##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2011-06-23
_journal_date_accepted     2011-07-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      8
_journal_page_first     m1102
_journal_page_last     m1103
_journal_paper_category     QM
_journal_coeditor_code     PV2422
_publ_contact_author_name     'Dr Sohail Saeed'
_publ_contact_author_address
;
Department of Chemistry, Research Complex
Allama Iqbal Open University
Islamabad-44000, Pakistan
;
_publ_contact_author_email     'sohail262001@yahoo.com'
_publ_contact_author_fax     '092-51-925-0081'
_publ_contact_author_phone     '092-51-925-0081'
_publ_section_title
;\
catena-Poly[[diaquacalcium]bis[μ-2-(1,3-dioxoisoindolin-2-yl)\
acetato]-κ³O,O':O;κ³O:O,O']
;
loop_
    _publ_author_name
    _publ_author_address
    'Bhatti, Moazzam H.'
;
Department of Chemistry, Research Complex, Allama Iqbal Open University,
Islamabad 44000,
Pakistan
;
    'Yunus, Uzma'
;
Department of Chemistry, Research Complex, Allama Iqbal Open University,
Islamabad 44000,
Pakistan
;
    'Saeed, Sohail'
;
Department of Chemistry, Research Complex, Allama Iqbal Open University,
Islamabad 44000,
Pakistan
;
    'Shah, Syed Raza'
;
Department of Chemistry, Research Complex, Allama Iqbal Open University,
Islamabad 44000,
Pakistan
;
    'Wong, Wing-Tak'
;
Department of Chemistry
The University of Hong Kong
Pokfulam Road, Pokfulam,
Hong Kong SAR,
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[diaquacalcium]bis[μ-2-(1,3-dioxoisoindolin-2-
yl)acetato]-κ³O,O':O;κ³O:O,O']
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H16 Ca N2 O10'
_chemical_formula_sum     'C20 H16 Ca N2 O10'
_chemical_formula_iupac     '[Ca (C10 H6 N O4)2 (H2 O)2]'
_chemical_formula_weight     484.43
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
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     32.7520(10)
_cell_length_b     9.0435(3)
_cell_length_c     6.9753(3)
_cell_angle_alpha     90.00
_cell_angle_beta     99.020(2)
_cell_angle_gamma     90.00
_cell_volume     2040.48(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     12481
_cell_measurement_theta_min     2.34
_cell_measurement_theta_max     27.51
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.32
_exptl_crystal_density_diffrn     1.577
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1000
_exptl_absorpt_coefficient_mu     0.371
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2008a)'
_exptl_absorpt_correction_T_min     0.8841
_exptl_absorpt_correction_T_max     0.8904
_exptl_special_details     ?
_diffrn_ambient_temperature     296(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 APEXII CCD'
_diffrn_measurement_method     'ω and φ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12481
_diffrn_reflns_av_R_equivalents     0.0424
_diffrn_reflns_av_sigmaI/netI     0.0307
_diffrn_reflns_theta_min     2.34
_diffrn_reflns_theta_max     27.51
_diffrn_reflns_theta_full     27.51
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -42
_diffrn_reflns_limit_h_max     42
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -8
_diffrn_reflns_limit_l_max     9
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_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     2339
_reflns_number_gt     1847
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0526
_refine_ls_R_factor_gt     0.0364
_refine_ls_wR_factor_gt     0.0932
_refine_ls_wR_factor_ref     0.1018
_refine_ls_goodness_of_fit_ref     1.038
_refine_ls_restrained_S_all     1.037
_refine_ls_number_reflns     2339
_refine_ls_number_parameters     160
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0543P)²+0.9315P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.275
_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'
    'Ca' 'Ca' 0.2262 0.3064
                         '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     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008b)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008b)'
_computing_molecular_graphics     'Mercury (Macrae et al., 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008b)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ca Ca1 0.0000 0.12307(5) 0.2500 0.02944(16) Uani d S 1 2 . .
    O O1 0.03670(7) 0.0467(4) -0.0362(7) 0.0520(9) Uani d P 0.879(12) 1 . 1
    O O1B 0.0322(5) 0.084(2) -0.126(5) 0.0520(9) Uani d P 0.121(12) 1 . 2
    O O2 0.07083(4) 0.19128(16) 0.1763(2) 0.0468(4) Uani d . 1 1 . .
    O O3 0.18731(4) 0.15606(15) 0.0563(2) 0.0509(4) Uani d . 1 1 . .
    O O4 0.07509(4) 0.44337(16) -0.1576(2) 0.0471(4) Uani d . 1 1 . .
