#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/03/2230302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230302
loop_
_publ_author_name
'Zhou, Jin'
'Lu, Gan-Xiao'
'Zhang, Yan-Guang'
'Wei, Dan-Yi'
_publ_section_title
;
 Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III)
 dihydrate
;
_journal_coeditor_code           FF2007
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m699
_journal_paper_doi               10.1107/S1600536811014589
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd (N O3)3 (C18 H12 N6) (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C18 H14 N9 Nd O10, 2(H2 O)'
_chemical_formula_sum            'C18 H18 N9 Nd O12'
_chemical_formula_weight         696.65
_chemical_name_systematic
;
Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                115.376(5)
_cell_angle_beta                 102.611(4)
_cell_angle_gamma                94.659(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5799(5)
_cell_length_b                   11.9688(7)
_cell_length_c                   12.5711(6)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      3.07
_cell_volume                     1245.69(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.978
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0117P)²+3.9883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                5090
_reflns_number_total             5928
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ff2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1245.68(11)
_cod_database_code               2230302
_cod_database_fobs_code          2230302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd 0.76592(3) 0.84166(2) 0.73838(2) 0.02711(7) Uani d . 1 1 . .
N N1 0.9322(4) 0.7339(4) 0.5944(3) 0.0361(9) Uani d . 1 1 . .
N N2 0.6692(4) 0.7758(3) 0.5065(3) 0.0279(8) Uani d . 1 1 . .
N N3 0.5257(4) 0.9142(3) 0.6656(3) 0.0299(8) Uani d . 1 1 . .
N N4 0.4875(4) 0.7688(4) 0.3410(3) 0.0337(8) Uani d . 1 1 . .
N N5 0.6974(4) 0.6837(4) 0.3067(3) 0.0344(9) Uani d . 1 1 . .
C C15 0.6178(6) 0.6582(5) 0.0673(4) 0.0430(12) Uani d . 1 1 . .
H H15A 0.7139 0.6562 0.1003 0.052 Uiso calc R 1 1 . .
N N7 0.9674(4) 1.0566(4) 0.7547(4) 0.0408(10) Uani d . 1 1 . .
N N8 0.7168(4) 0.9971(5) 0.9803(4) 0.0427(10) Uani d . 1 1 . .
N N9 0.5837(5) 0.5887(4) 0.6550(3) 0.0419(10) Uani d . 1 1 . .
O O1 0.8338(4) 1.0220(4) 0.6964(3) 0.0500(9) Uani d . 1 1 . .
O O2 1.0163(4) 0.9934(4) 0.8075(3) 0.0474(9) Uani d . 1 1 . .
O O3 1.0430(5) 1.1464(4) 0.7595(5) 0.0786(15) Uani d . 1 1 . .
O O4 0.6517(4) 0.8858(4) 0.9142(3) 0.0517(9) Uani d . 1 1 . .
O O5 0.8056(4) 1.0388(3) 0.9365(3) 0.0440(8) Uani d . 1 1 . .
O O6 0.6986(5) 1.0642(4) 1.0778(3) 0.0656(12) Uani d . 1 1 . .
O O7 0.5274(4) 0.6821(3) 0.6647(3) 0.0491(9) Uani d . 1 1 . .
O O8 0.7219(4) 0.6100(3) 0.6787(4) 0.0572(10) Uani d . 1 1 . .
O O9 0.5138(5) 0.4864(4) 0.6241(4) 0.0674(12) Uani d . 1 1 . .
O O10 0.9433(4) 0.7963(3) 0.8783(3) 0.0468(9) Uani d . 1 1 . .
H H10B 1.0087 0.8606 0.9257 0.070 Uiso d . 1 1 . .
H H10A 0.9328 0.7462 0.9079 0.070 Uiso d . 1 1 . .
O O11 0.9437(6) 0.6039(4) 0.9285(5) 0.0938(18) Uani d . 1 1 . .
H H11B 0.9245 0.5247 0.8942 0.141 Uiso d . 1 1 . .
H H11A 0.9968 0.6244 0.9993 0.141 Uiso d . 1 1 . .
O O12 0.1290(4) 0.6569(4) 0.1647(4) 0.0613(11) Uani d . 1 1 . .
H H12A 0.2151 0.6633 0.1599 0.092 Uiso d . 1 1 . .
H H12B 0.0989 0.7163 0.2138 0.092 Uiso d . 1 1 . .
C C1 1.0632(5) 0.7158(5) 0.6386(5) 0.0428(12) Uani d . 1 1 . .
