#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/98/2229832.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_2229832
loop_
_publ_author_name
'Stahl, Kenny'
'Frankaer, Christian G.'
'Raffalt, Anders C.'
'Sørensen, Søren R.'
'Andersen, Jens E. T.'
_publ_section_title
;
 Polymeric strontium ranelate nonahydrate
;
_journal_coeditor_code           SI2343
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m471
_journal_page_last               m472
_journal_paper_doi               10.1107/S1600536811010099
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sr2 (C12 H6 N2 O8 S) (H2 O1)5], 3.79H2 O'
_chemical_formula_moiety         'C12 H6 N2 O8 S, 2Sr, 8.79(H2 O)'
_chemical_formula_sum            'C12 H23.58 N2 O16.79 S Sr2'
_chemical_formula_weight         671.84
_chemical_name_common
;
Strontium ranelate nonahydrate
;
_chemical_name_systematic
;
Poly[[μ-aqua-tetraaqua{μ-5-[bis(carboxylatomethyl)amino]-3-
carboxylatomethyl-4-cyanothiophene-2-carboxylato}distrontium(II)]
tetrahydrate]
;
_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                109.8800(10)
_cell_angle_beta                 97.1480(10)
_cell_angle_gamma                105.3210(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3585(3)
_cell_length_b                   12.3865(5)
_cell_length_c                   12.6474(5)
_cell_measurement_reflns_used    6752
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.60
_cell_volume                     1154.00(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scan, frame data integration'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17404
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.795
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             671.8
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6617
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                5375
_reflns_number_total             6617
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2343.cif
_cod_data_source_block           I
_cod_database_code               2229832
_cod_database_fobs_code          2229832
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
Sr Sr1 0.52281(3) 0.38668(2) 0.836097(18) 0.01665(6) Uani d . 1 . .
Sr Sr2 0.26745(3) 0.029136(18) 0.557006(17) 0.01072(6) Uani d . 1 . .
S S1 0.13839(8) 0.40229(5) 0.50122(5) 0.01584(12) Uani d . 1 . .
C C1 0.1878(3) 0.4919(2) 0.6477(2) 0.0160(5) Uani d . 1 . .
C C2 0.3059(3) 0.6056(2) 0.6709(2) 0.0183(5) Uani d . 1 . .
C C3 0.3561(3) 0.6182(2) 0.5698(2) 0.0168(5) Uani d . 1 . .
C C4 0.2738(3) 0.5158(2) 0.4721(2) 0.0169(5) Uani d . 1 . .
C C5 0.3781(4) 0.7012(2) 0.7831(2) 0.0237(6) Uani d . 1 . .
N N1 0.4382(4) 0.7807(2) 0.8712(2) 0.0373(7) Uani d . 1 . .
C C6 0.4862(3) 0.7305(2) 0.5736(2) 0.0187(5) Uani d . 1 . .
H H6A 0.5431 0.7077 0.5091 0.022 Uiso calc R 1 . .
H H6B 0.5745 0.7663 0.6470 0.022 Uiso calc R 1 . .
C C7 0.4063(3) 0.8258(2) 0.5642(2) 0.0140(4) Uani d . 1 . .
O O1 0.3026(2) 0.85078(16) 0.62454(15) 0.0218(4) Uani d . 1 . .
O O2 0.4503(2) 0.87870(15) 0.49792(15) 0.0168(3) Uani d . 1 . .
C C8 0.2835(3) 0.4871(2) 0.3498(2) 0.0208(5) Uani d . 1 . .
O O3 0.3592(3) 0.57144(17) 0.32159(17) 0.0293(4) Uani d . 1 . .
O O4 0.2095(3) 0.37659(16) 0.28052(16) 0.0253(4) Uani d . 1 . .
N N2 0.1127(3) 0.44571(17) 0.71912(16) 0.0138(4) Uani d . 1 . .
C C9 0.0097(3) 0.3176(2) 0.6705(2) 0.0147(4) Uani d . 1 . .
H H9A -0.0850 0.3036 0.6067 0.018 Uiso calc R 1 . .
