#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/30/2223081.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_2223081
loop_
_publ_author_name
'Cai, Ying-Jie'
'Yang, Jun'
'Huang, Peng'
'Lei, Lei'
'Zeng, Qing-Fu'
_publ_section_title
;
 (Cyclohexanecarboxylato)bis(di-2-pyridylamine)zinc(II) nitrate
 monohydrate
;
_journal_coeditor_code           HB5052
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1144
_journal_page_last               m1145
_journal_paper_doi               10.1107/S1600536809033443
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C7 H11 O2) (C10 H9 N3)2] N O3, H2 O'
_chemical_formula_moiety         'C27 H29 N6 O2 Zn +, N O3 -, H2 O'
_chemical_formula_sum            'C27 H31 N7 O6 Zn'
_chemical_formula_weight         614.96
_chemical_name_systematic
;
(Cyclohexanecarboxylato)bis(di-2-pyridylamine)zinc(II) nitrate monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                107.526(3)
_cell_angle_beta                 106.016(3)
_cell_angle_gamma                99.706(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4856(3)
_cell_length_b                   11.6116(13)
_cell_length_c                   13.4876(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1447.3(2)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8944
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  120
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0393
_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)+(0.0559P)²+0.6885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5178
_reflns_number_total             6182
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5052.cif
_cod_data_source_block           I
_cod_database_code               2223081
_cod_database_fobs_code          2223081
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_disorder_assembly
_atom_site_disorder_group
C C1 0.1292(3) 0.8840(3) 0.4961(3) 0.0615(8) Uani d . 1 . .
H H1A 0.0511 0.8886 0.4402 0.074 Uiso calc R 1 . .
H H1B 0.2095 0.9486 0.5075 0.074 Uiso calc R 1 . .
C C2 0.1004(4) 0.9075(3) 0.6045(3) 0.0724(10) Uani d . 1 . .
H H2A 0.1822 0.9114 0.6623 0.087 Uiso calc R 1 . .
H H2B 0.0798 0.9878 0.6267 0.087 Uiso calc R 1 . .
C C3 -0.0192(4) 0.8051(4) 0.5925(3) 0.0811(11) Uani d . 1 . .
H H3A -0.0298 0.8188 0.6640 0.097 Uiso calc R 1 . .
H H3B -0.1035 0.8086 0.5422 0.097 Uiso calc R 1 . .
C C4 0.0032(3) 0.6775(4) 0.5488(3) 0.0757(10) Uani d . 1 . .
H H4A 0.0802 0.6703 0.6039 0.091 Uiso calc R 1 . .
H H4B -0.0783 0.6135 0.5363 0.091 Uiso calc R 1 . .
C C5 0.0320(3) 0.6546(3) 0.4428(3) 0.0630(8) Uani d . 1 . .
H H5A -0.0489 0.6527 0.3853 0.076 Uiso calc R 1 . .
H H5B 0.0505 0.5735 0.4198 0.076 Uiso calc R 1 . .
C C6 0.1545(3) 0.7559(3) 0.4557(2) 0.0450(6) Uani d . 1 . .
H H6 0.1607 0.7412 0.3819 0.054 Uiso calc R 1 . .
C C7 0.2903(2) 0.7493(2) 0.52994(18) 0.0344(5) Uani d . 1 . .
C C8 0.5875(3) 0.8287(3) 0.4789(2) 0.0449(6) Uani d . 1 . .
H H8 0.5734 0.9075 0.5050 0.054 Uiso calc R 1 . .
C C9 0.5912(3) 0.7849(3) 0.3745(2) 0.0601(8) Uani d . 1 . .
H H9 0.5806 0.8332 0.3304 0.072 Uiso calc R 1 . .
C C10 0.6110(3) 0.6673(3) 0.3351(2) 0.0602(8) Uani d . 1 . .
H H10 0.6114 0.6346 0.2632 0.072 Uiso calc R 1 . .
C C11 0.6299(3) 0.5993(3) 0.4021(2) 0.0468(6) Uani d . 1 . .
H H11 0.6429 0.5198 0.3767 0.056 Uiso calc R 1 . .
C C12 0.6293(2) 0.6519(2) 0.51007(17) 0.0320(4) Uani d . 1 . .
