##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2010-03-11
_journal_date_accepted     2010-04-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      5
_journal_page_first     m524
_journal_page_last     m524
_journal_paper_category     QM
_journal_coeditor_code     DS2024
_publ_contact_author_name     'Jian-Li Lin'
_publ_contact_author_address
;
State Key Laboratory Base of Novel Functional Materials and Preparation Science
Center of Applied Solid State Chemistry Research
Ningbo University
Ningbo
Zhejiang 315211
People's Republic of China
;
_publ_contact_author_email     linjianli@nbu.edu.cn
_publ_contact_author_fax     '86 574 87600791'
_publ_contact_author_phone     '86 574 87600791'
_publ_section_title
;
Disodium dihydrogen pyridine-2,3,5,6-tetracarboxylate trihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Fang-Hong Hu'
;
State Key Laboratory Base of Novel Functional Materials and Preparation Science
Center of Applied Solid State Chemistry Research
Ningbo University
Ningbo
Zhejiang 315211
People's Republic of China
;
    'Jian-Li Lin'
;
State Key Laboratory Base of Novel Functional Materials and Preparation Science
Center of Applied Solid State Chemistry Research
Ningbo University
Ningbo
Zhejiang 315211
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Disodium dihydrogen pyridine-2,3,5,6-tetracarboxylate trihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     '2Na + , C9 H3 N O8 2- , 3H2 O'
_chemical_formula_sum     'C9 H9 N Na2 O11'
_chemical_formula_iupac     '2Na + , C9 H3 N O8 2- , 3H2 O'
_chemical_formula_weight     353.15
_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     5.5844(11)
_cell_length_b     6.6770(13)
_cell_length_c     18.631(4)
_cell_angle_alpha     81.34(3)
_cell_angle_beta     86.77(3)
_cell_angle_gamma     68.36(3)
_cell_volume     638.4(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4730
_cell_measurement_theta_min     3.32
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.1
_exptl_crystal_size_mid     0.1
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     1.837
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     360
_exptl_absorpt_coefficient_mu     0.225
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.97
_exptl_absorpt_correction_T_max     0.98
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(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     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     0
_diffrn_reflns_number     5075
_diffrn_reflns_av_R_equivalents     0.0176
_diffrn_reflns_av_sigmaI/netI     0.0221
_diffrn_reflns_theta_min     3.31
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_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 >
σ(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     2247
_reflns_number_gt     1780
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0542
_refine_ls_R_factor_gt     0.0433
_refine_ls_wR_factor_gt     0.1276
_refine_ls_wR_factor_ref     0.1391
_refine_ls_goodness_of_fit_ref     1.143
_refine_ls_restrained_S_all     1.143
_refine_ls_number_reflns     2247
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0916P)²+0.0526P] 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     0.546
_refine_diff_density_min     -0.334
_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'
    'Na' 'Na' 0.0362 0.0249
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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
    Na Na1 1.28244(19) 0.41119(18) 0.44136(5) 0.0360(3) Uani d . 1 . .
    Na Na2 0.70103(18) 0.05082(15) 0.05556(5) 0.0275(3) Uani d . 1 . .
    N N 1.2379(4) 0.4267(3) 0.29938(10) 0.0234(5) Uani d . 1 . .
    C C1 1.1039(4) 0.3240(4) 0.27451(12) 0.0222(5) Uani d . 1 . .
    C C2 1.0250(4) 0.3696(4) 0.20111(12) 0.0227(5) Uani d . 1 . .
    C C3 1.0921(4) 0.5287(4) 0.15822(12) 0.0225(5) Uani d . 1 . .
    H H3A 1.0392 0.5653 0.1100 0.027 Uiso calc R 1 . .
    C C4 1.2339(4) 0.6372(4) 0.18300(12) 0.0205(5) Uani d . 1 . .
    C C5 1.3080(4) 0.5774(4) 0.25638(12) 0.0213(5) Uani d . 1 . .
    C C6 1.0527(5) 0.1626(4) 0.33584(13) 0.0280(6) Uani d . 1 . .
    O O1 1.1267(4) 0.1553(3) 0.39697(9) 0.0364(5) Uani d . 1 . .
    O O2 0.9322(4) 0.0429(3) 0.32087(10) 0.0408(5) Uani d . 1 . .
    C C7 0.8762(5) 0.2689(4) 0.16184(13) 0.0252(5) Uani d . 1 . .
    O O3 0.7999(4) 0.1219(3) 0.19559(9) 0.0361(5) Uani d . 1 . .
    H H3 0.8543 0.0954 0.2396 0.043 Uiso d . 1 . .
