##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# 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 data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     'SHELXL-2018/1'
_journal_date_recd_electronic     2022-10-24
_journal_date_accepted     2022-10-25
_journal_name_full     'IUCrData'
_journal_year     2022
_journal_volume     7
_journal_issue     11
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2414314622010331
_journal_coeditor_code     HB4417
_publ_contact_author_name     'Azzam, Rasha A.'
_publ_contact_author_address
;
Department of Chemistry, Helwan University, Cairo,
Egypt
;
_publ_contact_author_email     rashaazzam8@gmail.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Morpholin-4-ium
[5-cyano-6-(4-methylphenyl)-4-(morpholin-4-yl)pyrimidin-2-yl](phenylsulfonyl)\
amide
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Mohamed-Ezzat, Reham A.' .
;
Chemistry of Natural & Microbial Products Department, National Research Center,
Cairo,
Egypt
;
    'Kariuki, Benson M.' .
;
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10
3AT,
UK
;
    'Azzam, Rasha A.' .
;
Department of Chemistry, Helwan University, Cairo,
Egypt
;
_publ_section_synopsis
;
The title salt contains morphilinium cations, which bridge pairs of anions
through N---H...N and N---H...(O,N) hydrogen bonds.
;
_chemical_name_systematic
;\
Morpholin-4-ium [5-cyano-6-(4-methylphenyl)-4-(morpholin-4-yl)pyrimidin-2-yl]\
(phenylsulfonyl)amide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H10 N O +, C22 H20 N5 O3 S -'
_chemical_formula_sum     'C26 H30 N6 O4 S'
_chemical_formula_iupac     'C4 H10 N O +, C22 H20 N5 O3 S -'
_chemical_formula_weight     522.62
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     10.4177(4)
_cell_length_b     11.7104(3)
_cell_length_c     21.5388(7)
_cell_angle_alpha     90
_cell_angle_beta     99.964(3)
_cell_angle_gamma     90
_cell_volume     2588.00(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9606
_cell_measurement_theta_min     3.8190
_cell_measurement_theta_max     28.7040
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.59
_exptl_crystal_size_mid     0.39
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.341
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1104
_exptl_absorpt_coefficient_mu     0.170
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_absorpt_correction_T_min     0.468
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     296(2)
_diffrn_source     ?
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     24156
_diffrn_reflns_av_R_equivalents     0.0264
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_theta_min     3.366
_diffrn_reflns_theta_max     29.618
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.864
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -29
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_refine_special_details
;
Hydrogen atoms were
inserted in idealized positions and a riding model was used with
Uiso(H) set at 1.2 the values for the C or N to which they are
bonded.
;
_reflns_number_total     6299
_reflns_number_gt     4792
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0666
_refine_ls_R_factor_gt     0.0473
_refine_ls_wR_factor_gt     0.1170
_refine_ls_wR_factor_ref     0.1299
_refine_ls_goodness_of_fit_ref     1.066
_refine_ls_restrained_S_all     1.066
_refine_ls_number_reflns     6299
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0510P)²+1.0570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.248
_refine_diff_density_min     -0.423
_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'
    '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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
ORTEP-3 for Windows (Farrugia, 2012)
;
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 0.39746(16) 0.55594(15) 0.26967(8) 0.0364(4) Uani d 1 . .
    C C2 0.4004(2) 0.6037(2) 0.21176(9) 0.0554(5) Uani d 1 . .
    H H2 0.431138 0.677645 0.208445 0.066 Uiso calc 1 . .
    C C3 0.3566(3) 0.5391(3) 0.15822(11) 0.0751(8) Uani d 1 . .
    H H3 0.355923 0.570912 0.118600 0.090 Uiso calc 1 . .
    C C4 0.3144(2) 0.4296(3) 0.16295(12) 0.0723(8) Uani d 1 . .
    H H4 0.287794 0.386557 0.126719 0.087 Uiso calc 1 . .
    C C5 0.3111(2) 0.3831(2) 0.22091(13) 0.0661(7) Uani d 1 . .
    H H5 0.281315 0.308830 0.224035 0.079 Uiso calc 1 . .
    C C6 0.3517(2) 0.44611(17) 0.27452(10) 0.0512(5) Uani d 1 . .
    H H6 0.348518 0.414928 0.313928 0.061 Uiso calc 1 . .
    C C7 0.64862(16) 0.52093(14) 0.37849(7) 0.0329(4) Uani d 1 . .
    C C8 0.80885(17) 0.51091(14) 0.31695(8) 0.0338(4) Uani d 1 . .
    C C9 0.88299(16) 0.43727(14) 0.36271(8) 0.0339(4) Uani d 1 . .
    C C10 0.82690(16) 0.40889(14) 0.41528(8) 0.0338(4) Uani d 1 . .
