?
N12 S11 C14 C13 -69.5(2) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
S11 C14 C15 C16 -178.0(2) . . . . ?
C14 C15 C16 C11 1.7(4) . . . . ?
N11 C11 C16 C15 -179.1(2) . . . . ?
C12 C11 C16 C15 -2.5(4) . . . . ?
S11 N12 C17 N13 172.4(2) . . . . ?
S11 N12 C17 S12 -7.4(3) . . . . ?
C18 N13 C17 N12 -179.4(2) . . . . ?
C18 N13 C17 S12 0.5(3) . . . . ?
C19 S12 C17 N12 179.1(3) . . . . ?
C19 S12 C17 N13 -0.8(2) . . . . ?
C17 N13 C18 C19 0.1(4) . . . . ?
N13 C18 C19 S12 -0.7(4) . . . . ?
C17 S12 C19 C18 0.8(3) . . . . ?
C33 N31 C32 O31 -0.3(5) . . . . ?
C33 N31 C32 C31 177.8(3) . . . . ?
C33A N31A C32A O31A 6(3) . . . . ?
C33A N31A C32A C31A -172.0(14) . . . . ?

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
N11 H10 O31^a 0.839(19) 2.06(2) 2.860(3) 159(3) . yes
N11 H11 O12 0.84(2) 2.17(2) 2.972(3) 161(3) 1_545 yes
N13 H17 N12 0.97(4) 1.91(4) 2.876(3) 173(3) 5_666 yes
N31^a H31^a N11 0.88 2.12 2.986(4) 167.2 6_657 yes
N31A^b H31X^b N11 0.88 2.24 3.11(2) 171.6 6_657 yes



