##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-01-31
_journal_date_accepted     2007-03-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      4
_journal_page_first     o1696
_journal_page_last     o1698
_journal_paper_category     EO
_journal_coeditor_code     CF2088
_publ_contact_author_name     ' Hengzhen,Shi'
_publ_contact_author_address
;
Department of Chemistry
Zhoukou Normal University
PO Box 466001
Zhoukou
P.R.China
;
_publ_contact_author_email     hzshi@zknu.edu.cn
_publ_contact_author_fax     86-394-8593141
_publ_contact_author_phone     86-394-8592279
_publ_section_title
;
A new non-metal borophosphate with a supramolecular network
;
loop_
    _publ_author_name
    _publ_author_address
    'Min Li'
;
Department of Chemistry
Zhoukou Normal University
Zhoukou 466001
People's Republic of China
;
    'Hui Xu'
;
College of Pharmacy
Yantai University
Yantai 264005
People's Republic of China
;
    'Zhen-Ling Wang'
;
Department of Chemistry
Zhoukou Normal University
Zhoukou 466001
People's Republic of China
;
    'Heng-Zhen Shi'
;
Department of Chemistry
Zhoukou Normal University
Zhoukou 466001
People's Republic of China
;
data_I
_chemical_name_systematic
;
catena-poly[hemi(piperazine-1,4-diium) [boron-di-μ-hydrogenphosphato-
κ⁴O:O']]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H12 N2 2+, H4 B2 O16 P4 2-'
_chemical_formula_sum     'C4 H16 B2 N2 O16 P4'
_chemical_formula_iupac     'C4 H12 N2 2+, H4 B2 O16 P4 2-'
_chemical_formula_weight     493.69
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.3433(10)
_cell_length_b     10.1179(13)
_cell_length_c     10.5228(14)
_cell_angle_alpha     89.510(2)
_cell_angle_beta     84.514(2)
_cell_angle_gamma     88.697(2)
_cell_volume     778.03(18)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2443
_cell_measurement_theta_min     2.79
_cell_measurement_theta_max     28.19
_cell_measurement_temperature     291(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.09
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     2.107
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     504
_exptl_absorpt_coefficient_mu     0.583
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.870
_exptl_absorpt_correction_T_max     0.957
_exptl_special_details
;
;
_diffrn_ambient_temperature     291(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 CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5963
_diffrn_reflns_av_R_equivalents     0.0197
_diffrn_reflns_av_sigmaI/netI     0.0305
_diffrn_reflns_theta_min     2.79
_diffrn_reflns_theta_max     25.50
_diffrn_reflns_theta_full     25.50
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_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 > 2sigma(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     2876
_reflns_number_gt     2424
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0395
_refine_ls_R_factor_gt     0.0316
_refine_ls_wR_factor_gt     0.0792
_refine_ls_wR_factor_ref     0.0841
_refine_ls_goodness_of_fit_ref     1.049
_refine_ls_restrained_S_all     1.049
_refine_ls_number_reflns     2876
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.0406P)²+0.712P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.350
_refine_diff_density_min     -0.426
_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'
    'B' 'B' 0.0013 0.0007
                         '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'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2003)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2003)'
_computing_data_reduction     'SAINT-Plus'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2000)'
_computing_publication_material     'SHELXTL'
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
    P P1 0.42963(8) 0.50205(6) 0.67864(6) 0.01232(16) Uani d . 1 . .
    P P2 0.06302(8) 0.30552(6) 0.44962(6) 0.01184(16) Uani d . 1 . .
    P P3 0.56363(9) 0.81378(6) 0.97631(6) 0.01386(17) Uani d . 1 . .
    P P4 0.98552(8) 1.06796(6) 0.81318(6) 0.01277(16) Uani d . 1 . .
    B B1 0.2375(4) 0.5449(3) 0.4661(3) 0.0131(6) Uani d . 1 . .
    B B2 0.7594(4) 1.0311(3) 1.0326(3) 0.0134(6) Uani d . 1 . .
    O O1 0.4829(3) 0.64730(17) 0.69034(18) 0.0203(4) Uani d . 1 . .
    H H1 0.5279 0.6575 0.7579 0.030 Uiso calc R 1 . .
    O O2 0.3670(2) 0.43791(18) 0.80281(17) 0.0206(4) Uani d . 1 . .
    O O3 0.2685(2) 0.50034(17) 0.59469(16) 0.0174(4) Uani d . 1 . .
    O O4 0.4075(2) 0.57938(16) 0.38951(17) 0.0166(4) Uani d . 1 . .
    O O5 0.1243(2) 0.66728(17) 0.47089(16) 0.0160(4) Uani d . 1 . .
