##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'with notepad'
_journal_date_recd_electronic     2002-09-18
_journal_date_accepted     2002-10-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue     11
_journal_page_first     o1232
_journal_page_last     o1233
_journal_paper_category     EO
_publ_contact_author_name     'Dr Jianying Qi'
_publ_contact_author_address
;
Department of Applied Biology and Chemical Technology
The Hong Kong Polytechnic University
Hung Hom
Kowloon
Hong Kong
;
_publ_contact_author_email     bcqijy@polyu.edu.hk
_publ_contact_author_fax     '(852) 2365 4167'
_publ_contact_author_phone     '(852) 2766 5646'
_publ_section_title
;
N,N'-Bis[2-(2-pyridyl)methyl]pyridine-2,6-dicarboxamide hemihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Qi, Jian Ying' .
;
Department of Applied Biology and Chemical Technology
The Hong Kong Polytechnic University
Hung Hom, Kowloon
Hong Kong
and
Department of Chemistry
Changsha University of Electric Power
Changsha, Hunan
China
;
    'Chen, Jian' .
;
Department of Applied Biology and Chemical Technology
The Hong Kong Polytechnic University
Hung Hom
Kowloon
Hong Kong
;
    'Yang, Qi Yun' .
;
Department of Chemistry
Changsha University of Electric Power
Changsha
Hunan
People's Republic of China
;
    'Zhou, Zhong Yuan' .
;
Department of Applied Biology and Chemical Technology
The Hong Kong Polytechnic University
Hung Hom
Kowloon
Hong Kong
;
    'Chan, Albert S. C.'
                       'Additional correspondence author, email: please provide'
;
Department of Applied Biology and Chemical Technology
The Hong Kong Polytechnic University
Hung Hom
Kowloon
Hong Kong
;
data_I
_chemical_name_systematic
;
N,N'-Bis[2-(2-pyridyl)methyl]pyridine-2,6-dicarboxamide hemihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C19 H17 N5 O2, 0.5H2 O'
_chemical_formula_sum     'C19 H18 N5 O2.5'
_chemical_formula_iupac     'C19 H17 N5 O2, 0.5H2 O'
_chemical_formula_weight     356.38
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     17.784(3)
_cell_length_b     17.611(3)
_cell_length_c     14.217(2)
_cell_angle_alpha     90.00
_cell_angle_beta     126.310(3)
_cell_angle_gamma     90.00
_cell_volume     3588.2(9)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     2885
_cell_measurement_theta_min     1
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     294(2)
_cell_special_details
;
;
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.24
_exptl_crystal_density_diffrn     1.319
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1496
_exptl_absorpt_coefficient_mu     0.091
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9697
_exptl_absorpt_correction_T_max     0.9784
_exptl_special_details
;
;
_diffrn_ambient_temperature     294(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 CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_reflns_number     12125
_diffrn_reflns_av_R_equivalents     0.0526
_diffrn_reflns_av_sigmaI/netI     0.0826
_diffrn_reflns_theta_min     2.31
_diffrn_reflns_theta_max     27.56
_diffrn_reflns_theta_full     27.56
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_refine_special_details
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F² are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.
;
_reflns_number_total     4127
_reflns_number_gt     1561
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1436
_refine_ls_R_factor_gt     0.0549
_refine_ls_wR_factor_gt     0.1209
_refine_ls_wR_factor_ref     0.1365
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_restrained_S_all     1.052
_refine_ls_number_reflns     4127
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.05P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.643
_refine_diff_density_min     -0.225
_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'