H H1 1.0989 0.7463 0.7230 0.051 Uiso calc R 1 1 . .
C C2 1.1485(6) 0.6540(5) 0.5655(5) 0.0500(14) Uani d . 1 1 . .
H H2 1.2382 0.6413 0.5999 0.060 Uiso calc R 1 1 . .
C C3 1.0993(6) 0.6118(5) 0.4419(5) 0.0497(13) Uani d . 1 1 . .
H H3 1.1555 0.5708 0.3910 0.060 Uiso calc R 1 1 . .
C C4 0.9655(6) 0.6307(5) 0.3939(5) 0.0447(12) Uani d . 1 1 . .
H H4 0.9298 0.6029 0.3099 0.054 Uiso calc R 1 1 . .
C C5 0.8850(5) 0.6915(4) 0.4722(4) 0.0306(9) Uani d . 1 1 . .
C C6 0.7427(5) 0.7185(4) 0.4261(4) 0.0294(9) Uani d . 1 1 . .
C C7 0.5426(5) 0.8000(4) 0.4596(4) 0.0290(9) Uani d . 1 1 . .
C C8 0.5690(5) 0.7109(4) 0.2688(4) 0.0309(9) Uani d . 1 1 . .
C C9 0.4623(5) 0.8728(4) 0.5452(4) 0.0292(9) Uani d . 1 1 . .
C C10 0.4532(5) 0.9796(5) 0.7425(4) 0.0370(11) Uani d . 1 1 . .
H H10 0.4958 1.0104 0.8262 0.044 Uiso calc R 1 1 . .
C C11 0.3170(5) 1.0044(5) 0.7047(5) 0.0423(12) Uani d . 1 1 . .
H H11 0.2691 1.0489 0.7618 0.051 Uiso calc R 1 1 . .
C C12 0.2550(5) 0.9625(5) 0.5825(5) 0.0422(12) Uani d . 1 1 . .
H H12 0.1645 0.9788 0.5548 0.051 Uiso calc R 1 1 . .
C C13 0.3288(5) 0.8952(5) 0.5006(4) 0.0390(11) Uani d . 1 1 . .
H H13 0.2890 0.8656 0.4168 0.047 Uiso calc R 1 1 . .
C C14 0.5196(5) 0.6815(4) 0.1374(4) 0.0366(11) Uani d . 1 1 . .
N N6 0.3811(5) 0.6860(4) 0.0949(4) 0.0445(10) Uani d . 1 1 . .
C C18 0.3380(6) 0.6651(6) -0.0216(5) 0.0534(15) Uani d . 1 1 . .
H H18 0.2412 0.6660 -0.0537 0.064 Uiso calc R 1 1 . .
C C17 0.4276(7) 0.6426(6) -0.0965(5) 0.0608(17) Uani d . 1 1 . .
H H17 0.3928 0.6303 -0.1766 0.073 Uiso calc R 1 1 . .
C C16 0.5698(7) 0.6383(6) -0.0512(5) 0.0530(14) Uani d . 1 1 . .
H H16 0.6328 0.6221 -0.1005 0.064 Uiso calc R 1 1 . .
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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O10 Nd O1 . . 120.22(12) ?
O10 Nd O5 . . 79.00(12) ?
O1 Nd O5 . . 73.81(12) ?
O10 Nd O8 . . 69.07(12) ?
O1 Nd O8 . . 151.33(13) ?
O5 Nd O8 . . 134.08(13) ?
O10 Nd O4 . . 77.59(13) ?
O1 Nd O4 . . 117.41(13) ?
O5 Nd O4 . . 49.78(11) ?
O8 Nd O4 . . 90.63(13) ?
O10 Nd O7 . . 107.37(12) ?
O1 Nd O7 . . 132.39(12) ?
O5 Nd O7 . . 116.65(12) ?
O8 Nd O7 . . 49.34(12) ?
O4 Nd O7 . . 69.68(12) ?
O10 Nd N2 . . 140.25(12) ?
O1 Nd N2 . . 69.56(11) ?
O5 Nd N2 . . 136.67(11) ?
O8 Nd N2 . . 86.55(13) ?
O4 Nd N2 . . 135.54(12) ?
O7 Nd N2 . . 75.24(12) ?
O10 Nd O2 . . 71.11(12) ?
O1 Nd O2 . . 49.32(11) ?
O5 Nd O2 . . 66.19(11) ?
O8 Nd O2 . . 127.57(12) ?
O4 Nd O2 . . 112.49(12) ?
O7 Nd O2 . . 176.68(12) ?