    O O5 0.02298(6) 0.3258(2) 0.4645(3) 0.0691(5) Uani d D 1 1 . .
    H H5A 0.0399(7) 0.384(3) 0.433(4) 0.104 Uiso d D 1 1 . .
    H H5B 0.0228(10) 0.337(4) 0.5810(11) 0.104 Uiso d D 1 1 . .
    N N1 0.12562(4) 0.27067(16) -0.0647(2) 0.0338(3) Uani d . 1 1 . .
    C C1 0.06666(5) 0.12894(18) 0.0183(3) 0.0341(4) Uani d . 1 1 . .
    C C2 0.09973(6) 0.1420(2) -0.1122(3) 0.0387(4) Uani d . 1 1 . .
    H H2A 0.1168 0.0539 -0.0985 0.046 Uiso calc R 1 1 . .
    H H2B 0.0865 0.1484 -0.2465 0.046 Uiso calc R 1 1 . .
    C C3 0.16724(5) 0.2673(2) 0.0189(3) 0.0343(4) Uani d . 1 1 . .
    C C4 0.17993(5) 0.4252(2) 0.0462(3) 0.0320(4) Uani d . 1 1 . .
    C C5 0.21772(6) 0.4866(2) 0.1170(3) 0.0391(4) Uani d . 1 1 . .
    H H5 0.2407 0.4280 0.1583 0.047 Uiso calc R 1 1 . .
    C C6 0.22000(6) 0.6402(2) 0.1243(3) 0.0438(5) Uani d . 1 1 . .
    H H6 0.2450 0.6852 0.1737 0.053 Uiso calc R 1 1 . .
    C C7 0.18598(6) 0.7274(2) 0.0598(3) 0.0436(5) Uani d . 1 1 . .
    H H7 0.1886 0.8298 0.0661 0.052 Uiso calc R 1 1 . .
    C C8 0.14793(6) 0.6653(2) -0.0144(3) 0.0380(4) Uani d . 1 1 . .
    H H8 0.1251 0.7237 -0.0596 0.046 Uiso calc R 1 1 . .
    C C9 0.14567(5) 0.5126(2) -0.0178(2) 0.0311(4) Uani d . 1 1 . .
    C C10 0.11039(5) 0.41339(19) -0.0884(3) 0.0331(4) Uani d . 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Ca1 0.0250(2) 0.0241(2) 0.0391(3) 0.000 0.00463(19) 0.000
    O1 0.0402(9) 0.0575(14) 0.062(2) -0.0247(9) 0.0201(11) -0.0249(15)
    O1B 0.0402(9) 0.0575(14) 0.062(2) -0.0247(9) 0.0201(11) -0.0249(15)
    O2 0.0444(8) 0.0546(9) 0.0438(8) -0.0091(7) 0.0146(6) -0.0066(7)
    O3 0.0449(8) 0.0355(7) 0.0711(11) 0.0061(6) 0.0050(7) 0.0046(7)
    O4 0.0340(7) 0.0455(8) 0.0583(10) -0.0011(6) -0.0033(6) 0.0005(7)
    O5 0.0810(13) 0.0671(11) 0.0618(11) -0.0256(9) 0.0189(10) -0.0254(10)
    N1 0.0300(7) 0.0278(7) 0.0450(9) -0.0056(6) 0.0102(6) -0.0018(6)
    C1 0.0289(8) 0.0235(8) 0.0510(12) -0.0035(6) 0.0093(8) -0.0023(8)
    C2 0.0388(10) 0.0311(9) 0.0486(11) -0.0100(7) 0.0138(8) -0.0081(8)
    C3 0.0325(9) 0.0339(9) 0.0379(10) -0.0019(7) 0.0102(8) 0.0029(8)
    C4 0.0327(9) 0.0353(9) 0.0292(9) -0.0053(7) 0.0082(7) 0.0017(7)
    C5 0.0344(9) 0.0444(10) 0.0376(10) -0.0056(8) 0.0033(8) 0.0028(9)
    C6 0.0440(11) 0.0475(11) 0.0396(11) -0.0193(9) 0.0052(9) -0.0022(9)
    C7 0.0582(12) 0.0322(9) 0.0413(11) -0.0149(9) 0.0107(10) -0.0021(8)
    C8 0.0477(11) 0.0311(9) 0.0357(10) -0.0010(8) 0.0076(8) 0.0024(8)
    C9 0.0334(9) 0.0322(9) 0.0283(9) -0.0058(7) 0.0069(7) 0.0000(7)
    C10 0.0329(9) 0.0326(9) 0.0344(10) -0.0032(7) 0.0072(7) 0.0005(7)
_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
    Ca1 O1B 5 2.258(15) ?
