#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/87/2208734.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_2208734
loop_
_publ_author_name
'Benson, Ronald E.'
'Clearfield, Abraham'
'Daniels, Lee M.'
'Wardeska, Jeff G.'
_publ_section_title
;Redetermination of
 bis(2-amino-3-hydroxy-1-phenylpropanolato-κ²N,O¹)(ethylenediamine-κ²N,N')cobalt(III)
 iodide monohydrate
;
_journal_coeditor_code           TK2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m696
_journal_page_last               m698
_journal_paper_doi               10.1107/S1600536806007197
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C9 H12 N O2)2 (C2 H8 N2)] I , H2 O'
_chemical_formula_moiety         'C20 H32 Co N4 O4 + , I - , H2 O'
_chemical_formula_sum            'C20 H34 Co I N4 O5'
_chemical_formula_weight         596.34
_chemical_name_systematic
;
bis(2-amino-3-hydroxy-1-phenylpropanolato-κ²N,O¹)(ethylenediamine-
κ²N,N')cobalt(III) iodide monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7895(2)
_cell_length_b                   14.5013(4)
_cell_length_c                   24.8565(8)
_cell_measurement_reflns_used    19448
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2447.29(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'SCXmini (Rigaku, 2006)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long-fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19627
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        <0.2
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'translucent pale-brown'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.022P)²+P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                5172
_reflns_number_total             5482
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 21 21 21'
_cod_database_code               2208734
_cod_database_fobs_code          2208734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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
I I1 0.24806(3) 1.289623(13) 0.701876(8) 0.05308(7) Uani d . 1 . .
Co Co1 0.21430(5) 0.93696(2) 0.673829(13) 0.02590(7) Uani d . 1 . .
O O4 0.8157(3) 1.08284(14) 0.62835(8) 0.0383(4) Uani d DU 1 . .
H H4 0.930(3) 1.062(2) 0.6145(12) 0.042(8) Uiso d D 1 . .
O O5 0.6808(5) 1.1481(2) 0.72736(12) 0.0804(9) Uani d D 1 . .
H H2W 0.739(7) 1.151(4) 0.6947(11) 0.121 Uiso d D 1 . .
H H1W 0.571(5) 1.175(3) 0.740(2) 0.121 Uiso d D 1 . .
O O1 0.3046(2) 0.83092(11) 0.63805(7) 0.0294(4) Uani d U 1 A .
O O3 -0.3187(3) 0.81759(15) 0.60232(9) 0.0474(5) Uani d DU 1 A .
H H3 -0.441(3) 0.809(3) 0.6175(14) 0.071 Uiso d D 1 . .
O O2 0.1432(2) 0.99710(12) 0.60874(7) 0.0301(4) Uani d U 1 A .
N N1A 0.2831(3) 0.88261(14) 0.74411(8) 0.0357(5) Uani d PU 0.657(6) A 1
H H1A1 0.1910 0.8413 0.7540 0.043 Uiso calc PR 0.657(6) A 1
H H1A2 0.3999 0.8535 0.7419 0.043 Uiso calc PR 0.657(6) A 1
N N3A 0.1217(3) 1.04309(15) 0.71760(9) 0.0369(5) Uani d PU 0.657(6) A 1
H H3A1 0.2014 1.0917 0.7119 0.044 Uiso calc PR 0.657(6) A 1
H H3A2 -0.0006 1.0589 0.7072 0.044 Uiso calc PR 0.657(6) A 1
N N1B 0.2831(3) 0.88261(14) 0.74411(8) 0.0357(5) Uani d PU 0.343(6) A 2
H H1B1 0.2280 0.8263 0.7463 0.043 Uiso calc PR 0.343(6) A 2
H H1B2 0.4146 0.8751 0.7455 0.043 Uiso calc PR 0.343(6) A 2
N N3B 0.1217(3) 1.04309(15) 0.71760(9) 0.0369(5) Uani d PU 0.343(6) A 2
H H3B1 0.1555 1.0966 0.7017 0.044 Uiso calc PR 0.343(6) A 2
H H3B2 -0.0101 1.0415 0.7211 0.044 Uiso calc PR 0.343(6) A 2
N N2 -0.0417(3) 0.87671(13) 0.67324(9) 0.0286(4) Uani d U 1 A .