H H9B -0.0415 0.2978 0.7309 0.018 Uiso calc R 1 . .
C C10 0.1092(3) 0.2303(2) 0.62385(19) 0.0125(4) Uani d . 1 . .
O O5 0.2644(2) 0.25859(14) 0.67064(14) 0.0150(3) Uani d . 1 . .
O O6 0.0259(2) 0.13041(14) 0.54187(13) 0.0141(3) Uani d . 1 . .
C C11 0.0937(3) 0.5241(2) 0.82968(19) 0.0167(5) Uani d . 1 . .
H H11A -0.0207 0.4870 0.8398 0.020 Uiso calc R 1 . .
H H11B 0.0977 0.6033 0.8259 0.020 Uiso calc R 1 . .
C C12 0.2261(3) 0.5475(2) 0.9357(2) 0.0177(5) Uani d . 1 . .
O O7 0.2069(3) 0.60995(17) 1.03249(15) 0.0266(4) Uani d . 1 . .
O O8 0.3467(2) 0.50536(16) 0.92535(15) 0.0213(4) Uani d . 1 . .
O O21 0.1336(2) 0.04188(16) 0.73788(14) 0.0177(4) Uani d D 1 . .
H H21A 0.195(3) 0.096(2) 0.7968(19) 0.027 Uiso d D 1 . .
H H21B 0.111(4) -0.021(2) 0.753(3) 0.027 Uiso d D 1 . .
O O22 0.5486(2) 0.16837(18) 0.73157(15) 0.0218(4) Uani d D 1 . .
H H22A 0.608(4) 0.162(3) 0.686(2) 0.033 Uiso d D 1 . .
H H22B 0.572(4) 0.129(3) 0.768(3) 0.033 Uiso d D 1 . .
O O23 0.2011(2) -0.02488(19) 0.33592(16) 0.0246(4) Uani d D 1 . .
H H23A 0.102(3) -0.035(3) 0.311(3) 0.037 Uiso d D 1 . .
H H23B 0.249(4) -0.006(3) 0.291(2) 0.037 Uiso d D 1 . .
O O24 -0.0724(3) 0.17943(17) 0.24069(16) 0.0233(4) Uani d D 1 . .
H H24A -0.138(4) 0.198(3) 0.282(3) 0.035 Uiso d D 1 . .
H H24B 0.015(3) 0.240(2) 0.260(3) 0.035 Uiso d D 1 . .
O O25 0.3787(3) 0.23012(19) 0.92443(16) 0.0299(5) Uani d D 1 . .
H H25A 0.430(4) 0.204(3) 0.965(3) 0.045 Uiso d D 1 . .
H H25B 0.316(4) 0.259(3) 0.958(3) 0.045 Uiso d D 1 . .
O O26 0.6112(3) 1.0182(2) 0.83803(19) 0.0321(5) Uani d D 1 . .
H H26A 0.686(5) 1.030(5) 0.897(3) 0.048 Uiso d PD 0.67 . .
H H26B 0.549(6) 1.037(5) 0.885(4) 0.048 Uiso d PD 0.67 . .
H H26C 0.532(5) 0.952(3) 0.823(5) 0.048 Uiso d PD 0.67 . .
O O27 0.7186(3) 0.6180(2) 0.91336(19) 0.0194(6) Uani d PD 0.790(4) . .
H H27A 0.740(5) 0.626(4) 0.854(2) 0.029 Uiso d PD 0.79 . .
H H27B 0.811(4) 0.640(4) 0.959(3) 0.029 Uiso d PD 0.79 . .
O O28 0.1058(3) 0.92663(19) 0.99457(17) 0.0302(5) Uani d D 1 . .
H H28A 0.111(5) 0.896(3) 0.9290(18) 0.045 Uiso d D 1 . .
H H28B 0.041(8) 0.966(6) 1.000(7) 0.045 Uiso d PD 0.50 . .
H H28C 0.059(8) 0.873(5) 1.015(6) 0.045 Uiso d PD 0.50 . .
O O29 0.0120(4) 0.7429(3) 1.0829(2) 0.0287(7) Uani d PD 0.790(4) . .