C C13 0.7019(2) 0.6277(2) 0.69238(19) 0.0367(5) Uani d . 1 . .
C C14 0.7804(3) 0.5631(3) 0.7447(3) 0.0608(8) Uani d . 1 . .
H H14 0.7979 0.4917 0.7031 0.073 Uiso calc R 1 . .
C C15 0.8314(4) 0.6060(4) 0.8583(3) 0.0803(11) Uani d . 1 . .
H H15 0.8851 0.5649 0.8946 0.096 Uiso calc R 1 . .
C C16 0.8021(4) 0.7106(4) 0.9178(3) 0.0787(11) Uani d . 1 . .
H H16 0.8352 0.7411 0.9949 0.094 Uiso calc R 1 . .
C C17 0.7240(3) 0.7685(3) 0.8619(2) 0.0610(8) Uani d . 1 . .
H H17 0.7060 0.8400 0.9029 0.073 Uiso calc R 1 . .
C C18 0.8081(3) 1.0300(3) 0.7532(2) 0.0543(7) Uani d . 1 . .
H H18 0.8350 0.9632 0.7146 0.065 Uiso calc R 1 . .
C C19 0.8960(3) 1.1469(3) 0.7940(2) 0.0580(7) Uani d . 1 . .
H H19 0.9805 1.1598 0.7835 0.070 Uiso calc R 1 . .
C C20 0.8562(3) 1.2454(3) 0.8512(2) 0.0598(8) Uani d . 1 . .
H H20 0.9138 1.3267 0.8801 0.072 Uiso calc R 1 . .
C C21 0.7314(3) 1.2231(2) 0.8654(2) 0.0532(7) Uani d . 1 . .
H H21 0.7030 1.2891 0.9036 0.064 Uiso calc R 1 . .
C C22 0.6474(2) 1.1005(2) 0.82200(19) 0.0389(5) Uani d . 1 . .
C C23 0.4434(2) 0.9739(2) 0.84199(18) 0.0366(5) Uani d . 1 . .
C C24 0.3436(3) 0.9918(3) 0.8921(2) 0.0487(6) Uani d . 1 . .
H H24 0.3325 1.0716 0.9202 0.058 Uiso calc R 1 . .
C C25 0.2633(3) 0.8919(3) 0.8994(2) 0.0569(7) Uani d . 1 . .
H H25 0.1964 0.9027 0.9317 0.068 Uiso calc R 1 . .
C C26 0.2822(3) 0.7736(3) 0.8580(2) 0.0558(7) Uani d . 1 . .
H H26 0.2298 0.7041 0.8634 0.067 Uiso calc R 1 . .
C C27 0.3796(3) 0.7623(3) 0.8094(2) 0.0488(6) Uani d . 1 . .
H H27 0.3922 0.6830 0.7817 0.059 Uiso calc R 1 . .
H H6A 0.524(2) 0.360(2) 0.983(3) 0.081(13) Uiso d D 1 . .
H H6B 0.386(2) 0.322(3) 0.921(3) 0.087(13) Uiso d D 1 . .
N N1 0.60361(18) 0.76244(17) 0.54675(15) 0.0325(4) Uani d . 1 . .
N N3 0.6709(2) 0.72807(19) 0.74978(16) 0.0398(4) Uani d . 1 . .
N N4 0.6839(2) 1.00475(19) 0.76529(17) 0.0429(5) Uani d . 1 . .
N N6 0.4594(2) 0.85966(18) 0.79898(16) 0.0375(4) Uani d . 1 . .
N N7 0.7893(3) 0.5522(2) 0.1219(2) 0.0611(6) Uani d . 1 . .
O O1 0.30686(18) 0.64659(15) 0.53325(15) 0.0455(4) Uani d . 1 . .
O O2 0.38469(16) 0.85182(15) 0.58651(13) 0.0378(4) Uani d . 1 . .
O O3 0.8755(3) 0.5011(3) 0.1033(3) 0.1179(12) Uani d . 1 . .
O O4 0.8103(3) 0.6659(2) 0.1560(2) 0.0860(8) Uani d . 1 . .
O O5 0.6740(3) 0.4912(3) 0.1109(3) 0.1178(12) Uani d . 1 . .
O O6 0.4564(4) 0.2978(2) 0.9418(3) 0.0855(8) Uani d D 1 . .
