#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/03/2240335.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2240335
loop_
_publ_author_name
'Starosta, Wojciech'
'Leciejewicz, Janusz'
_publ_section_title
;
 Crystal structure of
 catena-poly[[[aqualithium(I)]-μ-pyrimidine-2-carboxylato-κ⁴N¹,O²:N³,O^2'^]
 hemihydrate]
;
_journal_coeditor_code           BG2542
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              76
_journal_page_last               78
_journal_paper_doi               10.1107/S2056989014026735
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Li (C5 H3 N2 O2) (H2 O1)], 0.5H2 O'
_chemical_formula_moiety         'C5 H5 Li N2 O3, 0.5H2 O'
_chemical_formula_sum            'C5 H6 Li N2 O3.5'
_chemical_formula_weight         157.06
_chemical_name_systematic
'catena-Poly[[[aqualithium(I)]-μ-pyrimidine-2-carboxylato-κ⁴N¹,O²:N³,O^2'^] hemihydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.771(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4965(5)
_cell_length_b                   12.8118(6)
_cell_length_c                   10.8810(4)
_cell_measurement_reflns_used    2423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6150
_cell_measurement_theta_min      4.3640
_cell_volume                     1393.45(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4922
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent CCD Xcalibur Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10782
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.160
_diffrn_reflns_theta_min         4.267
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2014), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.1739
_exptl_crystal_size_mid          0.0774
_exptl_crystal_size_min          0.0544
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                3736
_reflns_number_total             5237
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2542sup1.cf
_cod_data_source_block           I
_cod_database_code               2240335
_cod_database_fobs_code          2240335
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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_occupancy
Li Li1 0.5210(11) 0.0381(10) 0.3508(8) 0.054(3) Uani d 1
Li Li2 0.5170(10) -0.0392(9) -0.1441(8) 0.046(2) Uani d 1
Li Li3 0.0814(10) 0.2948(9) 0.8783(8) 0.047(2) Uani d 1
Li Li4 0.0921(9) 0.2019(9) 0.3830(7) 0.043(2) Uani d 1
C C12 0.4379(6) 0.0069(5) 0.0797(5) 0.0384(12) Uani d 1
C C14 0.2428(6) 0.0067(6) -0.0846(6) 0.0529(15) Uani d 1
H H14 0.1963 0.0069 -0.1723 0.064 Uiso calc 1