H H29A 0.073(7) 0.701(5) 1.058(6) 0.043 Uiso d PD 0.53 . .
H H29B 0.045(9) 0.806(4) 1.071(6) 0.043 Uiso d PD 0.53 . .
H H29C -0.024(10) 0.732(8) 1.016(3) 0.043 Uiso d PD 0.53 . .
O O30 -0.0951(12) 0.6963(8) 0.9739(8) 0.023(2) Uiso d P 0.210(4) . .
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
_geom_angle_publ_flag
O8 Sr1 O3 . 2_666 117.69(6) ?
O8 Sr1 O5 . . 87.39(5) ?
O3 Sr1 O5 2_666 . 81.32(6) ?
O8 Sr1 O7 . 2_667 118.97(6) ?
O3 Sr1 O7 2_666 2_667 101.51(7) ?
O5 Sr1 O7 . 2_667 146.34(5) ?
O8 Sr1 O25 . . 85.98(7) ?
O3 Sr1 O25 2_666 . 150.13(6) ?
O5 Sr1 O25 . . 81.94(6) ?
O7 Sr1 O25 2_667 . 79.69(7) ?
O8 Sr1 O22 . . 147.38(6) ?
O3 Sr1 O22 2_666 . 83.58(6) ?
O5 Sr1 O22 . . 70.82(5) ?
O7 Sr1 O22 2_667 . 76.14(6) ?
O25 Sr1 O22 . . 67.59(6) ?
O8 Sr1 O27 . . 74.49(7) ?
O3 Sr1 O27 2_666 . 70.14(7) ?
O5 Sr1 O27 . . 132.72(6) ?
O7 Sr1 O27 2_667 . 77.82(7) ?
O25 Sr1 O27 . . 137.67(6) ?
O22 Sr1 O27 . . 138.07(7) ?
O8 Sr1 O8 . 2_667 70.87(6) ?
O3 Sr1 O8 2_666 2_667 130.40(6) ?
O5 Sr1 O8 . 2_667 147.09(6) ?
O7 Sr1 O8 2_667 2_667 48.19(5) ?
O25 Sr1 O8 . 2_667 72.41(6) ?
O22 Sr1 O8 . 2_667 115.58(5) ?
O27 Sr1 O8 . 2_667 65.82(6) ?
O6 Sr2 O23 2_556 . 69.11(6) ?
O6 Sr2 O2 2_556 2_666 138.88(5) ?
O23 Sr2 O2 . 2_666 71.52(6) ?
O6 Sr2 O21 2_556 . 79.58(5) ?
O23 Sr2 O21 . . 145.03(6) ?
O2 Sr2 O21 2_666 . 141.51(5) ?
O6 Sr2 O6 2_556 . 68.34(6) ?
O23 Sr2 O6 . . 81.03(5) ?
O2 Sr2 O6 2_666 . 116.53(5) ?
O21 Sr2 O6 . . 73.03(5) ?
O6 Sr2 O2 2_556 1_545 96.94(5) ?
O23 Sr2 O2 . 1_545 81.54(6) ?
O2 Sr2 O2 2_666 1_545 65.68(6) ?
O21 Sr2 O2 . 1_545 118.40(5) ?
O6 Sr2 O2 . 1_545 160.37(5) ?
O6 Sr2 O1 2_556 1_545 79.58(5) ?
O23 Sr2 O1 . 1_545 116.26(6) ?
O2 Sr2 O1 2_666 1_545 108.25(5) ?
O21 Sr2 O1 . 1_545 71.00(5) ?
O6 Sr2 O1 . 1_545 135.19(5) ?
O2 Sr2 O1 1_545 1_545 48.34(5) ?
O6 Sr2 O22 2_556 . 156.57(6) ?
O23 Sr2 O22 . . 133.65(6) ?
O2 Sr2 O22 2_666 . 62.33(5) ?
O21 Sr2 O22 . . 79.68(6) ?
O6 Sr2 O22 . . 115.27(5) ?
O2 Sr2 O22 1_545 . 83.49(5) ?
O1 Sr2 O22 1_545 . 83.47(6) ?
