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#$Date: 2017-09-19 07:09:55 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044268.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_7044268
loop_
_publ_author_name
'Feng, Xun'
'Guo, Nan'
'Chen, Haipeng'
'Wang, Helin'
'Chen, Xin'
'Yue, Lingyun'
'Ng, Seik Weng'
'Liu, Xinfang'
'Ma, Lufang'
'Wang, Liya'
_publ_section_title
;
 Series anionic host coordination polymers based on azoxybenzene
 carboxylate: structures, luminescence and magnetic properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02974H
_journal_year                    2017
_chemical_formula_moiety
'[Eu (H2 O)4 (C16 H6 N2 O9)], (C10 H9 N2), (H2 O)'
_chemical_formula_sum            'C26 H25 Eu N4 O14'
_chemical_formula_weight         769.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-09-03 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.027(2)
_cell_angle_beta                 110.939(2)
_cell_angle_gamma                113.321(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8823(12)
_cell_length_b                   11.4591(12)
_cell_length_c                   14.1152(15)
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8113
_cell_measurement_theta_min      2.3376
_cell_volume                     1378.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8558
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.105
_exptl_absorpt_coefficient_mu    2.358
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.754504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                4836
_reflns_number_total             6140
_cod_data_source_file            c7dt02974h2.cif
_cod_data_source_block           eu
_cod_database_code               7044268
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1WB-O1W
 0.84 with sigma of 0.02
 O1W-H1WB
 0.83 with sigma of 0.02
 H1WA-O1W
 0.83 with sigma of 0.02
3.a Free rotating group:
 O5W(H5WA,H5WB)
3.b Rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.14996(3) 0.70096(3) 0.50709(2) 0.02280(9) Uani 1 1 d D . . . .
O1 O 0.0374(4) 0.4411(3) 0.4323(3) 0.0298(8) Uani 1 1 d . . . . .
O2 O 0.0354(4) 0.2584(4) 0.4565(3) 0.0347(9) Uani 1 1 d . . . . .
O3 O 0.1793(4) 0.6358(3) 0.3500(3) 0.0312(9) Uani 1 1 d . . . . .
O4 O -0.0012(5) 0.4423(4) 0.2001(3) 0.0541(13) Uani 1 1 d . . . . .
O5 O 0.4818(5) 0.8780(4) 0.3667(3) 0.0365(9) Uani 1 1 d . . . . .
O6 O 0.6782(5) 0.8471(4) 0.3958(3) 0.0426(10) Uani 1 1 d . . . . .
O7 O 0.7050(4) 1.0971(4) 0.3268(3) 0.0329(9) Uani 1 1 d . . . . .
O8 O 0.5500(5) 1.1134(4) 0.1845(3) 0.0503(12) Uani 1 1 d . . . . .
O9 O 0.4770(9) 0.4801(7) 0.1668(6) 0.066(2) Uani 0.730(7) 1 d D U P A 1
O9' O 0.2213(17) 0.5241(17) 0.1558(12) 0.066(2) Uani 0.270(7) 1 d D . P A 2
O1W O 0.1396(5) 0.8799(4) 0.4446(3) 0.0344(9) Uani 1 1 d D . . . .
H11 H 0.196(4) 0.9617(19) 0.494(3) 0.052 Uiso 1 1 d D U . . .
H12 H 0.0505(18) 0.866(3) 0.409(4) 0.052 Uiso 1 1 d D U . . .
O2W O 0.2979(5) 0.6485(4) 0.6433(3) 0.0351(9) Uani 1 1 d D . . . .
H21 H 0.359(5) 0.721(2) 0.7026(17) 0.053 Uiso 1 1 d D U . . .
H22 H 0.238(3) 0.587(4) 0.655(3) 0.053 Uiso 1 1 d D U . . .
O3W O 0.4108(5) 0.8457(4) 0.5388(3) 0.0335(9) Uani 1 1 d D . . . .
H31 H 0.416(5) 0.836(4) 0.4804(19) 0.050 Uiso 1 1 d D U . . .
H32 H 0.451(5) 0.9305(14) 0.577(3) 0.050 Uiso 1 1 d D U . . .
O4W O -0.1108(5) 0.5750(4) 0.3294(3) 0.0360(9) Uani 1 1 d D . . . .
H41 H -0.104(5) 0.537(5) 0.2757(19) 0.043 Uiso 1 1 d D U . . .
H42 H -0.136(5) 0.633(3) 0.318(3) 0.054 Uiso 1 1 d D U . . .
O5W O -0.1586(5) 0.7829(5) 0.3111(3) 0.0423(10) Uani 1 1 d D . . . .
H51 H -0.216(6) 0.803(6) 0.329(3) 0.063 Uiso 1 1 d D U . . .