    O O6 0.1416(2) 0.44118(16) 0.40246(16) 0.0139(4) Uani d . 1 . .
    O O7 0.1839(2) 0.22481(17) 0.52817(17) 0.0176(4) Uani d . 1 . .
    O O8 0.0244(3) 0.23977(18) 0.32408(17) 0.0227(4) Uani d . 1 . .
    H H8 0.0536 0.1612 0.3263 0.034 Uiso calc R 1 . .
    O O9 0.6164(3) 0.69944(18) 0.89065(19) 0.0262(5) Uani d . 1 . .
    O O10 0.4918(3) 0.7706(2) 1.11273(19) 0.0269(5) Uani d . 1 . .
    H H10 0.5482 0.7040 1.1329 0.040 Uiso calc R 1 . .
    O O11 0.7342(2) 0.89789(17) 0.98443(18) 0.0189(4) Uani d . 1 . .
    O O12 0.8617(2) 1.02598(17) 1.14493(16) 0.0172(4) Uani d . 1 . .
    O O13 0.5861(2) 1.09856(17) 1.07686(16) 0.0156(4) Uani d . 1 . .
    O O14 0.8575(2) 1.10984(17) 0.93127(16) 0.0164(4) Uani d . 1 . .
    O O15 1.0700(3) 1.20272(18) 0.76941(17) 0.0231(4) Uani d . 1 . .
    H H15 1.1007 1.2008 0.6924 0.035 Uiso calc R 1 . .
    O O16 0.8975(2) 1.00171(18) 0.70898(17) 0.0209(4) Uani d . 1 . .
    N N1 0.9916(3) 0.5199(2) 0.8664(2) 0.0238(5) Uani d . 1 . .
    H H1A 0.9391 0.5572 0.8006 0.029 Uiso calc R 1 . .
    H H1B 1.0872 0.4695 0.8339 0.029 Uiso calc R 1 . .
    N N2 0.5450(3) 0.1303(2) 0.5369(2) 0.0291(6) Uani d . 1 . .
    H H2A 0.4471 0.1774 0.5152 0.035 Uiso calc R 1 . .
    H H2B 0.6208 0.1862 0.5705 0.035 Uiso calc R 1 . .
    C C1 0.8561(4) 0.4342(3) 0.9410(3) 0.0215(6) Uani d . 1 . .
    H H1C 0.8186 0.3648 0.8867 0.026 Uiso calc R 1 . .
    H H1D 0.7484 0.4866 0.9708 0.026 Uiso calc R 1 . .
    C C2 0.9407(4) 0.3738(3) 1.0533(3) 0.0243(6) Uani d . 1 . .
    H H2C 0.8505 0.3221 1.1041 0.029 Uiso calc R 1 . .
    H H2D 1.0417 0.3152 1.0232 0.029 Uiso calc R 1 . .
    C C3 0.6406(4) 0.0681(3) 0.4210(3) 0.0251(6) Uani d . 1 . .
    H H3A 0.7508 0.0221 0.4429 0.030 Uiso calc R 1 . .
    H H3B 0.6760 0.1359 0.3582 0.030 Uiso calc R 1 . .
    C C4 0.4840(4) 0.0283(3) 0.6347(3) 0.0279(7) Uani d . 1 . .
    H H4A 0.4195 0.0712 0.7085 0.034 Uiso calc R 1 . .
    H H4B 0.5898 -0.0188 0.6624 0.034 Uiso calc R 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
    P1 O2 . 1.4914(18) y
    P1 O1 . 1.5383(18) y
    P1 O3 . 1.5431(18) y
    P1 O4 2_666 1.5573(18) ?
    P2 O7 . 1.4947(18) y
    P2 O8 . 1.5374(18) y
    P2 O6 . 1.5597(17) y
    P2 O5 2_566 1.5603(17) ?
    P3 O9 . 1.4939(19) y
    P3 O11 . 1.5398(18) y
    P3 O13 2_677 1.5405(17) ?
    P3 O10 . 1.544(2) y
    P4 O16 . 1.4955(18) y
    P4 O14 . 1.5411(18) y
    P4 O12 2_777 1.5475(17) ?
    P4 O15 . 1.5585(19) y
    B1 O3 . 1.460(3) y
    B1 O4 . 1.467(3) y
    B1 O5 . 1.474(3) y
    B1 O6 . 1.477(3) y
    B2 O12 . 1.460(3) y
    B2 O11 . 1.465(3) y
    B2 O13 . 1.468(3) y
    B2 O14 . 1.468(3) y
    O1 H1 . 0.820 ?
    O4 P1 2_666 1.5572(18) ?
    O5 P2 2_566 1.5603(17) ?
    O8 H8 . 0.820 ?
