##############################################################################
###                                                                        ###
###        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                                                              #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.3
_journal_date_recd_electronic     2007-12-04
_journal_date_accepted     2007-12-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      1
_journal_page_first     m260
_journal_page_last     m261
_journal_paper_category     QM
_journal_coeditor_code     WW2111
_publ_contact_author_name     'Liu, Yen-Hsiang'
_publ_contact_author_address
;
Department of Chemistry
Fu Jen Catholic University
Taipei 24205, Taiwan
;
_publ_contact_author_email     chem2022@mails.fju.edu.tw
_publ_contact_author_fax     '886(2)29023209'
_publ_contact_author_phone     '886(2)29053570'
_publ_section_title
;\
Poly[diaquabis(2,2'-bipyridine)tris(μ₄-2,2'-bipyridine-4,4'-dicarboxylato)\
dineodymium(III)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Tsai, Chia-Jung' .
;
Department of Chemistry
Fu Jen Catholic University
Taipei 24205, Taiwan
;
    'Liu, Yen-Hsiang' .
;
Department of Chemistry
Fu Jen Catholic University
Taipei 24205, Taiwan
;
data_I
_audit_creation_method     'WinGX routine CIF_UPDATE'
_chemical_name_systematic
;
Poly[diaquabis(2,2'-bipyridine)tris(μ₄-2,2'-bipyridine-4,4'-
dicarboxylato)dineodymium(III)]
;
_chemical_formula_moiety     'C28 H19 N5 Nd1 O7'
_chemical_formula_sum     'C28 H19 N5 Nd1 O7'
_chemical_formula_iupac     '[Nd2 (C12 H6 N2 O4)3 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_weight     681.72
_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     8.9914(2)
_cell_length_b     12.5409(3)
_cell_length_c     12.7455(3)
_cell_angle_alpha     67.809(2)
_cell_angle_beta     88.645(2)
_cell_angle_gamma     75.4370(10)
_cell_volume     1283.89(6)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     12726
_cell_measurement_theta_min     2.037
_cell_measurement_theta_max     25.35
_cell_measurement_temperature     200(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     white
_exptl_crystal_size_max     0.5
_exptl_crystal_size_mid     0.4
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.763
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     676
_exptl_absorpt_coefficient_mu     2.081
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SORTAV; Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.3981
_exptl_absorpt_correction_T_max     0.6597
_diffrn_ambient_temperature     200(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius KappaCCD'
_diffrn_measurement_device     '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method     'φ and ω'
_diffrn_reflns_number     16411
_diffrn_reflns_av_R_equivalents     0.042
_diffrn_reflns_theta_min     2.35
_diffrn_reflns_theta_max     25.34
_diffrn_reflns_theta_full     25.34
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_reflns_number_total     4669
_reflns_number_gt     4460
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.0216
_refine_ls_wR_factor_ref     0.0614
_refine_ls_goodness_of_fit_ref     1.167
_refine_ls_restrained_S_all     1.167
_refine_ls_number_reflns     4669
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0265P)²+1.2551P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0.002
_refine_diff_density_max     0.559
_refine_diff_density_min     -0.968
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef     0.0065(5)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Nd Nd -0.1943 3.0179 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius, 2000)'
_computing_cell_refinement     'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_reduction     'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    Nd Nd1 0.302446(16) 0.648646(11) 0.499494(11) 0.01470(8) Uani d . 1 . .
    O O1 0.4250(2) 0.69456(18) 0.32145(16) 0.0229(5) Uani d . 1 . .
    O O2 0.6003(2) 0.53012(18) 0.32891(16) 0.0235(5) Uani d . 1 . .
    O O3 0.5424(2) 0.65947(18) -0.43231(16) 0.0223(4) Uani d . 1 . .
    O O4 0.7188(3) 0.49332(18) -0.41903(17) 0.0241(5) Uani d . 1 . .
    O O5 0.0710(2) 0.77124(17) 0.38374(17) 0.0225(4) Uani d . 1 . .
    O O6 -0.1170(3) 0.68020(19) 0.39864(18) 0.0284(5) Uani d . 1 . .