H52 H -0.154(5) 0.807(6) 0.260(3) 0.063 Uiso 1 1 d D U . . .
N1 N 0.4309(6) 0.5612(5) 0.1927(4) 0.0436(13) Uani 1 1 d D . . . .
N2 N 0.3460(7) 0.5443(6) 0.2328(5) 0.0509(14) Uani 1 1 d D . . . .
N3 N -0.1612(6) 0.8880(5) 0.1504(4) 0.0450(13) Uani 1 1 d . . . . .
N4 N -0.1586(6) 1.2136(5) -0.2179(4) 0.0428(13) Uani 1 1 d D . . . .
H4 H -0.153(7) 1.257(5) -0.262(4) 0.051 Uiso 1 1 d D U . . .
C1 C 0.0839(6) 0.3555(5) 0.4280(4) 0.0270(12) Uani 1 1 d . . . . .
C2 C 0.1972(6) 0.3708(5) 0.3890(4) 0.0256(11) Uani 1 1 d . . . . .
C3 C 0.2878(6) 0.3127(5) 0.4222(4) 0.0308(12) Uani 1 1 d . . . . .
H3 H 0.2738 0.2625 0.4652 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3992(7) 0.3304(6) 0.3906(5) 0.0376(14) Uani 1 1 d . . . . .
H4A H 0.4602 0.2925 0.4133 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4197(7) 0.4033(6) 0.3263(5) 0.0390(14) Uani 1 1 d . . . . .
H5 H 0.4948 0.4154 0.3059 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3278(7) 0.4587(6) 0.2919(4) 0.0335(13) Uani 1 1 d . . . . .
C7 C 0.2165(6) 0.4444(5) 0.3238(4) 0.0272(12) Uani 1 1 d . . . . .
C8 C 0.1214(7) 0.5094(6) 0.2863(4) 0.0288(12) Uani 1 1 d . . . . .
C9 C 0.4480(7) 0.6615(6) 0.1436(5) 0.0370(14) Uani 1 1 d . . . . .
C10 C 0.4041(8) 0.6168(6) 0.0322(5) 0.0482(17) Uani 1 1 d . . . . .
H10 H 0.3682 0.5247 -0.0099 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4140(8) 0.7098(6) -0.0155(5) 0.0490(17) Uani 1 1 d . . . . .
H11A H 0.3814 0.6808 -0.0912 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4722(7) 0.8459(6) 0.0484(4) 0.0428(16) Uani 1 1 d . . . . .
H12A H 0.4783 0.9084 0.0150 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5226(6) 0.8936(5) 0.1616(4) 0.0305(12) Uani 1 1 d . . . . .
C14 C 0.5084(7) 0.7984(6) 0.2111(4) 0.0333(13) Uani 1 1 d . . . . .
C15 C 0.5609(7) 0.8455(5) 0.3356(4) 0.0317(13) Uani 1 1 d . . . . .
C16 C 0.5984(7) 1.0471(6) 0.2293(4) 0.0319(13) Uani 1 1 d . . . . .
C17 C -0.2122(9) 0.8191(7) 0.0441(5) 0.0557(19) Uani 1 1 d . . . . .
H17 H -0.2477 0.7243 0.0184 0.067 Uiso 1 1 calc R U . . .
C18 C -0.2159(8) 0.8790(6) -0.0304(5) 0.0516(18) Uani 1 1 d . . . . .
H18 H -0.2527 0.8253 -0.1042 0.062 Uiso 1 1 calc R U . . .
C19 C -0.1651(7) 1.0190(6) 0.0041(4) 0.0321(13) Uani 1 1 d . . . . .
C20 C -0.1156(8) 1.0893(6) 0.1137(5) 0.0454(16) Uani 1 1 d . . . . .
H20 H -0.0816 1.1838 0.1414 0.054 Uiso 1 1 calc R U . . .
C21 C -0.1161(8) 1.0212(7) 0.1830(5) 0.0515(18) Uani 1 1 d . . . . .
H21A H -0.0827 1.0717 0.2568 0.062 Uiso 1 1 calc R U . . .
C22 C -0.2125(8) 1.0818(7) -0.2541(5) 0.0498(17) Uani 1 1 d . . . . .
H22A H -0.2480 1.0311 -0.3284 0.060 Uiso 1 1 calc R U . . .
C23 C -0.2182(8) 1.0152(6) -0.1842(5) 0.0458(16) Uani 1 1 d . . . . .
H23 H -0.2592 0.9194 -0.2119 0.055 Uiso 1 1 calc R U . . .
C24 C -0.1643(7) 1.0878(6) -0.0746(4) 0.0345(13) Uani 1 1 d . . . . .
