#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/41/2224109.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_2224109
loop_
_publ_author_name
'Wang, Guan-Hua'
'Li, Zhi-Gang'
'Jia, Heng-Qing'
'Hu, Ning-Hai'
'Xu, Jing-Wei'
_publ_section_title
;catena-Poly[diammonium
 [diaquabis(pyridine-2,4-dicarboxylato-κ²N,O²)cuprate(II)]
 [[diaquacopper(II)]-μ-pyridine-2,4-dicarboxylato-κ³N,O²:O^2'^-[tetraaquacadmium(II)]-μ-pyridine-2,4-dicarboxylato-κ³O²:N,O^2'^]
 hexahydrate]
;
_journal_coeditor_code           BG2303
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1568
_journal_page_last               m1569
_journal_paper_doi               10.1107/S1600536809046911
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
;
(N H4)2 [Cu (C7 H3 N O4)2 (H2 O)2] [Cd Cu (C7 H3 N O4)2 (H2 O)6], 6H2 O
;
_chemical_formula_moiety
'2(H4 N +), C14 H10 Cu N2 O10 2-, C14 H18 Cd Cu N2 O14, 6(H2 O)'
_chemical_formula_sum            'C28 H48 Cd Cu2 N6 O30'
_chemical_formula_weight         1188.20
_chemical_name_systematic
;
catena-Poly[diammonium
[diaquabis(pyridine-2,4-dicarboxylato-κ²N,O²)cuprate(II)]
[[diaquacopper(II)]-μ-pyridine-2,4-dicarboxylato-
κ³N,O²:O^2'^-[tetraaquacadmium(II)]-
μ-pyridine-2,4-dicarboxylato-κ³O²:N,O^2'^]
hexahydrate]
;
_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                102.869(2)
_cell_angle_beta                 103.536(2)
_cell_angle_gamma                94.834(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4520(19)
_cell_length_b                   10.5252(19)
_cell_length_c                   10.6733(19)
_cell_measurement_reflns_used    4140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.47
_cell_volume                     1101.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and 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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6205
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0412P)²+0.7186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                3869
_reflns_number_total             4212
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2303.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224109
_cod_database_fobs_code          2224109
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
Cd Cd1 0.0000 0.0000 0.5000 0.02604(8) Uani d S 1 . .
Cu Cu1 0.5000 0.0000 0.5000 0.02460(10) Uani d S 1 . .
Cu Cu2 0.5000 0.5000 1.0000 0.03268(11) Uani d S 1 . .
N N1 0.44406(17) 0.04440(17) 0.32615(17) 0.0221(4) Uani d . 1 . .
N N2 0.60608(19) 0.56353(19) 0.88835(18) 0.0282(4) Uani d . 1 . .
O O1 0.30942(15) -0.02363(16) 0.48585(15) 0.0281(3) Uani d . 1 . .
O O2 0.11497(15) -0.03483(18) 0.34073(16) 0.0342(4) Uani d . 1 . .
O O3 0.1713(2) -0.0467(2) -0.13119(19) 0.0591(6) Uani d . 1 . .
O O4 0.30140(19) 0.1332(2) -0.12763(17) 0.0439(5) Uani d . 1 . .
O O5 0.35050(16) 0.49779(19) 0.84955(17) 0.0369(4) Uani d . 1 . .
O O6 0.30210(18) 0.5639(2) 0.6633(2) 0.0490(5) Uani d . 1 . .
O O7 0.71230(17) 0.72200(19) 0.51106(18) 0.0391(4) Uani d . 1 . .
O O8 0.89977(16) 0.65182(18) 0.59992(18) 0.0366(4) Uani d . 1 . .
C C1 0.2382(2) -0.0169(2) 0.3746(2) 0.0239(4) Uani d . 1 . .
C C2 0.3115(2) 0.0180(2) 0.2780(2) 0.0227(4) Uani d . 1 . .
C C3 0.2475(2) 0.0220(2) 0.1505(2) 0.0269(5) Uani d . 1 . .
