#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/82/2208246.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_2208246
loop_
_publ_author_name
'Wang, Chun-Xiang'
'Li, Yong'
'Zhang, Qing-Hua'
'Cai, Ding-Jian'
'Xie, Xiao-Bing'
_publ_section_title
;
 Poly[diaquadi-μ₅-succinato-μ₆-succinato-didysprosium(III)]
;
_journal_coeditor_code           BH2001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m545
_journal_page_last               m547
_journal_paper_doi               10.1107/S1600536806002868
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Dy2 (C4 H4 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C12 H16 Dy2 O14'
_chemical_formula_sum            'C12 H16 Dy2 O14'
_chemical_formula_weight         709.25
_chemical_name_systematic
;
Poly[diaquadi-μ₅-succinato-μ₆-succinato-didysprosium(III)]
;
_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           SHELXL97
_cell_angle_alpha                96.915(4)
_cell_angle_beta                 97.004(4)
_cell_angle_gamma                103.057(4)
_cell_formula_units_Z            2
_cell_length_a                   7.646(2)
_cell_length_b                   8.041(2)
_cell_length_c                   14.086(4)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.3
_cell_volume                     827.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4877
_diffrn_reflns_theta_full        26.85
_diffrn_reflns_theta_max         26.85
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    9.039
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.494
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0240
_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)+(0.038P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                2840
_reflns_number_total             3413
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        827.6(4)
_cod_database_code               2208246
_cod_database_fobs_code          2208246
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
Dy Dy1 0.87103(3) 0.93180(3) 0.709780(14) 0.01426(8) Uani d . 1
Dy Dy2 0.40950(3) 1.01236(3) 0.795775(14) 0.01380(8) Uani d . 1
O O1 0.6567(4) 0.8480(4) 0.8130(2) 0.0199(7) Uani d . 1
O O2 0.4411(4) 0.7974(5) 0.8997(2) 0.0224(8) Uani d . 1
C C1 0.5890(6) 0.7715(6) 0.8789(3) 0.0161(9) Uani d . 1
C C2 0.6792(6) 0.6481(6) 0.9264(3) 0.0191(10) Uani d . 1
H H2A 0.6825 0.5536 0.8774 0.023 Uiso calc R 1
H H2B 0.6058 0.5998 0.9726 0.023 Uiso calc R 1
C C3 0.8731(6) 0.7297(6) 0.9789(3) 0.0168(10) Uani d . 1
H H3A 0.9300 0.6385 0.9954 0.020 Uiso calc R 1
H H3B 0.9427 0.7914 0.9353 0.020 Uiso calc R 1
C C4 0.8805(6) 0.8531(6) 1.0703(3) 0.0156(9) Uani d . 1
O O3 0.7439(4) 0.9104(5) 1.0800(2) 0.0245(8) Uani d . 1
