##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_global
_audit_creation_method     'manual editing of form.cif'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2009-10-29
_journal_date_accepted     2009-11-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     12
_journal_page_first     o3183
_journal_page_last     o3183
_journal_paper_category     QO
_journal_coeditor_code     LH2943
_publ_contact_author_name     'Hai-Bin Wang'
_publ_contact_author_address
;
   College of Chemical Engineering and Materials Science
   Zhejiang University of Technology
   Hangzhou 310014
   People's Republic of China
;
_publ_contact_author_email     zgdwhb@sina.com
_publ_contact_author_fax     '++86-571-88320415'
_publ_contact_author_phone     '++86-571-88320415'
_publ_section_title
;
2-Amino-3-methylpyridinium 2-amino-5-methylpyridinium sulfate monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
'Jiang Gong'
;
   Department of Medicine
   Tibet Nationalities Institute
   Xianyang, Shaanxi 712082
   People's Republic of China
   Key Laboratory of Resource Biology and Biotechnology in Western China, 
   Ministry of Education, College of Life Science, Northwest University, 
   Xi'an 710069, People's Republic of China
;
 
  'Gang Chen'
;
   College of Pharmaceutical Sciences
   Zhejiang University of Technology
   Hangzhou 310014
   People's Republic of China 
;
'Shi-Feng Ni'
;
   Key Laboratory of Resource Biology and Biotechnology in Western China, 
   Ministry of Education, College of Life Science, Northwest University, 
   Xi'an 710069, People's Republic of China
;
 'Yong-Yao Zhang'
;
   College of Pharmaceutical Sciences
   Zhejiang University of Technology
   Hangzhou 310014
   People's Republic of China 
;

  'Hai-Bin Wang'
; 
   College of Chemical Engineering and Materials Science
   Zhejiang University of Technology
   Hangzhou 310014
   People's Republic of China 
;  

data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2-Amino-3-methylpyridinium 2-amino-5-methylpyridinium sulfate monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C6 H9 N2 +), O4 S 2-, H2 O'
_chemical_formula_sum     'C12 H20 N4 O5 S '
_chemical_formula_iupac     '2C6 H9 N2 +, S O4 2-, H2 O'
_chemical_formula_weight     332.39
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     8.4071(7)
_cell_length_b     20.7654(17)
_cell_length_c     9.3369(8)
_cell_angle_alpha     90.00
_cell_angle_beta     103.9830(10)
_cell_angle_gamma     90.00
_cell_volume     1581.7(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     2.13
_cell_measurement_theta_max     25.06
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.30
_exptl_crystal_density_diffrn     1.396
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     704.0
_exptl_absorpt_coefficient_mu     0.234
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.908
_exptl_absorpt_correction_T_max     0.923
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
                                'Bruker SMART APEX area-detector diffractometer'
_diffrn_measurement_method     'φ and ω scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8087
_diffrn_reflns_av_R_equivalents     0.0153
_diffrn_reflns_av_sigmaI/netI     0.0154
_diffrn_reflns_theta_min     1.96
_diffrn_reflns_theta_max     25.02
_diffrn_reflns_theta_full     25.02
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -24
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) 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.
;
_reflns_number_total     2780
_reflns_number_gt     2492
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0465
_refine_ls_R_factor_gt     0.0425
_refine_ls_wR_factor_gt     0.1254
_refine_ls_wR_factor_ref     0.1294
_refine_ls_goodness_of_fit_ref     1.059
_refine_ls_restrained_S_all     1.059
_refine_ls_number_reflns     2780
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0672P)²+1.0523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.374
_refine_diff_density_min     -0.375
_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'
    'W' 'W' -0.8490 6.8722
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    H H5B 0.897(4) 0.5692(16) 0.975(4) 0.072(10) Uiso d . 1 . .
    H H5A 0.873(4) 0.5243(17) 1.060(4) 0.076(12) Uiso d . 1 . .
    S S1 0.13278(6) 0.60692(2) 0.79985(6) 0.03698(19) Uani d . 1 . .
    O O1 0.3104(2) 0.60658(8) 0.8712(2) 0.0532(5) Uani d . 1 . .
    O O2 0.0451(2) 0.63253(9) 0.9043(2) 0.0589(5) Uani d . 1 . .
    O O3 0.08256(19) 0.53962(8) 0.76110(18) 0.0468(4) Uani d . 1 . .