_computing_data_collection     'SMART (Bruker, 1995)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SHELXTL-NT (Bruker, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL-NT'
_computing_publication_material     'SHELXTL-NT'
loop_
    _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
    _atom_site_type_symbol
    O1 -0.17747(14) 0.54518(10) -0.06191(16) 0.0755(6) Uani d . 1 . . O
    O2 0.23911(14) 0.36132(11) 0.37372(17) 0.0836(6) Uani d . 1 . . O
    N1 0.04155(15) 0.47455(11) 0.17237(17) 0.0509(5) Uani d . 1 . . N
    N2 -0.05078(15) 0.60421(11) 0.09148(18) 0.0589(6) Uani d . 1 . . N
    H2A 0.0057 0.5982 0.1523 0.071 Uiso calc R 1 . . H
    N3 -0.14649(15) 0.65671(11) 0.17812(18) 0.0616(6) Uani d . 1 . . N
    N4 0.21620(15) 0.48847(12) 0.36406(17) 0.0605(6) Uani d . 1 . . N
    H4B 0.1757 0.5242 0.3280 0.073 Uiso calc R 1 . . H
    N5 0.43655(18) 0.58866(13) 0.50656(19) 0.0727(7) Uani d . 1 . . N
    C1 -0.0983(2) 0.54326(16) 0.0289(2) 0.0541(7) Uani d . 1 . . C
    C2 -0.04630(18) 0.46983(15) 0.0776(2) 0.0506(6) Uani d . 1 . . C
    C3 -0.0898(2) 0.40161(16) 0.0266(2) 0.0648(7) Uani d . 1 . . C
    H3A -0.1517 0.4002 -0.0387 0.078 Uiso calc R 1 . . H
    C4 -0.0396(2) 0.33577(17) 0.0746(3) 0.0760(9) Uani d . 1 . . C
    H4A -0.0671 0.2891 0.0413 0.091 Uiso calc R 1 . . H
    C5 0.0518(2) 0.33920(15) 0.1724(3) 0.0691(8) Uani d . 1 . . C
    H5A 0.0866 0.2951 0.2061 0.083 Uiso calc R 1 . . H
    C6 0.09060(19) 0.41007(15) 0.2196(2) 0.0538(7) Uani d . 1 . . C
    C7 -0.08897(19) 0.67979(14) 0.0627(2) 0.0623(7) Uani d . 1 . . C
    H7A -0.1408 0.6811 -0.0196 0.075 Uiso calc R 1 . . H
    H7B -0.0416 0.7144 0.0744 0.075 Uiso calc R 1 . . H
    C8 -0.12252(16) 0.70828(14) 0.13134(19) 0.0498(6) Uani d . 1 . . C
    C9 -0.1300(2) 0.78437(15) 0.1417(2) 0.0700(8) Uani d . 1 . . C
    H9A -0.1123 0.8188 0.1086 0.084 Uiso calc R 1 . . H
    C10 -0.1633(2) 0.80942(18) 0.2001(3) 0.0901(10) Uani d . 1 . . C
    H10A -0.1681 0.8613 0.2078 0.108 Uiso calc R 1 . . H
    C11 -0.1898(2) 0.7588(2) 0.2479(3) 0.0805(9) Uani d . 1 . . C
    H11A -0.2138 0.7773 0.2910 0.097 Uiso d . 1 . . H
    C12 -0.1798(2) 0.68350(18) 0.2353(2) 0.0744(8) Uani d . 1 . . C
    H12A -0.1998 0.6462 0.2687 0.089 Uiso d . 1 . . H
    C13 0.1887(2) 0.41797(17) 0.3266(2) 0.0585(7) Uani d . 1 . . C
    C14 0.30969(18) 0.50936(16) 0.4615(2) 0.0657(8) Uani d . 1 . . C
    H14A 0.3422 0.4643 0.5071 0.079 Uiso calc R 1 . . H
    H14B 0.3059 0.5444 0.5113 0.079 Uiso calc R 1 . . H
    C15 0.36524(18) 0.54543(14) 0.4256(2) 0.0559(7) Uani d . 1 . . C
    C16 0.3464(2) 0.53489(16) 0.3180(2) 0.0709(8) Uani d . 1 . . C
    H16A 0.2971 0.5040 0.2630 0.085 Uiso calc R 1 . . H
    C17 0.4007(2) 0.57019(18) 0.2920(3) 0.0821(9) Uani d . 1 . . C
    H17A 0.3880 0.5638 0.2189 0.099 Uiso calc R 1 . . H
    C18 0.4732(2) 0.61461(17) 0.3734(3) 0.0799(9) Uani d . 1 . . C
    H18A 0.5106 0.6395 0.3575 0.096 Uiso calc R 1 . . H
    C19 0.4891(2) 0.62146(17) 0.4794(3) 0.0846(9) Uani d . 1 . . C
    H19A 0.5395 0.6507 0.5362 0.102 Uiso calc R 1 . . H
    O1W 0.3046(4) 0.2906(2) 0.5826(4) 0.146(2) Uani d P 0.50 . . O
    H1WA 0.2693 0.2790 0.5106 0.175 Uiso d PR 0.50 . . H
    H1WB 0.3609 0.2882 0.6059 0.175 Uiso d PR 0.50 . . H
_geom_special_details
;
  All esds (except the esd in the dihedral angle between two l.s. planes)
  are estimated using the full covariance matrix.  The cell esds are taken
  into account individually in the estimation of esds in distances, angles
  and torsion angles; correlations between esds in cell parameters are only
  used when they are defined by crystal symmetry.  An approximate (isotropic)
  treatment of cell esds is used for estimating esds 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
    O1 C1 . 1.223(3) ?