H H3 0.1557 0.0001 0.1186 0.032 Uiso calc R 1 . .
C C4 0.3247(2) 0.0598(2) 0.0707(2) 0.0267(5) Uani d . 1 . .
C C5 0.2599(2) 0.0495(3) -0.0752(2) 0.0327(5) Uani d . 1 . .
C C6 0.4603(2) 0.0970(2) 0.1247(2) 0.0262(5) Uani d . 1 . .
H H6 0.5124 0.1301 0.0763 0.031 Uiso calc R 1 . .
C C7 0.5176(2) 0.0845(2) 0.2518(2) 0.0255(4) Uani d . 1 . .
H H7 0.6094 0.1046 0.2858 0.031 Uiso calc R 1 . .
C C8 0.7820(2) 0.6710(2) 0.5938(2) 0.0280(5) Uani d . 1 . .
C C9 0.7192(2) 0.6332(2) 0.6975(2) 0.0270(5) Uani d . 1 . .
C C10 0.7977(2) 0.6251(3) 0.8193(2) 0.0337(5) Uani d . 1 . .
H H10 0.8898 0.6421 0.8379 0.040 Uiso calc R 1 . .
C C11 0.7380(2) 0.5914(3) 0.9128(2) 0.0340(5) Uani d . 1 . .
H H11 0.7913 0.5882 0.9948 0.041 Uiso calc R 1 . .
C C12 0.5292(2) 0.5726(2) 0.7720(2) 0.0261(5) Uani d . 1 . .
C C13 0.5820(2) 0.6079(2) 0.6751(2) 0.0258(4) Uani d . 1 . .
H H13 0.5262 0.6147 0.5958 0.031 Uiso calc R 1 . .
C C14 0.3820(2) 0.5433(2) 0.7580(2) 0.0305(5) Uani d . 1 . .
O O1W 0.14804(16) 0.17674(17) 0.64065(16) 0.0324(4) Uani d D 1 . .
H H1A 0.202(2) 0.205(3) 0.590(2) 0.039 Uiso d D 1 . .
H H1B 0.201(2) 0.159(3) 0.7184(16) 0.039 Uiso d D 1 . .
O O2W 0.08911(16) -0.15033(17) 0.60774(17) 0.0323(4) Uani d D 1 . .
H H2A 0.121(2) -0.102(2) 0.6985(13) 0.039 Uiso d D 1 . .
H H2B 0.023(2) -0.2214(18) 0.603(2) 0.039 Uiso d D 1 . .
O O3W 0.46396(19) -0.24026(19) 0.37308(18) 0.0397(4) Uani d D 1 . .
H H3A 0.3913(16) -0.275(3) 0.399(3) 0.048 Uiso d D 1 . .
H H3B 0.5449(13) -0.261(3) 0.419(3) 0.048 Uiso d D 1 . .
O O4W 0.4544(2) 0.7280(2) 1.10086(19) 0.0445(4) Uani d D 1 . .
H H4A 0.447(3) 0.731(3) 1.1887(15) 0.053 Uiso d D 1 . .
H H4B 0.5379(17) 0.775(3) 1.106(3) 0.053 Uiso d D 1 . .
O O5W 0.1659(2) -0.2927(2) -0.0551(2) 0.0585(6) Uani d D 1 . .
H H5A 0.2575(14) -0.294(3) -0.016(3) 0.070 Uiso d D 1 . .
H H5B 0.158(3) -0.213(2) -0.084(3) 0.070 Uiso d D 1 . .
O O6W 0.2430(2) 0.6784(2) 0.4538(2) 0.0459(5) Uani d D 1 . .
H H6A 0.260(3) 0.632(2) 0.522(2) 0.055 Uiso d D 1 . .
H H6B 0.210(3) 0.7573(18) 0.488(3) 0.055 Uiso d D 1 . .
O O7W 0.0227(3) -0.2976(3) 0.1422(3) 0.0668(7) Uani d D 1 . .