C C15 0.1725(7) 0.0078(6) 0.0028(6) 0.0530(16) Uani d 1
H H15 0.0795 0.0100 -0.0239 0.064 Uiso calc 1
C C16 0.2446(6) 0.0055(6) 0.1314(6) 0.0489(15) Uani d 1
H H16 0.1994 0.0029 0.1927 0.059 Uiso calc 1
C C17 0.5892(6) 0.0064(5) 0.1248(5) 0.0378(13) Uani d 1
C C22 0.5980(6) -0.0002(5) 0.6247(5) 0.0370(12) Uani d 1
C C24 0.7913(7) 0.0111(6) 0.5742(6) 0.0537(16) Uani d 1
H H24 0.8369 0.0147 0.5132 0.064 Uiso calc 1
C C25 0.8632(7) 0.0101(6) 0.7026(6) 0.0569(16) Uani d 1
H H25 0.9561 0.0141 0.7299 0.068 Uiso calc 1
C C26 0.7921(6) 0.0029(6) 0.7891(5) 0.0503(15) Uani d 1
H H26 0.8387 0.0013 0.8768 0.060 Uiso calc 1
C C27 0.4461(6) -0.0097(5) 0.5817(5) 0.0392(14) Uani d 1
C C32 0.1661(6) 0.2465(4) 0.6557(5) 0.0380(12) Uani d 1
C C34 0.3599(7) 0.2476(7) 0.6072(6) 0.0625(19) Uani d 1
H H34 0.4067 0.2477 0.5471 0.075 Uiso calc 1
C C35 0.4314(7) 0.2511(7) 0.7353(6) 0.0598(18) Uani d 1
H H35 0.5244 0.2529 0.7632 0.072 Uiso calc 1
C C36 0.3584(6) 0.2519(6) 0.8201(5) 0.0530(15) Uani d 1
H H36 0.4038 0.2534 0.9081 0.064 Uiso calc 1
C C37 0.0137(7) 0.2451(5) 0.6084(5) 0.0410(14) Uani d 1
C C42 0.0088(6) 0.2435(5) 1.1091(5) 0.0365(13) Uani d 1
C C44 -0.1857(6) 0.2422(5) 0.9473(5) 0.0472(14) Uani d 1
H H44 -0.2328 0.2457 0.8598 0.057 Uiso calc 1
C C45 -0.2559(7) 0.2292(6) 1.0347(7) 0.0531(16) Uani d 1
H H45 -0.3487 0.2239 1.0082 0.064 Uiso calc 1
C C46 -0.1812(7) 0.2244(6) 1.1641(6) 0.0484(16) Uani d 1
H H46 -0.2253 0.2164 1.2259 0.058 Uiso calc 1
C C47 0.1617(6) 0.2510(5) 1.1531(5) 0.0380(13) Uani d 1
O O1 -0.3233(5) 0.2775(4) 0.5971(5) 0.0595(11) Uani d 1
H H11 -0.240(3) 0.263(5) 0.608(8) 0.071 Uiso d 1
H H12 -0.327(6) 0.3439(15) 0.586(8) 0.071 Uiso d 1
O O2 0.1225(5) 0.9356(4) 0.6054(4) 0.0590(12) Uani d 1
H H21 0.120(6) 0.8692(15) 0.593(8) 0.071 Uiso d 1
H H22 0.205(3) 0.952(5) 0.619(8) 0.071 Uiso d 1
O O11 0.6455(4) 0.0173(4) 0.2421(4) 0.0535(12) Uani d 1
O O12 0.6448(4) -0.0058(4) 0.0388(4) 0.0508(11) Uani d 1
O O13 0.5044(5) 0.1941(4) 0.3601(4) 0.0530(11) Uani d 1
H H131 0.431(3) 0.225(5) 0.3553(17) 0.064 Uiso d 1
H H132 0.563(4) 0.226(5) 0.422(5) 0.064 Uiso d 1
O O21 0.3915(5) -0.0202(4) 0.6665(4) 0.0539(13) Uani d 1
O O22 0.3905(4) -0.0051(4) 0.4616(4) 0.0513(11) Uani d 1
O O23 0.5207(4) -0.1946(4) -0.1316(4) 0.0498(11) Uani d 1
H H231 0.6051(18) -0.207(6) -0.113(5) 0.060 Uiso d 1
H H232 0.487(5) -0.225(5) -0.205(4) 0.060 Uiso d 1
O O31 -0.0433(4) 0.2566(4) 0.6921(4) 0.0510(11) Uani d 1
O O32 -0.0389(4) 0.2317(4) 0.4901(4) 0.0514(11) Uani d 1