H H2A -0.0911 0.8754 0.7068 0.034 Uiso calc R 1 . .
H H2B -0.1254 0.9089 0.6523 0.034 Uiso calc R 1 . .
N N4 0.4763(3) 0.98935(14) 0.66224(8) 0.0282(4) Uani d U 1 A .
H H4A 0.5135 1.0216 0.6915 0.034 Uiso calc R 1 . .
H H4B 0.5641 0.9438 0.6570 0.034 Uiso calc R 1 . .
C C1 0.1466(3) 0.78521(18) 0.61191(10) 0.0288(5) Uani d U 1 . .
H H1 0.1054 0.8216 0.5806 0.035 Uiso calc R 1 A .
C C2 -0.0230(3) 0.78085(17) 0.65230(11) 0.0293(5) Uani d U 1 A .
H H2 0.0169 0.7408 0.6821 0.035 Uiso calc R 1 . .
C C15 0.2218(4) 0.69206(16) 0.59293(10) 0.0312(5) Uani d U 1 A .
C C16 0.2528(5) 0.61960(17) 0.62874(11) 0.0431(6) Uani d U 1 . .
H H16 0.2211 0.6266 0.6649 0.052 Uiso calc R 1 A .
C C17 0.3307(5) 0.5371(2) 0.61045(15) 0.0540(9) Uani d U 1 A .
H H17 0.3467 0.4882 0.6343 0.065 Uiso calc R 1 . .
C C18 0.3844(5) 0.5268(2) 0.55766(15) 0.0560(9) Uani d U 1 . .
H H18 0.4380 0.4713 0.5458 0.067 Uiso calc R 1 A .
C C19 0.3591(6) 0.5977(2) 0.52268(15) 0.0568(9) Uani d U 1 A .
H H19 0.3981 0.5909 0.4870 0.068 Uiso calc R 1 . .
C C20 0.2757(5) 0.67989(19) 0.53957(11) 0.0453(7) Uani d U 1 . .
H H20 0.2558 0.7273 0.5150 0.054 Uiso calc R 1 A .
C C5 0.4717(3) 1.05122(18) 0.61421(10) 0.0271(5) Uani d U 1 . .
H H5 0.4302 1.1130 0.6255 0.033 Uiso calc R 1 A .
C C3 -0.2219(4) 0.74665(18) 0.63105(12) 0.0403(6) Uani d U 1 . .
H H3A -0.2014 0.6941 0.6076 0.048 Uiso calc R 1 A .
H H3B -0.3036 0.7270 0.6609 0.048 Uiso calc R 1 . .
C C9 0.2787(4) 1.07077(16) 0.52822(9) 0.0294(5) Uani d U 1 . .
C C14 0.1607(4) 1.14859(19) 0.52991(12) 0.0371(6) Uani d U 1 A .
H H14 0.0962 1.1642 0.5616 0.045 Uiso calc R 1 . .
C C13 0.1378(4) 1.2035(2) 0.48459(14) 0.0465(7) Uani d U 1 . .
H H13 0.0554 1.2547 0.4859 0.056 Uiso calc R 1 A .
C C12 0.2360(5) 1.1829(2) 0.43779(12) 0.0512(8) Uani d U 1 A .
H H12 0.2208 1.2201 0.4076 0.061 Uiso calc R 1 . .
C C11 0.3566(5) 1.1070(2) 0.43583(12) 0.0500(8) Uani d U 1 . .
H H11 0.4257 1.0937 0.4045 0.060 Uiso calc R 1 A .
C C10 0.3762(4) 1.0500(2) 0.48032(11) 0.0404(6) Uani d U 1 A .
H H10 0.4548 0.9976 0.4782 0.048 Uiso calc R 1 . .
