##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 2.4.    #
#                                                                            #
# 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/  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2010-06-30
_journal_date_accepted     2010-06-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      8
_journal_page_first     m889
_journal_page_last     m889
_journal_paper_category     QM
_journal_coeditor_code     BT5287
_publ_contact_author
;
     Dr. Seik Weng Ng
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
_publ_contact_author_email     seikweng@um.edu.my
_publ_contact_author_fax     '03 7967 4193'
_publ_contact_author_phone     '03 7967 6778'
_publ_section_title
;\
Diaqua(1,4,8,11-tetraazacyclotetradecane-κ⁴N¹,N⁴,\
N⁸,N¹¹)copper(II) bis(2,3,4,5,6-pentafluorobenzoate)
dihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Ahmad Tajidi, Nur Syamimi'
;
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
    'Abdullah, Norbani'
;
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
    'Arifin, Zainudin'
;
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
    'Tan, Kong Wai'
;
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
    'Ng, Seik Weng'
;
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
_publ_section_synopsis     .
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Diaqua(1,4,8,11-tetraazacyclotetradecane-
κ⁴N¹,N⁴,N⁸,N¹¹)copper(II)
bis(2,3,4,5,6-pentafluorobenzoate) dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H28 Cu N4 O2 2+, 2(C7 F5 O2 -), 2(H2 O)'
_chemical_formula_sum     'C24 H32 Cu F10 N4 O8'
_chemical_formula_iupac     '[Cu (C10 H24 N4) (H2 O)2] (C7 F5 O2)2, 2H2 O'
_chemical_formula_weight     758.08
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.1976(6)
_cell_length_b     8.7632(7)
_cell_length_c     12.1574(10)
_cell_angle_alpha     79.3780(10)
_cell_angle_beta     75.4080(10)
_cell_angle_gamma     80.6060(10)
_cell_volume     723.85(10)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     3327
_cell_measurement_theta_min     2.4
_cell_measurement_theta_max     28.3
_cell_measurement_temperature     100(2)
_exptl_crystal_description     Plate
_exptl_crystal_colour     Purple
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.739
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     387
_exptl_absorpt_coefficient_mu     0.874
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.7495
_exptl_absorpt_correction_T_max     0.9576
_diffrn_ambient_temperature     100(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 APEX diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6996
_diffrn_reflns_av_R_equivalents     0.0256
_diffrn_reflns_av_sigmaI/netI     0.0367
_diffrn_reflns_theta_min     1.75
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     3306
_reflns_number_gt     3028
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0413
_refine_ls_R_factor_gt     0.0373
_refine_ls_wR_factor_gt     0.1081
_refine_ls_wR_factor_ref     0.1113
_refine_ls_goodness_of_fit_ref     1.057
_refine_ls_restrained_S_all     1.056
_refine_ls_number_reflns     3306
_refine_ls_number_parameters     238
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0585P)²+0.8764P] 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     0.494
_refine_diff_density_min     -0.753
_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'
    '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'
    'F' 'F' 0.0171 0.0103
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'X-SEED (Barbour, 2001)'
_computing_publication_material     'publCIF (Westrip, 2010)'
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 0.5000 0.5000 0.5000 0.01239(13) Uani d S 1 . .
    F F1 0.30292(19) 1.10724(17) 0.18468(12) 0.0207(3) Uani d . 1 . .
    F F2 0.2995(2) 1.34413(17) 0.01066(13) 0.0238(3) Uani d . 1 . .
    F F3 -0.0014(2) 1.41338(16) -0.09309(12) 0.0232(3) Uani d . 1 . .
    F F4 -0.3014(2) 1.23540(18) -0.02310(13) 0.0257(3) Uani d . 1 . .
    F F5 -0.29974(19) 0.99746(17) 0.14925(13) 0.0201(3) Uani d . 1 . .
    O O1 0.0371(2) 0.94440(19) 0.36194(14) 0.0171(3) Uani d . 1 . .
    O O2 -0.0383(3) 0.78296(19) 0.26114(14) 0.0185(4) Uani d . 1 . .
    O O1W 0.1535(2) 0.4892(2) 0.59710(15) 0.0184(4) Uani d D 1 . .
    H H11 0.095(4) 0.418(3) 0.641(2) 0.027(8) Uiso d D 1 . .
    H H12 0.059(3) 0.558(3) 0.598(3) 0.030(9) Uiso d D 1 . .