O O33 0.0834(5) 0.4508(4) 0.8678(4) 0.0516(12) Uani d 1
H H331 0.166(2) 0.471(5) 0.889(6) 0.062 Uiso d 1
H H332 0.043(5) 0.495(4) 0.811(5) 0.062 Uiso d 1
O O41 0.2199(4) 0.2372(4) 1.2700(3) 0.0458(11) Uani d 1
O O42 0.2119(4) 0.2694(4) 1.0654(4) 0.0468(10) Uani d 1
O O43 0.1100(4) 0.0457(4) 0.3826(4) 0.0518(11) Uani d 1
H H431 0.1952(16) 0.038(6) 0.410(6) 0.062 Uiso d 1
H H432 0.082(5) 0.007(5) 0.434(5) 0.062 Uiso d 1
N N11 0.3768(5) 0.0070(5) 0.1701(4) 0.0422(12) Uani d 1
N N13 0.3764(5) 0.0054(4) -0.0470(4) 0.0439(11) Uani d 1
N N21 0.6594(5) -0.0019(4) 0.7526(4) 0.0445(11) Uani d 1
N N23 0.6582(5) 0.0071(5) 0.5341(4) 0.0476(12) Uani d 1
N N31 0.2263(5) 0.2508(4) 0.7826(4) 0.0429(11) Uani d 1
N N33 0.2279(5) 0.2440(5) 0.5641(5) 0.0505(13) Uani d 1
N N41 -0.0494(5) 0.2310(4) 1.2018(4) 0.0429(12) Uani d 1
N N43 -0.0532(5) 0.2498(4) 0.9838(4) 0.0423(11) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
O13 Li1 O11 . . 103.9(5)
O13 Li1 N23 . . 100.6(5)
O11 Li1 N23 . . 98.7(5)
O13 Li1 N11 . . 100.7(5)
O11 Li1 N11 . . 80.8(4)
N23 Li1 N11 . . 158.2(7)
O13 Li1 O22 . . 98.5(5)
O11 Li1 O22 . . 157.6(7)
N23 Li1 O22 . . 77.9(3)
N11 Li1 O22 . . 94.3(5)
O23 Li2 O12 . . 98.4(5)
O23 Li2 O21 . 1_554 100.1(5)
O12 Li2 O21 . 1_554 161.4(7)
O23 Li2 N13 . . 103.6(5)
O12 Li2 N13 . . 79.2(3)
O21 Li2 N13 1_554 . 97.7(4)
O23 Li2 N21 . 1_554 104.6(5)
O12 Li2 N21 . 1_554 96.0(4)
O21 Li2 N21 1_554 1_554 78.0(3)
N13 Li2 N21 . 1_554 151.8(6)
O33 Li3 O31 . . 101.0(5)
O33 Li3 O42 . . 101.2(5)
O31 Li3 O42 . . 157.6(7)
O33 Li3 N43 . . 108.5(5)
O31 Li3 N43 . . 97.7(4)
O42 Li3 N43 . . 77.4(3)
O33 Li3 N31 . . 102.2(5)
O31 Li3 N31 . . 78.4(3)
O42 Li3 N31 . . 94.6(4)
N43 Li3 N31 . . 149.2(6)
O43 Li4 O32 . . 105.1(5)
O43 Li4 N41 . 1_554 102.4(5)
O32 Li4 N41 . 1_554 95.4(4)
O43 Li4 N33 . . 102.6(5)
O32 Li4 N33 . . 78.8(3)
N41 Li4 N33 1_554 . 155.0(7)
O43 Li4 O41 . 1_554 97.7(4)
O32 Li4 O41 . 1_554 157.1(6)
N41 Li4 O41 1_554 1_554 79.1(3)
N33 Li4 O41 . 1_554 96.9(4)
N11 C12 N13 . . 125.1(6)
N11 C12 C17 . . 117.2(5)
N13 C12 C17 . . 117.7(5)
N13 C14 C15 . . 121.7(5)
N13 C14 H14 . . 119.1
C15 C14 H14 . . 119.1
C14 C15 C16 . . 117.4(6)
C14 C15 H15 . . 121.3
C16 C15 H15 . . 121.3
N11 C16 C15 . . 121.6(5)
N11 C16 H16 . . 119.2
C15 C16 H16 . . 119.2
O11 C17 O12 . . 126.7(6)
O11 C17 C12 . . 117.2(5)
O12 C17 C12 . . 116.1(5)
N23 C22 N21 . . 125.7(5)
N23 C22 C27 . . 117.9(4)
N21 C22 C27 . . 116.4(4)
N23 C24 C25 . . 122.0(5)
N23 C24 H24 . . 119.0
C25 C24 H24 . . 119.0
C26 C25 C24 . . 117.0(6)
C26 C25 H25 . . 121.5
C24 C25 H25 . . 121.5
N21 C26 C25 . . 122.6(5)
