#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/03/2230360.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_2230360
loop_
_publ_author_name
'Yang, Yan-Yan'
'Song, Yu'
'Liu, Li-Ye'
'Qu, Xiao-Shu'
_publ_section_title
;
 Tris(morpholinium)
 hexa-μ₃-hydroxido-hexa-μ₂-oxido-dodecaoxidohexamolybdenum(VI)chromate(III)
 tetrahydrate
;
_journal_coeditor_code           HY2428
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m776
_journal_paper_doi               10.1107/S1600536811018149
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C4 H10 N O)3 [H6 Cr Mo6 O24], 4H2 O'
_chemical_formula_moiety         '3(C4 H10 N O +), Cr H6 Mo6 O24 3-, 4(H2 O)'
_chemical_formula_sum            'C12 H44 Cr Mo6 N3 O31'
_chemical_formula_weight         1354.14
_chemical_name_systematic
;
Tris(morpholinium) hexa-μ₃-hydroxido-hexa-μ₂-oxido-
dodecaoxidohexamolybdenum(VI)chromate(III) 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           SHELXL-97
_cell_angle_alpha                110.3920(10)
_cell_angle_beta                 102.9210(10)
_cell_angle_gamma                90.6350(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9474(4)
_cell_length_b                   9.9654(5)
_cell_length_c                   13.7404(7)
_cell_measurement_reflns_used    3855
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.75
_cell_volume                     989.47(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5458
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.380
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             661
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.439
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.545
_refine_ls_extinction_coef       0.0147(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+2.0824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                3562
_reflns_number_total             3855
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2428.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H44 Cr1 Mo6 N3 O31'
_cod_database_code               2230360
_cod_database_fobs_code          2230360
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.0340(3) 0.2032(3) 0.0153(2) 0.0204(5) Uani d D 1 1 . .
O O13 0.7910(5) 0.7096(3) 0.3943(3) 0.0447(8) Uani d . 1 1 . .
O O2 -0.0919(3) -0.0753(3) -0.1564(2) 0.0205(5) Uani d D 1 1 . .
O O1W 0.8003(5) 0.3343(3) 0.9120(3) 0.0412(7) Uani d D 1 1 . .
O O3 0.2284(3) -0.0122(3) -0.0349(2) 0.0198(5) Uani d D 1 1 . .
O O2W 0.6478(4) 0.0583(4) -0.2236(3) 0.0446(8) Uani d D 1 1 . .
O O4 0.1684(3) 0.1183(3) -0.1629(2) 0.0248(6) Uani d . 1 1 . .
O O5 0.3302(3) 0.2637(3) 0.1333(2) 0.0243(5) Uani d . 1 1 . .
O O6 -0.0971(3) 0.2717(3) 0.2074(2) 0.0252(6) Uani d . 1 1 . .
O O7 0.3543(4) -0.1184(3) -0.2346(3) 0.0344(7) Uani d . 1 1 . .
O O8 0.2897(4) 0.3888(3) -0.0229(2) 0.0336(7) Uani d . 1 1 . .
O O9 0.5077(4) 0.1801(3) -0.0249(2) 0.0328(6) Uani d . 1 1 . .
O O10 0.1025(4) 0.4800(3) 0.1838(3) 0.0393(7) Uani d . 1 1 . .
O O11 0.0268(4) -0.1150(3) -0.3466(2) 0.0366(7) Uani d . 1 1 . .
O O12 0.2504(4) 0.3553(4) 0.3249(2) 0.0416(8) Uani d . 1 1 . .
N N1 0.6350(4) 0.4279(3) 0.2668(3) 0.0283(7) Uani d . 1 1 . .
H H1A 0.7251 0.3830 0.2453 0.034 Uiso calc R 1 1 . .
H H1B 0.5404 0.3637 0.2389 0.034 Uiso calc R 1 1 . .
C C1 0.6718(7) 0.4811(5) 0.3856(4) 0.0393(10) Uani d . 1 1 . .
H H1C 0.6971 0.4019 0.4105 0.047 Uiso calc R 1 1 . .
H H1D 0.5712 0.5222 0.4090 0.047 Uiso calc R 1 1 . .
C C2 0.8249(7) 0.5935(5) 0.4315(4) 0.0448(11) Uani d . 1 1 . .
H H2A 0.8490 0.6295 0.5090 0.054 Uiso calc R 1 1 . .
H H2B 0.9264 0.5506 0.4106 0.054 Uiso calc R 1 1 . .
C C3 0.7596(7) 0.6595(5) 0.2798(4) 0.0411(11) Uani d . 1 1 . .
H H3A 0.8614 0.6180 0.2583 0.049 Uiso calc R 1 1 . .