O6 Sr2 O5 2_556 . 114.87(5) ?
O23 Sr2 O5 . . 109.66(6) ?
O2 Sr2 O5 2_666 . 89.11(5) ?
O21 Sr2 O5 . . 69.47(5) ?
O6 Sr2 O5 . . 48.56(5) ?
O2 Sr2 O5 1_545 . 148.19(5) ?
O1 Sr2 O5 1_545 . 133.93(5) ?
O22 Sr2 O5 . . 67.10(5) ?
C1 S1 C4 . . 92.44(12) ?
N2 C1 C2 . . 130.8(2) ?
N2 C1 S1 . . 119.08(17) ?
C2 C1 S1 . . 110.09(19) ?
C1 C2 C5 . . 125.2(2) ?
C1 C2 C3 . . 113.4(2) ?
C5 C2 C3 . . 121.3(2) ?
C4 C3 C2 . . 111.8(2) ?
C4 C3 C6 . . 124.9(2) ?
C2 C3 C6 . . 123.3(2) ?
C3 C4 C8 . . 131.1(2) ?
C3 C4 S1 . . 112.22(19) ?
C8 C4 S1 . . 116.67(18) ?
N1 C5 C2 . . 177.5(3) ?
C3 C6 C7 . . 112.26(19) ?
C3 C6 H6A . . 109.2 ?
C7 C6 H6A . . 109.2 ?
C3 C6 H6B . . 109.2 ?
C7 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
O1 C7 O2 . . 122.2(2) ?
O1 C7 C6 . . 119.1(2) ?
O2 C7 C6 . . 118.7(2) ?
O3 C8 O4 . . 125.2(2) ?
O3 C8 C4 . . 118.9(2) ?
O4 C8 C4 . . 115.9(2) ?
C1 N2 C9 . . 117.63(19) ?
C1 N2 C11 . . 121.82(19) ?
C9 N2 C11 . . 118.5(2) ?
N2 C9 C10 . . 114.24(19) ?
N2 C9 H9A . . 108.7 ?
C10 C9 H9A . . 108.7 ?
N2 C9 H9B . . 108.7 ?
C10 C9 H9B . . 108.7 ?
H9A C9 H9B . . 107.6 ?
O5 C10 O6 . . 123.3(2) ?
O5 C10 C9 . . 119.92(19) ?
O6 C10 C9 . . 116.7(2) ?
N2 C11 C12 . . 115.7(2) ?
N2 C11 H11A . . 108.3 ?
C12 C11 H11A . . 108.3 ?
N2 C11 H11B . . 108.3 ?
C12 C11 H11B . . 108.3 ?
H11A C11 H11B . . 107.4 ?
O8 C12 O7 . . 122.9(2) ?
O8 C12 C11 . . 120.5(2) ?
O7 C12 C11 . . 116.7(2) ?
H21A O21 H21B . . 106(3) ?
H22A O22 H22B . . 104(3) ?
H23A O23 H23B . . 104(3) ?
H24A O24 H24B . . 108(3) ?
H25A O25 H25B . . 109(4) ?
H26A O26 H26B . . 87(5) ?
H26A O26 H26C . . 108(5) ?
H26B O26 H26C . . 75(5) ?
H27A O27 H27B . . 107(4) ?
H28A O28 H28B . . 111(6) ?
H28A O28 H28C . . 109(6) ?
H28B O28 H28C . . 103(7) ?
H29A O29 H29B . . 107(7) ?
H29A O29 H29C . . 87(6) ?
H29B O29 H29C . . 68(6) ?
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
Sr1 O8 . 2.4557(18) y
Sr1 O3 2_666 2.4782(19) y
Sr1 O5 . 2.5234(16) y
Sr1 O7 2_667 2.6149(19) y
Sr1 O25 . 2.652(2) y
Sr1 O22 . 2.6560(19) y
Sr1 O27 . 2.657(2) y
Sr1 O8 2_667 2.7834(17) y
Sr2 O6 2_556 2.5452(16) y
Sr2 O23 . 2.5921(18) y
Sr2 O2 2_666 2.6222(17) y
Sr2 O21 . 2.6445(17) y
Sr2 O6 . 2.6628(16) y
Sr2 O2 1_545 2.6848(16) y
Sr2 O1 1_545 2.6944(17) y
Sr2 O22 . 2.7108(18) y
Sr2 O5 . 2.7228(16) y
S1 C1 . 1.733(2) ?