C C6 0.6744(3) 1.05765(19) 0.58866(10) 0.0317(5) Uani d U 1 A .
H H6A 0.7098 0.9987 0.5730 0.038 Uiso calc R 1 . .
H H6B 0.6729 1.1034 0.5602 0.038 Uiso calc R 1 . .
C C4 0.3141(3) 1.01045(16) 0.57716(10) 0.0279(5) Uani d U 1 A .
H H4C 0.3600 0.9500 0.5647 0.034 Uiso calc R 1 . .
C C7A 0.2942(8) 0.9589(3) 0.78466(19) 0.0429(10) Uiso d PDU 0.657(6) A 1
H H7A1 0.4162 0.9929 0.7806 0.051 Uiso calc PR 0.657(6) A 1
H H7A2 0.2886 0.9340 0.8209 0.051 Uiso calc PR 0.657(6) A 1
C C8A 0.1202(9) 1.0209(4) 0.77437(19) 0.0448(10) Uiso d PDU 0.657(6) A 1
H H8A1 -0.0013 0.9897 0.7839 0.054 Uiso calc PR 0.657(6) A 1
H H8A2 0.1307 1.0766 0.7957 0.054 Uiso calc PR 0.657(6) A 1
C C7B 0.2222(16) 0.9357(6) 0.7904(3) 0.0429(10) Uiso d PDU 0.343(6) A 2
H H7B1 0.3118 0.9252 0.8201 0.051 Uiso calc PR 0.343(6) A 2
H H7B2 0.0909 0.9175 0.8015 0.051 Uiso calc PR 0.343(6) A 2
C C8B 0.2241(19) 1.0347(5) 0.7749(3) 0.0448(10) Uiso d PDU 0.343(6) A 2
H H8B1 0.3585 1.0573 0.7731 0.054 Uiso calc PR 0.343(6) A 2
H H8B2 0.1528 1.0711 0.8012 0.054 Uiso calc PR 0.343(6) A 2
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'
Co Co 0.3494 0.9721 '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'
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_publ_flag
O1 Co1 O2 93.18(8) y
O1 Co1 N2 85.45(8) y
O1 Co1 N4 87.21(8) y
O1 Co1 N1A 90.85(8) y
O1 Co1 N3A 175.03(9) y
O2 Co1 N2 88.43(8) y
O2 Co1 N4 85.83(8) y
O2 Co1 N1A 175.95(9) y
O2 Co1 N3A 91.74(9) y
N2 Co1 N4 170.41(9) y
N2 Co1 N1A 92.23(10) y
N2 Co1 N3A 93.98(9) y
N4 Co1 N1A 94.03(9) y
N4 Co1 N3A 93.87(9) y
N1A Co1 N3A 84.23(9) y
C6 O4 H4 103(2) .
H2W O5 H1W 131(5) .
C1 O1 Co1 110.63(14) .
C3 O3 H3 96(2) .
C4 O2 Co1 109.08(14) .
C7A N1A Co1 108.2(2) .
C7A N1A H1A1 110.1 ?
Co1 N1A H1A1 110.1 ?
C7A N1A H1A2 110.1 ?
Co1 N1A H1A2 110.1 ?
H1A1 N1A H1A2 108.4 ?
C8A N3A Co1 111.3(2) .
C8A N3A H3A1 109.4 ?
Co1 N3A H3A1 109.4 ?
C8A N3A H3A2 109.4 ?
Co1 N3A H3A2 109.4 ?
H3A1 N3A H3A2 108.0 ?
C2 N2 Co1 110.22(14) .
C2 N2 H2A 109.6 ?
Co1 N2 H2A 109.6 ?
C2 N2 H2B 109.6 ?
Co1 N2 H2B 109.6 ?
H2A N2 H2B 108.1 ?
C5 N4 Co1 109.41(14) .
C5 N4 H4A 109.8 ?
Co1 N4 H4A 109.8 ?
C5 N4 H4B 109.8 ?