C25 C -0.1081(9) 1.2293(7) -0.0397(5) 0.061(2) Uani 1 1 d . . . . .
H25 H -0.0718 1.2834 0.0339 0.073 Uiso 1 1 calc R U . . .
C26 C -0.1058(10) 1.2892(7) -0.1135(6) 0.066(2) Uani 1 1 d . . . . .
H26 H -0.0665 1.3846 -0.0896 0.079 Uiso 1 1 calc R U . . .
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'
Eu Eu -0.1578 3.6682 '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
O7 Eu1 O3 133.54(13) 2_676 .
O7 Eu1 O2W 74.60(12) 2_676 .
O3 Eu1 O2W 107.24(12) . .
O7 Eu1 O1W 76.44(12) 2_676 .
O3 Eu1 O1W 80.78(12) . .
O2W Eu1 O1W 146.09(13) . .
O7 Eu1 O2 73.99(13) 2_676 2_566
O3 Eu1 O2 136.15(13) . 2_566
O2W Eu1 O2 113.83(13) . 2_566
O1W Eu1 O2 73.89(12) . 2_566
O7 Eu1 O3W 69.05(13) 2_676 .
O3 Eu1 O3W 66.30(12) . .
O2W Eu1 O3W 77.85(13) . .
O1W Eu1 O3W 75.59(13) . .
O2 Eu1 O3W 136.36(12) 2_566 .
O7 Eu1 O1 142.81(11) 2_676 .
O3 Eu1 O1 72.43(11) . .
O2W Eu1 O1 71.54(12) . .
O1W Eu1 O1 140.34(12) . .
O2 Eu1 O1 106.32(12) 2_566 .
O3W Eu1 O1 117.10(12) . .
O7 Eu1 O4W 137.98(12) 2_676 .
O3 Eu1 O4W 70.18(13) . .
O2W Eu1 O4W 139.04(12) . .
O1W Eu1 O4W 74.87(12) . .
O2 Eu1 O4W 68.97(13) 2_566 .
O3W Eu1 O4W 130.29(12) . .
O1 Eu1 O4W 68.87(11) . .
O7 Eu1 O1 94.55(12) 2_676 2_566
O3 Eu1 O1 131.47(11) . 2_566
O2W Eu1 O1 75.39(12) . 2_566
O1W Eu1 O1 124.44(12) . 2_566
O2 Eu1 O1 51.31(11) 2_566 2_566
O3W Eu1 O1 151.59(12) . 2_566
O1 Eu1 O1 62.46(13) . 2_566
O4W Eu1 O1 77.49(12) . 2_566
O7 Eu1 Eu1 120.40(9) 2_676 2_566
O3 Eu1 Eu1 102.65(8) . 2_566
O2W Eu1 Eu1 70.60(9) . 2_566
O1W Eu1 Eu1 141.18(10) . 2_566
O2 Eu1 Eu1 77.94(8) 2_566 2_566
O3W Eu1 Eu1 141.65(8) . 2_566
O1 Eu1 Eu1 31.74(8) . 2_566
O4W Eu1 Eu1 70.35(8) . 2_566
O1 Eu1 Eu1 30.72(7) 2_566 2_566
C1 O1 Eu1 138.5(3) . .
C1 O1 Eu1 90.0(3) . 2_566
Eu1 O1 Eu1 117.54(13) . 2_566
C1 O2 Eu1 98.1(3) . 2_566
C8 O3 Eu1 123.5(3) . .
C16 O7 Eu1 140.3(3) . 2_676
N2 N1 O9 126.4(5) . .
N2 N1 C9 116.4(5) . .
O9 N1 C9 115.2(5) . .
N1 N2 O9' 104.5(9) . .
N1 N2 C6 122.9(5) . .
O9' N2 C6 116.3(9) . .
C21 N3 C17 116.3(5) . .
C22 N4 C26 121.7(5) . .
O2 C1 O1 120.4(5) . .
O2 C1 C2 119.4(4) . .
O1 C1 C2 120.1(4) . .
O2 C1 Eu1 56.6(3) . 2_566
O1 C1 Eu1 64.0(3) . 2_566
C2 C1 Eu1 174.8(3) . 2_566
C7 C2 C3 120.4(5) . .
C7 C2 C1 121.1(4) . .
C3 C2 C1 118.5(4) . .
C4 C3 C2 119.7(5) . .
C5 C4 C3 120.5(5) . .
C4 C5 C6 119.6(5) . .
C5 C6 C7 121.1(5) . .
C5 C6 N2 124.6(5) . .
C7 C6 N2 114.0(5) . .
C2 C7 C6 118.7(5) . .
C2 C7 C8 122.2(5) . .
C6 C7 C8 119.2(4) . .