    O O7 0.0896(2) 0.55410(18) 0.58438(17) 0.0233(4) Uani d . 1 . .
    H H7A 0.0142 0.5913 0.5371 0.035 Uiso d R 1 . .
    H H7B 0.1141 0.4849 0.592 0.035 Uiso d R 1 . .
    N N1 0.1807(3) 0.7494(2) 0.6388(2) 0.0215(5) Uani d . 1 . .
    N N2 0.3019(3) 0.8746(2) 0.4497(2) 0.0223(5) Uani d . 1 . .
    N N3 0.4653(3) 0.7593(2) -0.0901(2) 0.0258(6) Uani d . 1 . .
    N N4 0.7976(3) 0.5136(3) -0.0406(2) 0.0291(6) Uani d . 1 . .
    N N5 -0.1566(3) 0.9404(2) -0.0166(2) 0.0234(5) Uani d . 1 . .
    C C1 0.1138(4) 0.6873(3) 0.7282(2) 0.0251(7) Uani d . 1 . .
    H H1 0.1275 0.6047 0.7452 0.03 Uiso calc R 1 . .
    C C2 0.0265(4) 0.7370(3) 0.7965(3) 0.0312(7) Uani d . 1 . .
    H H2 -0.0176 0.6897 0.8598 0.037 Uiso calc R 1 . .
    C C3 0.0047(4) 0.8573(3) 0.7704(3) 0.0369(8) Uani d . 1 . .
    H H3 -0.0571 0.8947 0.8147 0.044 Uiso calc R 1 . .
    C C4 0.0731(4) 0.9226(3) 0.6797(3) 0.0323(8) Uani d . 1 . .
    H H4 0.0592 1.0055 0.6611 0.039 Uiso calc R 1 . .
    C C5 0.1628(4) 0.8665(3) 0.6156(2) 0.0221(6) Uani d . 1 . .
    C C6 0.2415(4) 0.9319(3) 0.5180(3) 0.0235(6) Uani d . 1 . .
    C C7 0.2558(5) 1.0458(3) 0.4987(3) 0.0376(8) Uani d . 1 . .
    H H7 0.2134 1.0844 0.5481 0.045 Uiso calc R 1 . .
    C C8 0.3316(5) 1.1022(3) 0.4078(3) 0.0426(9) Uani d . 1 . .
    H H8 0.3426 1.1796 0.3943 0.051 Uiso calc R 1 . .
    C C9 0.3913(5) 1.0454(3) 0.3366(3) 0.0382(8) Uani d . 1 . .
    H H9 0.4428 1.0828 0.2726 0.046 Uiso calc R 1 . .
    C C10 0.3740(4) 0.9320(3) 0.3610(3) 0.0306(7) Uani d . 1 . .
    H H10 0.4157 0.8925 0.3121 0.037 Uiso calc R 1 . .
    C C11 0.5080(3) 0.6300(2) 0.2764(2) 0.0178(6) Uani d . 1 . .
    C C12 0.4949(3) 0.6758(2) 0.1476(2) 0.0173(6) Uani d . 1 . .
    C C13 0.5869(3) 0.6123(2) 0.0900(2) 0.0187(6) Uani d . 1 . .
    H H13 0.6611 0.5394 0.1309 0.022 Uiso calc R 1 . .
    C C14 0.5690(3) 0.6570(2) -0.0282(2) 0.0187(6) Uani d . 1 . .
    C C15 0.3785(4) 0.8189(3) -0.0329(3) 0.0306(8) Uani d . 1 . .
    H H15 0.3048 0.8915 -0.0754 0.037 Uiso calc R 1 . .
    C C16 0.3893(4) 0.7814(3) 0.0843(2) 0.0248(7) Uani d . 1 . .
    H H16 0.3252 0.8275 0.1206 0.03 Uiso calc R 1 . .
    C C17 0.6656(3) 0.5932(2) -0.0944(2) 0.0193(6) Uani d . 1 . .
    C C18 0.6182(3) 0.6167(2) -0.2056(2) 0.0183(6) Uani d . 1 . .
    H H18 0.5249 0.6749 -0.2412 0.022 Uiso calc R 1 . .