H H7A 0.033(3) -0.2138(19) 0.202(3) 0.080 Uiso d D 1 . .
H H7B 0.083(3) -0.297(3) 0.088(3) 0.080 Uiso d D 1 . .
N N3 1.0503(2) 0.4588(2) 0.6944(3) 0.0482(6) Uani d D 1 . .
H H31 1.020(2) 0.406(2) 0.749(2) 0.058 Uiso d D 1 . .
H H32 0.9847(18) 0.5165(19) 0.666(2) 0.058 Uiso d D 1 . .
H H33 1.1357(14) 0.5156(19) 0.745(2) 0.058 Uiso d D 1 . .
H H34 1.065(2) 0.4011(19) 0.6132(15) 0.058 Uiso d 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 O2 . 2_556 180.00(6) ?
O2 Cd1 O2W . 2_556 84.25(6) ?
O2 Cd1 O2W 2_556 2_556 95.75(6) ?
O2 Cd1 O2W . . 95.75(6) ?
O2 Cd1 O2W 2_556 . 84.25(6) ?
O2W Cd1 O2W 2_556 . 180.0 ?
O2 Cd1 O1W . . 95.40(6) ?
O2 Cd1 O1W 2_556 . 84.60(6) ?
O2W Cd1 O1W 2_556 . 85.58(6) ?
O2W Cd1 O1W . . 94.42(6) ?
O2 Cd1 O1W . 2_556 84.60(6) ?
O2 Cd1 O1W 2_556 2_556 95.40(6) ?
O2W Cd1 O1W 2_556 2_556 94.43(6) ?
O2W Cd1 O1W . 2_556 85.57(6) ?
O1W Cd1 O1W . 2_556 179.9990(10) ?
O1 Cu1 O1 2_656 . 180.0 ?
O1 Cu1 N1 2_656 . 96.26(7) ?
O1 Cu1 N1 . . 83.74(7) ?
O1 Cu1 N1 2_656 2_656 83.74(7) ?
O1 Cu1 N1 . 2_656 96.26(7) ?
N1 Cu1 N1 . 2_656 180.0 ?
O1 Cu1 O3W 2_656 2_656 85.99(6) ?
O1 Cu1 O3W . 2_656 94.01(6) ?
N1 Cu1 O3W . 2_656 92.15(7) ?
N1 Cu1 O3W 2_656 2_656 87.85(7) ?
O1 Cu1 O3W 2_656 . 94.01(6) ?
O1 Cu1 O3W . . 85.99(6) ?
N1 Cu1 O3W . . 87.85(7) ?
N1 Cu1 O3W 2_656 . 92.15(7) ?
O3W Cu1 O3W 2_656 . 180.00(4) ?
O5 Cu2 O5 . 2_667 180.0 ?
O5 Cu2 N2 . . 83.06(7) ?
O5 Cu2 N2 2_667 . 96.94(7) ?
O5 Cu2 N2 . 2_667 96.95(7) ?
O5 Cu2 N2 2_667 2_667 83.05(7) ?
N2 Cu2 N2 . 2_667 179.9980(10) ?
O5 Cu2 O4W . 2_667 94.09(7) ?
O5 Cu2 O4W 2_667 2_667 85.91(7) ?
N2 Cu2 O4W . 2_667 86.13(7) ?
N2 Cu2 O4W 2_667 2_667 93.87(7) ?
O5 Cu2 O4W . . 85.91(7) ?
O5 Cu2 O4W 2_667 . 94.09(7) ?
N2 Cu2 O4W . . 93.87(7) ?
N2 Cu2 O4W 2_667 . 86.13(7) ?
O4W Cu2 O4W 2_667 . 180.0 ?
C7 N1 C2 . . 119.16(18) ?
C7 N1 Cu1 . . 129.85(15) ?
C2 N1 Cu1 . . 110.76(13) ?
C11 N2 C12 . . 119.09(19) ?
C11 N2 Cu2 . . 128.85(15) ?
C12 N2 Cu2 . . 112.00(15) ?
