#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/45/2224534.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_2224534
loop_
_publ_author_name
'Wei, Dan-Yi'
'Zhang, Yan-Guang'
'Wang, Mei-Li'
'Zhu, Zhen-Ke'
_publ_section_title
;Poly[[tetraaquabis[μ₄-2,2'-(p-phenylenedioxy)diacetato][μ₂-2,2'-(p-phenylenedioxy)diacetato]dierbium(III)]
 hexahydrate]
;
_journal_coeditor_code           ZL2248
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1551
_journal_page_last               m1552
_journal_paper_doi               10.1107/S1600536809046613
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Er2 (C10 H8 O6)3 (H2 O1)4], 6H2 O'
_chemical_formula_moiety         'C30 H32 Er2 O22, 6(H2 O)'
_chemical_formula_sum            'C30 H44 Er2 O28'
_chemical_formula_weight         1187.17
_chemical_name_systematic
;
Poly[[tetraaquabis[μ₄-2,2'-(p-phenylenedioxy)diacetato][μ₂-
2,2'-(p-phenylenedioxy)diacetato]dierbium(III)] hexahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.46(3)
_cell_angle_beta                 95.28(3)
_cell_angle_gamma                106.69(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5993(17)
_cell_length_b                   9.6356(19)
_cell_length_c                   12.689(3)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.15
_cell_volume                     970.0(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9659
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.400
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.456
_refine_diff_density_min         -1.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0129P)²+0.5344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                4219
_reflns_number_total             4403
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2248.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224534
_cod_database_fobs_code          2224534
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er1 0.869905(13) 0.797688(12) -0.007667(8) 0.01362(4) Uani d . 1 . .
O O1 0.7733(2) 0.9698(2) 0.10577(15) 0.0238(4) Uani d . 1 . .
O O2 0.9134(2) 1.2049(2) 0.10636(14) 0.0220(4) Uani d . 1 . .
O O3 0.5844(2) 1.0620(2) 0.24732(14) 0.0230(4) Uani d . 1 . .
O O4 0.7484(3) 0.8777(2) 0.61490(15) 0.0307(5) Uani d . 1 . .
O O5 0.8979(2) 1.0035(2) 0.90125(13) 0.0189(4) Uani d . 1 . .
O O6 0.7683(3) 0.7795(2) 0.79481(15) 0.0295(5) Uani d . 1 . .
O O7 1.0417(2) 0.6690(2) 0.07609(14) 0.0224(4) Uani d . 1 . .
O O8 0.8399(2) 0.7140(2) 0.15645(15) 0.0239(4) Uani d . 1 . .
O O9 0.9096(3) 0.5949(3) 0.32042(15) 0.0267(5) Uani d . 1 . .
O O10 0.7747(2) 0.5361(2) -0.08718(17) 0.0293(5) Uani d . 1 . .
H H10D 0.8146 0.4726 -0.0746 0.044 Uiso d . 1 . .
H H10C 0.6899 0.4916 -0.1317 0.044 Uiso d . 1 . .
O O11 0.5849(3) 0.7150(3) -0.03432(19) 0.0386(6) Uani d . 1 . .
H H11D 0.5209 0.7517 -0.0033 0.058 Uiso d . 1 . .
H H11C 0.5269 0.6420 -0.0823 0.058 Uiso d . 1 . .
C C1 0.8034(3) 1.1075(3) 0.13378(19) 0.0173(5) Uani d . 1 . .
C C2 0.6953(4) 1.1713(3) 0.2068(2) 0.0235(6) Uani d . 1 . .
H H2B 0.7656 1.2496 0.2684 0.028 Uiso calc R 1 . .
H H2A 0.6324 1.2167 0.1655 0.028 Uiso calc R 1 . .
C C3 0.6421(3) 1.0209(3) 0.3382(2) 0.0211(6) Uani d . 1 . .
C C4 0.5518(4) 0.8850(4) 0.3518(2) 0.0339(7) Uani d . 1 . .
H H4A 0.4639 0.8225 0.2982 0.041 Uiso calc R 1 . .
C C5 0.5904(4) 0.8402(4) 0.4447(2) 0.0360(7) Uani d . 1 . .
H H5A 0.5279 0.7483 0.4534 0.043 Uiso calc R 1 . .
C C6 0.7213(4) 0.9312(3) 0.5240(2) 0.0241(6) Uani d . 1 . .
C C7 0.8153(4) 1.0642(4) 0.5093(3) 0.0423(9) Uani d . 1 . .
H H7A 0.9059 1.1246 0.5616 0.051 Uiso calc R 1 . .
C C8 0.7750(4) 1.1096(4) 0.4154(3) 0.0430(9) Uani d . 1 . .
