#------------------------------------------------------------------------------
#$Date: 2021-06-10 10:28:28 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563279
loop_
_publ_author_name
'Zhang, Kou-Lin'
'Chang, Yan'
'Zhang, Jing-Bo'
'Yuan, Li-Min'
'Deng, Ye'
'Diao, Guo-Wang'
'Ng, Seik Weng'
_publ_section_title
;
 Synthesis, crystal structures and characterization of four coordination
 polymers based on 5-amino-2,4,6-triiodoisophthalic acid
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1263
_journal_page_last               1272
_journal_paper_doi               10.1016/j.jssc.2011.03.050
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'C32 H18 I3 Mn N5 O4,5H2 O'
_chemical_formula_sum            'C32 H28 I3 Mn N5 O9'
_chemical_formula_weight         1062.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7187(7)
_cell_length_b                   18.5089(14)
_cell_length_c                   20.2204(16)
_cell_measurement_reflns_used    5565
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.295
_cell_measurement_theta_min      2.334
_cell_volume                     3559.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30915
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.032
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8140
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0345
_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)+(0.0287P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                5501
_reflns_number_total             8140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1263.cif
_cod_data_source_block           mn
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               1563279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.32742(3) 0.332205(14) 0.187946(14) 0.04097(8) Uani 1 1 d . . .
I2 I 0.74053(3) 0.212374(15) 0.428801(14) 0.04991(9) Uani 1 1 d . . .
I3 I 0.90415(3) 0.461533(18) 0.26726(2) 0.06700(12) Uani 1 1 d . . .
Mn1 Mn 0.48614(6) 0.58114(3) 0.26900(3) 0.03443(14) Uani 1 1 d . . .
O1 O 0.5365(3) 0.50196(14) 0.20290(14) 0.0475(7) Uani 1 1 d . . .
O2 O 0.6009(3) 0.42690(15) 0.13052(15) 0.0540(8) Uani 1 1 d . . .
O3 O 0.4418(3) 0.16994(14) 0.27906(14) 0.0460(7) Uani 1 1 d . . .
O4 O 0.3859(3) 0.23424(14) 0.36105(15) 0.0514(8) Uani 1 1 d . . .
O1W O 0.7987(4) 0.42446(18) 0.03655(18) 0.0666(9) Uani 1 1 d D . .
H11 H 0.762(5) 0.431(3) 0.0711(15) 0.100 Uiso 1 1 d D . .
H12 H 0.768(5) 0.458(2) 0.0081(18) 0.100 Uiso 1 1 d D . .
O2W O 0.6229(4) 0.58795(17) 0.08823(18) 0.0721(11) Uani 1 1 d D . .
H21 H 0.600(6) 0.6287(11) 0.102(3) 0.108 Uiso 1 1 d D . .
H22 H 0.597(6) 0.5544(16) 0.111(2) 0.108 Uiso 1 1 d D . .
O3W O 0.3222(4) 0.4465(2) 0.03216(17) 0.0743(10) Uani 1 1 d D . .
H31 H 0.400(3) 0.445(3) 0.0604(17) 0.111 Uiso 1 1 d D . .
H32 H 0.338(5) 0.442(3) -0.0077(10) 0.111 Uiso 1 1 d D . .
O4W O 0.0881(5) 0.3565(2) 0.0483(3) 0.0915(13) Uani 1 1 d D . .
H41 H 0.020(5) 0.377(3) 0.062(4) 0.137 Uiso 1 1 d D . .
H42 H 0.139(6) 0.388(2) 0.035(4) 0.137 Uiso 1 1 d D . .
O5W O 0.1899(5) 0.2474(2) 0.9581(2) 0.1248(18) Uani 1 1 d D . .
H51 H 0.1548 0.2762 0.9830 0.187 Uiso 1 1 d RD . .
H52 H 0.2101 0.2696 0.9251 0.187 Uiso 1 1 d RD . .
N1 N 0.9249(4) 0.3375(2) 0.38006(19) 0.0548(10) Uani 1 1 d . . .
H11B H 0.9458 0.3074 0.4130 0.066 Uiso 1 1 calc R . .
H12B H 0.9860 0.3687 0.3731 0.066 Uiso 1 1 calc R . .
N2 N 0.3725(4) 0.66373(16) 0.32368(16) 0.0388(8) Uani 1 1 d . . .
N3 N 0.2592(3) 0.58087(17) 0.21538(17) 0.0390(8) Uani 1 1 d . . .
N4 N 0.6752(3) 0.58394(17) 0.35496(17) 0.0397(8) Uani 1 1 d . . .
N5 N 0.4516(4) 0.49445(16) 0.34517(16) 0.0380(8) Uani 1 1 d . . .