    O10 H10 . 0.820 ?
    O12 P4 2_777 1.5475(17) ?
    O13 P3 2_677 1.5405(17) ?
    O15 H15 . 0.820 ?
    N1 C1 . 1.495(3) ?
    N1 C2 2_767 1.496(3) ?
    N1 H1A . 0.900 ?
    N1 H1B . 0.900 ?
    N2 C3 . 1.486(4) ?
    N2 C4 . 1.497(4) ?
    N2 H2A . 0.900 ?
    N2 H2B . 0.900 ?
    C1 C2 . 1.506(4) ?
    C1 H1C . 0.970 ?
    C1 H1D . 0.970 ?
    C2 N1 2_767 1.497(3) ?
    C2 H2C . 0.970 ?
    C2 H2D . 0.970 ?
    C3 C4 2_656 1.512(4) ?
    C3 H3A . 0.970 ?
    C3 H3B . 0.970 ?
    C4 C3 2_656 1.512(4) ?
    C4 H4A . 0.970 ?
    C4 H4B . 0.970 ?
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
    O2 P1 O1 . . 114.04(11) y
    O2 P1 O3 . . 107.33(10) y
    O1 P1 O3 . . 107.01(10) y
    O2 P1 O4 . 2_666 109.78(10) ?
    O1 P1 O4 . 2_666 110.05(10) ?
    O3 P1 O4 . 2_666 108.42(10) ?
    O7 P2 O8 . . 114.12(11) y
    O7 P2 O6 . . 115.00(10) y
    O8 P2 O6 . . 102.30(10) y
    O7 P2 O5 . 2_566 109.16(10) ?
    O8 P2 O5 . 2_566 107.85(10) ?
    O6 P2 O5 . 2_566 107.95(9) ?
    O9 P3 O11 . . 108.07(11) y
    O9 P3 O13 . 2_677 111.37(10) ?
    O11 P3 O13 . 2_677 108.33(10) ?
    O9 P3 O10 . . 112.84(12) y
    O11 P3 O10 . . 108.50(11) y
    O13 P3 O10 2_677 . 107.62(10) ?
    O16 P4 O14 . . 116.28(10) y
    O16 P4 O12 . 2_777 107.93(10) ?
    O14 P4 O12 . 2_777 109.42(10) ?
    O16 P4 O15 . . 112.34(11) y
    O14 P4 O15 . . 101.35(10) y
    O12 P4 O15 2_777 . 109.28(11) ?
    O3 B1 O4 . . 112.6(2) y
    O3 B1 O5 . . 110.6(2) y
    O4 B1 O5 . . 104.90(19) y
    O3 B1 O6 . . 109.1(2) y
    O4 B1 O6 . . 110.6(2) y
    O5 B1 O6 . . 108.9(2) y
    O12 B2 O11 . . 110.9(2) y
    O12 B2 O13 . . 104.4(2) y
    O11 B2 O13 . . 113.0(2) y
    O12 B2 O14 . . 110.0(2) y
    O11 B2 O14 . . 109.0(2) y
    O13 B2 O14 . . 109.6(2) y
    P1 O1 H1 . . 109.5 ?
    B1 O3 P1 . . 135.78(16) ?
    B1 O4 P1 . 2_666 134.29(16) ?
    B1 O5 P2 . 2_566 128.08(16) ?
    B1 O6 P2 . . 132.53(16) ?
    P2 O8 H8 . . 109.5 ?
    P3 O10 H10 . . 109.5 ?
    B2 O11 P3 . . 132.70(16) ?
    B2 O12 P4 . 2_777 133.11(16) ?
    B2 O13 P3 . 2_677 139.54(17) ?
    B2 O14 P4 . . 131.14(16) ?
    P4 O15 H15 . . 109.5 ?
    C1 N1 C2 . 2_767 112.1(2) ?
    C1 N1 H1A . . 109.2 ?
    C2 N1 H1A 2_767 . 109.2 ?
    C1 N1 H1B . . 109.2 ?
    C2 N1 H1B 2_767 . 109.2 ?
    H1A N1 H1B . . 107.9 ?
    C3 N2 C4 . . 111.2(2) ?
    C3 N2 H2A . . 109.4 ?
    C4 N2 H2A . . 109.4 ?
    C3 N2 H2B . . 109.4 ?
    C4 N2 H2B . . 109.4 ?
    H2A N2 H2B . . 108.0 ?
    N1 C1 C2 . . 109.8(2) ?
    N1 C1 H1C . . 109.7 ?
    C2 C1 H1C . . 109.7 ?
    N1 C1 H1D . . 109.7 ?
    C2 C1 H1D . . 109.7 ?