    C C11 0.7780(2) 0.64082(18) 0.22731(10) 0.0513(5) Uani d 1 . .
    H H11A 0.728043 0.684328 0.253162 0.062 Uiso calc 1 . .
    H H11B 0.717953 0.607433 0.192622 0.062 Uiso calc 1 . .
    C C12 0.8723(3) 0.7172(2) 0.20250(13) 0.0690(7) Uani d 1 . .
    H H12A 0.824400 0.776570 0.176883 0.083 Uiso calc 1 . .
    H H12B 0.928029 0.753801 0.237609 0.083 Uiso calc 1 . .
    C C13 1.0217(3) 0.5704(3) 0.20295(15) 0.0853(9) Uani d 1 . .
    H H13A 1.080848 0.605144 0.237535 0.102 Uiso calc 1 . .
    H H13B 1.073593 0.529160 0.177068 0.102 Uiso calc 1 . .
    C C14 0.9353(2) 0.48884(19) 0.22871(10) 0.0526(5) Uani d 1 . .
    H H14A 0.882101 0.447882 0.194430 0.063 Uiso calc 1 . .
    H H14B 0.987657 0.433602 0.255552 0.063 Uiso calc 1 . .
    C C15 1.01574(18) 0.40786(16) 0.36277(9) 0.0408(4) Uani d 1 . .
    C C16 0.89636(17) 0.33313(15) 0.46580(8) 0.0365(4) Uani d 1 . .
    C C17 0.95107(19) 0.23040(16) 0.45184(9) 0.0443(4) Uani d 1 . .
    H H17 0.940804 0.205576 0.410260 0.053 Uiso calc 1 . .
    C C18 1.0208(2) 0.16462(18) 0.49937(10) 0.0509(5) Uani d 1 . .
    H H18 1.055758 0.095288 0.489394 0.061 Uiso calc 1 . .
    C C19 1.0396(2) 0.20040(19) 0.56175(10) 0.0516(5) Uani d 1 . .
    C C20 0.9792(2) 0.29990(19) 0.57567(9) 0.0538(5) Uani d 1 . .
    H H20 0.986764 0.322991 0.617454 0.065 Uiso calc 1 . .
    C C21 0.9077(2) 0.36606(17) 0.52859(9) 0.0455(4) Uani d 1 . .
    H H21 0.867217 0.432463 0.538977 0.055 Uiso calc 1 . .
    C C22 1.1275(3) 0.1340(3) 0.61238(13) 0.0786(8) Uani d 1 . .
    H H22A 1.212050 0.169081 0.620502 0.118 Uiso calc 1 . .
    H H22B 1.135534 0.056836 0.598458 0.118 Uiso calc 1 . .
    H H22C 1.090822 0.133863 0.650304 0.118 Uiso calc 1 . .
    C C23 0.5070(3) 0.14024(18) 0.53116(11) 0.0636(6) Uani d 1 . .
    H H23A 0.543086 0.063991 0.537983 0.076 Uiso calc 1 . .
    H H23B 0.494986 0.170698 0.571640 0.076 Uiso calc 1 . .
    C C24 0.6004(2) 0.21430(19) 0.50402(11) 0.0567(5) Uani d 1 . .
    H H24A 0.682757 0.217948 0.532919 0.068 Uiso calc 1 . .
    H H24B 0.616321 0.182007 0.464587 0.068 Uiso calc 1 . .
    C C25 0.3288(2) 0.2453(2) 0.48171(14) 0.0689(7) Uani d 1 . .
    H H25A 0.316172 0.275345 0.522183 0.083 Uiso calc 1 . .
    H H25B 0.244099 0.240285 0.454790 0.083 Uiso calc 1 . .
    C C26 0.4142(2) 0.32545(19) 0.45255(11) 0.0546(5) Uani d 1 . .
    H H26A 0.422374 0.298634 0.410798 0.066 Uiso calc 1 . .
    H H26B 0.375257 0.400904 0.448447 0.066 Uiso calc 1 . .
    O O1 0.32666(13) 0.65594(12) 0.36557(6) 0.0501(3) Uani d 1 . .
    O O2 0.50656(15) 0.73961(11) 0.32196(7) 0.0514(4) Uani d 1 . .
    O O3 0.9501(2) 0.65779(19) 0.16615(10) 0.0938(7) Uani d 1 . .
    O O4 0.38439(18) 0.13440(13) 0.49027(8) 0.0684(5) Uani d 1 . .
    S S1 0.44351(4) 0.63797(4) 0.33901(2) 0.03651(13) Uani d 1 . .
    N N1 0.53251(14) 0.55919(12) 0.39007(6) 0.0361(3) Uani d 1 . .
    N N2 0.71172(14) 0.44877(12) 0.42381(6) 0.0356(3) Uani d 1 . .