H H8A 0.8390 1.2002 0.4056 0.052 Uiso calc R 1 . .
C C9 0.8428(4) 0.9852(3) 0.7110(2) 0.0261(6) Uani d . 1 . .
H H9B 0.8012 1.0699 0.7253 0.031 Uiso calc R 1 . .
H H9A 0.9565 1.0214 0.7010 0.031 Uiso calc R 1 . .
C C10 0.8329(3) 0.9155(3) 0.8065(2) 0.0190(5) Uani d . 1 . .
C C11 0.9563(3) 0.6601(3) 0.15137(19) 0.0181(5) Uani d . 1 . .
C C12 1.0010(4) 0.5810(4) 0.2341(2) 0.0243(6) Uani d . 1 . .
H H12B 0.9788 0.4759 0.1988 0.029 Uiso calc R 1 . .
H H12A 1.1177 0.6239 0.2631 0.029 Uiso calc R 1 . .
C C13 0.9586(3) 0.5444(3) 0.4075(2) 0.0206(5) Uani d . 1 . .
C C14 0.8822(3) 0.5722(3) 0.4975(2) 0.0232(6) Uani d . 1 . .
H H14A 0.8028 0.6202 0.4956 0.028 Uiso calc R 1 . .
C C15 1.0760(3) 0.4714(3) 0.4092(2) 0.0230(6) Uani d . 1 . .
H H15A 1.1263 0.4517 0.3484 0.028 Uiso calc R 1 . .
O O12 0.4607(3) 0.4588(3) -0.19590(18) 0.0376(5) Uani d . 1 . .
H H12D 0.3720 0.3998 -0.1934 0.056 Uiso d . 1 . .
H H12C 0.4699 0.4849 -0.2530 0.056 Uiso d . 1 . .
O O13 0.3829(3) 0.8206(4) 0.0782(2) 0.0567(8) Uani d . 1 . .
H H13D 0.2831 0.8057 0.0727 0.085 Uiso d . 1 . .
H H13C 0.4297 0.9046 0.1180 0.085 Uiso d . 1 . .
O O14 0.5142(4) 0.5730(4) 0.6226(2) 0.0636(8) Uani d . 1 . .
H H14C 0.5877 0.6523 0.6493 0.095 Uiso d D 1 . .
H H14D 0.4202 0.5660 0.5976 0.095 Uiso d 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 0.0033 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'
Er Er -0.2586 4.9576 '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'
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 Er1 O2 . 2_775 140.01(8) ?
O11 Er1 O1 . . 69.84(8) ?
O2 Er1 O1 2_775 . 139.47(7) ?
O11 Er1 O10 . . 71.00(8) ?
O2 Er1 O10 2_775 . 84.46(8) ?
O1 Er1 O10 . . 135.94(7) ?
O11 Er1 O5 . 2_776 141.78(7) ?
O2 Er1 O5 2_775 2_776 74.46(7) ?
O1 Er1 O5 . 2_776 71.96(7) ?
O10 Er1 O5 . 2_776 142.81(7) ?
O11 Er1 O8 . . 82.71(8) ?
O2 Er1 O8 2_775 . 125.12(6) ?
O1 Er1 O8 . . 74.50(7) ?
O10 Er1 O8 . . 81.33(8) ?
O5 Er1 O8 2_776 . 86.19(7) ?
O11 Er1 O5 . 1_554 96.38(8) ?
O2 Er1 O5 2_775 1_554 74.53(6) ?
O1 Er1 O5 . 1_554 75.37(6) ?
O10 Er1 O5 . 1_554 128.65(7) ?
O5 Er1 O5 2_776 1_554 74.90(7) ?
O8 Er1 O5 . 1_554 148.16(7) ?
O11 Er1 O7 . . 123.14(8) ?
O2 Er1 O7 2_775 . 72.14(6) ?
O1 Er1 O7 . . 119.42(7) ?
O10 Er1 O7 . . 68.62(7) ?
O5 Er1 O7 2_776 . 75.81(7) ?
O8 Er1 O7 . . 53.28(6) ?
O5 Er1 O7 1_554 . 140.25(6) ?
O11 Er1 O6 . 1_554 72.43(8) ?
O2 Er1 O6 2_775 1_554 71.57(7) ?
O1 Er1 O6 . 1_554 108.94(7) ?
O10 Er1 O6 . 1_554 77.05(8) ?
O5 Er1 O6 2_776 1_554 122.41(7) ?
O8 Er1 O6 . 1_554 151.20(7) ?
O5 Er1 O6 1_554 1_554 52.04(7) ?
O7 Er1 O6 . 1_554 131.64(7) ?
O11 Er1 C11 . . 103.21(9) ?
O2 Er1 C11 2_775 . 98.81(7) ?