    H1C C1 H1D . . 108.2 ?
    N1 C2 C1 2_767 . 110.0(2) ?
    N1 C2 H2C 2_767 . 109.7 ?
    C1 C2 H2C . . 109.7 ?
    N1 C2 H2D 2_767 . 109.7 ?
    C1 C2 H2D . . 109.7 ?
    H2C C2 H2D . . 108.2 ?
    N2 C3 C4 . 2_656 109.9(2) ?
    N2 C3 H3A . . 109.7 ?
    C4 C3 H3A 2_656 . 109.7 ?
    N2 C3 H3B . . 109.7 ?
    C4 C3 H3B 2_656 . 109.7 ?
    H3A C3 H3B . . 108.2 ?
    N2 C4 C3 . 2_656 110.1(2) ?
    N2 C4 H4A . . 109.6 ?
    C3 C4 H4A 2_656 . 109.6 ?
    N2 C4 H4B . . 109.6 ?
    C3 C4 H4B 2_656 . 109.6 ?
    H4A C4 H4B . . 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
    O4 B1 O3 P1 . . . . 12.7(3) ?
    O5 B1 O3 P1 . . . . -104.3(2) ?
    O6 B1 O3 P1 . . . . 135.9(2) ?
    O2 P1 O3 B1 . . . . -179.7(2) ?
    O1 P1 O3 B1 . . . . 57.5(3) ?
    O4 P1 O3 B1 2_666 . . . -61.2(3) ?
    O3 B1 O4 P1 . . . 2_666 74.6(3) ?
    O5 B1 O4 P1 . . . 2_666 -165.11(17) ?
    O6 B1 O4 P1 . . . 2_666 -47.8(3) ?
    O3 B1 O5 P2 . . . 2_566 -51.5(3) ?
    O4 B1 O5 P2 . . . 2_566 -173.21(15) ?
    O6 B1 O5 P2 . . . 2_566 68.4(3) ?
    O3 B1 O6 P2 . . . . 4.1(3) ?
    O4 B1 O6 P2 . . . . 128.56(19) ?
    O5 B1 O6 P2 . . . . -116.7(2) ?
    O7 P2 O6 B1 . . . . -43.1(2) ?
    O8 P2 O6 B1 . . . . -167.4(2) ?
    O5 P2 O6 B1 2_566 . . . 79.0(2) ?
    O12 B2 O11 P3 . . . . 113.9(2) ?
    O13 B2 O11 P3 . . . . -2.8(3) ?
    O14 B2 O11 P3 . . . . -124.9(2) ?
    O9 P3 O11 B2 . . . . 166.8(2) ?
    O13 P3 O11 B2 2_677 . . . 46.0(2) ?
    O10 P3 O11 B2 . . . . -70.6(2) ?
    O11 B2 O12 P4 . . . 2_777 32.2(3) ?
    O13 B2 O12 P4 . . . 2_777 154.16(17) ?
    O14 B2 O12 P4 . . . 2_777 -88.4(3) ?
    O12 B2 O13 P3 . . . 2_677 151.9(2) ?
    O11 B2 O13 P3 . . . 2_677 -87.5(3) ?
    O14 B2 O13 P3 . . . 2_677 34.2(3) ?
    O12 B2 O14 P4 . . . . 98.3(2) ?
    O11 B2 O14 P4 . . . . -23.5(3) ?
    O13 B2 O14 P4 . . . . -147.55(17) ?
    O16 P4 O14 B2 . . . . 70.1(2) ?
    O12 P4 O14 B2 2_777 . . . -52.4(2) ?
    O15 P4 O14 B2 . . . . -167.8(2) ?
    C2 N1 C1 C2 2_767 . . . -57.4(3) ?
    N1 C1 C2 N1 . . . 2_767 56.2(3) ?
    C4 N2 C3 C4 . . . 2_656 57.8(3) ?
    C3 N2 C4 C3 . . . 2_656 -57.9(3) ?
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
    O1 H1 O9 . 0.82 1.66 2.474(3) 173
    O8 H8 O16 2_666 0.82 1.71 2.516(3) 165
    O10 H10 O2 2_667 0.82 1.71 2.522(3) 169
    O15 H15 O7 1_665 0.82 1.79 2.605(3) 170
    N1 H1B O2 1_655 0.90 2.07 2.878(3) 149
    N1 H1A O6 2_666 0.90 2.27 3.100(3) 153
    N1 H1A O8 2_666 0.90 2.43 3.145(3) 136
    N2 H2A O7 . 0.90 1.97 2.807(3) 154
    N2 H2B O4 2_666 0.90 2.41 3.080(3) 131
    N2 H2B O5 2_666 0.90 2.42 3.207(3) 146