    O2 C13 . 1.239(3) ?
    N1 C2 . 1.331(3) ?
    N1 C6 . 1.345(3) ?
    N2 C1 . 1.330(3) ?
    N2 C7 . 1.439(3) ?
    N2 H2A . 0.8600 ?
    N3 C8 . 1.336(3) ?
    N3 C12 . 1.343(3) ?
    N4 C13 . 1.325(3) ?
    N4 C14 . 1.446(3) ?
    N4 H4B . 0.8600 ?
    N5 C19 . 1.335(3) ?
    N5 C15 . 1.336(3) ?
    C1 C2 . 1.500(3) ?
    C2 C3 . 1.380(3) ?
    C3 C4 . 1.373(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.379(4) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.392(3) ?
    C5 H5A . 0.9300 ?
    C6 C13 . 1.495(3) ?
    C7 C8 . 1.500(3) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 C9 . 1.363(3) ?
    C9 C10 . 1.347(4) ?
    C9 H9A . 0.9300 ?
    C10 C11 . 1.362(4) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.364(4) ?
    C11 H11A . 0.9885 ?
    C12 H12A . 0.9922 ?
    C14 C15 . 1.496(3) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 C16 . 1.371(3) ?
    C16 C17 . 1.371(4) ?
    C16 H16A . 0.9300 ?
    C17 C18 . 1.359(4) ?
    C17 H17A . 0.9300 ?
    C18 C19 . 1.364(4) ?
    C18 H18A . 0.9300 ?
    C19 H19A . 0.9300 ?
    O1W H1WA . 0.8500 ?
    O1W H1WB . 0.8499 ?
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
    C2 N1 C6 . . 118.6(2) ?
    C1 N2 C7 . . 123.4(2) ?
    C1 N2 H2A . . 118.3 ?
    C7 N2 H2A . . 118.3 ?
    C8 N3 C12 . . 116.6(2) ?
    C13 N4 C14 . . 124.4(2) ?
    C13 N4 H4B . . 117.8 ?
    C14 N4 H4B . . 117.8 ?
    C19 N5 C15 . . 117.9(2) ?
    O1 C1 N2 . . 124.2(3) ?
    O1 C1 C2 . . 121.4(3) ?
    N2 C1 C2 . . 114.4(2) ?
    N1 C2 C3 . . 122.9(3) ?
    N1 C2 C1 . . 116.6(2) ?
    C3 C2 C1 . . 120.5(3) ?
    C4 C3 C2 . . 118.5(3) ?
    C4 C3 H3A . . 120.7 ?
    C2 C3 H3A . . 120.7 ?
    C3 C4 C5 . . 119.7(3) ?
    C3 C4 H4A . . 120.2 ?
    C5 C4 H4A . . 120.2 ?
    C4 C5 C6 . . 118.5(3) ?
    C4 C5 H5A . . 120.7 ?
    C6 C5 H5A . . 120.7 ?
    N1 C6 C5 . . 121.8(3) ?
    N1 C6 C13 . . 116.8(2) ?
    C5 C6 C13 . . 121.4(3) ?
    N2 C7 C8 . . 115.2(2) ?
    N2 C7 H7A . . 108.5 ?
    C8 C7 H7A . . 108.5 ?
    N2 C7 H7B . . 108.5 ?
    C8 C7 H7B . . 108.5 ?
    H7A C7 H7B . . 107.5 ?
    N3 C8 C9 . . 122.3(2) ?
    N3 C8 C7 . . 117.6(2) ?
    C9 C8 C7 . . 120.1(2) ?
    C10 C9 C8 . . 119.7(3) ?
    C10 C9 H9A . . 120.2 ?
    C8 C9 H9A . . 120.2 ?
    C9 C10 C11 . . 120.0(3) ?
    C9 C10 H10A . . 120.0 ?
    C11 C10 H10A . . 120.0 ?
    C10 C11 C12 . . 117.4(3) ?
    C10 C11 H11A . . 120.0 ?
    C12 C11 H11A . . 122.6 ?
    N3 C12 C11 . . 124.0(3) ?
    N3 C12 H12A . . 117.9 ?
    C11 C12 H12A . . 118.1 ?
    O2 C13 N4 . . 124.1(3) ?
    O2 C13 C6 . . 120.7(3) ?