N N11 0.6563(2) 0.58533(19) 0.57844(16) 0.0363(4) Uani d . 1 . .
N N12 0.5229(2) 1.0789(2) 0.83921(19) 0.0437(5) Uani d . 1 . .
Zn Zn1 0.54528(3) 0.81698(2) 0.67867(2) 0.03606(10) Uani d . 1 . .
H H11A 0.667(3) 0.528(2) 0.553(2) 0.027(7) Uiso d . 1 . .
H H12 0.505(3) 1.135(3) 0.861(2) 0.037(8) Uiso d . 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'
Zn Zn 0.2839 1.4301 '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
C6 C1 C2 . . 110.8(2) ?
C6 C1 H1A . . 109.5 ?
C2 C1 H1A . . 109.5 ?
C6 C1 H1B . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 108.1 ?
C3 C2 C1 . . 111.4(3) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C4 C3 C2 . . 111.1(2) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 112.1(3) ?
C5 C4 H4A . . 109.2 ?
C3 C4 H4A . . 109.2 ?
C5 C4 H4B . . 109.2 ?
C3 C4 H4B . . 109.2 ?
H4A C4 H4B . . 107.9 ?
C4 C5 C6 . . 111.6(3) ?
C4 C5 H5A . . 109.3 ?
C6 C5 H5A . . 109.3 ?
C4 C5 H5B . . 109.3 ?
C6 C5 H5B . . 109.3 ?
H5A C5 H5B . . 108.0 ?
C1 C6 C5 . . 109.8(2) ?
C1 C6 C7 . . 112.4(2) ?
C5 C6 C7 . . 112.2(2) ?
C1 C6 H6 . . 107.4 ?
C5 C6 H6 . . 107.4 ?
C7 C6 H6 . . 107.4 ?
O1 C7 O2 . . 122.0(2) ?
O1 C7 C6 . . 120.5(2) ?
O2 C7 C6 . . 117.4(2) ?
N1 C8 C9 . . 122.9(3) ?
N1 C8 H8 . . 118.5 ?
C9 C8 H8 . . 118.5 ?
C8 C9 C10 . . 118.7(3) ?
C8 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.6 ?
C11 C10 C9 . . 119.7(2) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C10 C11 C12 . . 118.5(3) ?
C10 C11 H11 . . 120.7 ?
C12 C11 H11 . . 120.7 ?
N1 C12 N11 . . 120.21(19) ?
N1 C12 C11 . . 122.0(2) ?
N11 C12 C11 . . 117.8(2) ?
N3 C13 N11 . . 120.1(2) ?
N3 C13 C14 . . 121.9(2) ?
N11 C13 C14 . . 118.0(2) ?
C15 C14 C13 . . 119.2(3) ?
C15 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C14 C15 C16 . . 119.1(3) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
C17 C16 C15 . . 118.8(3) ?
C17 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
N3 C17 C16 . . 123.7(3) ?
N3 C17 H17 . . 118.2 ?
C16 C17 H17 . . 118.2 ?
N4 C18 C19 . . 124.1(3) ?
N4 C18 H18 . . 118.0 ?
C19 C18 H18 . . 118.0 ?
C18 C19 C20 . . 117.9(3) ?
C18 C19 H19 . . 121.1 ?
C20 C19 H19 . . 121.1 ?
C21 C20 C19 . . 119.6(3) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 119.2(3) ?
C20 C21 H21 . . 120.4 ?
C22 C21 H21 . . 120.4 ?
N4 C22 N12 . . 119.7(2) ?
N4 C22 C21 . . 121.8(2) ?
N12 C22 C21 . . 118.6(2) ?
N6 C23 N12 . . 121.9(2) ?
N6 C23 C24 . . 121.3(2) ?
N12 C23 C24 . . 116.8(2) ?
C25 C24 C23 . . 119.6(2) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C26 . . 119.4(2) ?
C24 C25 H25 . . 120.3 ?
C26 C25 H25 . . 120.3 ?
C27 C26 C25 . . 118.0(3) ?
C27 C26 H26 . . 121.0 ?
C25 C26 H26 . . 121.0 ?
N6 C27 C26 . . 123.9(3) ?
N6 C27 H27 . . 118.0 ?
C26 C27 H27 . . 118.0 ?
C12 N1 C8 . . 117.9(2) ?
