#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:53:58 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181697 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/81/7038158.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_7038158
loop_
_publ_author_name
'Zhu, Wen-Hua'
'Li, Shan'
'Gao, Chen'
'Xiong, Xia'
'Zhang, Yan'
'Liu, Li'
'Powell, Annie K.'
'Gao, Song'
_publ_section_title
;
 Lanthanide dinuclear complexes constructed from mixed oxygen-donor
 ligands: the effect of substituent positions of the neutral ligand on the
 magnetic dynamics in Dy analogues.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4614
_journal_page_last               4621
_journal_paper_doi               10.1039/c5dt04850h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C27 H24 Gd N O8'
_chemical_formula_sum            'C27 H24 Gd N O8'
_chemical_formula_weight         647.72
_chemical_name_common            '[Gd(4-PNO)(BZA)3(H2O)], 12aug12i'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3145(9)
_cell_length_b                   19.220(2)
_cell_length_c                   16.5395(19)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.287
_cell_measurement_theta_min      2.454
_cell_volume                     2630.6(5)
_computing_cell_refinement       'SAINT v7.12A (Bruker, 2003)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.12A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.157
_diffrn_reflns_theta_min         2.119
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7070
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0251P)²+0.6270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4920
_reflns_number_total             7070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04850h2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7038154--7038162.cif.'
_cod_database_code               7038158
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.655
_shelx_estimated_absorpt_t_min   0.589
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.96 with sigma of 0.02
 H8A-H8B
 1.52 with sigma of 0.02
3.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C7(H7), C19(H19), C8(H8), C3(H3), C9(H9), C18(H18),
 C12(H12), C17(H17), C11(H11), C6(H6), C16(H16), C20(H20), C5(H5), C27(H27),
 C23(H23), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Gd1 Gd 0.21107(2) 0.00188(2) 0.09984(2) 0.02918(5) Uani 1 1 d .
C26 C -0.3731(5) -0.00902(19) 0.3323(3) 0.0776(12) Uani 1 1 d .
H26 H -0.4825 0.0005 0.3202 0.093 Uiso 1 1 calc R
C21 C 0.0069(4) -0.01442(13) 0.22592(17) 0.0368(6) Uani 1 1 d .
C14 C 0.4235(3) 0.11322(13) 0.14607(16) 0.0348(6) Uani 1 1 d .
C1 C -0.0100(3) 0.12884(13) -0.02382(16) 0.0332(6) Uani 1 1 d .
C2 C 0.0308(3) 0.20412(13) -0.00950(15) 0.0328(6) Uani 1 1 d .
C22 C -0.1051(4) -0.01950(14) 0.29047(18) 0.0427(7) Uani 1 1 d .
C4 C 0.1870(4) 0.29343(16) 0.0623(2) 0.0601(9) Uani 1 1 d .
H4 H 0.2652 0.3065 0.1035 0.072 Uiso 1 1 calc R
C15 C 0.5230(3) 0.17687(13) 0.16522(17) 0.0372(6) Uani 1 1 d .
C7 C -0.0457(4) 0.25468(14) -0.05826(19) 0.0513(8) Uani 1 1 d .
H7 H -0.1265 0.2423 -0.0985 0.062 Uiso 1 1 calc R
C19 C 0.5745(4) 0.28035(16) 0.2440(2) 0.0591(9) Uani 1 1 d .
H19 H 0.5522 0.3087 0.2871 0.071 Uiso 1 1 calc R
C8 C 0.3997(4) -0.16054(16) 0.20951(18) 0.0489(7) Uani 1 1 d .
H8 H 0.3412 -0.1353 0.2446 0.059 Uiso 1 1 calc R
C3 C 0.1454(4) 0.22450(14) 0.05187(18) 0.0462(7) Uani 1 1 d .
H3 H 0.1951 0.1912 0.0867 0.055 Uiso 1 1 calc R
C9 C 0.4219(4) -0.23080(17) 0.2208(2) 0.0557(8) Uani 1 1 d .
H9 H 0.3785 -0.2528 0.2638 0.067 Uiso 1 1 calc R
C18 C 0.6886(4) 0.29989(15) 0.1947(2) 0.0552(8) Uani 1 1 d .