O O4 1.0243(4) 0.8923(5) 1.1312(2) 0.0215(7) Uani d . 1
O O5 0.3553(5) 0.8420(5) 0.6402(2) 0.0241(8) Uani d . 1
O O6 0.6108(4) 0.7798(5) 0.6032(2) 0.0261(8) Uani d . 1
C C5 0.4431(6) 0.7649(6) 0.5872(3) 0.0155(9) Uani d . 1
C C6 0.3405(6) 0.6428(6) 0.4972(3) 0.0149(9) Uani d . 1
H H6A 0.2117 0.6369 0.4936 0.018 Uiso calc R 1
H H6B 0.3577 0.5279 0.5014 0.018 Uiso calc R 1
C C7 0.4052(6) 0.7017(6) 0.4055(3) 0.0169(10) Uani d . 1
H H7A 0.5333 0.7594 0.4205 0.020 Uiso calc R 1
H H7B 0.3920 0.6008 0.3575 0.020 Uiso calc R 1
C C8 0.3041(6) 0.8215(6) 0.3628(3) 0.0175(10) Uani d . 1
O O9 1.1186(4) 0.8080(4) 0.7730(2) 0.0190(7) Uani d . 1
O O10 0.8565(5) 0.6290(5) 0.7203(3) 0.0297(8) Uani d . 1
C C9 1.0183(6) 0.6540(6) 0.7582(3) 0.0173(10) Uani d . 1
C C10 1.0892(7) 0.5036(6) 0.7872(3) 0.0225(11) Uani d . 1
H H10A 0.9900 0.4154 0.8009 0.027 Uiso calc R 1
H H10B 1.1783 0.5422 0.8455 0.027 Uiso calc R 1
C C11 1.1761(7) 0.4284(7) 0.7058(4) 0.0251(11) Uani d . 1
H H11A 1.0859 0.3860 0.6482 0.030 Uiso calc R 1
H H11B 1.2723 0.5177 0.6905 0.030 Uiso calc R 1
C C12 1.2534(7) 0.2819(6) 0.7360(3) 0.0190(10) Uani d . 1
O O11 1.4014(5) 0.3141(5) 0.7892(3) 0.0298(8) Uani d . 1
O O12 1.1658(4) 0.1229(4) 0.7055(2) 0.0212(7) Uani d . 1
O O13 0.9919(5) 0.8307(6) 0.5685(3) 0.0355(10) Uani d . 1
O O14 0.6475(4) 1.1793(5) 0.9178(2) 0.0225(8) Uani d . 1
O O8 0.1859(5) 0.8726(5) 0.4035(3) 0.0317(9) Uani d . 1
O O7 0.3384(4) 0.8725(4) 0.2829(2) 0.0194(7) Uani d . 1
H H13B 0.8827 0.8174 0.5788 0.050 Uiso d . 1
H H13A 1.1024 0.8303 0.5853 0.050 Uiso d . 1
H H14B 0.6225 1.1783 0.9749 0.050 Uiso d . 1
H H14A 0.7379 1.1406 0.9045 0.050 Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O6 Dy1 O1 . . 76.42(12)
O6 Dy1 O13 . . 76.94(12)
O1 Dy1 O13 . . 143.53(13)
O6 Dy1 O10 . . 75.24(12)
O1 Dy1 O10 . . 73.76(12)
O13 Dy1 O10 . . 75.70(14)
O6 Dy1 O12 . 1_565 139.08(11)
O1 Dy1 O12 . 1_565 142.97(11)
O13 Dy1 O12 . 1_565 70.58(12)
O10 Dy1 O12 . 1_565 118.26(11)
O6 Dy1 O4 . 2_777 143.16(11)
O1 Dy1 O4 . 2_777 70.96(11)
O13 Dy1 O4 . 2_777 139.83(12)
O10 Dy1 O4 . 2_777 110.47(12)
O12 Dy1 O4 1_565 2_777 72.07(11)
O6 Dy1 O8 . 2_676 74.63(14)
O1 Dy1 O8 . 2_676 119.05(11)
O13 Dy1 O8 . 2_676 76.50(13)
O10 Dy1 O8 . 2_676 142.71(13)
O12 Dy1 O8 1_565 2_676 74.13(12)
O4 Dy1 O8 2_777 2_676 106.82(13)
O6 Dy1 O9 . . 125.19(12)
O1 Dy1 O9 . . 101.24(11)
O13 Dy1 O9 . . 74.87(12)
O10 Dy1 O9 . . 52.73(11)
O12 Dy1 O9 1_565 . 69.13(11)
O4 Dy1 O9 2_777 . 78.54(11)
O8 Dy1 O9 2_676 . 139.09(11)
O6 Dy1 O7 . 2_676 75.99(12)
O1 Dy1 O7 . 2_676 69.15(11)
O13 Dy1 O7 . 2_676 126.67(12)
O10 Dy1 O7 . 2_676 137.21(11)
O12 Dy1 O7 1_565 2_676 104.23(11)
O4 Dy1 O7 2_777 2_676 76.78(11)
O8 Dy1 O7 2_676 2_676 52.36(10)
O9 Dy1 O7 . 2_676 155.27(11)
O6 Dy1 C9 . . 100.09(13)
