#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/99/2229983.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_2229983
loop_
_publ_author_name
'Feng, Miao'
'Gu, Chao'
'Mi, Huai-Feng'
'Hu, Tong-Liang'
_publ_section_title
;
 Tetrakis(2,2'-bipyridine)di-μ₃-hydroxido-bis(μ-2-oxidobenzoato)tetracopper(II)
 dinitrate tetrahydrate
;
_journal_coeditor_code           GK2359
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m520
_journal_paper_doi               10.1107/S1600536811011433
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu4 (C7 H4 O3)2 (O H)2 (C10 H8 N2)4] (N O3)2, 4H2 O'
_chemical_formula_moiety         'C54 H42 Cu4 N8 O8 2+, 2(N O3 -), 4(H2 O)'
_chemical_formula_sum            'C54 H50 Cu4 N10 O18'
_chemical_formula_weight         1381.20
_chemical_name_systematic
;
Tetrakis(2,2'-bipyridine)di-μ₃-hydroxido-bis(μ-2-
oxidobezoato)tetracopper(II) dinitrate tetrahydrate
;
_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                113.66(3)
_cell_angle_beta                 95.19(3)
_cell_angle_gamma                96.58(3)
_cell_formula_units_Z            1
_cell_length_a                   10.280(2)
_cell_length_b                   11.777(2)
_cell_length_c                   12.276(3)
_cell_measurement_reflns_used    3709
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.02
_cell_volume                     1337.0(6)
_computing_cell_refinement       'CrystalClear  (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.2
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Rigaku Saturn70
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17013
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0402
_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)+(0.0365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                4704
_reflns_number_total             6339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2359.cif
_cod_data_source_block           I
_cod_original_cell_volume        1337.0(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2229983
_cod_database_fobs_code          2229983
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
Cu Cu1 0.51741(3) 0.52708(3) 0.39192(3) 0.01034(9) Uani d . 1 . .
Cu Cu2 0.22148(3) 0.45741(3) 0.39624(3) 0.01153(9) Uani d . 1 . .
O O1 0.18797(17) 0.37760(17) 0.22317(15) 0.0141(4) Uani d . 1 . .
O O2 0.15228(19) 0.38000(18) 0.04362(15) 0.0213(4) Uani d . 1 . .
O O3 0.32811(16) 0.60131(16) 0.39640(15) 0.0117(4) Uani d . 1 . .
O O4 0.42106(16) 0.40125(16) 0.43430(14) 0.0111(4) Uani d . 1 . .
H H4W 0.4216 0.3340 0.4009 0.017 Uiso d R 1 . .
N N1 0.6105(2) 0.6598(2) 0.35125(18) 0.0118(4) Uani d . 1 . .
N N2 0.5192(2) 0.4242(2) 0.21681(18) 0.0124(5) Uani d . 1 . .
N N3 0.1940(2) 0.5494(2) 0.56784(18) 0.0129(5) Uani d . 1 . .
N N4 0.11500(19) 0.3170(2) 0.41558(19) 0.0125(5) Uani d . 1 . .
C C1 0.1809(2) 0.4365(3) 0.1550(2) 0.0137(5) Uani d . 1 . .
C C2 0.2038(2) 0.5778(3) 0.2097(2) 0.0133(5) Uani d . 1 . .
C C3 0.1470(3) 0.6394(3) 0.1445(2) 0.0186(6) Uani d . 1 . .
H H3 0.0955 0.5918 0.0699 0.022 Uiso calc R 1 . .
C C4 0.1661(3) 0.7685(3) 0.1887(3) 0.0210(6) Uani d . 1 . .
H H4 0.1250 0.8074 0.1457 0.025 Uiso calc R 1 . .
C C5 0.2466(3) 0.8402(3) 0.2976(2) 0.0191(6) Uani d . 1 . .
H H5 0.2630 0.9272 0.3257 0.023 Uiso calc R 1 . .
C C6 0.3031(2) 0.7829(3) 0.3652(2) 0.0149(5) Uani d . 1 . .
H H6 0.3570 0.8319 0.4382 0.018 Uiso calc R 1 . .
C C7 0.2792(2) 0.6517(2) 0.3240(2) 0.0111(5) Uani d . 1 . .
C C8 0.6352(2) 0.7830(3) 0.4223(2) 0.0155(6) Uani d . 1 . .
H H8 0.6160 0.8105 0.5005 0.019 Uiso calc R 1 . .
C C9 0.6884(3) 0.8708(3) 0.3830(2) 0.0183(6) Uani d . 1 . .