    O O4 0.1027(3) 0.64557(10) 0.6672(2) 0.0701(6) Uani d . 1 . .
    O O5 0.8248(2) 0.55071(10) 1.0044(2) 0.0524(5) Uani d . 1 . .
    N N1 0.4680(2) 0.67850(8) 1.09636(19) 0.0366(4) Uani d . 1 . .
    H H1 0.4085 0.6519 1.0356 0.044 Uiso calc R 1 . .
    N N2 0.2340(2) 0.73695(10) 1.0919(2) 0.0537(5) Uani d . 1 . .
    H H2A 0.1785 0.7101 1.0292 0.064 Uiso calc R 1 . .
    H H2B 0.1856 0.7691 1.1213 0.064 Uiso calc R 1 . .
    N N3 0.3036(2) 0.47027(10) 0.6431(2) 0.0439(5) Uani d . 1 . .
    H H3 0.2413 0.4940 0.6818 0.053 Uiso calc R 1 . .
    N N4 0.5202(3) 0.50690(11) 0.8229(2) 0.0550(6) Uani d . 1 . .
    H H4A 0.4523 0.5294 0.8577 0.066 Uiso calc R 1 . .
    H H4B 0.6232 0.5080 0.8647 0.066 Uiso calc R 1 . .
    C C1 0.3949(3) 0.72881(11) 1.1434(2) 0.0383(5) Uani d . 1 . .
    C C2 0.4942(3) 0.77118(11) 1.2445(3) 0.0452(5) Uani d . 1 . .
    H H2 0.4480 0.8064 1.2807 0.054 Uiso calc R 1 . .
    C C3 0.6580(3) 0.76018(12) 1.2886(3) 0.0489(6) Uani d . 1 . .
    H H3A 0.7229 0.7884 1.3552 0.059 Uiso calc R 1 . .
    C C4 0.7325(3) 0.70730(12) 1.2365(3) 0.0443(5) Uani d . 1 . .
    C C5 0.6321(3) 0.66757(11) 1.1403(2) 0.0406(5) Uani d . 1 . .
    H H5 0.6764 0.6320 1.1035 0.049 Uiso calc R 1 . .
    C C6 0.9147(3) 0.69585(16) 1.2847(4) 0.0686(8) Uani d . 1 . .
    H H6A 0.9644 0.7290 1.3526 0.103 Uiso calc R 1 . .
    H H6B 0.9607 0.6966 1.2001 0.103 Uiso calc R 1 . .
    H H6C 0.9350 0.6546 1.3322 0.103 Uiso calc R 1 . .
    C C7 0.4663(3) 0.47068(11) 0.7055(2) 0.0409(5) Uani d . 1 . .
    C C8 0.5701(3) 0.43135(11) 0.6419(3) 0.0443(5) Uani d . 1 . .
    C C9 0.4968(4) 0.39642(13) 0.5209(3) 0.0584(7) Uani d . 1 . .
    H H9 0.5618 0.3708 0.4764 0.070 Uiso calc R 1 . .
    C C10 0.3270(4) 0.39747(14) 0.4606(3) 0.0668(8) Uani d . 1 . .
    H H10 0.2803 0.3727 0.3783 0.080 Uiso calc R 1 . .
    C C11 0.2333(3) 0.43492(13) 0.5239(3) 0.0553(7) Uani d . 1 . .
    H H11 0.1205 0.4364 0.4856 0.066 Uiso calc R 1 . .
    C C12 0.7509(3) 0.42992(14) 0.7089(3) 0.0584(7) Uani d . 1 . .
    H H12A 0.7763 0.4577 0.7935 0.088 Uiso calc R 1 . .
    H H12B 0.8083 0.4444 0.6376 0.088 Uiso calc R 1 . .