C1 C 0.5830(4) 0.44256(19) 0.1880(2) 0.0343(9) Uani 1 1 d . . .
C2 C 0.6230(4) 0.38660(18) 0.24377(18) 0.0315(9) Uani 1 1 d . . .
C3 C 0.5264(4) 0.33341(18) 0.25375(18) 0.0287(8) Uani 1 1 d . . .
C4 C 0.5583(4) 0.28262(18) 0.30566(18) 0.0289(8) Uani 1 1 d . . .
C5 C 0.6907(4) 0.28581(19) 0.34812(18) 0.0325(9) Uani 1 1 d . . .
C6 C 0.7935(4) 0.3358(2) 0.3385(2) 0.0362(9) Uani 1 1 d . . .
C7 C 0.7538(4) 0.3862(2) 0.2856(2) 0.0369(9) Uani 1 1 d . . .
C8 C 0.4527(4) 0.22476(19) 0.3164(2) 0.0333(9) Uani 1 1 d . . .
C9 C 0.4308(5) 0.7053(2) 0.3758(2) 0.0486(11) Uani 1 1 d . . .
H9 H 0.5235 0.6964 0.3972 0.058 Uiso 1 1 calc R . .
C10 C 0.3593(7) 0.7613(3) 0.3996(3) 0.0637(15) Uani 1 1 d . . .
H10 H 0.4038 0.7899 0.4354 0.076 Uiso 1 1 calc R . .
C11 C 0.2235(7) 0.7735(3) 0.3695(3) 0.0708(17) Uani 1 1 d . . .
H11A H 0.1736 0.8100 0.3857 0.085 Uiso 1 1 calc R . .
C12 C 0.1572(5) 0.7319(2) 0.3144(3) 0.0584(14) Uani 1 1 d . . .
C13 C 0.2392(5) 0.6763(2) 0.2931(2) 0.0400(10) Uani 1 1 d . . .
C14 C 0.0178(6) 0.7414(3) 0.2792(4) 0.0792(18) Uani 1 1 d . . .
H14 H -0.0354 0.7782 0.2930 0.095 Uiso 1 1 calc R . .
C15 C -0.0417(6) 0.7001(3) 0.2270(3) 0.0759(17) Uani 1 1 d . . .
H15 H -0.1347 0.7083 0.2057 0.091 Uiso 1 1 calc R . .
C16 C 0.0365(5) 0.6432(3) 0.2034(3) 0.0562(13) Uani 1 1 d . . .
C17 C 0.1767(4) 0.6323(2) 0.2363(2) 0.0407(10) Uani 1 1 d . . .
C18 C -0.0188(5) 0.5981(3) 0.1491(3) 0.0703(16) Uani 1 1 d . . .
H18 H -0.1120 0.6032 0.1268 0.084 Uiso 1 1 calc R . .
C19 C 0.0645(6) 0.5464(3) 0.1290(3) 0.0674(15) Uani 1 1 d . . .
H19 H 0.0282 0.5158 0.0932 0.081 Uiso 1 1 calc R . .
C20 C 0.2035(5) 0.5402(2) 0.1625(2) 0.0500(11) Uani 1 1 d . . .
H20 H 0.2602 0.5061 0.1473 0.060 Uiso 1 1 calc R . .
C21 C 0.7803(5) 0.6308(2) 0.3608(3) 0.0534(12) Uani 1 1 d . . .
H21A H 0.7817 0.6628 0.3255 0.064 Uiso 1 1 calc R . .
C22 C 0.8894(5) 0.6339(3) 0.4180(3) 0.0656(14) Uani 1 1 d . . .
H22A H 0.9602 0.6683 0.4211 0.079 Uiso 1 1 calc R . .
C23 C 0.8902(5) 0.5855(3) 0.4694(3) 0.0634(14) Uani 1 1 d . . .
H23 H 0.9614 0.5870 0.5079 0.076 Uiso 1 1 calc R . .
C24 C 0.7835(5) 0.5340(2) 0.4635(2) 0.0475(11) Uani 1 1 d . . .
C25 C 0.6759(4) 0.5355(2) 0.4056(2) 0.0385(10) Uani 1 1 d . . .
C26 C 0.7773(6) 0.4792(3) 0.5137(2) 0.0616(14) Uani 1 1 d . . .
H26 H 0.8483 0.4772 0.5523 0.074 Uiso 1 1 calc R . .
C27 C 0.6734(6) 0.4315(3) 0.5063(2) 0.0620(14) Uani 1 1 d . . .
H27 H 0.6748 0.3961 0.5390 0.074 Uiso 1 1 calc R . .
C28 C 0.5590(5) 0.4335(2) 0.4490(2) 0.0463(11) Uani 1 1 d . . .
C29 C 0.5583(4) 0.4865(2) 0.39918(19) 0.0375(10) Uani 1 1 d . . .