H H9 0.7009 0.9563 0.4329 0.022 Uiso calc R 1 . .
C C10 0.7227(3) 0.8296(3) 0.2684(2) 0.0206(6) Uani d . 1 . .
H H10 0.7614 0.8867 0.2411 0.025 Uiso calc R 1 . .
C C11 0.6983(3) 0.7019(3) 0.1951(2) 0.0185(6) Uani d . 1 . .
H H11 0.7221 0.6719 0.1184 0.022 Uiso calc R 1 . .
C C12 0.6383(2) 0.6195(3) 0.2374(2) 0.0138(5) Uani d . 1 . .
C C13 0.4658(3) 0.3033(3) 0.1531(2) 0.0157(6) Uani d . 1 . .
H H13 0.4132 0.2630 0.1890 0.019 Uiso calc R 1 . .
C C14 0.4855(3) 0.2356(3) 0.0354(2) 0.0187(6) Uani d . 1 . .
H H14 0.4479 0.1513 -0.0064 0.022 Uiso calc R 1 . .
C C15 0.5623(3) 0.2961(3) -0.0183(2) 0.0203(6) Uani d . 1 . .
H H15 0.5789 0.2524 -0.0963 0.024 Uiso calc R 1 . .
C C16 0.6144(3) 0.4225(3) 0.0452(2) 0.0178(6) Uani d . 1 . .
H H16 0.6641 0.4652 0.0095 0.021 Uiso calc R 1 . .
C C17 0.5915(2) 0.4845(3) 0.1626(2) 0.0126(5) Uani d . 1 . .
C C18 0.2375(2) 0.6718(2) 0.6373(2) 0.0145(5) Uani d . 1 . .
H H18 0.2852 0.7200 0.6054 0.017 Uiso calc R 1 . .
C C19 0.2137(3) 0.7287(3) 0.7552(2) 0.0192(6) Uani d . 1 . .
H H19 0.2441 0.8139 0.8017 0.023 Uiso calc R 1 . .
C C20 0.1436(3) 0.6557(3) 0.8020(2) 0.0200(6) Uani d . 1 . .
H H20 0.1261 0.6915 0.8807 0.024 Uiso calc R 1 . .
C C21 0.0998(2) 0.5291(3) 0.7310(2) 0.0168(6) Uani d . 1 . .
H H21 0.0539 0.4789 0.7618 0.020 Uiso calc R 1 . .
C C22 0.1252(2) 0.4782(3) 0.6133(2) 0.0137(6) Uani d . 1 . .
C C23 0.0808(3) 0.1999(3) 0.3308(2) 0.0177(6) Uani d . 1 . .
H H23 0.1046 0.1817 0.2550 0.021 Uiso calc R 1 . .
C C24 0.0113(3) 0.1040(3) 0.3514(2) 0.0193(6) Uani d . 1 . .
H H24 -0.0108 0.0228 0.2912 0.023 Uiso calc R 1 . .
C C25 -0.0243(3) 0.1336(3) 0.4651(3) 0.0215(6) Uani d . 1 . .
H H25 -0.0719 0.0717 0.4815 0.026 Uiso calc R 1 . .
C C26 0.0107(2) 0.2547(3) 0.5538(2) 0.0176(6) Uani d . 1 . .
H H26 -0.0125 0.2749 0.6301 0.021 Uiso calc R 1 . .
C C27 0.0809(2) 0.3453(3) 0.5271(2) 0.0137(5) Uani d . 1 . .
O O5 0.5540(2) 0.0871(2) 0.3318(2) 0.0436(6) Uani d . 1 . .
O O6 0.4419(2) -0.0024(2) 0.15320(19) 0.0460(7) Uani d . 1 . .
O O7 0.3639(2) 0.13765(19) 0.29450(18) 0.0261(5) Uani d . 1 . .
N N5 0.4554(2) 0.0740(2) 0.2603(2) 0.0219(5) Uani d . 1 . .
O O8 0.1781(2) 0.9602(2) 0.01777(19) 0.0361(6) Uani d . 1 . .
H H1W 0.2414 0.9788 0.0663 0.054 Uiso d R 1 . .
H H2W 0.1077 0.9446 0.0479 0.054 Uiso d R 1 . .
O O9 0.0737(2) 0.1196(2) 0.93420(18) 0.0336(5) Uani d . 1 . .
H H3W 0.1170 0.0894 0.9614 0.050 Uiso d R 1 . .