    H H12C 0.7840 0.3867 0.7385 0.088 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    S1 0.0324(3) 0.0332(3) 0.0414(3) -0.0057(2) 0.0014(2) 0.0011(2)
    O1 0.0341(9) 0.0525(10) 0.0654(11) -0.0031(7) -0.0027(8) -0.0152(8)
    O2 0.0513(11) 0.0522(11) 0.0765(12) -0.0050(8) 0.0215(9) -0.0146(9)
    O3 0.0433(9) 0.0382(9) 0.0543(10) -0.0094(7) 0.0030(7) -0.0033(7)
    O4 0.0798(14) 0.0605(12) 0.0590(12) -0.0227(10) -0.0047(10) 0.0196(9)
    O5 0.0385(10) 0.0571(11) 0.0607(12) -0.0011(9) 0.0103(9) 0.0047(9)
    N1 0.0374(10) 0.0344(9) 0.0361(9) -0.0005(7) 0.0052(7) -0.0023(7)
    N2 0.0389(11) 0.0536(12) 0.0639(14) 0.0080(9) 0.0034(10) -0.0141(10)
    N3 0.0387(10) 0.0449(11) 0.0465(11) 0.0045(8) 0.0071(8) 0.0032(9)
    N4 0.0383(11) 0.0714(15) 0.0506(12) 0.0024(10) 0.0018(9) -0.0153(11)
    C1 0.0404(12) 0.0390(12) 0.0347(11) 0.0041(9) 0.0077(9) 0.0022(9)
    C2 0.0516(14) 0.0408(12) 0.0415(12) 0.0046(10) 0.0080(10) -0.0081(10)
    C3 0.0511(14) 0.0475(14) 0.0425(13) -0.0055(11) 0.0003(11) -0.0078(10)
    C4 0.0385(12) 0.0476(13) 0.0444(12) -0.0003(10) 0.0052(10) 0.0027(10)
    C5 0.0401(12) 0.0391(12) 0.0429(12) 0.0053(9) 0.0108(10) 0.0018(9)
    C6 0.0398(14) 0.077(2) 0.083(2) -0.0004(13) 0.0031(13) -0.0047(17)
    C7 0.0430(12) 0.0402(12) 0.0375(11) -0.0011(9) 0.0060(9) 0.0052(9)
    C8 0.0453(13) 0.0412(12) 0.0459(12) 0.0055(10) 0.0101(10) 0.0056(10)
    C9 0.0624(17) 0.0525(15) 0.0592(16) 0.0093(12) 0.0127(13) -0.0087(12)
    C10 0.0681(19) 0.0652(18) 0.0580(17) 0.0031(14) -0.0028(14) -0.0178(14)
    C11 0.0488(14) 0.0547(15) 0.0529(15) -0.0019(12) -0.0061(12) -0.0008(12)
    C12 0.0462(14) 0.0590(16) 0.0687(17) 0.0090(12) 0.0116(13) 0.0029(13)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S1 O4 . 1.4460(19) n
    S1 O2 . 1.4577(19) n
    S1 O3 . 1.4792(16) n
    S1 O1 . 1.4808(17) n
    O5 H5B . 0.82(4) ?
    O5 H5A . 0.79(4) ?
    N1 C1 . 1.339(3) n
    N1 C5 . 1.360(3) n
    N1 H1 . 0.8600 ?
    N2 C1 . 1.333(3) n
    N2 H2A . 0.8600 ?
    N2 H2B . 0.8600 ?
    N3 C11 . 1.345(3) n
    N3 C7 . 1.351(3) n
    N3 H3 . 0.8600 ?
    N4 C7 . 1.316(3) n
    N4 H4A . 0.8600 ?
    N4 H4B . 0.8600 ?
    C1 C2 . 1.407(3) ?
    C2 C3 . 1.358(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.408(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.354(3) ?
    C4 C6 . 1.508(3) ?
    C5 H5 . 0.9300 ?
    C6 H6A . 0.9600 ?
    C6 H6B . 0.9600 ?
    C6 H6C . 0.9600 ?
    C7 C8 . 1.426(3) ?
    C8 C9 . 1.358(4) ?
    C8 C12 . 1.498(3) ?
    C9 C10 . 1.402(4) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.341(4) ?
    C10 H10 . 0.9300 ?
    C11 H11 . 0.9300 ?
    C12 H12A . 0.9600 ?
    C12 H12B . 0.9600 ?
    C12 H12C . 0.9600 ?
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
    O4 S1 O2 . . 111.00(13) n
    O4 S1 O3 . . 109.53(11) n
    O2 S1 O3 . . 110.35(10) n
    O4 S1 O1 . . 109.70(12) n
    O2 S1 O1 . . 108.56(11) n
    O3 S1 O1 . . 107.63(9) n
    H5B O5 H5A . . 104(3) ?
    C1 N1 C5 . . 122.93(19) n
    C1 N1 H1 . . 118.5 ?
    C5 N1 H1 . . 118.5 ?
    C1 N2 H2A . . 120.0 ?
    C1 N2 H2B . . 120.0 ?
    H2A N2 H2B . . 120.0 ?
