##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     'SHELXL-2018/1'
_journal_date_recd_electronic     2018-06-21
_journal_date_accepted     2018-06-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2018
_journal_volume     74
_journal_issue      7
_journal_page_first     1021
_journal_page_last     1025
_journal_paper_category     GO
_journal_paper_doi     10.1107/S2056989018009118
_journal_coeditor_code     QM2125
_publ_contact_author_name     'Flavien A. A. Toze'
_publ_contact_author_address
;
Department of Chemistry,
Faculty of Sciences,
University of Douala,
PO Box 24157, Douala,
Republic of Cameroon
;
_publ_contact_author_email     toflavien@yahoo.fr
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Crystal structure and Hirshfeld surface analysis of ethane-1,2-diaminium
3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-5-nitro-2-\
oxidobenzenesulfonate dihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Zeliha Atioğlu'
;
İlke Education and Health Foundation,
Cappadocia University,
Cappadocia Vocational College,
The Medical Imaging Techniques Program,
50420 Mustafapaşa, Ürgüp,
Nevşehir,
Turkey
;
    'Akkurt, Mehmet'
;
Department of Physics,
Faculty of Sciences,
Erciyes University,
38039 Kayseri,
Turkey
;
    'Flavien A. A. Toze'
;
Department of Chemistry,
Faculty of Sciences,
University of Douala,
PO Box 24157, Douala,
Republic of Cameroon
;
    'Fatali E. Huseynov'
;
Department of Ecology and Soil Sciences,
Baku State University,
Z. Xalilov Str. 23,
Az 1148 Baku,
Azerbaijan
;
    'Sarvinaz F. Hajiyeva'
;
Organic Chemistry Department,
Baku State University,
Z. Xalilov Str. 23,
Az 1148 Baku,
Azerbaijan
;
_publ_section_synopsis
;
The title compound has a nonplanar conformation. In the crystal, the anions are
linked to the cations and the water molecules by N---H...O and O---H...O
hydrogen bonds, forming a three-dimensional network. Face-to-face π--π
stacking interactions are also observed.
;
_chemical_name_systematic
;\
Ethane-1,2-diaminium
3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-\
5-nitro-2-oxidobenzenesulfonate dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C2 H10 N2 2+, C21 H13 N3 O8 S 2-, 2(H2 O)'
_chemical_formula_sum     'C23 H27 N5 O10 S'
_chemical_formula_iupac     'C2 H10 N2 2+, C21 H13 N3 O8 S 2-, 2H2 O'
_chemical_formula_weight     565.55
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     7.0590(6)
_cell_length_b     23.851(2)
_cell_length_c     15.3622(13)
_cell_angle_alpha     90
_cell_angle_beta     93.337(3)
_cell_angle_gamma     90
_cell_volume     2582.1(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7684
_cell_measurement_theta_min     2.66
_cell_measurement_theta_max     25.00
_cell_measurement_temperature     296(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'orange'
_exptl_crystal_size_max     0.260
_exptl_crystal_size_mid     0.150
_exptl_crystal_size_min     0.080
_exptl_crystal_density_diffrn     1.455
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1184
_exptl_absorpt_coefficient_mu     0.192
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_shelx_estimated_absorpt_T_min     0.952
_shelx_estimated_absorpt_T_max     0.985
_exptl_absorpt_correction_T_min     0.946
_exptl_absorpt_correction_T_max     0.975
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     41494
_diffrn_reflns_av_R_equivalents     0.0827
_diffrn_reflns_theta_min     2.656
_diffrn_reflns_theta_max     25.757
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -29
_diffrn_reflns_limit_k_max     29
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     17
_refine_special_details     ?
_reflns_number_total     4930
_reflns_number_gt     3559
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0692
_refine_ls_R_factor_gt     0.0426
_refine_ls_wR_factor_gt     0.0988
_refine_ls_wR_factor_ref     0.1123
_refine_ls_goodness_of_fit_ref     1.018
_refine_ls_restrained_S_all     1.018
_refine_ls_number_reflns     4930
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0530P)²+0.9465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_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     0.373
_refine_diff_density_min     -0.338
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.1741(3) 0.76729(8) 0.65426(13) 0.0333(5) Uani d 1 . .