Co1 N4 H4B 109.8 ?
H4A N4 H4B 108.2 ?
O1 C1 C15 107.69(19) ?
O1 C1 C2 106.8(2) ?
C15 C1 C2 114.8(2) ?
O1 C1 H1 109.1 ?
C15 C1 H1 109.1 ?
C2 C1 H1 109.1 ?
N2 C2 C1 104.8(2) ?
N2 C2 C3 110.3(2) ?
C1 C2 C3 116.8(2) ?
N2 C2 H2 108.2 ?
C1 C2 H2 108.2 ?
C3 C2 H2 108.2 ?
C20 C15 C16 118.4(2) ?
C20 C15 C1 119.9(2) ?
C16 C15 C1 121.5(2) ?
C17 C16 C15 120.0(3) ?
C17 C16 H16 120.0 ?
C15 C16 H16 120.0 ?
C18 C17 C16 120.7(3) ?
C18 C17 H17 119.6 ?
C16 C17 H17 119.6 ?
C19 C18 C17 119.8(3) ?
C19 C18 H18 120.1 ?
C17 C18 H18 120.1 ?
C18 C19 C20 120.6(3) ?
C18 C19 H19 119.7 ?
C20 C19 H19 119.7 ?
C19 C20 C15 120.5(3) ?
C19 C20 H20 119.8 ?
C15 C20 H20 119.8 ?
N4 C5 C6 110.6(2) ?
N4 C5 C4 105.27(19) ?
C6 C5 C4 113.9(2) ?
N4 C5 H5 109.0 ?
C6 C5 H5 109.0 ?
C4 C5 H5 109.0 ?
O3 C3 C2 110.4(2) ?
O3 C3 H3A 109.6 ?
C2 C3 H3A 109.6 ?
O3 C3 H3B 109.6 ?
C2 C3 H3B 109.6 ?
H3A C3 H3B 108.1 ?
C14 C9 C10 118.4(2) ?
C14 C9 C4 122.5(2) ?
C10 C9 C4 119.0(2) ?
C9 C14 C13 120.5(3) ?
C9 C14 H14 119.7 ?
C13 C14 H14 119.7 ?
C12 C13 C14 120.5(3) ?
C12 C13 H13 119.7 ?
C14 C13 H13 119.7 ?
C11 C12 C13 119.6(3) ?
C11 C12 H12 120.2 ?
C13 C12 H12 120.2 ?
C12 C11 C10 120.4(3) ?
C12 C11 H11 119.8 ?
C10 C11 H11 119.8 ?
C11 C10 C9 120.4(3) ?
C11 C10 H10 119.8 ?
C9 C10 H10 119.8 ?
O4 C6 C5 109.7(2) ?
O4 C6 H6A 109.7 ?
C5 C6 H6A 109.7 ?
O4 C6 H6B 109.7 ?
C5 C6 H6B 109.7 ?
H6A C6 H6B 108.2 ?
O2 C4 C9 113.18(19) ?
O2 C4 C5 107.0(2) ?
C9 C4 C5 111.8(2) ?
O2 C4 H4C 108.3 ?
C9 C4 H4C 108.3 ?
C5 C4 H4C 108.3 ?
N1A C7A C8A 106.7(4) ?
N1A C7A H7A1 110.4 ?
C8A C7A H7A1 110.4 ?
N1A C7A H7A2 110.4 ?
C8A C7A H7A2 110.4 ?
H7A1 C7A H7A2 108.6 ?
N3A C8A C7A 107.0(4) ?
N3A C8A H8A1 110.3 ?
C7A C8A H8A1 110.3 ?
N3A C8A H8A2 110.3 ?
C7A C8A H8A2 110.3 ?
H8A1 C8A H8A2 108.6 ?
C8B C7B H7B1 110.1 ?
C8B C7B H7B2 110.1 ?
H7B1 C7B H7B2 108.5 ?
C7B C8B H8B1 110.2 ?
C7B C8B H8B2 110.2 ?