    O O4 0.8325(3) 0.3309(3) 0.09639(9) 0.0299(4) Uani d . 1 . .
    C C8 1.2832(4) 0.8074(4) 0.12553(12) 0.0231(5) Uani d . 1 . .
    O O5 1.1680(3) 0.8518(3) 0.06780(9) 0.0295(4) Uani d . 1 . .
    O O6 1.4448(3) 0.8925(3) 0.13981(9) 0.0335(5) Uani d . 1 . .
    C C9 1.4680(5) 0.6635(4) 0.29836(13) 0.0270(6) Uani d . 1 . .
    O O7 1.5562(4) 0.8069(3) 0.26636(10) 0.0385(5) Uani d . 1 . .
    H H7 1.5260 0.8359 0.2205 0.046 Uiso d . 1 . .
    O O8 1.5129(4) 0.5911(3) 0.36238(9) 0.0437(5) Uani d . 1 . .
    O O9 1.6891(4) 0.2384(3) 0.49492(11) 0.0466(5) Uani d . 1 . .
    H H9A 1.8156 0.2081 0.4655 0.056 Uiso d . 1 . .
    H H9B 1.7251 0.1117 0.5202 0.056 Uiso d . 1 . .
    O O10 0.8582(4) 0.6942(3) 0.43369(10) 0.0363(5) Uani d . 1 . .
    H H10A 0.8616 0.8205 0.4131 0.044 Uiso d . 1 . .
    H H10B 0.7414 0.6720 0.4094 0.044 Uiso d . 1 . .
    O O11 0.2943(3) 0.2647(3) 0.00399(9) 0.0304(4) Uani d . 1 . .
    H H11A 0.2605 0.3963 -0.0208 0.037 Uiso d . 1 . .
    H H11B 0.1455 0.2949 0.0272 0.037 Uiso d . 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
    Na1 O9 . 2.337(2) ?
    Na1 O8 . 2.379(2) ?
    Na1 O10 . 2.420(2) ?
    Na1 O1 . 2.442(2) ?
    Na1 O10 2_766 2.498(2) ?
    Na1 N . 2.654(2) ?
    Na1 O9 2_866 2.835(3) ?
    Na1 Na1 2_766 3.657(2) ?
    Na1 Na1 2_866 3.948(2) ?
    Na2 O11 . 2.358(2) ?
    Na2 O5 2_765 2.4395(18) ?
    Na2 O6 1_445 2.4477(19) ?
    Na2 O5 1_545 2.457(2) ?
    Na2 O4 . 2.4738(18) ?
    Na2 O11 2_655 2.516(2) ?
    Na2 O3 . 2.840(2) ?
    Na2 C7 . 3.022(3) ?
    Na2 Na2 2_655 3.444(2) ?
    Na2 Na2 2_755 3.724(2) ?
    N C1 . 1.325(3) ?
    N C5 . 1.349(3) ?
    C1 C2 . 1.414(3) ?
    C1 C6 . 1.539(3) ?
    C2 C3 . 1.382(3) ?
    C2 C7 . 1.519(3) ?
    C3 C4 . 1.389(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.406(3) ?
    C4 C8 . 1.531(3) ?
    C5 C9 . 1.528(3) ?
    C6 O1 . 1.221(3) ?
    C6 O2 . 1.287(3) ?
    C7 O4 . 1.235(3) ?
    C7 O3 . 1.278(3) ?
    O3 H3 . 0.8603 ?
    C8 O5 . 1.225(3) ?
    C8 O6 . 1.288(3) ?
    O5 Na2 2_765 2.4395(18) ?
    O5 Na2 1_565 2.457(2) ?
    O6 Na2 1_665 2.4477(19) ?
    C9 O8 . 1.221(3) ?
    C9 O7 . 1.287(3) ?
    O7 H7 . 0.8596 ?
    O9 Na1 2_866 2.835(3) ?
    O9 H9A . 0.8516 ?
    O9 H9B . 0.8625 ?
    O10 Na1 2_766 2.498(2) ?
    O10 H10A . 0.8790 ?
    O10 H10B . 0.8816 ?
    O11 Na2 2_655 2.516(2) ?
    O11 H11A . 0.8872 ?
    O11 H11B . 0.8833 ?
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
    O9 Na1 O8 . . 81.23(8) ?
    O9 Na1 O10 . . 151.17(9) ?
    O8 Na1 O10 . . 99.80(8) ?
    O9 Na1 O1 . . 112.23(9) ?
    O8 Na1 O1 . . 120.07(7) ?
    O10 Na1 O1 . . 92.37(7) ?