    C C2 0.2217(3) 0.82248(8) 0.62626(12) 0.0288(4) Uani d 1 . .
    C C3 0.3962(3) 0.84445(8) 0.66401(12) 0.0299(4) Uani d 1 . .
    C C4 0.5152(3) 0.81269(10) 0.71878(13) 0.0375(5) Uani d 1 . .
    H H4 0.630239 0.827277 0.740985 0.045 Uiso calc 1 . .
    C C5 0.4612(3) 0.75882(10) 0.74031(14) 0.0411(5) Uani d 1 . .
    C C6 0.2903(3) 0.73575(9) 0.70886(14) 0.0408(5) Uani d 1 . .
    H H6 0.255832 0.699667 0.724575 0.049 Uiso calc 1 . .
    C C7 -0.2184(3) 0.67860(9) 0.59205(13) 0.0364(5) Uani d 1 . .
    C C8 -0.3471(3) 0.71352(9) 0.53687(14) 0.0374(5) Uani d 1 . .
    C C9 -0.5092(3) 0.68929(9) 0.48251(13) 0.0369(5) Uani d 1 . .
    C C10 -0.5022(3) 0.63658(10) 0.44507(15) 0.0451(6) Uani d 1 . .
    H H10 -0.397420 0.613599 0.456841 0.054 Uiso calc 1 . .
    C C11 -0.6522(4) 0.61810(11) 0.38988(17) 0.0572(7) Uani d 1 . .
    H H11 -0.646209 0.583020 0.363766 0.069 Uiso calc 1 . .
    C C12 -0.8086(4) 0.65112(12) 0.37366(17) 0.0595(7) Uani d 1 . .
    H H12 -0.909617 0.638138 0.337620 0.071 Uiso calc 1 . .
    C C13 -0.8166(4) 0.70340(12) 0.41054(17) 0.0566(7) Uani d 1 . .
    H H13 -0.923465 0.725723 0.399761 0.068 Uiso calc 1 . .
    C C14 -0.6665(3) 0.72290(10) 0.46357(15) 0.0450(6) Uani d 1 . .
    H H14 -0.670797 0.758854 0.486795 0.054 Uiso calc 1 . .
    C C15 -0.2678(3) 0.62089(9) 0.62050(13) 0.0379(5) Uani d 1 . .
    C C16 -0.1207(3) 0.57670(8) 0.62333(13) 0.0365(5) Uani d 1 . .
    C C17 0.0414(3) 0.57992(10) 0.57562(16) 0.0489(6) Uani d 1 . .
    H H17 0.060741 0.611197 0.541097 0.059 Uiso calc 1 . .
    C C18 0.1726(4) 0.53723(11) 0.57924(19) 0.0602(7) Uani d 1 . .
    H H18 0.278000 0.539226 0.545767 0.072 Uiso calc 1 . .
    C C19 0.1484(4) 0.49156(11) 0.63225(18) 0.0587(7) Uani d 1 . .
    H H19 0.239317 0.463295 0.635947 0.070 Uiso calc 1 . .
    C C20 -0.0099(4) 0.48781(10) 0.67960(16) 0.0499(6) Uani d 1 . .
    H H20 -0.025764 0.456967 0.715476 0.060 Uiso calc 1 . .
    C C21 -0.1450(3) 0.52920(9) 0.67446(14) 0.0414(5) Uani d 1 . .
    H H21 -0.253732 0.525567 0.705362 0.050 Uiso calc 1 . .
    C C22 0.8316(3) 0.90536(10) 0.39177(16) 0.0473(6) Uani d 1 . .
    H H22A 0.824565 0.944179 0.410147 0.057 Uiso calc 1 . .
    H H22B 0.740222 0.900097 0.342811 0.057 Uiso calc 1 . .
    C C23 1.0255(3) 0.89378(11) 0.36299(15) 0.0492(6) Uani d 1 . .
    H H23A 1.044320 0.853556 0.359854 0.059 Uiso calc 1 . .