C1 O1 Cu1 . . 113.79(13) ?
C1 O2 Cd1 . . 119.57(14) ?
C14 O5 Cu2 . . 114.67(15) ?
O2 C1 O1 . . 125.21(19) ?
O2 C1 C2 . . 118.48(18) ?
O1 C1 C2 . . 116.30(18) ?
N1 C2 C3 . . 122.80(19) ?
N1 C2 C1 . . 114.40(18) ?
C3 C2 C1 . . 122.80(19) ?
C2 C3 C4 . . 118.1(2) ?
C2 C3 H3 . . 121.0 ?
C4 C3 H3 . . 121.0 ?
C6 C4 C3 . . 118.78(19) ?
C6 C4 C5 . . 121.7(2) ?
C3 C4 C5 . . 119.4(2) ?
O4 C5 O3 . . 126.5(2) ?
O4 C5 C4 . . 118.3(2) ?
O3 C5 C4 . . 115.1(2) ?
C4 C6 C7 . . 119.3(2) ?
C4 C6 H6 . . 120.3 ?
C7 C6 H6 . . 120.3 ?
N1 C7 C6 . . 121.5(2) ?
N1 C7 H7 . . 119.2 ?
C6 C7 H7 . . 119.2 ?
O8 C8 O7 . . 125.5(2) ?
O8 C8 C9 . . 117.5(2) ?
O7 C8 C9 . . 117.0(2) ?
C13 C9 C10 . . 117.8(2) ?
C13 C9 C8 . . 121.3(2) ?
C10 C9 C8 . . 120.8(2) ?
C11 C10 C9 . . 119.8(2) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
N2 C11 C10 . . 121.8(2) ?
N2 C11 H11 . . 119.1 ?
C10 C11 H11 . . 119.1 ?
N2 C12 C13 . . 122.2(2) ?
N2 C12 C14 . . 114.18(19) ?
C13 C12 C14 . . 123.7(2) ?
C12 C13 C9 . . 119.4(2) ?
C12 C13 H13 . . 120.3 ?
C9 C13 H13 . . 120.3 ?
O6 C14 O5 . . 124.6(2) ?
O6 C14 C12 . . 119.9(2) ?
O5 C14 C12 . . 115.49(19) ?
Cd1 O1W H1A . . 106.3(16) ?
Cd1 O1W H1B . . 114.8(16) ?
H1A O1W H1B . . 110.0(10) ?
Cd1 O2W H2A . . 104.0(16) ?
Cd1 O2W H2B . . 112.0(16) ?
H2A O2W H2B . . 108.0(10) ?
H3A O3W H3B . . 112.0(10) ?
H4A O4W H4B . . 109(3) ?
H5A O5W H5B . . 108(3) ?
H6A O6W H6B . . 108.0(10) ?
H7A O7W H7B . . 110(3) ?
H31 N3 H32 . . 112.0(10) ?
H31 N3 H33 . . 110.0(10) ?
H32 N3 H33 . . 108.0(10) ?
H31 N3 H34 . . 111.0(10) ?
H32 N3 H34 . . 108.0(10) ?
H33 N3 H34 . . 108.0(10) ?
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
Cd1 O2 . 2.2850(16) ?
Cd1 O2 2_556 2.2850(16) ?
Cd1 O1W . 2.3004(17) ?
Cd1 O2W 2_556 2.2915(17) ?
Cd1 O2W . 2.2915(17) ?
Cd1 O1W 2_556 2.3004(17) ?
Cu1 O1 2_656 1.9523(15) ?
Cu1 O1 . 1.9523(15) ?
Cu1 N1 . 1.9819(17) ?
Cu1 N1 2_656 1.9819(17) ?
Cu1 O3W 2_656 2.539(2) ?
Cu1 O3W . 2.539(2) ?
Cu2 O5 . 1.9553(17) ?
Cu2 O5 2_667 1.9553(17) ?
Cu2 N2 . 1.9862(18) ?