O1 Dy1 C9 . . 86.76(12)
O13 Dy1 C9 . . 73.93(14)
O10 Dy1 C9 . . 25.99(12)
O12 Dy1 C9 1_565 . 94.24(12)
O4 Dy1 C9 2_777 . 94.77(12)
O8 Dy1 C9 2_676 . 150.38(12)
O9 Dy1 C9 . . 26.75(12)
O7 Dy1 C9 2_676 . 155.88(12)
O6 Dy1 C8 . 2_676 72.39(13)
O1 Dy1 C8 . 2_676 94.22(12)
O13 Dy1 C8 . 2_676 100.94(13)
O10 Dy1 C8 . 2_676 147.32(13)
O12 Dy1 C8 1_565 2_676 89.81(12)
O4 Dy1 C8 2_777 2_676 93.15(13)
O8 Dy1 C8 2_676 2_676 25.76(12)
O9 Dy1 C8 . 2_676 158.82(13)
O7 Dy1 C8 2_676 2_676 26.65(11)
C9 Dy1 C8 . 2_676 171.89(13)
O3 Dy2 O14 2_677 . 76.87(12)
O3 Dy2 O5 2_677 . 140.79(12)
O14 Dy2 O5 . . 142.16(11)
O3 Dy2 O7 2_677 2_676 141.01(12)
O14 Dy2 O7 . 2_676 72.55(11)
O5 Dy2 O7 . 2_676 74.09(12)
O3 Dy2 O9 2_677 1_455 72.28(12)
O14 Dy2 O9 . 1_455 142.30(11)
O5 Dy2 O9 . 1_455 70.21(12)
O7 Dy2 O9 2_676 1_455 144.07(11)
O3 Dy2 O2 2_677 . 78.49(12)
O14 Dy2 O2 . . 79.84(12)
O5 Dy2 O2 . . 101.02(12)
O7 Dy2 O2 2_676 . 118.25(11)
O9 Dy2 O2 1_455 . 73.28(11)
O3 Dy2 O11 2_677 1_465 74.06(13)
O14 Dy2 O11 . 1_465 74.53(12)
O5 Dy2 O11 . 1_465 113.07(13)
O7 Dy2 O11 2_676 1_465 74.91(12)
O9 Dy2 O11 1_455 1_465 115.85(11)
O2 Dy2 O11 . 1_465 145.87(12)
O3 Dy2 O12 2_677 1_465 78.82(11)
O14 Dy2 O12 . 1_465 125.74(11)
O5 Dy2 O12 . 1_465 77.33(12)
O7 Dy2 O12 2_676 1_465 100.01(11)
O9 Dy2 O12 1_455 1_465 68.56(11)
O2 Dy2 O12 . 1_465 139.95(11)
O11 Dy2 O12 1_465 1_465 52.29(11)
O3 Dy2 O1 2_677 . 124.38(11)
O14 Dy2 O1 . . 72.32(11)
O5 Dy2 O1 . . 78.89(11)
O7 Dy2 O1 2_676 . 67.62(11)
O9 Dy2 O1 1_455 . 108.42(11)
O2 Dy2 O1 . . 51.51(10)
O11 Dy2 O1 1_465 . 135.65(12)
O12 Dy2 O1 1_465 . 155.51(10)
O3 Dy2 C12 2_677 1_465 74.71(12)
O14 Dy2 C12 . 1_465 99.43(13)
O5 Dy2 C12 . 1_465 96.10(13)
O7 Dy2 C12 2_676 1_465 86.95(12)
O9 Dy2 C12 1_455 1_465 92.89(12)
O2 Dy2 C12 . 1_465 152.57(12)
O11 Dy2 C12 1_465 1_465 25.40(13)
O12 Dy2 C12 1_465 1_465 26.89(13)
O1 Dy2 C12 . 1_465 154.53(12)
O3 Dy2 C1 2_677 . 100.94(12)
O14 Dy2 C1 . . 73.48(13)
O5 Dy2 C1 . . 91.08(13)
O7 Dy2 C1 2_676 . 93.04(12)
O9 Dy2 C1 1_455 . 91.50(12)
O2 Dy2 C1 . . 25.48(11)
O11 Dy2 C1 1_465 . 147.91(13)
O12 Dy2 C1 1_465 . 159.31(13)
O1 Dy2 C1 . . 26.07(11)
C12 Dy2 C1 1_465 . 172.52(13)
O2 C1 O1 . . 117.6(4)
O2 C1 C2 . . 121.6(4)
O1 C1 C2 . . 120.7(4)
O2 C1 Dy2 . . 56.3(2)
O1 C1 Dy2 . . 61.5(2)
C2 C1 Dy2 . . 177.4(3)
C1 C2 C3 . . 114.3(4)
C1 C2 H2A . . 108.7
C3 C2 H2A . . 108.7
C1 C2 H2B . . 108.7
C3 C2 H2B . . 108.7
H2A C2 H2B . . 107.6
C4 C3 C2 . . 113.3(4)
C4 C3 H3A . . 108.9
C2 C3 H3A . . 108.9
C4 C3 H3B . . 108.9
C2 C3 H3B . . 108.9
H3A C3 H3B . . 107.7
O3 C4 O4 . . 124.3(4)
O3 C4 C3 . . 117.6(4)
O4 C4 C3 . . 118.0(4)
O6 C5 O5 . . 125.0(4)
O6 C5 C6 . . 116.3(4)
O5 C5 C6 . . 118.6(4)
C5 C6 C7 . . 111.5(4)
C5 C6 H6A . . 109.3
C7 C6 H6A . . 109.3