N2 Nd O2 . . 103.96(11) ?
O10 Nd N3 . . 155.50(12) ?
O1 Nd N3 . . 71.23(11) ?
O5 Nd N3 . . 84.52(11) ?
O8 Nd N3 . . 112.20(12) ?
O4 Nd N3 . . 77.94(12) ?
O7 Nd N3 . . 64.41(12) ?
N2 Nd N3 . . 62.49(11) ?
O2 Nd N3 . . 118.21(11) ?
O10 Nd N1 . . 80.40(12) ?
O1 Nd N1 . . 82.91(13) ?
O5 Nd N1 . . 134.92(12) ?
O8 Nd N1 . . 71.64(13) ?
O4 Nd N1 . . 155.61(12) ?
O7 Nd N1 . . 107.65(12) ?
N2 Nd N1 . . 61.87(11) ?
O2 Nd N1 . . 69.30(12) ?
N3 Nd N1 . . 123.80(11) ?
O10 Nd N8 . . 77.08(12) ?
O1 Nd N8 . . 96.09(13) ?
O5 Nd N8 . . 25.30(11) ?
O8 Nd N8 . . 112.58(14) ?
O4 Nd N8 . . 24.49(12) ?
O7 Nd N8 . . 92.81(12) ?
N2 Nd N8 . . 142.56(11) ?
O2 Nd N8 . . 89.72(12) ?
N3 Nd N8 . . 80.26(11) ?
N1 Nd N8 . . 153.26(11) ?
O10 Nd N9 . . 87.86(12) ?
O1 Nd N9 . . 149.12(11) ?
O5 Nd N9 . . 128.36(11) ?
O8 Nd N9 . . 24.82(11) ?
O4 Nd N9 . . 78.69(12) ?
O7 Nd N9 . . 24.53(11) ?
N2 Nd N9 . . 80.62(11) ?
O2 Nd N9 . . 152.39(12) ?
N3 Nd N9 . . 88.31(12) ?
N1 Nd N9 . . 90.18(12) ?
N8 Nd N9 . . 103.12(12) ?
C1 N1 C5 . . 117.0(4) ?
C1 N1 Nd . . 121.9(3) ?
C5 N1 Nd . . 121.0(3) ?
C6 N2 C7 . . 115.4(4) ?
C6 N2 Nd . . 122.8(3) ?
C7 N2 Nd . . 121.8(3) ?
C10 N3 C9 . . 116.8(4) ?
C10 N3 Nd . . 122.5(3) ?
C9 N3 Nd . . 120.2(3) ?
C8 N4 C7 . . 115.2(4) ?
C6 N5 C8 . . 115.3(4) ?
C16 C15 C14 . . 118.4(5) ?
C16 C15 H15A . . 120.8 ?
C14 C15 H15A . . 120.8 ?
O3 N7 O2 . . 122.7(5) ?
O3 N7 O1 . . 121.3(5) ?
O2 N7 O1 . . 116.0(4) ?
O3 N7 Nd . . 176.6(4) ?
O2 N7 Nd . . 60.6(2) ?
O1 N7 Nd . . 55.4(2) ?
O6 N8 O4 . . 124.0(5) ?
O6 N8 O5 . . 120.9(5) ?
O4 N8 O5 . . 115.1(4) ?
O6 N8 Nd . . 177.5(4) ?
O4 N8 Nd . . 58.3(2) ?
O5 N8 Nd . . 56.8(2) ?
O9 N9 O7 . . 123.3(5) ?
O9 N9 O8 . . 122.2(5) ?
O7 N9 O8 . . 114.4(4) ?
O9 N9 Nd . . 177.9(4) ?
O7 N9 Nd . . 58.3(2) ?
O8 N9 Nd . . 56.1(2) ?
N7 O1 Nd . . 100.0(3) ?
N7 O2 Nd . . 94.6(3) ?
N8 O4 Nd . . 97.2(3) ?
N8 O5 Nd . . 97.9(3) ?
N9 O7 Nd . . 97.1(3) ?
N9 O8 Nd . . 99.0(3) ?
Nd O10 H10B . . 110.4 ?
Nd O10 H10A . . 130.4 ?
H10B O10 H10A . . 112.7 ?
H11B O11 H11A . . 104.5 ?
H12A O12 H12B . . 123.0 ?
N1 C1 C2 . . 123.3(5) ?
N1 C1 H1 . . 118.4 ?
C2 C1 H1 . . 118.4 ?
C3 C2 C1 . . 119.0(5) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C2 C3 C4 . . 119.0(5) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C3 C4 C5 . . 118.9(5) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 122.8(4) ?