H18 H 0.7436 0.3417 0.2042 0.066 Uiso 1 1 calc R
C10 C 0.5075(4) -0.26892(16) 0.1693(2) 0.0598(9) Uani 1 1 d .
C12 C 0.5457(4) -0.16378(16) 0.09709(19) 0.0558(8) Uani 1 1 d .
H12 H 0.5891 -0.1409 0.0547 0.067 Uiso 1 1 calc R
C17 C 0.7224(4) 0.25839(16) 0.1315(2) 0.0601(9) Uani 1 1 d .
H17 H 0.8014 0.2718 0.0986 0.072 Uiso 1 1 calc R
C11 C 0.5678(5) -0.23420(17) 0.1073(2) 0.0685(10) Uani 1 1 d .
H11 H 0.6252 -0.2586 0.0710 0.082 Uiso 1 1 calc R
C6 C -0.0026(5) 0.32386(15) -0.0475(2) 0.0718(11) Uani 1 1 d .
H6 H -0.0534 0.3577 -0.0811 0.086 Uiso 1 1 calc R
C16 C 0.6397(4) 0.19649(15) 0.11618(19) 0.0508(8) Uani 1 1 d .
H16 H 0.6628 0.1684 0.0730 0.061 Uiso 1 1 calc R
C13 C 0.5344(6) -0.34591(17) 0.1833(3) 0.0995(15) Uani 1 1 d .
H13A H 0.4824 -0.3603 0.2298 0.149 Uiso 1 1 calc R
H13B H 0.4898 -0.3713 0.1364 0.149 Uiso 1 1 calc R
H13C H 0.6482 -0.3551 0.1926 0.149 Uiso 1 1 calc R
C20 C 0.4917(4) 0.21833(15) 0.23001(19) 0.0508(8) Uani 1 1 d .
H20 H 0.4152 0.2046 0.2642 0.061 Uiso 1 1 calc R
C5 C 0.1135(5) 0.34263(15) 0.0121(2) 0.0665(10) Uani 1 1 d .
H5 H 0.1429 0.3891 0.0186 0.080 Uiso 1 1 calc R
C27 C -0.2678(4) -0.00421(14) 0.2731(2) 0.0551(8) Uani 1 1 d .
H27 H -0.3064 0.0095 0.2209 0.066 Uiso 1 1 calc R
C23 C -0.0484(5) -0.03917(18) 0.36834(19) 0.0634(10) Uani 1 1 d .
H23 H 0.0605 -0.0496 0.3806 0.076 Uiso 1 1 calc R
C24 C -0.1534(6) -0.0435(2) 0.4283(2) 0.0824(13) Uani 1 1 d .
H24 H -0.1154 -0.0567 0.4807 0.099 Uiso 1 1 calc R
C25 C -0.3139(7) -0.0281(2) 0.4096(3) 0.0917(15) Uani 1 1 d .
H25 H -0.3839 -0.0306 0.4501 0.110 Uiso 1 1 calc R
N1 N 0.4622(3) -0.12844(11) 0.14804(14) 0.0399(5) Uani 1 1 d .
O4 O 0.4411(2) 0.07879(9) 0.08265(11) 0.0377(4) Uani 1 1 d .
O7 O -0.0432(2) 0.01217(10) 0.15784(11) 0.0426(5) Uani 1 1 d .
O8 O 0.2817(2) -0.02314(12) -0.03367(12) 0.0441(5) Uani 1 1 d D
O1 O 0.0660(2) 0.08378(9) 0.01969(12) 0.0426(5) Uani 1 1 d .
O6 O 0.1504(2) -0.03516(10) 0.23893(11) 0.0458(5) Uani 1 1 d .
O5 O 0.3144(2) 0.09651(10) 0.19074(11) 0.0455(5) Uani 1 1 d .
O3 O 0.4431(2) -0.06058(9) 0.13723(12) 0.0466(5) Uani 1 1 d .
O2 O -0.1162(2) 0.11427(9) -0.07989(12) 0.0445(5) Uani 1 1 d .
H8A H 0.214(4) -0.0139(17) -0.0802(16) 0.081(13) Uiso 1 1 d D
H8B H 0.374(3) -0.0443(17) -0.0470(18) 0.090(13) Uiso 1 1 d D
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'
Gd Gd -0.1653 3.9035 '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
C21 Gd1 C14 106.72(8) . .