N21 C26 H26 . . 118.7
C25 C26 H26 . . 118.7
O21 C27 O22 . . 127.4(6)
O21 C27 C22 . . 117.4(5)
O22 C27 C22 . . 115.2(5)
N31 C32 N33 . . 125.8(5)
N31 C32 C37 . . 117.9(5)
N33 C32 C37 . . 116.3(5)
N33 C34 C35 . . 123.6(5)
N33 C34 H34 . . 118.2
C35 C34 H34 . . 118.2
C34 C35 C36 . . 116.2(6)
C34 C35 H35 . . 121.9
C36 C35 H35 . . 121.9
N31 C36 C35 . . 122.9(5)
N31 C36 H36 . . 118.6
C35 C36 H36 . . 118.6
O31 C37 O32 . . 127.7(6)
O31 C37 C32 . . 116.3(5)
O32 C37 C32 . . 116.0(5)
N43 C42 N41 . . 126.2(6)
N43 C42 C47 . . 117.3(5)
N41 C42 C47 . . 116.6(5)
N43 C44 C45 . . 122.2(5)
N43 C44 H44 . . 118.9
C45 C44 H44 . . 118.9
C44 C45 C46 . . 116.8(6)
C44 C45 H45 . . 121.6
C46 C45 H45 . . 121.6
N41 C46 C45 . . 121.7(6)
N41 C46 H46 . . 119.1
C45 C46 H46 . . 119.1
O42 C47 O41 . . 128.3(6)
O42 C47 C42 . . 114.8(5)
O41 C47 C42 . . 116.8(5)
H11 O1 H12 . . 104(2)
H21 O2 H22 . . 104(2)
C17 O11 Li1 . . 115.2(5)
C17 O12 Li2 . . 115.4(5)
Li1 O13 H131 . . 123(4)
Li1 O13 H132 . . 117(4)
H131 O13 H132 . . 104(2)
C27 O21 Li2 . 1_556 116.9(5)
C27 O22 Li1 . . 114.9(5)
Li2 O23 H231 . . 101(5)
Li2 O23 H232 . . 113(5)
H231 O23 H232 . . 104(2)
C37 O31 Li3 . . 115.8(5)
C37 O32 Li4 . . 116.1(5)
Li3 O33 H331 . . 108(4)
Li3 O33 H332 . . 134(5)
H331 O33 H332 . . 104(2)
C47 O41 Li4 . 1_556 115.0(5)
C47 O42 Li3 . . 117.9(4)
Li4 O43 H431 . . 102(5)
Li4 O43 H432 . . 121(5)
H431 O43 H432 . . 103(2)
C16 N11 C12 . . 117.5(5)
C16 N11 Li1 . . 132.9(5)
C12 N11 Li1 . . 108.5(5)
C12 N13 C14 . . 116.6(5)
C12 N13 Li2 . . 109.0(5)
C14 N13 Li2 . . 132.1(5)
C26 N21 C22 . . 115.9(5)
C26 N21 Li2 . 1_556 132.6(4)
C22 N21 Li2 . 1_556 110.5(5)
C24 N23 C22 . . 116.7(5)
C24 N23 Li1 . . 130.3(5)
C22 N23 Li1 . . 111.9(5)
C36 N31 C32 . . 116.2(5)
C36 N31 Li3 . . 132.4(4)
C32 N31 Li3 . . 109.2(4)
C34 N33 C32 . . 115.3(5)
C34 N33 Li4 . . 132.3(5)
C32 N33 Li4 . . 110.9(4)
C46 N41 C42 . . 116.7(5)
C46 N41 Li4 . 1_556 130.7(5)
C42 N41 Li4 . 1_556 111.9(5)
C42 N43 C44 . . 116.5(5)
C42 N43 Li3 . . 111.7(5)
C44 N43 Li3 . . 131.1(4)
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
Li1 O13 . 2.012(14) y
Li1 O11 . 2.030(10) y
Li1 N23 . 2.111(11) y
Li1 N11 . 2.121(11) y
Li1 O22 . 2.154(10) y
Li2 O23 . 1.996(12) y
Li2 O12 . 2.077(10) y
Li2 O21 1_554 2.094(10) y
Li2 N13 . 2.138(9) y
Li2 N21 1_554 2.180(9) y
Li3 O33 . 2.002(13) y
Li3 O31 . 2.107(10) y
Li3 O42 . 2.103(10) y
Li3 N43 . 2.154(9) y
Li3 N31 . 2.164(9) y
Li4 O43 . 2.010(12) y
Li4 O32 . 2.092(9) y
Li4 N41 1_554 2.107(10) y
Li4 N33 . 2.120(10) y
Li4 O41 1_554 2.126(9) y
C12 N11 . 1.327(8) ?