    C C19 0.7085(3) 0.5544(2) -0.2641(2) 0.0177(6) Uani d . 1 . .
    C C20 0.8448(4) 0.4715(3) -0.2093(3) 0.0267(7) Uani d . 1 . .
    H H20 0.9094 0.4265 -0.2464 0.032 Uiso calc R 1 . .
    C C21 0.8844(4) 0.4559(3) -0.0993(3) 0.0347(8) Uani d . 1 . .
    H H21 0.9795 0.4007 -0.063 0.042 Uiso calc R 1 . .
    C C22 0.6534(3) 0.5710(2) -0.3818(2) 0.0182(6) Uani d . 1 . .
    C C23 -0.0411(3) 0.7506(2) 0.3433(2) 0.0190(6) Uani d . 1 . .
    C C24 -0.0843(3) 0.8186(2) 0.2173(2) 0.0197(6) Uani d . 1 . .
    C C25 -0.0014(3) 0.8963(2) 0.1525(2) 0.0189(6) Uani d . 1 . .
    H H25 0.082 0.9084 0.187 0.023 Uiso calc R 1 . .
    C C26 -0.0414(3) 0.9566(2) 0.0364(2) 0.0181(6) Uani d . 1 . .
    C C27 -0.2347(4) 0.8644(3) 0.0472(3) 0.0307(7) Uani d . 1 . .
    H H27 -0.3158 0.8519 0.0107 0.037 Uiso calc R 1 . .
    C C28 -0.2040(4) 0.8027(3) 0.1641(3) 0.0294(7) Uani d . 1 . .
    H H28 -0.2641 0.7508 0.2062 0.035 Uiso calc R 1 . .
_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
    Nd1 O5 . 2.386(2) y
    Nd1 O3 1_556 2.399(2) y
    Nd1 O4 2_665 2.4120(19) y
    Nd1 O1 . 2.4309(19) y
    Nd1 O2 2_666 2.4443(19) y
    Nd1 O7 . 2.513(2)   y
    Nd1 N1 . 2.618(2) y
    Nd1 N2 . 2.659(2) y
    O1 C11 . 1.252(3) y
    O2 C11 . 1.256(3) y
    O2 Nd1 2_666 2.4443(19) ?
    O3 C22 . 1.255(4) y
    O3 Nd1 1_554 2.399(2) ?
    O4 C22 . 1.252(3) y
    O4 Nd1 2_665 2.4120(19) ?
    O5 C23 . 1.267(4) y
    O6 C23 . 1.246(4) y
    O7 H7A . 0.8298 ?
    O7 H7B . 0.8078 ?
    N1 C1 . 1.341(4) ?
    N1 C5 . 1.351(4) ?
    N2 C10 . 1.342(4) ?
    N2 C6 . 1.350(4) ?
    N3 C15 . 1.338(4) ?
    N3 C14 . 1.344(4) ?
    N4 C21 . 1.337(4) ?
    N4 C17 . 1.343(4) ?
    N5 C27 . 1.336(4) ?
    N5 C26 . 1.347(4) ?
    C1 C2 . 1.376(4) ?
    C1 H1 . 0.95 ?
    C2 C3 . 1.379(5) ?
    C2 H2 . 0.95 ?
    C3 C4 . 1.374(5) ?
    C3 H3 . 0.95 ?
    C4 C5 . 1.390(4) ?
    C4 H4 . 0.95 ?
    C5 C6 . 1.484(4) ?
    C6 C7 . 1.394(4) ?
    C7 C8 . 1.376(5) ?
    C7 H7 . 0.95 ?
    C8 C9 . 1.376(5) ?
    C8 H8 . 0.95 ?
    C9 C10 . 1.385(5) ?
    C9 H9 . 0.95 ?
    C10 H10 . 0.95 ?
    C11 C12 . 1.517(4) ?
    C12 C16 . 1.379(4) ?
    C12 C13 . 1.392(4) ?
    C13 C14 . 1.392(4) ?
    C13 H13 . 0.95 ?
    C14 C17 . 1.494(4) ?
    C15 C16 . 1.384(4) ?
    C15 H15 . 0.95 ?
    C16 H16 . 0.95 ?