    Ca1 O1B 6_556 2.258(15) ?
    Ca1 O1 5 2.338(2) ?
    Ca1 O1 6_556 2.338(2) ?
    Ca1 O5 . 2.4111(16) ?
    Ca1 O5 2 2.4111(16) ?
    Ca1 O2 . 2.5298(13) ?
    Ca1 O2 2 2.5298(13) ?
    Ca1 O1 2 2.581(3) ?
    Ca1 O1 . 2.581(3) ?
    Ca1 O1B . 2.99(3) ?
    Ca1 O1B 2 2.99(3) ?
    O1 C1 . 1.242(2) ?
    O1 Ca1 5 2.338(2) ?
    O1B C1 . 1.45(2) ?
    O1B Ca1 5 2.258(15) ?
    O2 C1 . 1.226(2) ?
    O3 C3 . 1.207(2) ?
    O4 C10 . 1.212(2) ?
    O5 H5A . 0.8200(10) ?
    O5 H5B . 0.8199(10) ?
    N1 C10 . 1.384(2) ?
    N1 C3 . 1.396(2) ?
    N1 C2 . 1.447(2) ?
    C1 C2 . 1.525(3) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 C4 . 1.492(2) ?
    C4 C5 . 1.375(2) ?
    C4 C9 . 1.388(2) ?
    C5 C6 . 1.391(3) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.382(3) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.391(3) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.383(3) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.485(2) ?
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
    O1B Ca1 O1B 5 6_556 67.6(16) ?
    O1B Ca1 O1 5 5 17.6(8) ?
    O1B Ca1 O1 6_556 5 82.0(9) ?
    O1B Ca1 O1 5 6_556 82.0(9) ?
    O1B Ca1 O1 6_556 6_556 17.6(8) ?
    O1 Ca1 O1 5 6_556 97.9(3) ?
    O1B Ca1 O5 5 . 162.2(7) ?
    O1B Ca1 O5 6_556 . 108.2(9) ?
    O1 Ca1 O5 5 . 167.07(8) ?
    O1 Ca1 O5 6_556 . 91.40(14) ?
    O1B Ca1 O5 5 2 108.2(9) ?
    O1B Ca1 O5 6_556 2 162.2(7) ?
    O1 Ca1 O5 5 2 91.40(14) ?
    O1 Ca1 O5 6_556 2 167.07(8) ?
    O5 Ca1 O5 . 2 80.99(11) ?
    O1B Ca1 O2 5 . 120.8(5) ?
    O1B Ca1 O2 6_556 . 83.9(4) ?
    O1 Ca1 O2 5 . 115.25(7) ?
    O1 Ca1 O2 6_556 . 83.90(6) ?
    O5 Ca1 O2 . . 74.56(6) ?
    O5 Ca1 O2 2 . 84.00(6) ?
    O1B Ca1 O2 5 2 83.9(4) ?
    O1B Ca1 O2 6_556 2 120.8(5) ?
    O1 Ca1 O2 5 2 83.90(6) ?
    O1 Ca1 O2 6_556 2 115.25(7) ?
    O5 Ca1 O2 . 2 84.00(6) ?
    O5 Ca1 O2 2 2 74.56(6) ?
    O2 Ca1 O2 . 2 151.77(7) ?
    O1B Ca1 O1 5 2 80.2(6) ?
    O1B Ca1 O1 6_556 2 74.1(6) ?
    O1 Ca1 O1 5 2 93.58(5) ?
    O1 Ca1 O1 6_556 2 65.54(8) ?
    O5 Ca1 O1 . 2 82.03(12) ?
    O5 Ca1 O1 2 2 123.06(6) ?
    O2 Ca1 O1 . 2 140.87(9) ?
    O2 Ca1 O1 2 2 49.82(5) ?
    O1B Ca1 O1 5 . 74.1(6) ?
    O1B Ca1 O1 6_556 . 80.2(6) ?
    O1 Ca1 O1 5 . 65.54(8) ?
    O1 Ca1 O1 6_556 . 93.58(5) ?
    O5 Ca1 O1 . . 123.06(6) ?
    O5 Ca1 O1 2 . 82.03(12) ?
    O2 Ca1 O1 . . 49.82(5) ?
    O2 Ca1 O1 2 . 140.87(9) ?
    O1 Ca1 O1 2 . 148.96(18) ?