    O O2W -0.1025(2) 0.77849(19) 0.57103(14) 0.0149(3) Uani d D 1 . .
    H H21 -0.057(4) 0.818(4) 0.5037(13) 0.025(8) Uiso d D 1 . .
    H H22 -0.101(5) 0.843(3) 0.613(3) 0.038(10) Uiso d D 1 . .
    N N1 0.4818(3) 0.3368(2) 0.40734(15) 0.0101(3) Uani d D 1 . .
    H H1 0.3625(19) 0.321(3) 0.428(2) 0.018(7) Uiso d D 1 . .
    N N2 0.4084(3) 0.6798(2) 0.38696(16) 0.0112(4) Uani d D 1 . .
    H H2 0.2840(15) 0.687(3) 0.404(2) 0.015(7) Uiso d D 1 . .
    C C1 0.4771(3) 0.6699(3) 0.26255(19) 0.0136(4) Uani d . 1 . .
    H H1A 0.6192 0.6702 0.2399 0.016 Uiso calc R 1 . .
    H H1B 0.4176 0.7627 0.2179 0.016 Uiso calc R 1 . .
    C C2 0.4258(3) 0.5219(3) 0.23401(19) 0.0142(4) Uani d . 1 . .
    H H2A 0.2861 0.5155 0.2660 0.017 Uiso calc R 1 . .
    H H2B 0.4499 0.5295 0.1494 0.017 Uiso calc R 1 . .
    C C3 0.5400(3) 0.3721(3) 0.28057(18) 0.0133(4) Uani d . 1 . .
    H H3A 0.5188 0.2837 0.2467 0.016 Uiso calc R 1 . .
    H H3B 0.6798 0.3832 0.2572 0.016 Uiso calc R 1 . .
    C C4 0.5931(3) 0.1921(2) 0.45282(19) 0.0129(4) Uani d . 1 . .
    H H4A 0.7335 0.1972 0.4225 0.016 Uiso calc R 1 . .
    H H4B 0.5591 0.1002 0.4289 0.016 Uiso calc R 1 . .
    C C5 0.5434(3) 0.1775(3) 0.58302(19) 0.0139(4) Uani d . 1 . .
    H H5A 0.4041 0.1679 0.6137 0.017 Uiso calc R 1 . .
    H H5B 0.6190 0.0835 0.6163 0.017 Uiso calc R 1 . .
    C C6 0.0001(3) 0.9099(3) 0.27439(18) 0.0120(4) Uani d . 1 . .
    C C7 0.0021(3) 1.0433(2) 0.17373(18) 0.0109(4) Uani d . 1 . .
    C C8 0.1511(3) 1.1355(3) 0.13503(19) 0.0134(4) Uani d . 1 . .
    C C9 0.1521(3) 1.2583(3) 0.04536(19) 0.0155(4) Uani d . 1 . .
    C C10 -0.0004(4) 1.2919(3) -0.00841(19) 0.0160(5) Uani d . 1 . .
    C C11 -0.1512(3) 1.2027(3) 0.0274(2) 0.0160(4) Uani d . 1 . .
    C C12 -0.1483(3) 1.0797(3) 0.11656(19) 0.0133(4) Uani d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    Cu1 N1 . 2.0149(18) ?
    Cu1 N1 2_666 2.0149(18) ?
    Cu1 N2 . 2.0313(18) ?
    Cu1 N2 2_666 2.0313(18) ?
    Cu1 O1W . 2.4849(17) ?
    F1 C8 . 1.345(3) ?
    F2 C9 . 1.337(3) ?
    F3 C10 . 1.338(3) ?
    F4 C11 . 1.340(3) ?
    F5 C12 . 1.341(3) ?
    O1 C6 . 1.258(3) ?
    O2 C6 . 1.236(3) ?
    O1W H11 . 0.834(10) ?
    O1W H12 . 0.832(10) ?
    O2W H21 . 0.833(10) ?
    O2W H22 . 0.830(10) ?
    N1 C3 . 1.479(3) ?
    N1 C4 . 1.480(3) ?
    N1 H1 . 0.859(10) ?
    N2 C5 2_666 1.479(3) ?
    N2 C1 . 1.482(3) ?
    N2 H2 . 0.861(10) ?
    C1 C2 . 1.525(3) ?
    C1 H1A . 0.9900 ?
    C1 H1B . 0.9900 ?
    C2 C3 . 1.526(3) ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 C5 . 1.518(3) ?
    C4 H4A . 0.9900 ?
    C4 H4B . 0.9900 ?