H8B1 C8B H8B2 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 1.8793(17) y
Co1 O2 1.9002(18) y
Co1 N2 1.9456(19) y
Co1 N4 1.955(2) y
Co1 N1A 1.973(2) y
Co1 N3A 1.987(2) y
O4 C6 1.424(3) .
O4 H4 0.899(17) .
O5 H2W 0.91(2) .
O5 H1W 0.90(3) .
O1 C1 1.419(3) .
O3 C3 1.414(3) .
O3 H3 0.919(18) .
O2 C4 1.415(3) .
N1A C7A 1.498(5) .
N1A H1A1 0.9000 ?
N1A H1A2 0.9000 ?
N3A C8A 1.448(5) .
N3A H3A1 0.9000 ?
N3A H3A2 0.9000 ?
N2 C2 1.490(3) .
N2 H2A 0.9000 ?
N2 H2B 0.9000 ?
N4 C5 1.494(3) .
N4 H4A 0.9000 ?
N4 H4B 0.9000 ?
C1 C15 1.519(3) .
C1 C2 1.529(3) .
C1 H1 0.9800 ?
C2 C3 1.532(4) .
C2 H2 0.9800 ?
C15 C20 1.387(4) .
C15 C16 1.393(3) .
C16 C17 1.385(4) .
C16 H16 0.9300 ?
C17 C18 1.370(5) .
C17 H17 0.9300 ?
C18 C19 1.357(5) .
C18 H18 0.9300 ?
C19 C20 1.385(4) .
C19 H19 0.9300 ?
C20 H20 0.9300 ?
C5 C6 1.519(3) .
C5 C4 1.531(3) .
C5 H5 0.9800 ?
C3 H3A 0.9700 ?
C3 H3B 0.9700 ?
C9 C14 1.384(4) .
C9 C10 1.395(4) .
C9 C4 1.517(3) .
C14 C13 1.389(4) .
C14 H14 0.9300 ?
C13 C12 1.374(4) .
C13 H13 0.9300 ?
C12 C11 1.373(4) .
C12 H12 0.9300 ?
C11 C10 1.387(4) .
C11 H11 0.9300 ?
C10 H10 0.9300 ?
C6 H6A 0.9700 ?
C6 H6B 0.9700 ?
C4 H4C 0.9800 ?
C7A C8A 1.506(6) .
C7A H7A1 0.9700 ?
C7A H7A2 0.9700 ?
C8A H8A1 0.9700 ?
C8A H8A2 0.9700 ?
C7B C8B 1.487(10) .
C7B H7B1 0.9700 ?
C7B H7B2 0.9700 ?
C8B H8B1 0.9700 ?
C8B H8B2 0.9700 ?
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
O4 H4 O2 1_655 0.899(17) 1.73(2) 2.594(2) 159(3)
O5 H2W O4 . 0.906(19) 1.99(3) 2.792(3) 146(5)
O5 H1W I1 . 0.90(3) 2.91(4) 3.639(3) 140(5)
O3 H3 O1 1_455 0.919(18) 1.83(2) 2.714(3) 160(4)
N1A H1A1 I1 3_546 0.90 3.26 4.078(2) 152
N1A H1A2 I1 3_646 0.90 2.92 3.709(2) 147
N3A H3A1 I1 . 0.90 2.90 3.697(2) 149
N3A H3A2 O4 1_455 0.90 2.35 3.094(3) 140
N3A H3A2 O5 1_455 0.90 2.57 3.368(4) 148
N1B H1B2 I1 3_646 0.90 2.91 3.709(2) 148
N3B H3B1 I1 . 0.90 2.87 3.697(2) 154
N3B H3B2 O5 1_455 0.90 2.61 3.368(4) 142
N3B H3B2 O4 1_455 0.90 2.66 3.094(3) 111
N2 H2A I1 3_546 0.90 2.80 3.632(2) 155
N4 H4A O5 . 0.90 2.34 3.139(4) 149
N4 H4B O3 1_655 0.90 2.41 3.219(3) 149
