##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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 2.0.1.  #
#                                                                            #
# 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                #
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##############################################################################
data_LaGLUT
_audit_creation_method     'manual editing of file generated by SHELXL-97'
_journal_date_recd_electronic     2000-01-21
_journal_date_accepted     2000-04-05
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_issue      7
_journal_page_first     789
_journal_page_last     792
_journal_paper_category     FM
_publ_contact_author_name     'Henrik Birkedal'
_publ_contact_author_address
; Institute of Crystallography
  University of Lausanne
  BSP, Dorigny
  CH-1015 Lausanne
  Switzerland
;
_publ_contact_author_email     'Henrik.Birkedal@ic.unil.ch'
_publ_contact_author_fax     '41 21 6923605'
_publ_contact_author_phone     '41 21 6923777'
_publ_section_title
;
Polymeric aqua(glutarato)(hydrogenglutarato)lanthanum(III) monohydrate
;
_publ_section_title_footnote     ?
loop_
    _publ_author_name
    _publ_author_address
    'Benmerad, Belkacem'
; Laboratoire de Cristallographie Appliquée
  Institut de Chimie
  USTHB
  BP 32, El-Alia
  16111 Bab-Ezzouar  Alger
  Algeria
;
    'Guehria-Laidoudi, Achoura'
; Laboratoire de Cristallographie Appliquée
  Institut de Chimie
  USTHB
  BP 32, El-Alia
  16111 Bab-Ezzouar  Alger
  Algeria
;
    'Balegroune, Fadila'
; Laboratoire de Cristallographie Appliquée
  Institut de Chimie
  USTHB
  BP 32, El-Alia
  16111 Bab-Ezzouar  Alger
  Algeria
;
    'Birkedal, Henrik'
; Institute of Crystallography
  University of Lausanne
  BSP, Dorigny
  CH-1015 Lausanne
  Switzerland
;
    'Chapuis, Gervais'
; Institute of Crystallography
  University of Lausanne
  BSP, Dorigny
  CH-1015 Lausanne
  Switzerland
;
_publ_section_synopsis
;
[La(C₅H₇O₄)(C₅H₆O₄)(H₂O)]^.^H₂O forms a
coordination-polymeric structure. Layers, containing helices of one-edge
sharing LaO₉(H₂O) polyhedra and glutarates, are connected by hydrogen
glutarate. Open channels accomodate a water molecule. Four
bridging-chelatin glutarate, three polyunidentate hydrogen glutarate and
one water molecule are bonded to lanthanum.
;
data_I
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H15 La O9 , H2 O'
_chemical_formula_sum     'C10 H17 La O10'
_chemical_formula_iupac     '[Ln (C5 H7 O4 )(C5 H6 O4 )(H2 O)], H2 O'
_chemical_formula_weight     436.15
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     16.4027(6)
_cell_length_b     8.76805(19)
_cell_length_c     19.5576(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2812.76(13)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     10492
_cell_measurement_theta_min     3.56
_cell_measurement_theta_max     27.72
_cell_measurement_temperature     293(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     colourless
_exptl_crystal_size_max      .27
_exptl_crystal_size_mid      .07
_exptl_crystal_size_min      .03
_exptl_crystal_density_diffrn     2.060
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1712
_exptl_absorpt_coefficient_mu     3.088
_exptl_absorpt_correction_type     Gaussian
_exptl_absorpt_process_details     'XPREP (Siemens 1996a)'
_exptl_absorpt_correction_T_min      .57627
_exptl_absorpt_correction_T_max      .90550
_exptl_special_details
;
 XPREP (Siemens 1996b)
Data were collected with a CCD camera in about 27 h. Possible
crystal decay was tested by comparing the intensity of two identical
frames measured at the beginning and the end of the data
collection. They show the same intensity showing that no decay took
place.