    C5 N2 2_666 1.479(3) ?
    C5 H5A . 0.9900 ?
    C5 H5B . 0.9900 ?
    C6 C7 . 1.528(3) ?
    C7 C8 . 1.383(3) ?
    C7 C12 . 1.393(3) ?
    C8 C9 . 1.383(3) ?
    C9 C10 . 1.380(3) ?
    C10 C11 . 1.376(3) ?
    C11 C12 . 1.382(3) ?
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
    N1 Cu1 N1 . 2_666 180.00(9) ?
    N1 Cu1 N2 . . 93.24(7) ?
    N1 Cu1 N2 2_666 . 86.76(7) ?
    N1 Cu1 N2 . 2_666 86.76(7) ?
    N1 Cu1 N2 2_666 2_666 93.24(7) ?
    N2 Cu1 N2 . 2_666 180.0 ?
    N1 Cu1 O1W . . 88.91(7) ?
    N1 Cu1 O1W 2_666 . 91.09(7) ?
    N2 Cu1 O1W . . 86.87(6) ?
    N2 Cu1 O1W 2_666 . 93.13(6) ?
    Cu1 O1W H11 . . 132(2) ?
    Cu1 O1W H12 . . 131(2) ?
    H11 O1W H12 . . 97(3) ?
    H21 O2W H22 . . 107(3) ?
    C3 N1 C4 . . 111.85(17) ?
    C3 N1 Cu1 . . 118.22(13) ?
    C4 N1 Cu1 . . 105.50(13) ?
    C3 N1 H1 . . 110(2) ?
    C4 N1 H1 . . 106(2) ?
    Cu1 N1 H1 . . 104(2) ?
    C5 N2 C1 2_666 . 112.36(17) ?
    C5 N2 Cu1 2_666 . 105.50(13) ?
    C1 N2 Cu1 . . 118.01(14) ?
    C5 N2 H2 2_666 . 106(2) ?
    C1 N2 H2 . . 108.4(19) ?
    Cu1 N2 H2 . . 105.8(19) ?
    N2 C1 C2 . . 111.28(17) ?
    N2 C1 H1A . . 109.4 ?
    C2 C1 H1A . . 109.4 ?
    N2 C1 H1B . . 109.4 ?
    C2 C1 H1B . . 109.4 ?
    H1A C1 H1B . . 108.0 ?
    C3 C2 C1 . . 113.62(18) ?
    C3 C2 H2A . . 108.8 ?
    C1 C2 H2A . . 108.8 ?
    C3 C2 H2B . . 108.8 ?
    C1 C2 H2B . . 108.8 ?
    H2A C2 H2B . . 107.7 ?
    N1 C3 C2 . . 111.72(18) ?
    N1 C3 H3A . . 109.3 ?
    C2 C3 H3A . . 109.3 ?
    N1 C3 H3B . . 109.3 ?
    C2 C3 H3B . . 109.3 ?
    H3A C3 H3B . . 107.9 ?
    N1 C4 C5 . . 108.02(17) ?
    N1 C4 H4A . . 110.1 ?
    C5 C4 H4A . . 110.1 ?
    N1 C4 H4B . . 110.1 ?
    C5 C4 H4B . . 110.1 ?
    H4A C4 H4B . . 108.4 ?
    N2 C5 C4 2_666 . 107.48(17) ?
    N2 C5 H5A 2_666 . 110.2 ?
    C4 C5 H5A . . 110.2 ?
    N2 C5 H5B 2_666 . 110.2 ?
    C4 C5 H5B . . 110.2 ?
    H5A C5 H5B . . 108.5 ?
    O2 C6 O1 . . 127.9(2) ?
    O2 C6 C7 . . 117.14(19) ?
    O1 C6 C7 . . 114.94(19) ?
    C8 C7 C12 . . 116.3(2) ?
    C8 C7 C6 . . 122.22(19) ?
    C12 C7 C6 . . 121.49(19) ?
    F1 C8 C9 . . 117.3(2) ?
    F1 C8 C7 . . 120.12(19) ?
    C9 C8 C7 . . 122.6(2) ?
    F2 C9 C10 . . 120.0(2) ?
    F2 C9 C8 . . 120.5(2) ?
    C10 C9 C8 . . 119.5(2) ?
    F3 C10 C9 . . 119.3(2) ?
    F3 C10 C11 . . 120.9(2) ?
    C9 C10 C11 . . 119.7(2) ?