H H5W 0.0904 0.1926 0.9720 0.050 Uiso d R 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'
Cu Cu 0.3201 1.2651 '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'
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 Cu1 O4 . 2_666 79.65(8) ?
O4 Cu1 N1 . . 177.76(7) ?
O4 Cu1 N1 2_666 . 99.87(9) ?
O4 Cu1 N2 . . 100.21(9) ?
O4 Cu1 N2 2_666 . 157.28(7) ?
N1 Cu1 N2 . . 81.09(9) ?
O4 Cu1 O3 . . 85.03(7) ?
O4 Cu1 O3 2_666 . 98.53(7) ?
N1 Cu1 O3 . . 92.88(7) ?
N2 Cu1 O3 . . 104.11(8) ?
O4 Cu1 Cu1 . 2_666 39.91(5) ?
O4 Cu1 Cu1 2_666 2_666 39.74(5) ?
N1 Cu1 Cu1 . 2_666 139.57(7) ?
N2 Cu1 Cu1 . 2_666 135.79(7) ?
O3 Cu1 Cu1 . 2_666 92.32(5) ?
O3 Cu2 O1 . . 92.07(8) ?
O3 Cu2 N4 . . 173.73(8) ?
O1 Cu2 N4 . . 94.20(9) ?
O3 Cu2 N3 . . 92.89(9) ?
O1 Cu2 N3 . . 160.86(8) ?
N4 Cu2 N3 . . 81.20(9) ?
O3 Cu2 O4 . . 84.10(7) ?
O1 Cu2 O4 . . 101.26(7) ?
N4 Cu2 O4 . . 94.55(7) ?
N3 Cu2 O4 . . 97.63(8) ?
C1 O1 Cu2 . . 124.61(16) ?
C7 O3 Cu2 . . 117.08(15) ?
C7 O3 Cu1 . . 126.56(14) ?
Cu2 O3 Cu1 . . 95.78(7) ?
Cu1 O4 Cu1 . 2_666 100.35(8) ?
Cu1 O4 Cu2 . . 92.23(7) ?
Cu1 O4 Cu2 2_666 . 110.45(8) ?
Cu1 O4 H4W . . 121.6 ?
Cu1 O4 H4W 2_666 . 116.7 ?
Cu2 O4 H4W . . 112.6 ?
C8 N1 C12 . . 119.1(2) ?
C8 N1 Cu1 . . 125.48(17) ?
C12 N1 Cu1 . . 115.12(18) ?
C13 N2 C17 . . 118.6(2) ?
C13 N2 Cu1 . . 126.92(18) ?
C17 N2 Cu1 . . 114.28(18) ?
C18 N3 C22 . . 119.5(2) ?
C18 N3 Cu2 . . 125.57(18) ?
C22 N3 Cu2 . . 114.89(18) ?
C23 N4 C27 . . 119.5(2) ?
C23 N4 Cu2 . . 125.18(18) ?
C27 N4 Cu2 . . 115.27(18) ?
O2 C1 O1 . . 121.9(2) ?
O2 C1 C2 . . 118.1(2) ?
O1 C1 C2 . . 119.9(2) ?
C3 C2 C7 . . 118.5(2) ?
C3 C2 C1 . . 118.6(2) ?
C7 C2 C1 . . 122.9(2) ?
C4 C3 C2 . . 121.4(3) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C3 C4 C5 . . 119.7(3) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C4 C5 C6 . . 120.5(3) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C5 C6 C7 . . 120.4(2) ?
C5 C6 H6 . . 119.8 ?
C7 C6 H6 . . 119.8 ?
O3 C7 C6 . . 118.2(2) ?
O3 C7 C2 . . 122.5(2) ?
C6 C7 C2 . . 119.3(2) ?
N1 C8 C9 . . 122.1(2) ?
N1 C8 H8 . . 119.0 ?
C9 C8 H8 . . 119.0 ?
C10 C9 C8 . . 119.1(3) ?
C10 C9 H9 . . 120.5 ?
C8 C9 H9 . . 120.5 ?
C11 C10 C9 . . 118.8(3) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C12 C11 C10 . . 119.3(2) ?
C12 C11 H11 . . 120.4 ?
C10 C11 H11 . . 120.4 ?
N1 C12 C11 . . 121.5(3) ?
N1 C12 C17 . . 114.3(2) ?
C11 C12 C17 . . 124.0(2) ?
N2 C13 C14 . . 122.7(3) ?
N2 C13 H13 . . 118.7 ?
C14 C13 H13 . . 118.7 ?