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'KUMA CCD'
_diffrn_measurement_method     'Oscillation method, φ and ω'
_diffrn_detector_area_resol_mean     17.13
_diffrn_reflns_number     25012
_diffrn_reflns_av_R_equivalents      .0399
_diffrn_reflns_av_sigmaI/netI      .0238
_diffrn_reflns_theta_min     3.56
_diffrn_reflns_theta_max     27.72
_diffrn_reflns_theta_full     27.72
_diffrn_measured_fraction_theta_max      .906
_diffrn_measured_fraction_theta_full      .906
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_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 > 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     2992
_reflns_number_gt     2764
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0326
_refine_ls_R_factor_gt      .0280
_refine_ls_wR_factor_ref      .0494
_refine_ls_goodness_of_fit_ref     1.188
_refine_ls_restrained_S_all     1.187
_refine_ls_number_reflns     2992
_refine_ls_number_parameters     204
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                    'calc w = 1/[σ²(Fo²)+6.3345P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .002
_refine_ls_shift/su_mean      .000
_refine_diff_density_max     1.282
_refine_diff_density_min      -.711
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .00071(7)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'La' 'La'  -.2871 2.4523
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'KM4CCD (KUMA, 1999)'
_computing_cell_refinement     'KM4RED (KUMA, 1999)'
_computing_data_reduction
;
KM4RED and XPREP (Siemens 1996a)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP (Siemens 1996b)'
_computing_publication_material     ?
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
    La  .230754(11)  .760514(17)  .394496(7)  .01376(7) Uani d . 1 . . La
    O11  .23399(14) 1.0345(2)  .46554(10)  .0195(5) Uani d . 1 . . O
    O12  .17251(15)  .8376(2)  .51232(10)  .0239(5) Uani d . 1 . . O
    C11  .1999(2)  .9710(3)  .51675(14)  .0166(6) Uani d . 1 . . C
    C12  .1943(2) 1.0581(3)  .58343(14)  .0248(8) Uani d . 1 . . C
    H12A  .1489 1.1288  .5807  .030 Uiso calc R 1 . . H
    H12B  .2437 1.1177  .5892  .030 Uiso calc R 1 . . H
    C13  .1829(2)  .9571(4)  .64600(14)  .0246(8) Uani d . 1 . . C
    H13A  .2253  .8799  .6467  .030 Uiso calc R 1 . . H
    H13B  .1307  .9054  .6429  .030 Uiso calc R 1 . . H
    C14  .1862(2) 1.0485(3)  .71220(13)  .0195(7) Uani d . 1 . . C
    H14A  .2333 1.1153  .7108  .023 Uiso calc R 1 . . H
    H14B  .1379 1.1123  .7149  .023 Uiso calc R 1 . . H
    C15  .1910(2)  .9516(3)  .77637(14)  .0164(6) Uani d . 1 . . C
    O13  .21474(15) 1.0148(2)  .83168(10)  .0230(5) Uani d . 1 . . O
    O14  .17286(15)  .8126(2)  .77513(10)  .0253(5) Uani d . 1 . . O
    O21  .10546(15)  .9467(2)  .36388(11)  .0270(5) Uani d . 1 . . O
    O22  .14444(16) 1.1725(2)  .32364(12)  .0328(6) Uani d . 1 . . O
    C21  .1013(2) 1.0567(3)  .31993(17)  .0247(7) Uani d . 1 . . C
    C22  .0426(2) 1.0397(4)  .26031(18)  .0363(9) Uani d . 1 . . C
    H22A  .0101 1.1317  .2561  .044 Uiso calc R 1 . . H
    H22B  .0058  .9553  .2693  .044 Uiso calc R 1 . . H