    C17 C18 . 1.388(4) ?
    C18 C19 . 1.385(4) ?
    C18 H18 . 0.95 ?
    C19 C20 . 1.386(4) ?
    C19 C22 . 1.512(4) ?
    C20 C21 . 1.384(5) ?
    C20 H20 . 0.95 ?
    C21 H21 . 0.95 ?
    C23 C24 . 1.512(4) ?
    C24 C28 . 1.380(4) ?
    C24 C25 . 1.384(4) ?
    C25 C26 . 1.390(4) ?
    C25 H25 . 0.95 ?
    C26 C26 2_575 1.488(6) ?
    C27 C28 . 1.391(5) ?
    C27 H27 . 0.95 ?
    C28 H28 . 0.95 ?
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
    O5 Nd1 O3 . 1_556 141.66(7) ?
    O5 Nd1 O4 . 2_665 85.16(7) y
    O3 Nd1 O4 1_556 2_665 123.72(7) ?
    O5 Nd1 O1 . . 85.06(7) y
    O3 Nd1 O1 1_556 . 81.99(7) y
    O4 Nd1 O1 2_665 . 71.54(7) y
    O5 Nd1 O2 . 2_666 142.08(7) ?
    O3 Nd1 O2 1_556 2_666 72.10(7) y
    O4 Nd1 O2 2_665 2_666 83.53(7) y
    O1 Nd1 O2 . 2_666 124.64(7) ?
    O5 Nd1 O7 . . 73.07(7) y
    O3 Nd1 O7 1_556 . 136.56(7) ?
    O4 Nd1 O7 2_665 . 70.18(7) y
    O1 Nd1 O7 . . 137.04(7) ?
    O2 Nd1 O7 2_666 . 69.04(7) y
    O5 Nd1 N1 . . 82.69(7) y
    O3 Nd1 N1 1_556 . 84.74(7) y
    O4 Nd1 N1 2_665 . 143.82(8) ?
    O1 Nd1 N1 . . 140.45(7) ?
    O2 Nd1 N1 2_666 . 85.45(7) y
    O7 Nd1 N1 . . 73.68(7) y
    O5 Nd1 N2 . . 72.54(7) y
    O3 Nd1 N2 1_556 . 69.59(7) y
    O4 Nd1 N2 2_665 . 144.11(7) ?
    O1 Nd1 N2 . . 78.68(7) y
    O2 Nd1 N2 2_666 . 130.91(7) ?
    O7 Nd1 N2 . . 126.03(7) ?
    N1 Nd1 N2 . . 61.78(7) y
    C11 O1 Nd1 . . 132.49(18) ?
    C11 O2 Nd1 . 2_666 152.00(19) ?
    C22 O3 Nd1 . 1_554 124.74(17) ?
    C22 O4 Nd1 . 2_665 148.51(19) ?
    C23 O5 Nd1 . . 134.30(17) ?
    Nd1 O7 H7A . . 105 ?
    Nd1 O7 H7B . . 109.2 ?
    H7A O7 H7B . . 109.9 ?
    C1 N1 C5 . . 118.2(3) ?
    C1 N1 Nd1 . . 118.68(19) ?
    C5 N1 Nd1 . . 122.42(19) ?
    C10 N2 C6 . . 117.7(3) ?
    C10 N2 Nd1 . . 120.7(2) ?
    C6 N2 Nd1 . . 121.29(19) ?
    C15 N3 C14 . . 116.9(3) ?
    C21 N4 C17 . . 116.9(3) ?
    C27 N5 C26 . . 117.3(3) ?
    N1 C1 C2 . . 123.4(3) ?
    N1 C1 H1 . . 118.3 ?
    C2 C1 H1 . . 118.3 ?
    C1 C2 C3 . . 118.2(3) ?
    C1 C2 H2 . . 120.9 ?
    C3 C2 H2 . . 120.9 ?
    C4 C3 C2 . . 119.4(3) ?
    C4 C3 H3 . . 120.3 ?
    C2 C3 H3 . . 120.3 ?
    C3 C4 C5 . . 119.6(3) ?
    C3 C4 H4 . . 120.2 ?