O1 Er1 C11 . . 97.32(7) ?
O10 Er1 C11 . . 72.86(8) ?
O5 Er1 C11 2_776 . 80.41(7) ?
O8 Er1 C11 . . 26.52(7) ?
O5 Er1 C11 1_554 . 155.31(7) ?
O7 Er1 C11 . . 26.77(7) ?
O6 Er1 C11 1_554 . 149.19(7) ?
O11 Er1 C10 . 1_554 85.37(9) ?
O2 Er1 C10 2_775 1_554 69.14(7) ?
O1 Er1 C10 . 1_554 94.05(7) ?
O10 Er1 C10 . 1_554 102.16(8) ?
O5 Er1 C10 2_776 1_554 98.49(8) ?
O8 Er1 C10 . 1_554 165.74(7) ?
O5 Er1 C10 1_554 1_554 26.56(7) ?
O7 Er1 C10 . 1_554 140.92(7) ?
O6 Er1 C10 1_554 1_554 25.61(7) ?
C11 Er1 C10 . 1_554 167.59(7) ?
O11 Er1 Er1 . 2_775 123.86(7) ?
O2 Er1 Er1 2_775 2_775 70.32(5) ?
O1 Er1 Er1 . 2_775 69.30(5) ?
O10 Er1 Er1 . 2_775 153.26(5) ?
O5 Er1 Er1 2_776 2_775 38.24(4) ?
O8 Er1 Er1 . 2_775 120.23(6) ?
O5 Er1 Er1 1_554 2_775 36.66(5) ?
O7 Er1 Er1 . 2_775 109.95(5) ?
O6 Er1 Er1 1_554 2_775 86.39(6) ?
C11 Er1 Er1 . 2_775 118.65(6) ?
C10 Er1 Er1 1_554 2_775 61.18(7) ?
C1 O1 Er1 . . 137.57(17) ?
C1 O2 Er1 . 2_775 135.37(17) ?
C3 O3 C2 . . 119.0(2) ?
C6 O4 C9 . . 116.5(2) ?
C10 O5 Er1 . 2_776 146.22(17) ?
C10 O5 Er1 . 1_556 93.99(16) ?
Er1 O5 Er1 2_776 1_556 105.10(7) ?
C10 O6 Er1 . 1_556 92.30(16) ?
C11 O7 Er1 . . 90.52(15) ?
C11 O8 Er1 . . 94.74(14) ?
C13 O9 C12 . . 114.6(2) ?
Er1 O10 H10D . . 128.3 ?
Er1 O10 H10C . . 124.8 ?
H10D O10 H10C . . 106.9 ?
Er1 O11 H11D . . 130.0 ?
Er1 O11 H11C . . 124.3 ?
H11D O11 H11C . . 105.6 ?
O1 C1 O2 . . 127.0(2) ?
O1 C1 C2 . . 118.6(2) ?
O2 C1 C2 . . 114.3(2) ?
O3 C2 C1 . . 113.5(2) ?
O3 C2 H2B . . 108.9 ?
C1 C2 H2B . . 108.9 ?
O3 C2 H2A . . 108.9 ?
C1 C2 H2A . . 108.9 ?
H2B C2 H2A . . 107.7 ?
C8 C3 C4 . . 119.4(2) ?
C8 C3 O3 . . 124.3(3) ?
C4 C3 O3 . . 116.3(3) ?
C3 C4 C5 . . 120.6(3) ?
C3 C4 H4A . . 119.7 ?
C5 C4 H4A . . 119.7 ?
C6 C5 C4 . . 120.1(3) ?
C6 C5 H5A . . 120.0 ?
C4 C5 H5A . . 120.0 ?
C7 C6 C5 . . 119.6(3) ?
C7 C6 O4 . . 124.5(3) ?
C5 C6 O4 . . 115.8(3) ?
C6 C7 C8 . . 120.0(3) ?
C6 C7 H7A . . 120.0 ?
C8 C7 H7A . . 120.0 ?
C3 C8 C7 . . 120.2(3) ?
C3 C8 H8A . . 119.9 ?
C7 C8 H8A . . 119.9 ?
O4 C9 C10 . . 109.7(2) ?
O4 C9 H9B . . 109.7 ?
C10 C9 H9B . . 109.7 ?
O4 C9 H9A . . 109.7 ?
C10 C9 H9A . . 109.7 ?
H9B C9 H9A . . 108.2 ?
O6 C10 O5 . . 121.1(2) ?
O6 C10 C9 . . 122.2(2) ?
O5 C10 C9 . . 116.7(3) ?
O6 C10 Er1 . 1_556 62.09(14) ?
O5 C10 Er1 . 1_556 59.45(13) ?
C9 C10 Er1 . 1_556 170.90(19) ?