O4 Gd1 C21 132.95(7) . .
O4 Gd1 C14 26.37(7) . .
O4 Gd1 O6 120.39(6) . .
O4 Gd1 O5 52.86(6) . .
O7 Gd1 C21 26.51(7) . .
O7 Gd1 C14 112.23(7) . .
O7 Gd1 O4 135.97(6) . .
O7 Gd1 O6 52.84(6) . .
O7 Gd1 O5 87.93(6) . .
O8 Gd1 C21 151.36(7) . .
O8 Gd1 C14 101.46(8) . .
O8 Gd1 O4 75.51(6) . .
O8 Gd1 O7 133.46(7) . .
O8 Gd1 O6 151.78(8) . .
O8 Gd1 O5 127.66(7) . .
O1 Gd1 C21 100.38(7) . .
O1 Gd1 C14 85.28(7) . .
O1 Gd1 O4 83.85(6) . .
O1 Gd1 O7 75.19(6) . .
O1 Gd1 O8 76.66(7) . .
O1 Gd1 O6 125.28(7) . .
O1 Gd1 O5 88.79(7) . .
O1 Gd1 O2 114.23(6) . 3
O6 Gd1 C21 26.34(7) . .
O6 Gd1 C14 98.21(7) . .
O5 Gd1 C21 80.24(7) . .
O5 Gd1 C14 26.50(7) . .
O5 Gd1 O6 74.85(6) . .
O3 Gd1 C21 106.91(8) . .
O3 Gd1 C14 80.64(7) . .
O3 Gd1 O4 72.77(6) . .
O3 Gd1 O7 132.75(7) . .
O3 Gd1 O8 82.44(7) . .
O3 Gd1 O1 151.89(7) . .
O3 Gd1 O6 81.01(7) . .
O3 Gd1 O5 89.29(7) . .
O3 Gd1 O2 78.82(6) . 3
O2 Gd1 C21 77.53(7) 3 .
O2 Gd1 C14 159.35(7) 3 .
O2 Gd1 O4 143.13(6) 3 .
O2 Gd1 O7 80.83(7) 3 .
O2 Gd1 O8 77.93(7) 3 .
O2 Gd1 O6 76.54(7) 3 .
O2 Gd1 O5 150.38(7) 3 .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C25 C26 C27 118.9(4) . .
C22 C21 Gd1 176.9(2) . .
O7 C21 Gd1 58.05(14) . .
O7 C21 C22 119.3(3) . .
O6 C21 Gd1 62.22(15) . .
O6 C21 C22 120.5(3) . .
O6 C21 O7 120.3(3) . .
C15 C14 Gd1 173.84(18) . .
O4 C14 Gd1 59.89(13) . .
O4 C14 C15 120.0(2) . .
O4 C14 O5 120.0(2) . .
O5 C14 Gd1 60.15(13) . .
O5 C14 C15 119.8(2) . .
O1 C1 C2 118.8(2) . .
O2 C1 C2 117.8(2) . .
O2 C1 O1 123.4(2) . .
C7 C2 C1 120.2(2) . .
C7 C2 C3 118.5(2) . .
C3 C2 C1 121.3(2) . .
C27 C22 C21 120.3(3) . .
C23 C22 C21 120.4(3) . .
C23 C22 C27 119.3(3) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C5 C4 C3 120.0(3) . .
C16 C15 C14 120.5(3) . .
C16 C15 C20 119.7(3) . .
C20 C15 C14 119.7(3) . .
C2 C7 H7 119.9 . .
C2 C7 C6 120.2(3) . .
C6 C7 H7 119.9 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.1(3) . .
C20 C19 H19 119.9 . .
C9 C8 H8 120.0 . .
N1 C8 H8 120.0 . .
N1 C8 C9 120.0(3) . .
C2 C3 H3 119.6 . .
C4 C3 C2 120.8(3) . .
C4 C3 H3 119.6 . .
C8 C9 H9 119.7 . .
C8 C9 C10 120.7(3) . .
C10 C9 H9 119.7 . .
C19 C18 H18 119.9 . .
C19 C18 C17 120.3(3) . .
C17 C18 H18 119.9 . .
C9 C10 C13 120.3(3) . .
C11 C10 C9 117.2(3) . .