C12 N13 . 1.332(7) ?
C12 C17 . 1.512(8) ?
C14 N13 . 1.336(8) ?
C14 C15 . 1.370(9) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.372(9) ?
C15 H15 . 0.9300 ?
C16 N11 . 1.322(8) ?
C16 H16 . 0.9300 ?
C17 O11 . 1.240(7) ?
C17 O12 . 1.255(7) ?
C22 N23 . 1.327(7) ?
C22 N21 . 1.343(7) ?
C22 C27 . 1.523(8) ?
C24 N23 . 1.332(8) ?
C24 C25 . 1.371(9) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.371(9) ?
C25 H25 . 0.9300 ?
C26 N21 . 1.328(8) ?
C26 H26 . 0.9300 ?
C27 O21 . 1.233(7) ?
C27 O22 . 1.260(7) ?
C32 N31 . 1.333(7) ?
C32 N33 . 1.345(7) ?
C32 C37 . 1.524(9) ?
C34 N33 . 1.321(9) ?
C34 C35 . 1.368(9) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.367(9) ?
C35 H35 . 0.9300 ?
C36 N31 . 1.321(8) ?
C36 H36 . 0.9300 ?
C37 O31 . 1.242(8) ?
C37 O32 . 1.248(7) ?
C42 N43 . 1.322(7) ?
C42 N41 . 1.339(8) ?
C42 C47 . 1.531(8) ?
C44 N43 . 1.328(8) ?
C44 C45 . 1.379(9) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.389(9) ?
C45 H45 . 0.9300 ?
C46 N41 . 1.321(8) ?
C46 H46 . 0.9300 ?
C47 O42 . 1.246(7) ?
C47 O41 . 1.244(7) ?
O1 H11 . 0.861(15) ?
O1 H12 . 0.859(15) ?
O2 H21 . 0.861(15) ?
O2 H22 . 0.857(15) ?
O13 H131 . 0.857(14) ?
O13 H132 . 0.864(15) ?
O21 Li2 1_556 2.094(10) ?
O23 H231 . 0.861(14) ?
O23 H232 . 0.857(15) ?
O33 H331 . 0.863(15) ?
O33 H332 . 0.854(15) ?
O41 Li4 1_556 2.126(9) ?
O43 H431 . 0.858(15) ?
O43 H432 . 0.862(14) ?
N21 Li2 1_556 2.180(9) ?
N41 Li4 1_556 2.107(10) ?
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
O1 H11 O31 . 0.861(15) 1.99(3) 2.814(7) 159(8)
O1 H12 O22 2_556 0.859(15) 2.06(2) 2.897(8) 164(6)
O2 H21 O32 2_556 0.861(15) 2.04(3) 2.849(7) 155(7)
O2 H22 O21 1_565 0.857(15) 1.902(18) 2.755(7) 174(8)
O13 H131 O41 1_554 0.857(14) 2.13(3) 2.898(6) 149(4)
O13 H132 O1 1_655 0.864(15) 2.02(3) 2.867(6) 165(7)
O23 H232 O13 2_645 0.857(15) 2.01(3) 2.807(6) 154(5)
O33 H331 O12 2_656 0.863(15) 1.925(17) 2.777(7) 169(6)
O33 H332 O43 2_556 0.854(15) 2.31(3) 3.106(6) 154(6)
O43 H431 O22 . 0.858(15) 2.03(2) 2.879(6) 170(7)
O43 H432 O2 1_545 0.862(14) 2.00(4) 2.773(6) 148(5)
O23 H231 O42 2_646 0.861(14) 1.855(15) 2.715(6) 177(5)