H H3B 0.7394 0.7402 0.2561 0.049 Uiso calc R 1 1 . .
C C4 0.6052(6) 0.5484(5) 0.2269(4) 0.0389(10) Uani d . 1 1 . .
H H4A 0.5012 0.5912 0.2435 0.047 Uiso calc R 1 1 . .
H H4B 0.5895 0.5130 0.1499 0.047 Uiso calc R 1 1 . .
C C5 -0.2731(15) 0.2565(11) -0.3890(8) 0.054(3) Uani d P 0.50 1 . .
H H5A -0.3428 0.2530 -0.3402 0.064 Uiso calc PR 0.50 1 . .
H H5B -0.1983 0.3460 -0.3567 0.064 Uiso calc PR 0.50 1 . .
C C6 -0.1584(11) 0.1245(9) -0.4092(8) 0.040(2) Uani d P 0.50 1 . .
H H6A -0.0830 0.1297 -0.4547 0.048 Uiso calc PR 0.50 1 . .
H H6B -0.0875 0.1239 -0.3421 0.048 Uiso calc PR 0.50 1 . .
C C7 -0.468(2) 0.1422(11) -0.5420(8) 0.080(5) Uani d P 0.50 1 . .
H H7A -0.5141 0.1491 -0.6114 0.095 Uiso calc PR 0.50 1 . .
H H7B -0.5667 0.1395 -0.5115 0.095 Uiso calc PR 0.50 1 . .
C C8 -0.4008(15) -0.0005(11) -0.5624(8) 0.048(2) Uani d P 0.50 1 . .
H H8A -0.3368 -0.0183 -0.6174 0.057 Uiso calc PR 0.50 1 . .
H H8B -0.4971 -0.0746 -0.5883 0.057 Uiso calc PR 0.50 1 . .
N N2 -0.2850(10) -0.0078(8) -0.4633(6) 0.0391(17) Uani d P 0.50 1 . .
H H2C -0.2270 -0.0865 -0.4799 0.047 Uiso calc PR 0.50 1 . .
H H2D -0.3490 -0.0146 -0.4185 0.047 Uiso calc PR 0.50 1 . .
O O14 -0.3839(10) 0.2508(8) -0.4885(6) 0.0518(19) Uani d P 0.50 1 . .
H H5 0.671(5) 0.141(2) -0.174(3) 0.059(18) Uiso d D 1 1 . .
H H4 0.563(5) 0.015(5) -0.215(4) 0.07(2) Uiso d D 1 1 . .
H H8 0.853(7) 0.376(5) 0.881(4) 0.054(17) Uiso d D 1 1 . .
H H7 0.759(8) 0.397(4) 0.957(4) 0.08(2) Uiso d D 1 1 . .
H H1 -0.035(5) 0.242(5) -0.021(4) 0.045(15) Uiso d D 1 1 . .
H H2 -0.173(4) -0.035(4) -0.183(3) 0.031(12) Uiso d D 1 1 . .
H H3 0.308(5) -0.055(5) -0.010(4) 0.039(14) Uiso d D 1 1 . .
Cr Cr1 0.0000 0.0000 0.0000 0.01611(17) Uani d S 1 2 . .
Mo Mo1 0.30066(4) 0.22031(3) -0.01793(2) 0.02057(11) Uani d . 1 1 . .
Mo Mo2 0.14776(4) -0.08727(3) -0.22125(2) 0.02130(11) Uani d . 1 1 . .
Mo Mo3 0.13429(4) 0.31724(3) 0.19717(3) 0.02276(11) Uani d . 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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'
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
Cr1 O1 Mo1 . . 102.97(10) ?
Cr1 O1 Mo3 . . 102.58(11) ?
Mo1 O1 Mo3 . . 93.90(9) ?
Cr1 O1 H1 . . 123(4) ?
Mo1 O1 H1 . . 108(4) ?
Mo3 O1 H1 . . 121(4) ?
C2 O13 C3 . . 110.5(3) ?
Cr1 O2 Mo2 . . 103.98(11) ?
Cr1 O2 Mo3 . 2 103.28(11) ?
Mo2 O2 Mo3 . 2 94.50(9) ?
Cr1 O2 H2 . . 118(3) ?
Mo2 O2 H2 . . 115(3) ?
Mo3 O2 H2 2 . 118(3) ?
H8 O1W H7 . . 109(3) ?
Cr1 O3 Mo1 . . 102.31(10) ?
Cr1 O3 Mo2 . . 101.36(10) ?
Mo1 O3 Mo2 . . 91.99(9) ?
Cr1 O3 H3 . . 123(3) ?
Mo1 O3 H3 . . 117(3) ?
Mo2 O3 H3 . . 115(3) ?
H5 O2W H4 . . 108(2) ?