O4 C8 O3 124.3(5) . .
O4 C8 C7 120.3(5) . .
O3 C8 C7 115.4(5) . .
C10 C9 C14 123.0(5) . .
C10 C9 N1 118.7(5) . .
C14 C9 N1 118.3(5) . .
C11 C10 C9 118.9(5) . .
C10 C11 C12 119.7(5) . .
C11 C12 C13 122.0(5) . .
C12 C13 C14 118.9(5) . .
C12 C13 C16 119.4(5) . .
C14 C13 C16 121.6(5) . .
C9 C14 C13 117.3(5) . .
C9 C14 C15 121.7(5) . .
C13 C14 C15 121.0(5) . .
O6 C15 O5 126.1(5) . .
O6 C15 C14 117.4(5) . .
O5 C15 C14 116.5(5) . .
O8 C16 O7 125.3(5) . .
O8 C16 C13 117.5(5) . .
O7 C16 C13 117.2(5) . .
N3 C17 C18 123.9(6) . .
C17 C18 C19 119.9(6) . .
C20 C19 C18 116.0(5) . .
C20 C19 C24 122.9(5) . .
C18 C19 C24 121.1(5) . .
C19 C20 C21 120.4(5) . .
N3 C21 C20 123.4(6) . .
N4 C22 C23 120.6(6) . .
C24 C23 C22 120.7(6) . .
C23 C24 C25 116.5(5) . .
C23 C24 C19 122.0(5) . .
C25 C24 C19 121.4(5) . .
C26 C25 C24 119.8(6) . .
N4 C26 C25 120.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O7 2.355(3) 2_676
Eu1 O3 2.363(3) .
Eu1 O2W 2.384(4) .
Eu1 O1W 2.421(3) .
Eu1 O2 2.437(4) 2_566
Eu1 O3W 2.462(4) .
Eu1 O1 2.521(3) .
Eu1 O4W 2.567(4) .
Eu1 O1 2.596(4) 2_566
Eu1 Eu1 4.3763(7) 2_566
O1 C1 1.270(5) .
O1 Eu1 2.596(4) 2_566
O2 C1 1.246(6) .
O2 Eu1 2.437(4) 2_566
O3 C8 1.278(6) .
O4 C8 1.220(6) .
O5 C15 1.237(6) .
O6 C15 1.246(7) .
O7 C16 1.254(6) .
O7 Eu1 2.355(3) 2_676
O8 C16 1.239(6) .
O9 N1 1.269(7) .
O9' N2 1.292(11) .
N1 N2 1.220(7) .
N1 C9 1.446(7) .
N2 C6 1.415(7) .
N3 C21 1.317(7) .
N3 C17 1.321(8) .
N4 C22 1.284(7) .
N4 C26 1.312(8) .
C1 C2 1.486(7) .
C1 Eu1 2.889(5) 2_566
C2 C7 1.387(7) .
C2 C3 1.398(7) .
C3 C4 1.393(8) .
C4 C5 1.373(7) .
C5 C6 1.387(7) .
C6 C7 1.400(7) .
C7 C8 1.513(7) .
C9 C10 1.378(8) .
C9 C14 1.383(7) .
C10 C11 1.364(8) .
C11 C12 1.368(7) .
C12 C13 1.387(7) .
C13 C14 1.402(7) .
C13 C16 1.508(7) .
C14 C15 1.532(7) .
C17 C18 1.368(8) .
C18 C19 1.377(7) .
C19 C20 1.370(7) .
C19 C24 1.490(7) .
C20 C21 1.373(8) .
C22 C23 1.371(8) .
C23 C24 1.363(7) .
C24 C25 1.383(8) .
C25 C26 1.364(8) .
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 O6 0.842(10) 1.943(11) 2.784(5) 178(3) 2_676
O1W H12 O5W 0.846(10) 1.866(14) 2.687(6) 163(3) .
O2W H21 O8 0.842(10) 1.799(17) 2.622(5) 165(5) 2_676
O2W H22 O4W 0.840(10) 1.942(13) 2.774(5) 171(5) 2_566
O3W H31 O5 0.836(10) 2.045(15) 2.851(5) 162(3) .
O3W H32 O5 0.840(10) 1.889(17) 2.714(5) 167(5) 2_676
O4W H41 O4 0.838(10) 2.209(18) 2.984(6) 154(3) .
O4W H42 O5W 0.839(10) 1.843(13) 2.675(5) 170(4) .
O5W H51 O6 0.843(10) 1.871(12) 2.703(6) 169(2) 1_455
O5W H52 N3 0.837(10) 1.954(14) 2.778(6) 167(3) .
N4 H4 O3 0.879(10) 1.95(2) 2.803(5) 164(6) 2_575