    H H23B 1.036856 0.909075 0.305023 0.059 Uiso calc 1 . .
    N N1 -0.0004(3) 0.74786(7) 0.61817(11) 0.0383(4) Uani d 1 . .
    H H1N -0.064888 0.772475 0.583317 0.046 Uiso d 1 . .
    N N2 -0.0546(3) 0.69610(7) 0.62829(11) 0.0385(4) Uani d 1 . .
    N N3 0.5811(4) 0.72606(10) 0.79974(13) 0.0586(6) Uani d 1 . .
    N N4 0.7806(2) 0.86879(8) 0.46401(12) 0.0400(4) Uani d 1 . .
    H H4A 0.877010 0.865031 0.504591 0.048 Uiso d 1 . .
    H H4B 0.740870 0.835741 0.441351 0.048 Uiso d 1 . .
    H H4C 0.684390 0.883711 0.492181 0.048 Uiso d 1 . .
    N N5 1.1737(2) 0.91827(8) 0.42271(12) 0.0439(5) Uani d 1 . .
    H H5A 1.285858 0.920295 0.397881 0.053 Uiso d 1 . .
    H H5B 1.185958 0.899605 0.473641 0.053 Uiso d 1 . .
    H H5C 1.149575 0.954525 0.433951 0.053 Uiso d 1 . .
    O O1 0.11362(19) 0.84871(6) 0.57058(9) 0.0358(3) Uani d 1 . .
    O O2 0.3021(2) 0.94939(7) 0.66294(12) 0.0558(5) Uani d 1 . .
    O O3 0.4796(2) 0.91527(7) 0.54483(10) 0.0464(4) Uani d 1 . .
    O O4 0.6324(2) 0.92621(8) 0.68812(11) 0.0623(5) Uani d 1 . .
    O O5 0.7429(3) 0.74247(10) 0.81985(14) 0.0839(7) Uani d 1 . .
    O O6 0.5162(4) 0.68241(9) 0.83004(13) 0.0827(7) Uani d 1 . .
    O O7 -0.3171(2) 0.76438(6) 0.53110(11) 0.0495(4) Uani d 1 . .
    O O8 -0.4290(2) 0.61161(7) 0.64236(12) 0.0555(5) Uani d 1 . .
    O O9 0.9258(2) 0.96664(7) 0.58733(11) 0.0505(4) Uani d 1 . .
    H H9A 0.846428 0.950189 0.618111 0.076 Uiso d 1 . .
    H H9B 1.031219 0.959099 0.614351 0.076 Uiso d 1 . .
    O O10 0.4185(3) 0.94367(8) 0.29341(12) 0.0612(5) Uani d 1 . .
    H H10A 0.441072 0.925449 0.247559 0.092 Uiso d 1 . .
    H H10B 0.432662 0.978519 0.284149 0.092 Uiso d 1 . .
    S S1 0.45667(7) 0.91402(2) 0.63830(3) 0.03736(16) 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
    C1 C6 . 1.365(3) ?
    C1 N1 . 1.400(3) ?
    C1 C2 . 1.431(3) ?
    C2 O1 . 1.276(2) ?
    C2 C3 . 1.430(3) ?
    C3 C4 . 1.380(3) ?
    C3 S1 . 1.764(2) ?
    C4 C5 . 1.386(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.387(3) ?
    C5 N3 . 1.439(3) ?
    C6 H6 . 0.9300 ?
    C7 N2 . 1.321(3) ?
    C7 C8 . 1.466(3) ?
    C7 C15 . 1.492(3) ?
    C8 O7 . 1.236(2) ?
    C8 C9 . 1.493(3) ?
    C9 C10 . 1.385(3) ?
    C9 C14 . 1.387(3) ?
    C10 C11 . 1.389(3) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.367(4) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.372(4) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.379(4) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C15 O8 . 1.225(3) ?
    C15 C16 . 1.479(3) ?
    C16 C21 . 1.395(3) ?
    C16 C17 . 1.396(3) ?
    C17 C18 . 1.376(4) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.377(4) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.371(4) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.372(3) ?