    O9 Na1 O10 . 2_766 81.74(8) ?
    O8 Na1 O10 . 2_766 150.12(7) ?
    O10 Na1 O10 . 2_766 83.92(8) ?
    O1 Na1 O10 . 2_766 89.14(7) ?
    O9 Na1 N . . 119.02(8) ?
    O8 Na1 N . . 62.02(6) ?
    O10 Na1 N . . 85.55(8) ?
    O1 Na1 N . . 60.81(6) ?
    O10 Na1 N 2_766 . 147.64(7) ?
    O9 Na1 O9 . 2_866 80.93(8) ?
    O8 Na1 O9 . 2_866 70.80(7) ?
    O10 Na1 O9 . 2_866 72.45(7) ?
    O1 Na1 O9 . 2_866 163.26(7) ?
    O10 Na1 O9 2_766 2_866 82.40(7) ?
    N Na1 O9 . 2_866 123.02(7) ?
    O9 Na1 Na1 . 2_766 118.79(7) ?
    O8 Na1 Na1 . 2_766 134.81(8) ?
    O10 Na1 Na1 . 2_766 42.77(5) ?
    O1 Na1 Na1 . 2_766 90.98(6) ?
    O10 Na1 Na1 2_766 2_766 41.15(5) ?
    N Na1 Na1 . 2_766 121.70(7) ?
    O9 Na1 Na1 2_866 2_766 73.15(6) ?
    O9 Na1 Na1 . 2_866 45.17(6) ?
    O8 Na1 Na1 . 2_866 70.94(5) ?
    O10 Na1 Na1 . 2_866 107.58(7) ?
    O1 Na1 Na1 . 2_866 155.73(7) ?
    O10 Na1 Na1 2_766 2_866 79.63(5) ?
    N Na1 Na1 . 2_866 132.72(6) ?
    O9 Na1 Na1 2_866 2_866 35.76(5) ?
    Na1 Na1 Na1 2_766 2_866 94.41(5) ?
    O11 Na2 O5 . 2_765 80.18(7) ?
    O11 Na2 O6 . 1_445 82.71(7) ?
    O5 Na2 O6 2_765 1_445 150.56(7) ?
    O11 Na2 O5 . 1_545 161.10(7) ?
    O5 Na2 O5 2_765 1_545 80.98(7) ?
    O6 Na2 O5 1_445 1_545 113.75(7) ?
    O11 Na2 O4 . . 101.38(7) ?
    O5 Na2 O4 2_765 . 89.54(6) ?
    O6 Na2 O4 1_445 . 117.34(7) ?
    O5 Na2 O4 1_545 . 79.82(7) ?
    O11 Na2 O11 . 2_655 90.16(7) ?
    O5 Na2 O11 2_765 2_655 78.64(7) ?
    O6 Na2 O11 1_445 2_655 77.63(6) ?
    O5 Na2 O11 1_545 2_655 84.77(7) ?
    O4 Na2 O11 . 2_655 161.90(7) ?
    O11 Na2 O3 . . 117.19(7) ?
    O5 Na2 O3 2_765 . 134.97(6) ?
    O6 Na2 O3 1_445 . 74.36(6) ?
    O5 Na2 O3 1_545 . 77.80(7) ?
    O4 Na2 O3 . . 47.92(6) ?
    O11 Na2 O3 2_655 . 137.20(7) ?
    O11 Na2 C7 . . 113.48(7) ?
    O5 Na2 C7 2_765 . 110.79(7) ?
    O6 Na2 C7 1_445 . 97.96(7) ?
    O5 Na2 C7 1_545 . 74.82(7) ?
    O4 Na2 C7 . . 23.34(6) ?
    O11 Na2 C7 2_655 . 155.41(7) ?
    O3 Na2 C7 . . 24.93(6) ?
    O11 Na2 Na2 . 2_655 46.94(5) ?
    O5 Na2 Na2 2_765 2_655 74.89(5) ?
    O6 Na2 Na2 1_445 2_655 75.92(5) ?
    O5 Na2 Na2 1_545 2_655 125.55(7) ?
    O4 Na2 Na2 . 2_655 146.06(7) ?
    O11 Na2 Na2 2_655 2_655 43.23(5) ?
    O3 Na2 Na2 . 2_655 148.10(6) ?
    C7 Na2 Na2 . 2_655 159.59(7) ?
    O11 Na2 Na2 . 2_755 120.83(6) ?
    O5 Na2 Na2 2_765 2_755 40.67(5) ?
    O6 Na2 Na2 1_445 2_755 146.74(7) ?