N1 C5 C6 . . 115.9(4) ?
C4 C5 C6 . . 121.2(4) ?
N5 C6 N2 . . 124.7(4) ?
N5 C6 C5 . . 117.1(4) ?
N2 C6 C5 . . 118.2(4) ?
N4 C7 N2 . . 124.5(4) ?
N4 C7 C9 . . 117.4(4) ?
N2 C7 C9 . . 118.0(4) ?
N4 C8 N5 . . 124.9(4) ?
N4 C8 C14 . . 118.1(4) ?
N5 C8 C14 . . 116.9(4) ?
N3 C9 C13 . . 123.1(4) ?
N3 C9 C7 . . 116.9(4) ?
C13 C9 C7 . . 120.0(4) ?
N3 C10 C11 . . 123.6(4) ?
N3 C10 H10 . . 118.2 ?
C11 C10 H10 . . 118.2 ?
C12 C11 C10 . . 118.8(4) ?
C12 C11 H11 . . 120.6 ?
C10 C11 H11 . . 120.6 ?
C11 C12 C13 . . 118.8(4) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C9 C13 C12 . . 118.9(4) ?
C9 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
N6 C14 C15 . . 123.3(4) ?
N6 C14 C8 . . 116.3(4) ?
C15 C14 C8 . . 120.3(4) ?
C14 N6 C18 . . 116.6(4) ?
N6 C18 C17 . . 124.0(5) ?
N6 C18 H18 . . 118.0 ?
C17 C18 H18 . . 118.0 ?
C18 C17 C16 . . 118.6(5) ?
C18 C17 H17 . . 120.7 ?
C16 C17 H17 . . 120.7 ?
C15 C16 C17 . . 119.2(5) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
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
Nd O10 . 2.437(3) yes
Nd O1 . 2.502(4) yes
Nd O5 . 2.514(3) yes
Nd O8 . 2.514(4) yes
Nd O4 . 2.551(4) yes
Nd O7 . 2.564(3) yes
Nd N2 . 2.590(3) yes
Nd O2 . 2.615(4) yes
Nd N3 . 2.641(4) yes
Nd N1 . 2.659(4) yes
Nd N8 . 2.975(4) ?
Nd N9 . 2.989(4) ?
N1 C1 . 1.332(6) ?
N1 C5 . 1.346(6) ?
N2 C6 . 1.335(5) ?
N2 C7 . 1.338(5) ?
N3 C10 . 1.328(6) ?
N3 C9 . 1.346(5) ?
N4 C8 . 1.331(6) ?
N4 C7 . 1.337(5) ?
N5 C6 . 1.328(5) ?
N5 C8 . 1.338(6) ?
C15 C16 . 1.366(7) ?
C15 C14 . 1.390(7) ?
C15 H15A . 0.9300 ?
N7 O3 . 1.218(5) ?
N7 O2 . 1.259(5) ?
N7 O1 . 1.261(5) ?
N8 O6 . 1.204(5) ?
N8 O4 . 1.243(6) ?
N8 O5 . 1.283(5) ?
N9 O9 . 1.202(5) ?
N9 O7 . 1.251(5) ?
N9 O8 . 1.271(5) ?
O10 H10B . 0.8399 ?
O10 H10A . 0.8400 ?
O11 H11B . 0.8400 ?
O11 H11A . 0.8400 ?
O12 H12A . 0.8405 ?
O12 H12B . 0.8396 ?
C1 C2 . 1.380(7) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.363(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.373(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.379(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.478(6) ?
C7 C9 . 1.475(6) ?
C8 C14 . 1.486(6) ?
C9 C13 . 1.376(6) ?
C10 C11 . 1.389(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.363(7) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.382(7) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 N6 . 1.332(6) ?
N6 C18 . 1.336(6) ?
C18 C17 . 1.367(8) ?
C18 H18 . 0.9300 ?
C17 C16 . 1.372(8) ?
C17 H17 . 0.9300 ?
C16 H16 . 0.9300 ?
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 H10B O5 2_777 0.84 2.03 2.819(5) 156 yes
O10 H10A O11 ? 0.84 1.84 2.636(7) 158 yes
O11 H11B O12 2_666 0.84 1.95 2.785(8) 172 yes
O11 H11A O12 1_656 0.84 2.04 2.876(7) 175 yes
O12 H12A N6 ? 0.84 1.99 2.788(6) 159 yes
O12 H12B O3 2_676 0.84 2.18 2.925(7) 148 yes