    C23  .0878(2) 1.0109(4)  .19306(19)  .0365(9) Uani d . 1 . . C
    H23A  .1247 1.0952  .1845  .044 Uiso calc R 1 . . H
    H23B  .1203  .9191  .1976  .044 Uiso calc R 1 . . H
    C24  .0307(3)  .9933(4)  .1318(2)  .0440(11) Uani d . 1 . . C
    H24A  .0632  .9694  .0917  .053 Uiso calc R 1 . . H
    H24B  -.0052  .9074  .1401  .053 Uiso calc R 1 . . H
    C25  -.0206(2) 1.1311(4)  .11615(15)  .0240(7) Uani d . 1 . . C
    O23  -.08612(15) 1.1213(2)  .08452(11)  .0270(5) Uani d . 1 . . O
    O24  .00798(16) 1.2592(3)  .13830(13)  .0321(6) Uani d . 1 . . O
    H24  -.0278 1.3243  .1368  .048 Uiso calc R 1 . . H
    O1W  .36246(15)  .8280(3)  .46230(13)  .0309(6) Uani d D 1 . . O
    H1W1  .4029(13)  .773(3)  .463(2)  .046 Uiso d D 1 . . H
    H1W2  .3799(19)  .9119(18)  .451(2)  .046 Uiso d D 1 . . H
    O2W  .0009(2)  .8518(4)  .5362(2)  .0719(11) Uani d D 1 . . O
    H2W1  -.006(3)  .9436(14)  .541(3)  .108 Uiso d D 1 . . H
    H2W2  .0500(8)  .840(6)  .531(3)  .108 Uiso d D 1 . . 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
    La O11 . 2.776(2) yes
    La O12 . 2.584(2) yes
    La O11 8_655 2.4884(19) yes
    La O13 7_575 2.721(2) yes
    La O14 7_575 2.601(2) yes
    La O13 2_574 2.488(2) yes
    La O21 . 2.692(2) yes
    La O22 8_655 2.590(2) yes
    La O23 3_545 2.699(2) yes
    La O1W . 2.603(3) yes
    La C15 7_575 3.037(3) ?
    La C11 . 3.063(3) ?
    C11 O11 . 1.275(3) yes
    C11 O12 . 1.256(3) yes
    C11 C12 . 1.514(4) yes
    C12 C13 . 1.522(4) yes
    C12 H12A .  .9700 ?
    C12 H12B .  .9700 ?
    C13 C14 . 1.524(4) yes
    C13 H13A .  .9700 ?
    C13 H13B .  .9700 ?
    C14 C15 . 1.517(4) yes
    C14 H14A .  .9700 ?
    C14 H14B .  .9700 ?
    C15 O13 . 1.276(3) yes
    C15 O14 . 1.255(3) yes
    C15 La 7_576 3.037(3) ?
    O13 La 2_575 2.488(2) ?
    O13 La 7_576 2.721(2) ?
    O14 La 7_576 2.601(2) ?
    C21 O21 . 1.293(4) yes
    C21 O22 . 1.240(4) yes
    O22 La 8_665 2.590(2) ?
    C21 C22 . 1.520(5) yes
    C22 C23 . 1.531(5) yes
    C22 H22A .  .9700 ?
    C22 H22B .  .9700 ?
    C23 C24 . 1.528(5) yes
    C23 H23A .  .9700 ?
    C23 H23B .  .9700 ?
    C24 C25 . 1.504(5) yes
    C24 H24A .  .9700 ?
    C24 H24B .  .9700 ?
    C25 O23 . 1.242(4) yes
    C25 O24 . 1.292(4) yes
    O23 La 3 2.699(2) ?
    O24 H24 .  .8200 ?
    O1W H1W1 .  .821(5) ?
    O1W H1W2 .  .820(5) ?
    O2W H2W1 .  .818(5) ?
    O2W H2W2 .  .819(5) ?
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
    O11 La O12 . . 48.27(6) yes
    O11 La O11 . 8_655 113.91(7) yes
    O11 La O12 8_655 . 78.25(7) yes
    O11 La O13 . 7_575 174.60(7) ?
    O11 La O14 . 7_575 132.05(6) ?
    O11 La O13 . 2_574 63.57(6) ?
    O11 La O21 . . 66.49(7) ?
    O11 La O22 . 8_655 120.71(7) ?
    O11 La O23 . 3_545 109.40(7) ?
    O11 La O1W . . 62.12(7) ?
    O11 La O13 8_655 7_575 64.42(6) ?
    O11 La O14 8_655 7_575 112.94(6) ?
    O11 La O13 8_655 2_574 145.37(8) ?
    O11 La O21 8_655 . 141.68(7) ?
    O11 La O22 8_655 8_655 82.98(7) ?
    O11 La O23 8_655 3_545 76.07(7) ?
    O11 La O1W 8_655 . 72.76(7) ?
    O12 La O13 . 7_575 126.79(6) ?
    O12 La O14 . 7_575 136.88(8) ?