S1 C4 . 1.735(2) ?
C1 N2 . 1.358(3) ?
C1 C2 . 1.398(3) ?
C2 C5 . 1.431(4) ?
C2 C3 . 1.439(4) ?
C3 C4 . 1.368(3) ?
C3 C6 . 1.504(3) ?
C4 C8 . 1.482(4) ?
C5 N1 . 1.148(3) ?
C6 C7 . 1.532(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 O1 . 1.256(3) ?
C7 O2 . 1.261(3) ?
C8 O3 . 1.257(3) ?
C8 O4 . 1.275(3) ?
N2 C9 . 1.456(3) ?
N2 C11 . 1.462(3) ?
C9 C10 . 1.540(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 O5 . 1.258(3) ?
C10 O6 . 1.258(3) ?
C11 C12 . 1.517(3) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 O8 . 1.253(3) ?
C12 O7 . 1.262(3) ?
O21 H21A . 0.809(18) ?
O21 H21B . 0.845(17) ?
O22 H22A . 0.808(18) ?
O22 H22B . 0.819(17) ?
O23 H23A . 0.807(18) ?
O23 H23B . 0.798(18) ?
O24 H24A . 0.823(18) ?
O24 H24B . 0.837(18) ?
O25 H25A . 0.819(18) ?
O25 H25B . 0.796(18) ?
O26 H26A . 0.850(19) ?
O26 H26B . 0.849(19) ?
O26 H26C . 0.85(2) ?
O27 H27A . 0.827(19) ?
O27 H27B . 0.823(19) ?
O28 H28A . 0.799(18) ?
O28 H28B . 0.82(2) ?
O28 H28C . 0.82(2) ?
O29 H29A . 0.83(2) ?
O29 H29B . 0.83(2) ?
O29 H29C . 0.82(2) ?
O27 O30 1_655 1.534(10) ?
O29 O30 . 1.383(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
O21 H21A O25 1 0.809(18) 1.982(18) 2.781(3) 169(3)
O21 H21B O24 2_556 0.845(17) 1.931(18) 2.765(3) 169(3)
O22 H22A O2 2_666 0.808(18) 2.16(3) 2.761(2) 131(3)
O22 H22B O26 1_545 0.819(17) 1.940(18) 2.755(3) 173(3)
O23 H23A O21 2_556 0.807(18) 1.962(18) 2.766(3) 174(4)
O23 H23B O26 2_666 0.798(18) 2.11(2) 2.867(3) 159(3)
O24 H24A O1 2_566 0.823(18) 2.03(2) 2.760(3) 148(3)
O24 H24B O4 1 0.837(18) 1.925(18) 2.756(3) 172(3)
O25 H25A N1 2_667 0.819(18) 2.15(2) 2.898(3) 152(3)
O25 H25B O27 2_667 0.796(18) 1.93(2) 2.648(3) 150(4)
O26 H26A O28 2_677 0.850(19) 1.90(2) 2.731(3) 164(5)
O26 H26C N1 . 0.85(2) 2.37(4) 3.108(3) 146(5)
O27 H27A O4 2_666 0.827(19) 1.79(2) 2.615(3) 172(4)
O27 H27B O29 1_655 0.823(19) 1.94(2) 2.727(4) 160(4)
O28 H28A O24 2_566 0.799(18) 1.97(2) 2.756(3) 167(4)
O28 H28B O28 2_577 0.82(2) 2.02(2) 2.835(4) 174(8)
O28 H28C O29 . 0.82(2) 2.04(3) 2.836(4) 164(7)
O29 H29A O7 . 0.83(2) 1.78(2) 2.595(3) 168(7)
O29 H29B O28 . 0.83(2) 2.03(3) 2.836(4) 164(7)