    O5 Na2 Na2 1_545 2_755 40.31(4) ?
    O4 Na2 Na2 . 2_755 83.00(6) ?
    O11 Na2 Na2 2_655 2_755 79.10(6) ?
    O3 Na2 Na2 . 2_755 108.88(6) ?
    C7 Na2 Na2 . 2_755 93.42(6) ?
    Na2 Na2 Na2 2_655 2_755 102.29(5) ?
    C1 N C5 . . 122.15(19) ?
    C1 N Na1 . . 120.01(14) ?
    C5 N Na1 . . 116.33(15) ?
    N C1 C2 . . 121.20(19) ?
    N C1 C6 . . 110.34(19) ?
    C2 C1 C6 . . 128.5(2) ?
    C3 C2 C1 . . 116.0(2) ?
    C3 C2 C7 . . 114.6(2) ?
    C1 C2 C7 . . 129.44(19) ?
    C2 C3 C4 . . 123.8(2) ?
    C2 C3 H3A . . 118.1 ?
    C4 C3 H3A . . 118.1 ?
    C3 C4 C5 . . 116.01(19) ?
    C3 C4 C8 . . 114.27(19) ?
    C5 C4 C8 . . 129.72(19) ?
    N C5 C4 . . 120.8(2) ?
    N C5 C9 . . 111.11(19) ?
    C4 C5 C9 . . 128.05(19) ?
    O1 C6 O2 . . 122.8(2) ?
    O1 C6 C1 . . 118.3(2) ?
    O2 C6 C1 . . 118.9(2) ?
    C6 O1 Na1 . . 127.72(16) ?
    O4 C7 O3 . . 120.7(2) ?
    O4 C7 C2 . . 118.50(19) ?
    O3 C7 C2 . . 120.8(2) ?
    O4 C7 Na2 . . 52.54(11) ?
    O3 C7 Na2 . . 69.52(13) ?
    C2 C7 Na2 . . 164.48(15) ?
    C7 O3 Na2 . . 85.55(14) ?
    C7 O3 H3 . . 107.5 ?
    Na2 O3 H3 . . 160.1 ?
    C7 O4 Na2 . . 104.12(14) ?
    O5 C8 O6 . . 123.9(2) ?
    O5 C8 C4 . . 117.35(19) ?
    O6 C8 C4 . . 118.8(2) ?
    C8 O5 Na2 . 2_765 130.76(15) ?
    C8 O5 Na2 . 1_565 123.43(15) ?
    Na2 O5 Na2 2_765 1_565 99.02(7) ?
    C8 O6 Na2 . 1_665 128.80(14) ?
    O8 C9 O7 . . 121.0(2) ?
    O8 C9 C5 . . 118.5(2) ?
    O7 C9 C5 . . 120.5(2) ?
    C9 O7 H7 . . 112.8 ?
    C9 O8 Na1 . . 126.87(16) ?
    Na1 O9 Na1 . 2_866 99.07(8) ?
    Na1 O9 H9A . . 115.5 ?
    Na1 O9 H9A 2_866 . 104.4 ?
    Na1 O9 H9B . . 118.8 ?
    Na1 O9 H9B 2_866 . 120.3 ?
    H9A O9 H9B . . 98.8 ?
    Na1 O10 Na1 . 2_766 96.08(8) ?
    Na1 O10 H10A . . 112.2 ?
    Na1 O10 H10A 2_766 . 129.4 ?
    Na1 O10 H10B . . 116.3 ?
    Na1 O10 H10B 2_766 . 97.7 ?
    H10A O10 H10B . . 105.2 ?
    Na2 O11 Na2 . 2_655 89.84(7) ?
    Na2 O11 H11A . . 122.9 ?
    Na2 O11 H11A 2_655 . 121.8 ?
    Na2 O11 H11B . . 125.4 ?
    Na2 O11 H11B 2_655 . 100.3 ?
    H11A O11 H11B . . 96.5 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _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
    O3 H3 O2 . . 1_555 0.86 1.55 2.410 175 Y
    O7 H7 O6 . . 1_555 0.86 1.55 2.402 175 Y
    O9 H9A O1 . . 1_655 0.85 2.05 2.900 175 Y
    O9 H9B O1 . . 2_856 0.86 2.11 2.945 161 Y
    O10 H10A O2 . . 1_565 0.88 2.21 3.024 153 Y
    O10 H10B O8 . . 1_455 0.88 1.86 2.738 173 Y
    O11 H11A O4 . . 2_665 0.89 2.05 2.917 167 Y
    O11 H11B O4 . . 1_455 0.88 2.08 2.949 170 Y