C30 C 0.4421(6) 0.3866(2) 0.4396(3) 0.0576(14) Uani 1 1 d . . .
H30 H 0.4384 0.3498 0.4704 0.069 Uiso 1 1 calc R . .
C31 C 0.3363(5) 0.3953(2) 0.3861(3) 0.0564(13) Uani 1 1 d . . .
H31A H 0.2582 0.3651 0.3801 0.068 Uiso 1 1 calc R . .
C32 C 0.3441(5) 0.4501(2) 0.3394(2) 0.0443(10) Uani 1 1 d . . .
H32A H 0.2698 0.4554 0.3026 0.053 Uiso 1 1 calc R . .
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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Mn1 O1 96.19(11) 2_655 .
O3 Mn1 N3 99.55(11) 2_655 .
O1 Mn1 N3 91.44(12) . .
O3 Mn1 N4 92.42(12) 2_655 .
O1 Mn1 N4 104.26(12) . .
N3 Mn1 N4 159.14(12) . .
O3 Mn1 N5 164.86(12) 2_655 .
O1 Mn1 N5 91.40(11) . .
N3 Mn1 N5 93.31(12) . .
N4 Mn1 N5 72.98(12) . .
O3 Mn1 N2 86.62(11) 2_655 .
O1 Mn1 N2 164.75(13) . .
N3 Mn1 N2 73.31(12) . .
N4 Mn1 N2 90.56(12) . .
N5 Mn1 N2 89.49(11) . .
C1 O1 Mn1 155.2(3) . .
C8 O3 Mn1 156.2(3) . 2_645
H11 O1W H12 107(4) . .
H21 O2W H22 110(5) . .
H31 O3W H32 109(4) . .
H41 O4W H42 110(5) . .
H51 O5W H52 110.4 . .
C6 N1 H11B 120.0 . .
C6 N1 H12B 120.0 . .
H11B N1 H12B 120.0 . .
C9 N2 C13 118.7(4) . .
C9 N2 Mn1 126.6(3) . .
C13 N2 Mn1 114.1(3) . .
C20 N3 C17 118.4(4) . .
C20 N3 Mn1 125.9(3) . .
C17 N3 Mn1 115.4(3) . .
C21 N4 C25 118.6(4) . .
C21 N4 Mn1 125.1(3) . .
C25 N4 Mn1 116.3(3) . .
C32 N5 C29 117.8(4) . .
C32 N5 Mn1 126.9(3) . .
C29 N5 Mn1 115.1(3) . .
O2 C1 O1 123.9(4) . .
O2 C1 C2 118.1(3) . .
O1 C1 C2 118.0(3) . .
C7 C2 C3 118.0(3) . .
C7 C2 C1 121.5(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 121.9(3) . .
C4 C3 I1 120.0(3) . .
C2 C3 I1 118.0(3) . .
C5 C4 C3 118.0(3) . .
C5 C4 C8 120.2(3) . .
C3 C4 C8 121.8(3) . .
C4 C5 C6 122.3(3) . .
C4 C5 I2 119.2(3) . .
C6 C5 I2 118.5(3) . .
N1 C6 C5 121.8(4) . .
N1 C6 C7 121.5(4) . .
C5 C6 C7 116.7(3) . .
C2 C7 C6 122.9(3) . .
C2 C7 I3 118.4(3) . .
C6 C7 I3 118.6(3) . .
O4 C8 O3 124.4(4) . .
O4 C8 C4 118.4(3) . .
O3 C8 C4 117.1(3) . .
N2 C9 C10 122.9(5) . .
N2 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C11 C10 C9 118.7(5) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 120.9(5) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C11 C12 C14 124.9(5) . .
C11 C12 C13 116.4(5) . .
C14 C12 C13 118.7(5) . .
N2 C13 C12 122.4(4) . .
N2 C13 C17 118.8(3) . .
C12 C13 C17 118.8(4) . .
C15 C14 C12 122.9(5) . .
C15 C14 H14 118.5 . .
C12 C14 H14 118.5 . .
C14 C15 C16 120.6(5) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C18 C16 C17 117.7(5) . .
C18 C16 C15 123.7(5) . .
C17 C16 C15 118.6(5) . .
N3 C17 C16 122.0(4) . .
N3 C17 C13 117.6(4) . .
C16 C17 C13 120.4(4) . .
C19 C18 C16 119.8(5) . .
C19 C18 H18 120.1 . .
C16 C18 H18 120.1 . .
C18 C19 C20 119.3(5) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
N3 C20 C19 122.8(5) . .
N3 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
N4 C21 C22 122.7(5) . .
N4 C21 H21A 118.7 . .
C22 C21 H21A 118.7 . .