C15 C14 C13 . . 118.5(3) ?
C15 C14 H14 . . 120.7 ?
C13 C14 H14 . . 120.7 ?
C14 C15 C16 . . 119.4(2) ?
C14 C15 H15 . . 120.3 ?
C16 C15 H15 . . 120.3 ?
C15 C16 C17 . . 119.2(3) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
N2 C17 C16 . . 121.5(3) ?
N2 C17 C12 . . 114.5(2) ?
C16 C17 C12 . . 123.9(2) ?
N3 C18 C19 . . 122.1(3) ?
N3 C18 H18 . . 119.0 ?
C19 C18 H18 . . 119.0 ?
C20 C19 C18 . . 118.4(3) ?
C20 C19 H19 . . 120.8 ?
C18 C19 H19 . . 120.8 ?
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 ?
N3 C22 C21 . . 121.1(3) ?
N3 C22 C27 . . 114.3(2) ?
C21 C22 C27 . . 124.5(2) ?
N4 C23 C24 . . 122.6(2) ?
N4 C23 H23 . . 118.7 ?
C24 C23 H23 . . 118.7 ?
C23 C24 C25 . . 117.7(3) ?
C23 C24 H24 . . 121.1 ?
C25 C24 H24 . . 121.1 ?
C26 C25 C24 . . 120.3(3) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C27 C26 C25 . . 118.8(2) ?
C27 C26 H26 . . 120.6 ?
C25 C26 H26 . . 120.6 ?
N4 C27 C26 . . 121.1(3) ?
N4 C27 C22 . . 114.2(2) ?
C26 C27 C22 . . 124.6(2) ?
O5 N5 O6 . . 121.4(3) ?
O5 N5 O7 . . 120.6(3) ?
O6 N5 O7 . . 118.0(2) ?
H1W O8 H2W . . 109.5 ?
H3W O9 H5W . . 108.6 ?
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
Cu1 O4 . 1.9554(18) ?
Cu1 O4 2_666 1.9626(18) ?
Cu1 N1 . 1.995(2) ?
Cu1 N2 . 2.003(2) ?
Cu1 O3 . 2.2191(17) ?
Cu1 Cu1 2_666 3.0090(9) ?
Cu2 O3 . 1.9092(18) ?
Cu2 O1 . 1.9253(18) ?
Cu2 N4 . 1.984(2) ?
Cu2 N3 . 2.009(2) ?
Cu2 O4 . 2.2914(17) ?
O1 C1 . 1.286(3) ?
O2 C1 . 1.246(3) ?
O3 C7 . 1.344(3) ?
O4 Cu1 2_666 1.9626(18) ?
O4 H4W . 0.7321 ?
N1 C8 . 1.338(3) ?
N1 C12 . 1.354(3) ?
N2 C13 . 1.338(3) ?
N2 C17 . 1.359(3) ?
N3 C18 . 1.343(3) ?
N3 C22 . 1.350(3) ?
N4 C23 . 1.334(3) ?
N4 C27 . 1.363(3) ?
C1 C2 . 1.503(4) ?
C2 C3 . 1.410(3) ?
C2 C7 . 1.413(4) ?
C3 C4 . 1.376(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.385(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.390(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.403(3) ?
C6 H6 . 0.9300 ?
C8 C9 . 1.386(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.386(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.386(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.384(4) ?
C11 H11 . 0.9300 ?
C12 C17 . 1.475(4) ?
C13 C14 . 1.390(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.381(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.386(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.386(3) ?
C16 H16 . 0.9300 ?
C18 C19 . 1.389(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.385(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.384(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.388(3) ?
C21 H21 . 0.9300 ?
C22 C27 . 1.483(4) ?
C23 C24 . 1.387(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.391(4) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.384(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.382(4) ?
C26 H26 . 0.9300 ?
O5 N5 . 1.231(3) ?
O6 N5 . 1.243(3) ?
O7 N5 . 1.266(3) ?
O8 H1W . 0.7861 ?
O8 H2W . 0.8758 ?
O9 H3W . 0.7356 ?
O9 H5W . 0.7848 ?
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
O8 H1W O6 1_565 0.79 2.18 2.939(3) 163 yes
O8 H2W O9 2_566 0.88 2.00 2.845(3) 163 yes
O9 H3W O8 1_546 0.74 2.04 2.745(3) 160 yes
O4 H4W O7 1_555 0.73 2.13 2.838(3) 164 yes
O9 H5W O2 1_556 0.78 2.02 2.791(3) 169 yes