    N4 C13 C6 . . 115.3(3) ?
    N4 C14 C15 . . 113.4(2) ?
    N4 C14 H14A . . 108.9 ?
    C15 C14 H14A . . 108.9 ?
    N4 C14 H14B . . 108.9 ?
    C15 C14 H14B . . 108.9 ?
    H14A C14 H14B . . 107.7 ?
    N5 C15 C16 . . 121.2(3) ?
    N5 C15 C14 . . 115.5(2) ?
    C16 C15 C14 . . 123.3(3) ?
    C15 C16 C17 . . 119.6(3) ?
    C15 C16 H16A . . 120.2 ?
    C17 C16 H16A . . 120.2 ?
    C18 C17 C16 . . 119.7(3) ?
    C18 C17 H17A . . 120.2 ?
    C16 C17 H17A . . 120.2 ?
    C17 C18 C19 . . 117.6(3) ?
    C17 C18 H18A . . 121.2 ?
    C19 C18 H18A . . 121.2 ?
    N5 C19 C18 . . 123.9(3) ?
    N5 C19 H19A . . 118.0 ?
    C18 C19 H19A . . 118.0 ?
    H1WA O1W H1WB . . 108.5 ?
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
    C7 N2 C1 O1 . . . . 3.3(4) ?
    C7 N2 C1 C2 . . . . -177.6(2) ?
    C6 N1 C2 C3 . . . . 1.1(3) ?
    C6 N1 C2 C1 . . . . 179.42(19) ?
    O1 C1 C2 N1 . . . . 175.6(2) ?
    N2 C1 C2 N1 . . . . -3.5(3) ?
    O1 C1 C2 C3 . . . . -6.0(3) ?
    N2 C1 C2 C3 . . . . 174.9(2) ?
    N1 C2 C3 C4 . . . . -1.3(4) ?
    C1 C2 C3 C4 . . . . -179.6(2) ?
    C2 C3 C4 C5 . . . . 0.8(4) ?
    C3 C4 C5 C6 . . . . -0.2(4) ?
    C2 N1 C6 C5 . . . . -0.3(3) ?
    C2 N1 C6 C13 . . . . -179.52(19) ?
    C4 C5 C6 N1 . . . . -0.1(4) ?
    C4 C5 C6 C13 . . . . 179.0(2) ?
    C1 N2 C7 C8 . . . . 99.9(3) ?
    C12 N3 C8 C9 . . . . 0.8(4) ?
    C12 N3 C8 C7 . . . . -177.4(2) ?
    N2 C7 C8 N3 . . . . -23.9(3) ?
    N2 C7 C8 C9 . . . . 157.8(2) ?
    N3 C8 C9 C10 . . . . -0.5(4) ?
    C7 C8 C9 C10 . . . . 177.7(3) ?
    C8 C9 C10 C11 . . . . -0.4(5) ?
    C9 C10 C11 C12 . . . . 0.9(5) ?
    C8 N3 C12 C11 . . . . -0.2(4) ?
    C10 C11 C12 N3 . . . . -0.6(5) ?
    C14 N4 C13 O2 . . . . 3.0(4) ?
    C14 N4 C13 C6 . . . . -176.2(2) ?
    N1 C6 C13 O2 . . . . -178.4(2) ?
    C5 C6 C13 O2 . . . . 2.4(4) ?
    N1 C6 C13 N4 . . . . 0.9(3) ?
    C5 C6 C13 N4 . . . . -178.3(2) ?
    C13 N4 C14 C15 . . . . 105.1(3) ?
    C19 N5 C15 C16 . . . . 0.0(4) ?
    C19 N5 C15 C14 . . . . 179.2(2) ?
    N4 C14 C15 N5 . . . . 157.6(2) ?
    N4 C14 C15 C16 . . . . -23.2(4) ?
    N5 C15 C16 C17 . . . . -1.0(4) ?
    C14 C15 C16 C17 . . . . 179.9(2) ?
    C15 C16 C17 C18 . . . . 0.7(4) ?
    C16 C17 C18 C19 . . . . 0.6(4) ?
    C15 N5 C19 C18 . . . . 1.3(4) ?
    C17 C18 C19 N5 . . . . -1.6(5) ?
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
    N2 H2A N3 2 0.86 2.45 3.207(3) 147
    N4 H4B N3 2 0.86 2.38 3.130(3) 146
    O1W H1WA O1W 7_556 0.85 1.71 2.435(9) 142
    O1W H1WA O2 . 0.85 2.22 2.762(5) 121