    C20 H20 . 0.9300 ?
    C21 H21 . 0.9300 ?
    C22 N4 . 1.473(3) ?
    C22 C23 . 1.489(3) ?
    C22 H22A . 0.9700 ?
    C22 H22B . 0.9700 ?
    C23 N5 . 1.472(3) ?
    C23 H23A . 0.9700 ?
    C23 H23B . 0.9700 ?
    N1 N2 . 1.305(2) ?
    N1 H1N . 0.8999 ?
    N3 O5 . 1.230(3) ?
    N3 O6 . 1.239(3) ?
    N4 H4A . 0.9000 ?
    N4 H4B . 0.9000 ?
    N4 H4C . 0.8999 ?
    N5 H5A . 0.8999 ?
    N5 H5B . 0.9000 ?
    N5 H5C . 0.8999 ?
    O2 S1 . 1.4468(17) ?
    O3 S1 . 1.4546(16) ?
    O4 S1 . 1.4484(16) ?
    O9 H9A . 0.8500 ?
    O9 H9B . 0.8498 ?
    O10 H10A . 0.8505 ?
    O10 H10B . 0.8502 ?
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
    C6 C1 N1 . . 123.00(19) ?
    C6 C1 C2 . . 123.24(19) ?
    N1 C1 C2 . . 113.73(17) ?
    O1 C2 C3 . . 124.02(18) ?
    O1 C2 C1 . . 120.68(17) ?
    C3 C2 C1 . . 115.29(17) ?
    C4 C3 C2 . . 121.70(19) ?
    C4 C3 S1 . . 120.40(16) ?
    C2 C3 S1 . . 117.90(14) ?
    C3 C4 C5 . . 119.2(2) ?
    C3 C4 H4 . . 120.4 ?
    C5 C4 H4 . . 120.4 ?
    C4 C5 C6 . . 122.05(19) ?
    C4 C5 N3 . . 119.7(2) ?
    C6 C5 N3 . . 118.2(2) ?
    C1 C6 C5 . . 118.4(2) ?
    C1 C6 H6 . . 120.8 ?
    C5 C6 H6 . . 120.8 ?
    N2 C7 C8 . . 124.18(19) ?
    N2 C7 C15 . . 112.46(19) ?
    C8 C7 C15 . . 123.10(19) ?
    O7 C8 C7 . . 119.8(2) ?
    O7 C8 C9 . . 117.9(2) ?
    C7 C8 C9 . . 122.19(19) ?
    C10 C9 C14 . . 119.0(2) ?
    C10 C9 C8 . . 122.6(2) ?
    C14 C9 C8 . . 118.2(2) ?
    C9 C10 C11 . . 119.8(2) ?
    C9 C10 H10 . . 120.1 ?
    C11 C10 H10 . . 120.1 ?
    C12 C11 C10 . . 120.5(3) ?
    C12 C11 H11 . . 119.8 ?
    C10 C11 H11 . . 119.8 ?
    C11 C12 C13 . . 120.0(2) ?
    C11 C12 H12 . . 120.0 ?
    C13 C12 H12 . . 120.0 ?
    C12 C13 C14 . . 120.1(3) ?
    C12 C13 H13 . . 120.0 ?
    C14 C13 H13 . . 120.0 ?
    C13 C14 C9 . . 120.5(2) ?
    C13 C14 H14 . . 119.8 ?
    C9 C14 H14 . . 119.8 ?
    O8 C15 C16 . . 121.69(19) ?
    O8 C15 C7 . . 118.9(2) ?
    C16 C15 C7 . . 119.36(19) ?
    C21 C16 C17 . . 118.1(2) ?
    C21 C16 C15 . . 119.1(2) ?
    C17 C16 C15 . . 122.75(19) ?
    C18 C17 C16 . . 120.6(2) ?
    C18 C17 H17 . . 119.7 ?
    C16 C17 H17 . . 119.7 ?
    C17 C18 C19 . . 120.2(3) ?
    C17 C18 H18 . . 119.9 ?
    C19 C18 H18 . . 119.9 ?
    C20 C19 C18 . . 119.9(3) ?