Mo2 O4 Mo1 . . 120.21(13) ?
Mo1 O5 Mo3 . . 119.65(13) ?
Mo3 O6 Mo2 . 2 117.85(13) ?
C4 N1 C1 . . 110.9(3) ?
C4 N1 H1A . . 109.4 ?
C1 N1 H1A . . 109.4 ?
C4 N1 H1B . . 109.4 ?
C1 N1 H1B . . 109.4 ?
H1A N1 H1B . . 108.0 ?
N1 C1 C2 . . 109.0(4) ?
N1 C1 H1C . . 109.9 ?
C2 C1 H1C . . 109.9 ?
N1 C1 H1D . . 109.9 ?
C2 C1 H1D . . 109.9 ?
H1C C1 H1D . . 108.3 ?
O13 C2 C1 . . 110.6(4) ?
O13 C2 H2A . . 109.5 ?
C1 C2 H2A . . 109.5 ?
O13 C2 H2B . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 108.1 ?
O13 C3 C4 . . 111.3(4) ?
O13 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
O13 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
N1 C4 C3 . . 108.9(4) ?
N1 C4 H4A . . 109.9 ?
C3 C4 H4A . . 109.9 ?
N1 C4 H4B . . 109.9 ?
C3 C4 H4B . . 109.9 ?
H4A C4 H4B . . 108.3 ?
O14 C5 C6 . . 109.7(8) ?
O14 C5 H5A . . 109.7 ?
C6 C5 H5A . . 109.7 ?
O14 C5 H5B . . 109.7 ?
C6 C5 H5B . . 109.7 ?
H5A C5 H5B . . 108.2 ?
N2 C6 C5 . . 105.6(7) ?
N2 C6 H6A . . 110.6 ?
C5 C6 H6A . . 110.6 ?
N2 C6 H6B . . 110.6 ?
C5 C6 H6B . . 110.6 ?
H6A C6 H6B . . 108.7 ?
O14 C7 C8 . . 123.5(11) ?
O14 C7 H7A . . 106.5 ?
C8 C7 H7A . . 106.5 ?
O14 C7 H7B . . 106.5 ?
C8 C7 H7B . . 106.5 ?
H7A C7 H7B . . 106.5 ?
C7 C8 N2 . . 111.0(7) ?
C7 C8 H8A . . 109.4 ?
N2 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
N2 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C8 N2 C6 . . 109.9(7) ?
C8 N2 H2C . . 109.7 ?
C6 N2 H2C . . 109.7 ?
C8 N2 H2D . . 109.7 ?
C6 N2 H2D . . 109.7 ?
H2C N2 H2D . . 108.2 ?
C7 O14 C5 . . 117.2(8) ?
O2 Cr1 O2 . 2 180.00(8) ?
O2 Cr1 O1 . . 96.14(11) ?
O2 Cr1 O1 2 . 83.86(11) ?
O2 Cr1 O1 . 2 83.86(11) ?
O2 Cr1 O1 2 2 96.14(11) ?
O1 Cr1 O1 . 2 180.0(2) ?
O2 Cr1 O3 . 2 95.74(11) ?
O2 Cr1 O3 2 2 84.26(11) ?
O1 Cr1 O3 . 2 95.80(10) ?
O1 Cr1 O3 2 2 84.20(10) ?
O2 Cr1 O3 . . 84.26(11) ?
O2 Cr1 O3 2 . 95.74(11) ?
O1 Cr1 O3 . . 84.20(10) ?
O1 Cr1 O3 2 . 95.80(10) ?
O3 Cr1 O3 2 . 180.00(14) ?
O8 Mo1 O9 . . 105.30(14) ?
O8 Mo1 O5 . . 100.53(13) ?
O9 Mo1 O5 . . 97.80(13) ?
O8 Mo1 O4 . . 96.53(13) ?
O9 Mo1 O4 . . 102.55(13) ?
O5 Mo1 O4 . . 148.89(11) ?
O8 Mo1 O1 . . 95.70(12) ?
O9 Mo1 O1 . . 157.96(12) ?
O5 Mo1 O1 . . 71.37(10) ?
O4 Mo1 O1 . . 81.24(10) ?
O8 Mo1 O3 . . 162.78(12) ?
O9 Mo1 O3 . . 89.88(12) ?
O5 Mo1 O3 . . 85.08(10) ?
O4 Mo1 O3 . . 71.79(10) ?
O1 Mo1 O3 . . 70.48(9) ?
O11 Mo2 O7 . . 105.69(15) ?
O11 Mo2 O4 . . 99.59(13) ?
O7 Mo2 O4 . . 100.91(13) ?
O11 Mo2 O6 . 2 101.27(13) ?