    F4 C11 C10 . . 120.3(2) ?
    F4 C11 C12 . . 120.0(2) ?
    C10 C11 C12 . . 119.7(2) ?
    F5 C12 C11 . . 117.48(19) ?
    F5 C12 C7 . . 120.30(19) ?
    C11 C12 C7 . . 122.2(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
    N2 Cu1 N1 C3 . . . . 38.53(15) ?
    N2 Cu1 N1 C3 2_666 . . . -141.47(15) ?
    O1W Cu1 N1 C3 . . . . 125.34(15) ?
    N2 Cu1 N1 C4 . . . . 164.50(13) ?
    N2 Cu1 N1 C4 2_666 . . . -15.50(13) ?
    O1W Cu1 N1 C4 . . . . -108.70(13) ?
    N1 Cu1 N2 C5 . . . 2_666 -165.17(14) ?
    N1 Cu1 N2 C5 2_666 . . 2_666 14.83(14) ?
    O1W Cu1 N2 C5 . . . 2_666 106.10(14) ?
    N1 Cu1 N2 C1 . . . . -38.68(15) ?
    N1 Cu1 N2 C1 2_666 . . . 141.32(15) ?
    O1W Cu1 N2 C1 . . . . -127.41(15) ?
    C5 N2 C1 C2 2_666 . . . 179.95(17) ?
    Cu1 N2 C1 C2 . . . . 56.8(2) ?
    N2 C1 C2 C3 . . . . -69.8(2) ?
    C4 N1 C3 C2 . . . . -179.63(17) ?
    Cu1 N1 C3 C2 . . . . -56.8(2) ?
    C1 C2 C3 N1 . . . . 69.8(2) ?
    C3 N1 C4 C5 . . . . 172.46(17) ?
    Cu1 N1 C4 C5 . . . . 42.67(18) ?
    N1 C4 C5 N2 . . . 2_666 -58.0(2) ?
    O2 C6 C7 C8 . . . . -132.7(2) ?
    O1 C6 C7 C8 . . . . 47.8(3) ?
    O2 C6 C7 C12 . . . . 48.0(3) ?
    O1 C6 C7 C12 . . . . -131.5(2) ?
    C12 C7 C8 F1 . . . . -179.30(19) ?
    C6 C7 C8 F1 . . . . 1.4(3) ?
    C12 C7 C8 C9 . . . . 0.5(3) ?
    C6 C7 C8 C9 . . . . -178.8(2) ?
    F1 C8 C9 F2 . . . . 0.0(3) ?
    C7 C8 C9 F2 . . . . -179.9(2) ?
    F1 C8 C9 C10 . . . . 180.0(2) ?
    C7 C8 C9 C10 . . . . 0.1(4) ?
    F2 C9 C10 F3 . . . . -1.8(3) ?
    C8 C9 C10 F3 . . . . 178.2(2) ?
    F2 C9 C10 C11 . . . . 179.7(2) ?
    C8 C9 C10 C11 . . . . -0.3(3) ?
    F3 C10 C11 F4 . . . . 0.7(3) ?
    C9 C10 C11 F4 . . . . 179.1(2) ?
    F3 C10 C11 C12 . . . . -178.7(2) ?
    C9 C10 C11 C12 . . . . -0.3(3) ?
    F4 C11 C12 F5 . . . . -0.2(3) ?
    C10 C11 C12 F5 . . . . 179.2(2) ?
    F4 C11 C12 C7 . . . . -178.4(2) ?
    C10 C11 C12 C7 . . . . 1.0(4) ?
    C8 C7 C12 F5 . . . . -179.24(19) ?
    C6 C7 C12 F5 . . . . 0.1(3) ?
    C8 C7 C12 C11 . . . . -1.1(3) ?
    C6 C7 C12 C11 . . . . 178.2(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
    N1 H1 O2w 2_566 0.860(10)
                            2.17(2) 2.997(2) 157(3) yes
    N2 H2 O1w . 0.860(10)
                        2.70(3) 3.123(2) 112(2) yes
    O1w H11 O2 2_566 0.830(10)
                             1.980(10)
                                     2.785(2) 162(3) yes
    O1w H12 O2w . 0.830(10)
                          2.10(2) 2.898(2) 160(3) yes
    O2w H21 O1 . 0.830(10)
                         1.900(10)
                                 2.723(2) 169(3) yes
    O2w H22 O1 2_576 0.830(10)
                             2.08(2) 2.842(2) 152(4) yes