    O1B Ca1 O1B 5 . 76.9(9) ?
    O1B Ca1 O1B 6_556 . 91.8(5) ?
    O1 Ca1 O1B 5 . 65.2(3) ?
    O1 Ca1 O1B 6_556 . 105.4(5) ?
    O5 Ca1 O1B . . 120.9(3) ?
    O5 Ca1 O1B 2 . 70.4(6) ?
    O2 Ca1 O1B . . 52.5(3) ?
    O2 Ca1 O1B 2 . 131.8(5) ?
    O1 Ca1 O1B 2 . 156.4(4) ?
    O1 Ca1 O1B . . 11.8(5) ?
    O1B Ca1 O1B 5 2 91.8(5) ?
    O1B Ca1 O1B 6_556 2 76.9(9) ?
    O1 Ca1 O1B 5 2 105.4(5) ?
    O1 Ca1 O1B 6_556 2 65.2(3) ?
    O5 Ca1 O1B . 2 70.4(6) ?
    O5 Ca1 O1B 2 2 120.9(3) ?
    O2 Ca1 O1B . 2 131.8(5) ?
    O2 Ca1 O1B 2 2 52.5(3) ?
    O1 Ca1 O1B 2 2 11.8(5) ?
    O1 Ca1 O1B . 2 156.4(4) ?
    O1B Ca1 O1B . 2 166.6(9) ?
    C1 O1 Ca1 . 5 153.0(2) ?
    C1 O1 Ca1 . . 92.55(18) ?
    Ca1 O1 Ca1 5 . 114.46(8) ?
    C1 O1B Ca1 . 5 139.9(19) ?
    C1 O1B Ca1 . . 72.8(11) ?
    Ca1 O1B Ca1 5 . 103.1(9) ?
    C1 O2 Ca1 . . 95.40(11) ?
    Ca1 O5 H5A . . 119(2) ?
    Ca1 O5 H5B . . 131(2) ?
    H5A O5 H5B . . 107(3) ?
    C10 N1 C3 . . 112.36(14) ?
    C10 N1 C2 . . 122.35(15) ?
    C3 N1 C2 . . 125.20(15) ?
    O2 C1 O1 . . 121.4(2) ?
    O2 C1 O1B . . 135.8(8) ?
    O2 C1 C2 . . 120.75(15) ?
    O1 C1 C2 . . 117.7(2) ?
    O1B C1 C2 . . 99.1(10) ?
    O2 C1 Ca1 . . 59.82(10) ?
    O1 C1 Ca1 . . 62.24(17) ?
    O1B C1 Ca1 . . 78.9(9) ?
    C2 C1 Ca1 . . 175.44(13) ?
    N1 C2 C1 . . 111.80(15) ?
    N1 C2 H2A . . 109.3 ?
    C1 C2 H2A . . 109.3 ?
    N1 C2 H2B . . 109.3 ?
    C1 C2 H2B . . 109.3 ?
    H2A C2 H2B . . 107.9 ?
    O3 C3 N1 . . 124.85(17) ?
    O3 C3 C4 . . 129.69(17) ?
    N1 C3 C4 . . 105.46(14) ?
    C5 C4 C9 . . 121.49(17) ?
    C5 C4 C3 . . 130.51(17) ?
    C9 C4 C3 . . 107.99(14) ?
    C4 C5 C6 . . 117.14(18) ?
    C4 C5 H5 . . 121.4 ?
    C6 C5 H5 . . 121.4 ?
    C7 C6 C5 . . 121.47(17) ?
    C7 C6 H6 . . 119.3 ?
    C5 C6 H6 . . 119.3 ?
    C6 C7 C8 . . 121.36(18) ?
    C6 C7 H7 . . 119.3 ?
    C8 C7 H7 . . 119.3 ?
    C9 C8 C7 . . 116.88(18) ?
    C9 C8 H8 . . 121.6 ?
    C7 C8 H8 . . 121.6 ?
    C8 C9 C4 . . 121.64(16) ?
    C8 C9 C10 . . 130.22(17) ?
    C4 C9 C10 . . 108.11(15) ?
    O4 C10 N1 . . 124.03(16) ?
    O4 C10 C9 . . 129.90(17) ?
    N1 C10 C9 . . 106.06(14) ?
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
    O5 H5A O4 6_566 0.820(10)
                            2.095(6) 2.907(2) 171(3)
    O5 H5B O4 1_556 0.820(10)
                            2.49(2) 3.095(2) 131(2)
    C8 H8 O2 6_565 0.93 2.47 3.318(2) 151