O7 Mo2 O6 . 2 94.73(12) ?
O4 Mo2 O6 . 2 149.40(11) ?
O11 Mo2 O2 . . 91.86(13) ?
O7 Mo2 O2 . . 159.77(12) ?
O4 Mo2 O2 . . 85.64(10) ?
O6 Mo2 O2 2 . 71.57(10) ?
O11 Mo2 O3 . . 160.09(12) ?
O7 Mo2 O3 . . 93.59(12) ?
O4 Mo2 O3 . . 71.32(10) ?
O6 Mo2 O3 2 . 81.66(10) ?
O2 Mo2 O3 . . 70.19(9) ?
O12 Mo3 O10 . . 105.71(17) ?
O12 Mo3 O6 . . 101.54(14) ?
O10 Mo3 O6 . . 97.65(13) ?
O12 Mo3 O5 . . 95.12(13) ?
O10 Mo3 O5 . . 101.30(13) ?
O6 Mo3 O5 . . 150.28(11) ?
O12 Mo3 O2 . 2 95.74(14) ?
O10 Mo3 O2 . 2 157.68(13) ?
O6 Mo3 O2 . 2 71.59(10) ?
O5 Mo3 O2 . 2 82.47(10) ?
O12 Mo3 O1 . . 160.85(13) ?
O10 Mo3 O1 . . 90.09(13) ?
O6 Mo3 O1 . . 86.65(10) ?
O5 Mo3 O1 . . 70.75(10) ?
O2 Mo3 O1 2 . 70.22(9) ?
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
O1 Cr1 . 1.971(2) ?
O1 Mo1 . 2.282(2) ?
O1 Mo3 . 2.298(3) ?
O1 H1 . 0.840(10) ?
O13 C2 . 1.425(6) ?
O13 C3 . 1.435(5) ?
O2 Cr1 . 1.969(2) ?
O2 Mo2 . 2.264(3) ?
O2 Mo3 2 2.280(3) ?
O2 H2 . 0.850(10) ?
O1W H8 . 0.850(10) ?
O1W H7 . 0.840(10) ?
O3 Cr1 . 1.973(2) ?
O3 Mo1 . 2.300(2) ?
O3 Mo2 . 2.334(3) ?
O3 H3 . 0.840(10) ?
O2W H5 . 0.850(10) ?
O2W H4 . 0.850(10) ?
O4 Mo2 . 1.912(3) ?
O4 Mo1 . 1.932(3) ?
O5 Mo1 . 1.927(3) ?
O5 Mo3 . 1.944(3) ?
O6 Mo3 . 1.936(3) ?
O6 Mo2 2 1.959(3) ?
O7 Mo2 . 1.712(3) ?
O8 Mo1 . 1.707(3) ?
O9 Mo1 . 1.713(3) ?
O10 Mo3 . 1.710(3) ?
O11 Mo2 . 1.700(3) ?
O12 Mo3 . 1.697(3) ?
N1 C4 . 1.486(5) ?
N1 C1 . 1.486(5) ?
N1 H1A . 0.9000 ?
N1 H1B . 0.9000 ?
C1 C2 . 1.506(7) ?
C1 H1C . 0.9700 ?
C1 H1D . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.506(6) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 O14 . 1.432(12) ?
C5 C6 . 1.589(14) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 N2 . 1.502(10) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 O14 . 1.171(13) ?
C7 C8 . 1.481(13) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 N2 . 1.489(12) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
N2 H2C . 0.9000 ?
N2 H2D . 0.9000 ?
Cr1 O2 2 1.969(2) ?
Cr1 O1 2 1.971(2) ?
Cr1 O3 2 1.973(2) ?
Mo2 O6 2 1.959(3) ?
Mo3 O2 2 2.280(3) ?
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
N1 H1A O6 1_655 0.90 1.86 2.755(4) 172
N1 H1B O5 . 0.90 1.94 2.783(4) 155
N2 H2C O13 1_444 0.90 2.19 2.976(8) 145
N2 H2D O2W 1_455 0.90 2.53 3.294(9) 144
O1 H1 O1W 1_454 0.840(10) 1.870(10) 2.709(4) 173(5)
O2 H2 O2W 1_455 0.850(10) 1.800(10) 2.640(4) 172(4)
O3 H3 O9 2_655 0.840(10) 2.020(10) 2.853(4) 171(5)
O1W H7 O8 2_666 0.840(10) 2.08(3) 2.837(4) 148(5)
O1W H8 O10 2_666 0.850(10) 2.01(2) 2.807(5) 157(5)
O2W H4 O7 . 0.850(10) 2.03(2) 2.851(4) 165(5)
O2W H5 O1W 1_554 0.850(10) 2.00(2) 2.801(5) 157(4)