    N N3 0.69318(14) 0.54979(12) 0.32594(6) 0.0358(3) Uani d 1 . .
    N N4 0.85165(15) 0.55056(13) 0.26502(7) 0.0420(4) Uani d 1 . .
    N N5 1.12314(18) 0.38456(18) 0.36510(9) 0.0609(5) Uani d 1 . .
    N N6 0.54503(16) 0.33128(13) 0.49288(7) 0.0438(4) Uani d 1 . .
    H H6A 0.538585 0.363750 0.529578 0.053 Uiso calc 1 . .
    H H6B 0.597821 0.373892 0.474098 0.053 Uiso calc 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 C2 . 1.372(3) ?
    C1 C6 . 1.382(3) ?
    C1 S1 . 1.7708(17) ?
    C2 C3 . 1.389(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.365(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.368(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.374(3) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 N3 . 1.339(2) ?
    C7 N1 . 1.353(2) ?
    C7 N2 . 1.370(2) ?
    C8 N3 . 1.333(2) ?
    C8 N4 . 1.356(2) ?
    C8 C9 . 1.431(2) ?
    C9 C10 . 1.401(2) ?
    C9 C15 . 1.425(3) ?
    C10 N2 . 1.330(2) ?
    C10 C16 . 1.491(2) ?
    C11 N4 . 1.466(2) ?
    C11 C12 . 1.494(3) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 O3 . 1.405(3) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 O3 . 1.423(3) ?
    C13 C14 . 1.484(4) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 N4 . 1.459(2) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 N5 . 1.144(2) ?
    C16 C17 . 1.386(3) ?
    C16 C21 . 1.392(3) ?
    C17 C18 . 1.383(3) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.389(3) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.381(3) ?
    C19 C22 . 1.513(3) ?
    C20 C21 . 1.387(3) ?
    C20 H20 . 0.9300 ?
    C21 H21 . 0.9300 ?
    C22 H22A . 0.9600 ?
    C22 H22B . 0.9600 ?
    C22 H22C . 0.9600 ?
    C23 O4 . 1.423(3) ?
    C23 C24 . 1.495(3) ?
    C23 H23A . 0.9700 ?
    C23 H23B . 0.9700 ?
    C24 N6 . 1.490(3) ?
    C24 H24A . 0.9700 ?
    C24 H24B . 0.9700 ?
    C25 O4 . 1.421(3) ?
    C25 C26 . 1.504(3) ?
    C25 H25A . 0.9700 ?
    C25 H25B . 0.9700 ?
    C26 N6 . 1.486(3) ?
    C26 H26A . 0.9700 ?
    C26 H26B . 0.9700 ?
    O1 S1 . 1.4472(14) ?
    O2 S1 . 1.4375(14) ?
    S1 N1 . 1.6023(14) ?
    N6 H6A . 0.8900 ?
    N6 H6B . 0.8900 ?
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
    C2 C1 C6 . . 120.69(18) ?
    C2 C1 S1 . . 120.00(15) ?
    C6 C1 S1 . . 119.20(14) ?
    C1 C2 C3 . . 118.5(2) ?
    C1 C2 H2 . . 120.8 ?
    C3 C2 H2 . . 120.8 ?
    C4 C3 C2 . . 120.9(2) ?
    C4 C3 H3 . . 119.5 ?
    C2 C3 H3 . . 119.5 ?
    C3 C4 C5 . . 120.1(2) ?
    C3 C4 H4 . . 120.0 ?
    C5 C4 H4 . . 120.0 ?
    C4 C5 C6 . . 120.1(2) ?
    C4 C5 H5 . . 120.0 ?
    C6 C5 H5 . . 120.0 ?
    C5 C6 C1 . . 119.8(2) ?
    C5 C6 H6 . . 120.1 ?
    C1 C6 H6 . . 120.1 ?
    N3 C7 N1 . . 121.60(15) ?
    N3 C7 N2 . . 124.35(16) ?
    N1 C7 N2 . . 114.01(15) ?
    N3 C8 N4 . . 115.94(15) ?
    N3 C8 C9 . . 119.96(15) ?
    N4 C8 C9 . . 124.00(16) ?
    C10 C9 C15 . . 118.84(15) ?
    C10 C9 C8 . . 116.65(15) ?
    C15 C9 C8 . . 123.66(16) ?
    N2 C10 C9 . . 122.75(15) ?
    N2 C10 C16 . . 116.35(16) ?
    C9 C10 C16 . . 120.89(16) ?
    N4 C11 C12 . . 108.46(17) ?
    N4 C11 H11A . . 110.0 ?
    C12 C11 H11A . . 110.0 ?
    N4 C11 H11B . . 110.0 ?
    C12 C11 H11B . . 110.0 ?
    H11A C11 H11B . . 108.4 ?
    O3 C12 C11 . . 112.4(2) ?