    O12 La O13 . 2_574 111.46(6) ?
    O12 La O21 . . 75.97(7) ?
    O12 La O22 . 8_655 147.91(8) ?
    O12 La O23 . 3_545 70.00(7) ?
    O12 La O1W . . 78.06(8) ?
    O13 La O14 7_575 7_575 48.76(6) yes
    O13 La O21 7_575 . 111.34(7) ?
    O13 La O22 7_575 8_655 64.56(7) ?
    O13 La O23 7_575 3_545 65.33(7) ?
    O13 La O1W 7_575 . 120.79(7) ?
    O13 La O13 7_575 2_574 120.95(8) yes
    O13 La O14 2_574 7_575 83.29(7) yes
    O13 La O21 2_574 . 71.59(7) ?
    O13 La O22 2_574 8_655 71.80(7) ?
    O13 La O23 2_574 3_545 138.50(7) ?
    O13 La O1W 2_574 . 76.90(7) ?
    O14 La O21 7_575 . 70.80(7) ?
    O14 La O22 7_575 8_655 74.62(8) ?
    O14 La O23 7_575 3_545 72.78(7) ?
    O14 La O1W 7_575 . 144.73(8) ?
    O21 La O22 . 8_655 131.69(7) yes
    O21 La O23 . 3_545 68.73(7) ?
    O21 La O1W . . 127.51(7) ?
    O22 La O23 8_655 3_545 129.89(7) ?
    O22 La O1W 8_655 . 71.60(8) ?
    O1W La O23 . 3_545 139.01(7) ?
    La O11 La 8_665 . 114.47(7) yes
    La O13 La 2_575 7_576 116.41(7) yes
    O13 La C15 2_574 7_575 100.76(7) ?
    O11 La C15 8_655 7_575 89.26(7) ?
    O12 La C15 . 7_575 139.38(8) ?
    O22 La C15 8_655 7_575 65.19(8) ?
    O14 La C15 7_575 7_575 24.16(7) ?
    O1W La C15 . 7_575 134.84(8) ?
    O21 La C15 . 7_575 92.19(8) ?
    O23 La C15 3_545 7_575 69.50(8) ?
    O13 La C15 7_575 7_575 24.84(7) ?
    O11 La C15 . 7_575 156.20(7) ?
    O13 La C11 2_574 . 88.14(7) ?
    O11 La C11 8_655 . 94.73(7) ?
    O12 La C11 . . 23.83(7) ?
    O22 La C11 8_655 . 136.71(8) ?
    O14 La C11 7_575 . 142.10(8) ?
    O1W La C11 . . 66.57(8) ?
    O21 La C11 . . 71.46(7) ?
    O23 La C11 3_545 . 90.50(8) ?
    O13 La C11 7_575 . 150.59(7) ?
    O11 La C11 . . 24.60(7) ?
    C15 La C11 7_575 . 158.05(9) ?
    C11 O11 La . 8_665 152.65(18) ?
    C11 O11 La . . 90.41(16) ?
    C11 O12 La . . 99.96(17) ?
    O12 C11 La . . 56.22(14) ?
    O11 C11 La . . 65.00(14) ?
    C12 C11 La . . 170.6(2) ?
    O12 C11 O11 . . 120.6(3) yes
    O12 C11 C12 . . 120.5(3) ?
    O11 C11 C12 . . 118.9(3) ?
    C11 C12 C13 . . 114.0(2) ?
    C11 C12 H12A . . 108.8 ?
    C13 C12 H12A . . 108.8 ?
    C11 C12 H12B . . 108.8 ?
    C13 C12 H12B . . 108.8 ?
    H12A C12 H12B . . 107.7 ?
    C12 C13 C14 . . 111.9(2) ?
    C12 C13 H13A . . 109.2 ?
    C14 C13 H13A . . 109.2 ?
    C12 C13 H13B . . 109.2 ?
    C14 C13 H13B . . 109.2 ?
    H13A C13 H13B . . 107.9 ?
    C13 C14 C15 . . 114.2(2) ?
    C15 C14 H14A . . 108.7 ?
    C13 C14 H14A . . 108.7 ?
    C15 C14 H14B . . 108.7 ?