C23 C22 C21 118.9(5) . .
C23 C22 H22A 120.5 . .
C21 C22 H22A 120.5 . .
C22 C23 C24 119.6(5) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C23 C24 C25 118.1(4) . .
C23 C24 C26 123.8(4) . .
C25 C24 C26 118.0(4) . .
N4 C25 C24 122.0(4) . .
N4 C25 C29 117.7(4) . .
C24 C25 C29 120.3(4) . .
C27 C26 C24 121.9(5) . .
C27 C26 H26 119.1 . .
C24 C26 H26 119.1 . .
C26 C27 C28 121.4(5) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C29 C28 C30 116.6(4) . .
C29 C28 C27 119.1(4) . .
C30 C28 C27 124.3(4) . .
N5 C29 C28 123.1(4) . .
N5 C29 C25 117.8(3) . .
C28 C29 C25 119.2(4) . .
C31 C30 C28 120.0(4) . .
C31 C30 H30 120.0 . .
C28 C30 H30 120.0 . .
C30 C31 C32 119.5(5) . .
C30 C31 H31A 120.3 . .
C32 C31 H31A 120.3 . .
N5 C32 C31 123.1(4) . .
N5 C32 H32A 118.5 . .
C31 C32 H32A 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C3 2.110(4) .
I2 C5 2.102(4) .
I3 C7 2.107(4) .
Mn1 O3 2.101(3) 2_655
Mn1 O1 2.108(3) .
Mn1 N3 2.249(3) .
Mn1 N4 2.255(3) .
Mn1 N5 2.296(3) .
Mn1 N2 2.298(3) .
O1 C1 1.249(4) .
O2 C1 1.244(4) .
O3 C8 1.257(4) .
O3 Mn1 2.101(3) 2_645
O4 C8 1.228(4) .
O1W H11 0.86(4) .
O1W H12 0.86(4) .
O2W H21 0.85(3) .
O2W H22 0.84(4) .
O3W H31 0.85(3) .
O3W H32 0.86(3) .
O4W H41 0.86(6) .
O4W H42 0.84(5) .
O5W H51 0.8519 .
O5W H52 0.8420 .
N1 C6 1.378(5) .
N1 H11B 0.8600 .
N1 H12B 0.8600 .
N2 C9 1.334(5) .
N2 C13 1.336(5) .
N3 C20 1.329(5) .
N3 C17 1.366(5) .
N4 C21 1.327(5) .
N4 C25 1.360(5) .
N5 C32 1.315(5) .
N5 C29 1.351(5) .
C1 C2 1.522(5) .
C2 C7 1.374(5) .
C2 C3 1.403(5) .
C3 C4 1.396(5) .
C4 C5 1.393(5) .
C4 C8 1.530(5) .
C5 C6 1.405(5) .
C6 C7 1.411(5) .
C9 C10 1.387(6) .
C9 H9 0.9300 .
C10 C11 1.354(7) .
C10 H10 0.9300 .
C11 C12 1.397(7) .
C11 H11A 0.9300 .
C12 C14 1.406(8) .
C12 C13 1.422(6) .
C13 C17 1.437(6) .
C14 C15 1.336(8) .
C14 H14 0.9300 .
C15 C16 1.436(7) .
C15 H15 0.9300 .
C16 C18 1.396(7) .
C16 C17 1.402(6) .
C18 C19 1.369(7) .
C18 H18 0.9300 .
C19 C20 1.386(6) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.400(7) .
C21 H21A 0.9300 .
C22 C23 1.371(7) .
C22 H22A 0.9300 .
C23 C24 1.396(6) .
C23 H23 0.9300 .
C24 C25 1.400(6) .
C24 C26 1.446(6) .
C25 C29 1.444(6) .
C26 C27 1.326(7) .
C26 H26 0.9300 .
C27 C28 1.432(7) .
C27 H27 0.9300 .
C28 C29 1.406(5) .
C28 C30 1.410(6) .
C30 C31 1.339(7) .
C30 H30 0.9300 .
C31 C32 1.398(6) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11 O2 0.86(4) 2.16(2) 2.968(4) 157(5) .
O1W H12 O3W 0.86(4) 2.07(2) 2.888(5) 161(4) 3_665
O2W H21 O4 0.85(3) 2.09(2) 2.903(4) 161(5) 2_655
O3W H31 O2 0.85(3) 2.19(3) 3.035(5) 173(6) .
O3W H32 O2W 0.86(3) 1.832(17) 2.675(5) 168(6) 3_665
O4W H41 O1W 0.86(6) 2.28(4) 3.045(5) 149(7) 1_455
O4W H42 O3W 0.84(5) 2.09(3) 2.893(6) 157(7) .
O5W H51 O4W 0.85 2.17 3.022(6) 173.4 1_556