Cu2 N2 2_667 1.9862(18) ?
Cu2 O4W 2_667 2.535(2) ?
Cu2 O4W . 2.535(2) ?
N1 C7 . 1.334(3) ?
N1 C2 . 1.342(3) ?
N2 C11 . 1.336(3) ?
N2 C12 . 1.340(3) ?
O1 C1 . 1.266(3) ?
O2 C1 . 1.239(3) ?
O3 C5 . 1.246(3) ?
O4 C5 . 1.244(3) ?
O5 C14 . 1.275(3) ?
O6 C14 . 1.224(3) ?
O7 C8 . 1.255(3) ?
O8 C8 . 1.253(3) ?
C1 C2 . 1.509(3) ?
C2 C3 . 1.379(3) ?
C3 C4 . 1.397(3) ?
C3 H3 . 0.9300 ?
C4 C6 . 1.384(3) ?
C4 C5 . 1.521(3) ?
C6 C7 . 1.389(3) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.519(3) ?
C9 C13 . 1.390(3) ?
C9 C10 . 1.389(3) ?
C10 C11 . 1.386(3) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.385(3) ?
C12 C14 . 1.509(3) ?
C13 H13 . 0.9300 ?
O1W H1A . 0.94(2) ?
O1W H1B . 0.95(2) ?
O2W H2A . 0.950(10) ?
O2W H2B . 0.950(10) ?
O3W H3A . 0.940(10) ?
O3W H3B . 0.940(10) ?
O4W H4A . 0.950(10) ?
O4W H4B . 0.950(10) ?
O5W H5A . 0.950(10) ?
O5W H5B . 0.960(10) ?
O6W H6A . 0.950(10) ?
O6W H6B . 0.96(3) ?
O7W H7A . 0.95(3) ?
O7W H7B . 0.95(3) ?
N3 H31 . 0.98(2) ?
N3 H32 . 0.99(2) ?
N3 H33 . 0.990(10) ?
N3 H34 . 0.99(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
O1W H1A O7 2_666 0.94(2) 1.800(10) 2.739(2) 171(2) y
O1W H1B O4 1_556 0.95(2) 1.820(10) 2.769(2) 177(3) y
O2W H2A O3 1_556 0.950(10) 1.720(10) 2.657(3) 168(2) y
O2W H2B O8 1_445 0.950(10) 1.770(10) 2.722(2) 177(2) y
O3W H3A O6W 1_545 0.940(10) 1.840(10) 2.781(3) 172(3) y
O3W H3B O7 1_545 0.940(10) 1.840(10) 2.776(3) 172(3) y
O4W H4A O3W 1_566 0.950(10) 1.890(10) 2.827(3) 169(2) y
O4W H4B O4 2_666 0.950(10) 1.800(10) 2.752(3) 176(2) y
O5W H5A O4W 1_544 0.950(10) 2.100(10) 3.048(3) 170(3) y
O5W H5B O3 . 0.960(10) 1.930(10) 2.882(3) 171(3) y
O6W H6A O6 . 0.950(10) 1.790(10) 2.742(3) 173(3) y
O6W H6B O2W 1_565 0.96(3) 2.14(2) 2.991(3) 147(2) y
O7W H7A O2 . 0.95(3) 2.09(3) 3.009(3) 163(3) y
O7W H7B O5W . 0.95(3) 1.93(3) 2.861(3) 165(4) y
N3 H31 O7W 2_656 0.98(2) 1.90(2) 2.867(3) 174(2) y
N3 H32 O8 . 0.99(2) 1.920(10) 2.886(3) 164(2) y
N3 H33 O5W 1_666 0.990(10) 2.53(2) 3.208(4) 126(2) y
N3 H33 O5 1_655 0.990(10) 2.30(2) 3.131(3) 140(2) y
N3 H33 O6 1_655 0.990(10) 2.19(2) 2.888(3) 126(2) y
N3 H34 O8 2_766 0.99(2) 2.340(10) 3.277(3) 157(2) y