    O3 C12 H12A . . 109.1 ?
    C11 C12 H12A . . 109.1 ?
    O3 C12 H12B . . 109.1 ?
    C11 C12 H12B . . 109.1 ?
    H12A C12 H12B . . 107.9 ?
    O3 C13 C14 . . 112.2(2) ?
    O3 C13 H13A . . 109.2 ?
    C14 C13 H13A . . 109.2 ?
    O3 C13 H13B . . 109.2 ?
    C14 C13 H13B . . 109.2 ?
    H13A C13 H13B . . 107.9 ?
    N4 C14 C13 . . 109.8(2) ?
    N4 C14 H14A . . 109.7 ?
    C13 C14 H14A . . 109.7 ?
    N4 C14 H14B . . 109.7 ?
    C13 C14 H14B . . 109.7 ?
    H14A C14 H14B . . 108.2 ?
    N5 C15 C9 . . 177.6(2) ?
    C17 C16 C21 . . 118.84(16) ?
    C17 C16 C10 . . 121.61(16) ?
    C21 C16 C10 . . 119.55(16) ?
    C18 C17 C16 . . 120.40(19) ?
    C18 C17 H17 . . 119.8 ?
    C16 C17 H17 . . 119.8 ?
    C17 C18 C19 . . 121.1(2) ?
    C17 C18 H18 . . 119.5 ?
    C19 C18 H18 . . 119.5 ?
    C20 C19 C18 . . 118.13(18) ?
    C20 C19 C22 . . 121.3(2) ?
    C18 C19 C22 . . 120.6(2) ?
    C19 C20 C21 . . 121.3(2) ?
    C19 C20 H20 . . 119.3 ?
    C21 C20 H20 . . 119.3 ?
    C20 C21 C16 . . 120.01(19) ?
    C20 C21 H21 . . 120.0 ?
    C16 C21 H21 . . 120.0 ?
    C19 C22 H22A . . 109.5 ?
    C19 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    C19 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    O4 C23 C24 . . 111.16(18) ?
    O4 C23 H23A . . 109.4 ?
    C24 C23 H23A . . 109.4 ?
    O4 C23 H23B . . 109.4 ?
    C24 C23 H23B . . 109.4 ?
    H23A C23 H23B . . 108.0 ?
    N6 C24 C23 . . 109.7(2) ?
    N6 C24 H24A . . 109.7 ?
    C23 C24 H24A . . 109.7 ?
    N6 C24 H24B . . 109.7 ?
    C23 C24 H24B . . 109.7 ?
    H24A C24 H24B . . 108.2 ?
    O4 C25 C26 . . 111.5(2) ?
    O4 C25 H25A . . 109.3 ?
    C26 C25 H25A . . 109.3 ?
    O4 C25 H25B . . 109.3 ?
    C26 C25 H25B . . 109.3 ?
    H25A C25 H25B . . 108.0 ?
    N6 C26 C25 . . 109.50(18) ?
    N6 C26 H26A . . 109.8 ?
    C25 C26 H26A . . 109.8 ?
    N6 C26 H26B . . 109.8 ?
    C25 C26 H26B . . 109.8 ?
    H26A C26 H26B . . 108.2 ?
    C12 O3 C13 . . 110.05(19) ?
    C25 O4 C23 . . 109.80(17) ?
    O2 S1 O1 . . 115.69(9) ?
    O2 S1 N1 . . 114.60(8) ?
    O1 S1 N1 . . 103.82(8) ?
    O2 S1 C1 . . 107.62(9) ?
    O1 S1 C1 . . 106.78(8) ?
    N1 S1 C1 . . 107.86(8) ?
    C7 N1 S1 . . 119.59(12) ?
    C10 N2 C7 . . 116.83(15) ?
    C8 N3 C7 . . 119.39(15) ?
    C8 N4 C14 . . 125.78(15) ?
    C8 N4 C11 . . 119.25(15) ?
    C14 N4 C11 . . 111.35(15) ?
    C26 N6 C24 . . 110.01(16) ?
    C26 N6 H6A . . 109.7 ?
    C24 N6 H6A . . 109.7 ?
    C26 N6 H6B . . 109.7 ?
    C24 N6 H6B . . 109.7 ?
    H6A N6 H6B . . 108.2 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C7 N1 S1 C1 . . . . 63.74(15) ?
    N3 C7 N1 S1 . . . . 1.9(2) ?
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
    N6 H6A O1 3_666 0.89 2.45 3.113(2) 131 yes
    N6 H6A N1 3_666 0.89 2.19 3.059(2) 165 yes
    N6 H6B N2 . 0.89 1.95 2.831(2) 171 yes
_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.
;
_shelx_estimated_absorpt_T_min     0.907
_shelx_estimated_absorpt_T_max     0.964