    C13 C14 H14B . . 108.7 ?
    H14A C14 H14B . . 107.6 ?
    O14 C15 O13 . . 120.7(3) yes
    O14 C15 C14 . . 121.0(2) ?
    O13 C15 C14 . . 118.3(2) ?
    O14 C15 La . 7_576 58.04(14) ?
    O13 C15 La . 7_576 63.59(14) ?
    C14 C15 La . 7_576 169.5(2) ?
    C15 O13 La . 2_575 150.68(19) ?
    C15 O13 La . 7_576 91.57(16) ?
    C15 O14 La . 7_576 97.79(17) ?
    C21 O21 La . . 129.8(2) ?
    C21 O22 La . 8_665 136.6(2) ?
    O22 C21 O21 . . 122.8(3) yes
    O22 C21 C22 . . 119.1(3) ?
    O21 C21 C22 . . 118.0(3) ?
    C21 C22 C23 . . 111.6(3) ?
    C21 C22 H22A . . 109.3 ?
    C23 C22 H22A . . 109.3 ?
    C21 C22 H22B . . 109.3 ?
    C23 C22 H22B . . 109.3 ?
    H22A C22 H22B . . 108.0 ?
    C22 C23 C24 . . 113.2(3) ?
    C24 C23 H23A . . 108.9 ?
    C22 C23 H23A . . 108.9 ?
    C24 C23 H23B . . 108.9 ?
    C22 C23 H23B . . 108.9 ?
    H23A C23 H23B . . 107.7 ?
    C23 C24 C25 . . 114.9(3) ?
    C25 C24 H24A . . 108.5 ?
    C23 C24 H24A . . 108.5 ?
    C25 C24 H24B . . 108.5 ?
    C23 C24 H24B . . 108.5 ?
    H24A C24 H24B . . 107.5 ?
    O23 C25 O24 . . 122.8(3) yes
    O23 C25 C24 . . 122.0(3) ?
    O24 C25 C24 . . 115.2(3) ?
    C25 O23 La . 3 130.8(2) ?
    C25 O24 H24 . . 109.5 ?
    La O1W H1W1 . . 123(3) ?
    La O1W H1W2 . . 111(3) ?
    H1W1 O1W H1W2 . . 104.5(13) ?
    H2W1 O2W H2W2 . . 105.3(14) ?
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
    O11 C11 C12 C13 . . . . -158.3(3) yes
    O12 C11 C12 C13 . . . . 20.7(5) yes
    C11 C12 C13 C14 . . . . 174.3(3) yes
    C12 C13 C14 C15 . . . . -169.2(3) yes
    O13 C15 C14 C13 . . . . 162.2(3) yes
    O14 C15 C14 C13 . . . . -17.1(5) yes
    O11 C11 C15 O13 . . . . 9.9(5) yes
    O11 C11 C15 O14 . . . . -148.3(4) yes
    O12 C11 C15 O13 . . . . 165.5(4) yes
    O12 C11 C15 O14 . . . . 7.4(3) yes
    O21 C21 C22 C23 . . . . -107.7(4) yes
    O22 C21 C22 C23 . . . . 70.5(4) yes
    C21 C22 C23 C24 . . . . -179.9(3) yes
    C22 C23 C24 C25 . . . . 61.7(5) yes
    O23 C25 C24 C23 . . . . -156.1(4) yes
    O24 C25 C24 C23 . . . . 23.4(5) yes
    O21 C21 C25 O23 . . . . 49.8(5) yes
    O21 C21 C25 O24 . . . . 169.5(4) yes
    O22 C21 C25 O23 . . . . -138.5(4) yes
    O22 C21 C25 O24 . . . . -18.8(3) yes
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
    O1W H1W2 O23 6_656  .820(5) 2.040(7) 2.857(3) 174(4)
    O1W H1W1 O2W 4_566  .821(5) 1.944(7) 2.764(4) 178(3)
    O2W H2W1 O2W 5_576  .818(5) 2.35(4) 2.960(8) 132(5)
    O2W H2W2 O12 .  .819(5) 2.042(11) 2.856(4) 173(6)
    O24 H24 O21 3  .82 1.67 2.484(3) 175.7