C11 C10 C13 122.4(4) . .
C11 C12 H12 120.1 . .
N1 C12 H12 120.1 . .
N1 C12 C11 119.8(3) . .
C18 C17 H17 119.8 . .
C18 C17 C16 120.4(3) . .
C16 C17 H17 119.8 . .
C10 C11 C12 121.5(3) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C7 C6 H6 119.8 . .
C5 C6 C7 120.3(3) . .
C5 C6 H6 119.8 . .
C15 C16 C17 119.6(3) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C20 C19 119.9(3) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C4 C5 H5 119.9 . .
C6 C5 C4 120.1(3) . .
C6 C5 H5 119.9 . .
C26 C27 C22 120.8(4) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
C22 C23 H23 119.9 . .
C22 C23 C24 120.1(4) . .
C24 C23 H23 119.9 . .
C23 C24 H24 120.2 . .
C25 C24 C23 119.6(4) . .
C25 C24 H24 120.2 . .
C26 C25 H25 119.4 . .
C24 C25 C26 121.3(4) . .
C24 C25 H25 119.4 . .
C12 N1 C8 120.8(3) . .
O3 N1 C8 120.5(2) . .
O3 N1 C12 118.7(2) . .
C14 O4 Gd1 93.75(15) . .
C21 O7 Gd1 95.44(17) . .
Gd1 O8 H8A 123(2) . .
Gd1 O8 H8B 126.8(19) . .
H8A O8 H8B 110(2) . .
C1 O1 Gd1 178.82(18) . .
C21 O6 Gd1 91.44(16) . .
C14 O5 Gd1 93.34(15) . .
N1 O3 Gd1 129.47(15) . .
C1 O2 Gd1 120.95(16) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 C21 2.831(3) .
Gd1 C14 2.832(3) .
Gd1 O4 2.4553(17) .
Gd1 O7 2.413(2) .
Gd1 O8 2.389(2) .
Gd1 O1 2.3193(18) .
Gd1 O6 2.5058(19) .
Gd1 O5 2.4608(18) .
Gd1 O3 2.3050(18) .
Gd1 O2 2.3801(17) 3
C26 H26 0.9300 .
C26 C27 1.379(5) .
C26 C25 1.374(6) .
C21 C22 1.487(4) .
C21 O7 1.269(3) .
C21 O6 1.256(3) .
C14 C15 1.493(3) .
C14 O4 1.261(3) .
C14 O5 1.266(3) .
C1 C2 1.500(4) .
C1 O1 1.257(3) .
C1 O2 1.248(3) .
C2 C7 1.378(4) .
C2 C3 1.380(3) .
C22 C27 1.387(5) .
C22 C23 1.381(4) .
C4 H4 0.9300 .
C4 C3 1.376(4) .
C4 C5 1.363(4) .
C15 C16 1.377(4) .
C15 C20 1.380(4) .
C7 H7 0.9300 .
C7 C6 1.384(4) .
C19 H19 0.9300 .
C19 C18 1.362(4) .
C19 C20 1.385(4) .
C8 H8 0.9300 .
C8 C9 1.373(4) .
C8 N1 1.337(4) .
C3 H3 0.9300 .
C9 H9 0.9300 .
C9 C10 1.374(5) .
C18 H18 0.9300 .
C18 C17 1.366(4) .
C10 C11 1.359(5) .
C10 C13 1.511(4) .
C12 H12 0.9300 .
C12 C11 1.374(4) .
C12 N1 1.330(4) .
C17 H17 0.9300 .
C17 C16 1.385(4) .
C11 H11 0.9300 .
C6 H6 0.9300 .
C6 C5 1.359(5) .
C16 H16 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C20 H20 0.9300 .
C5 H5 0.9300 .
C27 H27 0.9300 .
C23 H23 0.9300 .
C23 C24 1.386(5) .
C24 H24 0.9300 .
C24 C25 1.372(6) .
C25 H25 0.9300 .
N1 O3 1.324(3) .
O8 H8A 0.927(17) .
O8 H8B 0.918(17) .
O2 Gd1 2.3799(17) 3
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
O8 H8A O7 0.927(17) 1.817(19) 2.721(3) 164(3) 3
O8 H8B O4 0.918(17) 1.821(18) 2.734(3) 173(3) 3_655