C12 N1 Zn1 . . 123.08(14) ?
C8 N1 Zn1 . . 117.45(16) ?
C13 N3 C17 . . 117.2(2) ?
C13 N3 Zn1 . . 123.65(15) ?
C17 N3 Zn1 . . 119.08(17) ?
C22 N4 C18 . . 117.5(2) ?
C22 N4 Zn1 . . 122.70(16) ?
C18 N4 Zn1 . . 119.52(17) ?
C23 N6 C27 . . 117.6(2) ?
C23 N6 Zn1 . . 122.08(15) ?
C27 N6 Zn1 . . 117.11(16) ?
O3 N7 O4 . . 122.9(3) ?
O3 N7 O5 . . 121.4(3) ?
O4 N7 O5 . . 115.7(3) ?
C7 O2 Zn1 . . 108.91(14) ?
H6A O6 H6B . . 109.5(17) ?
C12 N11 C13 . . 129.1(2) ?
C12 N11 H11A . . 113(2) ?
C13 N11 H11A . . 115(2) ?
C23 N12 C22 . . 131.3(2) ?
C23 N12 H12 . . 114(2) ?
C22 N12 H12 . . 113(2) ?
O2 Zn1 N1 . . 89.03(7) ?
O2 Zn1 N3 . . 162.61(8) ?
N1 Zn1 N3 . . 88.38(7) ?
O2 Zn1 N6 . . 85.24(7) ?
N1 Zn1 N6 . . 172.28(8) ?
N3 Zn1 N6 . . 95.55(8) ?
O2 Zn1 N4 . . 100.52(8) ?
N1 Zn1 N4 . . 99.74(8) ?
N3 Zn1 N4 . . 96.86(9) ?
N6 Zn1 N4 . . 86.42(8) ?
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 . 1.518(4) ?
C1 C2 . 1.529(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.511(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.506(5) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.497(5) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.519(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.527(3) ?
C6 H6 . 0.9800 ?
C7 O1 . 1.246(3) ?
C7 O2 . 1.272(3) ?
C8 N1 . 1.356(3) ?
C8 C9 . 1.360(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.382(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.365(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.402(3) ?
C11 H11 . 0.9300 ?
C12 N1 . 1.332(3) ?
C12 N11 . 1.373(3) ?
C13 N3 . 1.337(3) ?
C13 N11 . 1.376(3) ?
C13 C14 . 1.395(3) ?
C14 C15 . 1.370(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.374(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.356(4) ?
C16 H16 . 0.9300 ?
C17 N3 . 1.356(3) ?
C17 H17 . 0.9300 ?
C18 N4 . 1.351(3) ?
C18 C19 . 1.357(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.372(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.367(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.392(4) ?
C21 H21 . 0.9300 ?
C22 N4 . 1.326(3) ?
C22 N12 . 1.383(3) ?
C23 N6 . 1.337(3) ?
C23 N12 . 1.373(3) ?
C23 C24 . 1.406(3) ?
C24 C25 . 1.360(4) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.389(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.361(4) ?
C26 H26 . 0.9300 ?
C27 N6 . 1.357(3) ?
C27 H27 . 0.9300 ?
N7 O3 . 1.204(4) ?
N7 O4 . 1.218(3) ?
N7 O5 . 1.239(4) ?
Zn1 N1 . 1.9984(18) y
Zn1 N3 . 2.0192(19) y
Zn1 N4 . 2.166(2) y
Zn1 N6 . 2.0405(19) y
Zn1 O2 . 1.9803(16) y
O6 H6A . 0.838(10) ?
O6 H6B . 0.836(10) ?
N11 H11A . 0.70(2) ?
N12 H12 . 0.71(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
N12 H12 O6 1_565 0.71(3) 2.10(3) 2.806(3) 174(3)
N11 H11A O1 2_666 0.70(2) 2.11(3) 2.810(3) 177(3)
O6 H6B N7 2_666 0.836(10) 2.586(14) 3.406(4) 167(3)
O6 H6B O5 2_666 0.836(10) 2.48(3) 3.164(4) 139(3)
O6 H6B O4 2_666 0.836(10) 2.088(12) 2.904(4) 165(3)
O6 H6A O5 1_556 0.838(10) 1.971(15) 2.787(4) 164(4)