O8 C11 O7 . . 121.4(2) ?
O8 C11 C12 . . 122.0(2) ?
O7 C11 C12 . . 116.5(2) ?
O8 C11 Er1 . . 58.74(12) ?
O7 C11 Er1 . . 62.71(12) ?
C12 C11 Er1 . . 178.07(19) ?
O9 C12 C11 . . 110.6(2) ?
O9 C12 H12B . . 109.5 ?
C11 C12 H12B . . 109.5 ?
O9 C12 H12A . . 109.5 ?
C11 C12 H12A . . 109.5 ?
H12B C12 H12A . . 108.1 ?
O9 C13 C14 . . 115.1(2) ?
O9 C13 C15 . . 124.5(2) ?
C14 C13 C15 . . 120.3(2) ?
C13 C14 C15 . 2_766 120.2(2) ?
C13 C14 H14A . . 119.9 ?
C15 C14 H14A 2_766 . 119.9 ?
C13 C15 C14 . 2_766 119.5(2) ?
C13 C15 H15A . . 120.2 ?
C14 C15 H15A 2_766 . 120.2 ?
H12D O12 H12C . . 116.6 ?
H13D O13 H13C . . 108.2 ?
H14C O14 H14D . . 124.5 ?
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
Er1 O11 . 2.317(2) ?
Er1 O2 2_775 2.3415(18) ?
Er1 O1 . 2.3437(19) ?
Er1 O10 . 2.368(2) ?
Er1 O5 2_776 2.381(2) ?
Er1 O8 . 2.3996(18) ?
Er1 O5 1_554 2.4684(19) ?
Er1 O7 . 2.4864(19) ?
Er1 O6 1_554 2.529(2) ?
Er1 C11 . 2.798(2) ?
Er1 C10 1_554 2.859(3) ?
Er1 Er1 2_775 3.8505(13) ?
O1 C1 . 1.240(3) ?
O2 C1 . 1.260(3) ?
O2 Er1 2_775 2.3415(18) ?
O3 C3 . 1.392(3) ?
O3 C2 . 1.425(3) ?
O4 C6 . 1.388(3) ?
O4 C9 . 1.417(3) ?
O5 C10 . 1.281(3) ?
O5 Er1 2_776 2.381(2) ?
O5 Er1 1_556 2.4684(19) ?
O6 C10 . 1.237(4) ?
O6 Er1 1_556 2.529(2) ?
O7 C11 . 1.260(3) ?
O8 C11 . 1.254(3) ?
O9 C13 . 1.378(3) ?
O9 C12 . 1.411(3) ?
O10 H10D . 0.8194 ?
O10 H10C . 0.8213 ?
O11 H11D . 0.8212 ?
O11 H11C . 0.8194 ?
C1 C2 . 1.531(3) ?
C2 H2B . 0.9700 ?
C2 H2A . 0.9700 ?
C3 C8 . 1.366(4) ?
C3 C4 . 1.373(4) ?
C4 C5 . 1.383(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.376(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.366(5) ?
C7 C8 . 1.403(4) ?
C7 H7A . 0.9300 ?
C8 H8A . 0.9300 ?
C9 C10 . 1.505(3) ?
C9 H9B . 0.9700 ?
C9 H9A . 0.9700 ?
C10 Er1 1_556 2.859(3) ?
C11 C12 . 1.506(3) ?
C12 H12B . 0.9700 ?
C12 H12A . 0.9700 ?
C13 C14 . 1.384(4) ?
C13 C15 . 1.388(4) ?
C14 C15 2_766 1.388(3) ?
C14 H14A . 0.9300 ?
C15 C14 2_766 1.388(3) ?
C15 H15A . 0.9300 ?
O12 H12D . 0.8176 ?
O12 H12C . 0.8196 ?
O13 H13D . 0.8221 ?
O13 H13C . 0.8190 ?
O14 H14C . 0.8180 ?
O14 H14D . 0.8188 ?
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
_geom_hbond_publ_flag
O10 H10D O7 2_765 0.82 2.09 2.880(4) 163 yes
O10 H10C O12 ? 0.82 1.97 2.732(4) 154 yes
O11 H11D O13 ? 0.82 1.82 2.634(4) 173 yes
O11 H11C O12 ? 0.82 1.92 2.709(4) 161 yes
O12 H12D O8 2_665 0.82 2.00 2.798(4) 167 yes
O12 H12C O14 1_554 0.82 1.97 2.780(4) 172 yes
O13 H13D O7 1_455 0.82 2.12 2.872(4) 151 yes
O13 H13C O3 ? 0.82 2.03 2.804(4) 157 yes
O14 H14C O6 ? 0.82 2.17 2.874(4) 144 yes