    C11 N3 C7 . . 123.8(2) n
    C11 N3 H3 . . 118.1 ?
    C7 N3 H3 . . 118.1 ?
    C7 N4 H4A . . 120.0 ?
    C7 N4 H4B . . 120.0 ?
    H4A N4 H4B . . 120.0 ?
    N2 C1 N1 . . 119.1(2) n
    N2 C1 C2 . . 123.3(2) n
    N1 C1 C2 . . 117.6(2) n
    C3 C2 C1 . . 119.5(2) ?
    C3 C2 H2 . . 120.3 ?
    C1 C2 H2 . . 120.3 ?
    C2 C3 C4 . . 122.0(2) ?
    C2 C3 H3A . . 119.0 ?
    C4 C3 H3A . . 119.0 ?
    C5 C4 C3 . . 116.5(2) ?
    C5 C4 C6 . . 121.9(2) ?
    C3 C4 C6 . . 121.6(2) ?
    C4 C5 N1 . . 121.5(2) n
    C4 C5 H5 . . 119.2 ?
    N1 C5 H5 . . 119.2 ?
    C4 C6 H6A . . 109.5 ?
    C4 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C4 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    N4 C7 N3 . . 118.1(2) n
    N4 C7 C8 . . 123.5(2) n
    N3 C7 C8 . . 118.3(2) n
    C9 C8 C7 . . 116.9(2) ?
    C9 C8 C12 . . 123.2(2) ?
    C7 C8 C12 . . 119.9(2) ?
    C8 C9 C10 . . 122.6(3) ?
    C8 C9 H9 . . 118.7 ?
    C10 C9 H9 . . 118.7 ?
    C11 C10 C9 . . 118.8(3) ?
    C11 C10 H10 . . 120.6 ?
    C9 C10 H10 . . 120.6 ?
    C10 C11 N3 . . 119.6(2) n
    C10 C11 H11 . . 120.2 ?
    N3 C11 H11 . . 120.2 ?
    C8 C12 H12A . . 109.5 ?
    C8 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C8 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C5 N1 C1 N2 . . . . 178.2(2) ?
    C5 N1 C1 C2 . . . . -0.9(3) ?
    N2 C1 C2 C3 . . . . -178.4(2) ?
    N1 C1 C2 C3 . . . . 0.7(3) ?
    C1 C2 C3 C4 . . . . -0.1(4) ?
    C2 C3 C4 C5 . . . . -0.3(4) ?
    C2 C3 C4 C6 . . . . 179.3(2) ?
    C3 C4 C5 N1 . . . . 0.2(3) ?
    C6 C4 C5 N1 . . . . -179.5(2) ?
    C1 N1 C5 C4 . . . . 0.4(3) ?
    C11 N3 C7 N4 . . . . -179.4(2) ?
    C11 N3 C7 C8 . . . . -0.1(3) ?
    N4 C7 C8 C9 . . . . 179.8(2) ?
    N3 C7 C8 C9 . . . . 0.6(3) ?
    N4 C7 C8 C12 . . . . -0.1(4) ?
    N3 C7 C8 C12 . . . . -179.3(2) ?
    C7 C8 C9 C10 . . . . -0.9(4) ?
    C12 C8 C9 C10 . . . . 179.0(3) ?
    C8 C9 C10 C11 . . . . 0.7(5) ?
    C9 C10 C11 N3 . . . . -0.1(4) ?
    C7 N3 C11 C10 . . . . -0.1(4) ?
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
    N1 H1 O1 1_555 0.86 1.82 2.657(2) 164.0 yes
    N2 H2A O2 1_555 0.86 2.14 2.991(3) 170.3 yes
    N3 H3 O3 1_555 0.86 1.93 2.781(3) 173.3 yes
    N4 H4A O1 1_555 0.86 2.02 2.826(3) 155.7 yes
    N4 H4B O5 1_555 0.86 2.07 2.857(3) 151.5 yes
    C5 H5 O5 1_555 0.93 2.41 3.334(3) 171.2 yes
    O5 H5B O2 1_655 0.82(3) 2.03(3) 2.833(3) 167(3) yes
    O5 H5A O3 3_667 0.80(2) 2.10(4) 2.845(3) 157(3) yes
    C2 H2 O1 4_576 0.93 2.41 3.334(3) 175.9 yes
    N2 H2B O4 4_576 0.86 1.99 2.835(3) 167.8 yes
    C11 H11 O3 3_566 0.93 2.56 3.317(3) 138.4 yes