    C5 C4 H4 . . 120.2 ?
    N1 C5 C4 . . 121.2(3) ?
    N1 C5 C6 . . 116.8(3) ?
    C4 C5 C6 . . 122.0(3) ?
    N2 C6 C7 . . 121.3(3) ?
    N2 C6 C5 . . 116.7(3) ?
    C7 C6 C5 . . 121.9(3) ?
    C8 C7 C6 . . 119.8(3) ?
    C8 C7 H7 . . 120.1 ?
    C6 C7 H7 . . 120.1 ?
    C9 C8 C7 . . 119.3(3) ?
    C9 C8 H8 . . 120.4 ?
    C7 C8 H8 . . 120.4 ?
    C8 C9 C10 . . 118.0(3) ?
    C8 C9 H9 . . 121 ?
    C10 C9 H9 . . 121 ?
    N2 C10 C9 . . 123.9(3) ?
    N2 C10 H10 . . 118.1 ?
    C9 C10 H10 . . 118.1 ?
    O1 C11 O2 . . 125.5(3) ?
    O1 C11 C12 . . 117.3(2) ?
    O2 C11 C12 . . 117.2(2) ?
    C16 C12 C13 . . 118.2(3) ?
    C16 C12 C11 . . 120.5(3) ?
    C13 C12 C11 . . 121.3(2) ?
    C12 C13 C14 . . 119.2(3) ?
    C12 C13 H13 . . 120.4 ?
    C14 C13 H13 . . 120.4 ?
    N3 C14 C13 . . 122.8(3) ?
    N3 C14 C17 . . 115.7(2) ?
    C13 C14 C17 . . 121.5(3) ?
    N3 C15 C16 . . 124.1(3) ?
    N3 C15 H15 . . 118 ?
    C16 C15 H15 . . 118 ?
    C12 C16 C15 . . 118.8(3) ?
    C12 C16 H16 . . 120.6 ?
    C15 C16 H16 . . 120.6 ?
    N4 C17 C18 . . 122.9(3) ?
    N4 C17 C14 . . 116.5(2) ?
    C18 C17 C14 . . 120.6(3) ?
    C19 C18 C17 . . 119.3(3) ?
    C19 C18 H18 . . 120.3 ?
    C17 C18 H18 . . 120.3 ?
    C18 C19 C20 . . 118.4(3) ?
    C18 C19 C22 . . 120.3(3) ?
    C20 C19 C22 . . 121.2(3) ?
    C21 C20 C19 . . 118.3(3) ?
    C21 C20 H20 . . 120.8 ?
    C19 C20 H20 . . 120.8 ?
    N4 C21 C20 . . 124.2(3) ?
    N4 C21 H21 . . 117.9 ?
    C20 C21 H21 . . 117.9 ?
    O4 C22 O3 . . 125.5(3) ?
    O4 C22 C19 . . 117.3(3) ?
    O3 C22 C19 . . 117.1(2) ?
    O6 C23 O5 . . 125.5(3) ?
    O6 C23 C24 . . 118.5(3) ?
    O5 C23 C24 . . 116.1(2) ?
    C28 C24 C25 . . 118.7(3) ?
    C28 C24 C23 . . 121.0(3) ?
    C25 C24 C23 . . 120.3(3) ?
    C24 C25 C26 . . 119.4(3) ?
    C24 C25 H25 . . 120.3 ?
    C26 C25 H25 . . 120.3 ?
    N5 C26 C25 . . 122.4(3) ?
    N5 C26 C26 . 2_575 116.1(3) ?
    C25 C26 C26 . 2_575 121.5(3) ?
    N5 C27 C28 . . 123.8(3) ?
    N5 C27 H27 . . 118.1 ?
    C28 C27 H27 . . 118.1 ?
    C24 C28 C27 . . 118.4(3) ?
    C24 C28 H28 . . 120.8 ?
    C27 C28 H28 . . 120.8 ?
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
    O7 H7A O6 . 0.83 1.92 2.731(3) 164
    O7 H7A O5 . 0.83 2.53 2.918(3) 110
    O7 H7B O6 2_566 0.81 2.02 2.811(3) 165