    C20 C19 H19 . . 120.1 ?
    C18 C19 H19 . . 120.1 ?
    C19 C20 C21 . . 120.5(2) ?
    C19 C20 H20 . . 119.7 ?
    C21 C20 H20 . . 119.7 ?
    C20 C21 C16 . . 120.6(2) ?
    C20 C21 H21 . . 119.7 ?
    C16 C21 H21 . . 119.7 ?
    N4 C22 C23 . . 112.52(19) ?
    N4 C22 H22A . . 109.1 ?
    C23 C22 H22A . . 109.1 ?
    N4 C22 H22B . . 109.1 ?
    C23 C22 H22B . . 109.1 ?
    H22A C22 H22B . . 107.8 ?
    N5 C23 C22 . . 111.9(2) ?
    N5 C23 H23A . . 109.2 ?
    C22 C23 H23A . . 109.2 ?
    N5 C23 H23B . . 109.2 ?
    C22 C23 H23B . . 109.2 ?
    H23A C23 H23B . . 107.9 ?
    N2 N1 C1 . . 121.57(18) ?
    N2 N1 H1N . . 123.1 ?
    C1 N1 H1N . . 115.0 ?
    N1 N2 C7 . . 120.29(18) ?
    O5 N3 O6 . . 122.1(2) ?
    O5 N3 C5 . . 119.4(3) ?
    O6 N3 C5 . . 118.5(2) ?
    C22 N4 H4A . . 111.9 ?
    C22 N4 H4B . . 108.2 ?
    H4A N4 H4B . . 112.8 ?
    C22 N4 H4C . . 110.6 ?
    H4A N4 H4C . . 105.5 ?
    H4B N4 H4C . . 107.8 ?
    C23 N5 H5A . . 111.6 ?
    C23 N5 H5B . . 112.0 ?
    H5A N5 H5B . . 110.6 ?
    C23 N5 H5C . . 111.4 ?
    H5A N5 H5C . . 102.2 ?
    H5B N5 H5C . . 108.6 ?
    H9A O9 H9B . . 102.6 ?
    H10A O10 H10B . . 109.4 ?
    O2 S1 O4 . . 112.35(11) ?
    O2 S1 O3 . . 112.05(11) ?
    O4 S1 O3 . . 112.11(10) ?
    O2 S1 C3 . . 107.09(10) ?
    O4 S1 C3 . . 106.34(10) ?
    O3 S1 C3 . . 106.41(9) ?
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
    C6 C1 C2 O1 . . . . 175.3(2) ?
    N1 C1 C2 O1 . . . . -2.7(3) ?
    C6 C1 C2 C3 . . . . -3.9(3) ?
    N1 C1 C2 C3 . . . . 178.05(17) ?
    O1 C2 C3 C4 . . . . -174.87(19) ?
    C1 C2 C3 C4 . . . . 4.3(3) ?
    O1 C2 C3 S1 . . . . 5.0(3) ?
    C1 C2 C3 S1 . . . . -175.82(14) ?
    C2 C3 C4 C5 . . . . -2.4(3) ?
    S1 C3 C4 C5 . . . . 177.78(16) ?
    C3 C4 C5 C6 . . . . -0.3(3) ?
    C3 C4 C5 N3 . . . . -177.87(19) ?
    N1 C1 C6 C5 . . . . 179.35(19) ?
    C2 C1 C6 C5 . . . . 1.5(3) ?
    C4 C5 C6 C1 . . . . 0.8(3) ?
    N3 C5 C6 C1 . . . . 178.33(19) ?
    N2 C7 C8 O7 . . . . -9.5(3) ?
    C15 C7 C8 O7 . . . . 164.2(2) ?
    N2 C7 C8 C9 . . . . 166.9(2) ?
    C15 C7 C8 C9 . . . . -19.4(3) ?
    O7 C8 C9 C10 . . . . 143.6(2) ?
    C7 C8 C9 C10 . . . . -32.9(3) ?
    O7 C8 C9 C14 . . . . -31.3(3) ?
    C7 C8 C9 C14 . . . . 152.3(2) ?