C5 C6 H6B . . 109.3
C7 C6 H6B . . 109.3
H6A C6 H6B . . 108.0
C8 C7 C6 . . 113.8(4)
C8 C7 H7A . . 108.8
C6 C7 H7A . . 108.8
C8 C7 H7B . . 108.8
C6 C7 H7B . . 108.8
H7A C7 H7B . . 107.7
O8 C8 O7 . . 118.9(4)
O8 C8 C7 . . 121.2(4)
O7 C8 C7 . . 119.9(4)
Dy2 O9 Dy1 1_655 . 111.92(12)
C9 O10 Dy1 . . 95.2(3)
O10 C9 O9 . . 118.5(4)
O10 C9 C10 . . 119.5(4)
O9 C9 C10 . . 121.9(4)
O10 C9 Dy1 . . 58.8(2)
O9 C9 Dy1 . . 59.7(2)
C10 C9 Dy1 . . 177.0(3)
C9 C10 C11 . . 109.9(4)
C9 C10 H10A . . 109.7
C11 C10 H10A . . 109.7
C9 C10 H10B . . 109.7
C11 C10 H10B . . 109.7
H10A C10 H10B . . 108.2
C12 C11 C10 . . 110.1(4)
C12 C11 H11A . . 109.6
C10 C11 H11A . . 109.6
C12 C11 H11B . . 109.6
C10 C11 H11B . . 109.6
H11A C11 H11B . . 108.2
O11 C12 O12 . . 119.9(4)
O11 C12 C11 . . 119.8(5)
O12 C12 C11 . . 120.3(4)
O11 C12 Dy2 . 1_645 58.4(3)
O12 C12 Dy2 . 1_645 61.4(2)
C11 C12 Dy2 . 1_645 178.3(4)
C12 O11 Dy2 . 1_645 96.2(3)
C12 O12 Dy1 . 1_545 139.0(3)
C12 O12 Dy2 . 1_645 91.7(3)
Dy1 O12 Dy2 1_545 1_645 108.90(12)
Dy1 O13 H13B . . 49.6
Dy1 O13 H13A . . 109.0
H13B O13 H13A . . 152.2
Dy2 O14 H14B . . 113.9
Dy2 O14 H14A . . 102.2
H14B O14 H14A . . 117.5
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
Dy1 O1 . 2.361(3) yes
Dy1 O4 2_777 2.439(3) yes
Dy1 O6 . 2.332(3) yes
Dy1 O7 2_676 2.488(3) yes
Dy1 O8 2_676 2.440(3) yes
Dy1 O9 . 2.454(3) yes
Dy1 O10 . 2.435(4) yes
Dy1 O12 1_565 2.436(3) yes
Dy1 O13 . 2.423(3) yes
Dy2 O1 . 2.544(3) yes
Dy2 O2 . 2.430(3) yes
Dy2 O3 2_677 2.323(3) yes
Dy2 O5 . 2.377(3) yes
Dy2 O7 2_676 2.400(3) yes
Dy2 O9 1_455 2.408(3) yes
Dy2 O11 1_465 2.453(4) yes
Dy2 O12 1_465 2.515(3) yes
Dy2 O14 . 2.376(3) yes
Dy1 C8 2_676 2.851(5) ?
Dy1 C9 . 2.835(5) ?
Dy2 C12 1_465 2.862(5) ?
Dy2 C1 . 2.892(5) ?
O1 C1 . 1.272(5) ?
O2 C1 . 1.257(5) ?
C1 C2 . 1.505(6) ?
C2 C3 . 1.533(6) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.515(6) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 O3 . 1.248(5) ?
C4 O4 . 1.262(5) ?
O5 C5 . 1.262(5) ?
O6 C5 . 1.250(5) ?
C5 C6 . 1.515(6) ?
C6 C7 . 1.527(6) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.500(6) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 O8 . 1.245(6) ?
C8 O7 . 1.280(5) ?
O9 C9 . 1.278(6) ?
O10 C9 . 1.247(6) ?
C9 C10 . 1.512(6) ?
C10 C11 . 1.525(7) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.514(6) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 O11 . 1.235(6) ?
C12 O12 . 1.295(6) ?
O13 H13B . 0.8502 ?
O13 H13A . 0.8499 ?
O14 H14B . 0.8505 ?
O14 H14A . 0.8513 ?
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
O13 H13A O5 1_655 0.85 1.97 2.816(6) 173 yes
O13 H13B O6 1_555 0.85 2.11 2.959(6) 179 yes
O14 H14A O4 2_777 0.85 2.01 2.843(5) 166 yes
O14 H14B O2 2_677 0.85 1.89 2.733(4) 173 yes