    C14 C9 C10 C11 . . . . -0.4(3) ?
    C8 C9 C10 C11 . . . . -175.2(2) ?
    C9 C10 C11 C12 . . . . -1.4(4) ?
    C10 C11 C12 C13 . . . . 1.4(4) ?
    C11 C12 C13 C14 . . . . 0.4(4) ?
    C12 C13 C14 C9 . . . . -2.2(4) ?
    C10 C9 C14 C13 . . . . 2.1(3) ?
    C8 C9 C14 C13 . . . . 177.2(2) ?
    N2 C7 C15 O8 . . . . 133.9(2) ?
    C8 C7 C15 O8 . . . . -40.5(3) ?
    N2 C7 C15 C16 . . . . -44.9(3) ?
    C8 C7 C15 C16 . . . . 140.7(2) ?
    O8 C15 C16 C21 . . . . -19.0(3) ?
    C7 C15 C16 C21 . . . . 159.75(19) ?
    O8 C15 C16 C17 . . . . 159.9(2) ?
    C7 C15 C16 C17 . . . . -21.3(3) ?
    C21 C16 C17 C18 . . . . 0.1(3) ?
    C15 C16 C17 C18 . . . . -178.8(2) ?
    C16 C17 C18 C19 . . . . -2.1(4) ?
    C17 C18 C19 C20 . . . . 2.0(4) ?
    C18 C19 C20 C21 . . . . 0.2(4) ?
    C19 C20 C21 C16 . . . . -2.2(4) ?
    C17 C16 C21 C20 . . . . 2.0(3) ?
    C15 C16 C21 C20 . . . . -179.0(2) ?
    N4 C22 C23 N5 . . . . -77.7(3) ?
    C6 C1 N1 N2 . . . . -6.5(3) ?
    C2 C1 N1 N2 . . . . 171.52(18) ?
    C1 N1 N2 C7 . . . . -178.65(19) ?
    C8 C7 N2 N1 . . . . 2.0(3) ?
    C15 C7 N2 N1 . . . . -172.29(18) ?
    C4 C5 N3 O5 . . . . -11.5(3) ?
    C6 C5 N3 O5 . . . . 170.9(2) ?
    C4 C5 N3 O6 . . . . 167.5(2) ?
    C6 C5 N3 O6 . . . . -10.2(3) ?
    C4 C3 S1 O2 . . . . -123.34(17) ?
    C2 C3 S1 O2 . . . . 56.81(18) ?
    C4 C3 S1 O4 . . . . -3.0(2) ?
    C2 C3 S1 O4 . . . . 177.11(16) ?
    C4 C3 S1 O3 . . . . 116.66(17) ?
    C2 C3 S1 O3 . . . . -63.19(17) ?
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
    O10 H10A O8 4_675 0.85 2.10 2.928(2) 164.6 yes
    O9 H9A O4 . 0.85 1.99 2.827(2) 168.5 yes
    O9 H9B O2 1_655 0.85 2.03 2.866(2) 170.1 yes
    O10 H10B O4 3_676 0.85 2.36 3.139(3) 152.2 yes
    N1 H1N O7 . 0.90 1.92 2.568(2) 127.4 yes
    N4 H4A O1 1_655 0.90 1.94 2.826(2) 166.9 yes
    N4 H4B O6 4_575 0.90 2.30 2.960(2) 129.6 yes
    N4 H4B O7 1_655 0.90 2.24 2.797(2) 119.4 yes
    N5 H5B O1 1_655 0.90 2.01 2.864(2) 158.0 yes
    N4 H4B O6 4_575 0.90 2.30 2.960(2) 129.6 yes
    N4 H4B O7 1_655 0.90 2.24 2.797(2) 119.4 yes
    N4 H4C O3 . 0.90 1.86 2.756(2) 177.1 yes
    N5 H5A O10 1_655 0.90 1.98 2.775(3) 145.7 yes
    N5 H5B O3 1_655 0.90 2.32 2.778(2) 111.6 yes
    N5 H5C O9 3_776 0.90 1.98 2.835(3) 159.2 yes
