#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/60/2216086.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_2216086
loop_
_publ_author_name
'Lo, Yu-Lin'
'Wang, Wen-Chieh'
'Lee, Gon-Ann'
'Liu, Yen-Hsiang'
_publ_section_title
;
 Bis(μ-1H-benzimidazole-5,6-dicarboxylato)bis[tetraaquadicobalt(II)]
 pentahydrate
;
_journal_coeditor_code           PK2050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2657
_journal_page_last               m2658
_journal_paper_doi               10.1107/S1600536807048088
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co2 (C9 H4 N2 O4)2 (H2 O)8], 5H2 O'
_chemical_formula_moiety         'C18 H24 Co2 N4 O16, 5(H2 O)'
_chemical_formula_sum            'C18 H34 Co2 N4 O21'
_chemical_formula_weight         760.35
_chemical_name_systematic
;
Bis(μ-1H-benzimidazole-5,6-dicarboxylato)bis[tetraaquadicobalt(II)]
pentahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.5191(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4210(2)
_cell_length_b                   9.1096(2)
_cell_length_c                   23.8185(4)
_cell_measurement_reflns_used    16539
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     2871.95(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0315
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22168
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.7763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.411
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+5.0966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                4216
_reflns_number_total             5249
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2050.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216086
_cod_database_fobs_code          2216086
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_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
Co Co1 0.41028(3) 0.65075(4) 0.836342(16) 0.01866(14) Uani d . 1
Co Co2 1.08333(3) -0.16005(4) 0.658602(16) 0.01864(14) Uani d . 1
N N1 0.6294(2) 0.2084(3) 1.10033(10) 0.0222(6) Uani d . 1
N N2 0.64479(19) -0.0092(3) 1.06047(11) 0.0232(6) Uani d . 1
H H2 0.654 -0.1022 1.0578 0.028 Uiso calc R 1
N N3 0.8847(2) 0.3124(3) 0.40404(10) 0.0217(6) Uani d . 1
N N4 0.86074(19) 0.5298(3) 0.44314(10) 0.0215(6) Uani d . 1
H H4 0.849 0.6222 0.4455 0.026 Uiso calc R 1
O O1 0.47640(15) 0.4841(2) 0.88915(8) 0.0202(5) Uani d . 1
O O2 0.62779(17) 0.5805(2) 0.92141(10) 0.0295(5) Uani d . 1
O O3 0.59954(16) 0.2945(2) 0.83126(9) 0.0235(5) Uani d . 1
O O4 0.5648(2) 0.0581(3) 0.83878(9) 0.0385(6) Uani d . 1
O O5 1.01958(15) 0.0059(2) 0.60354(8) 0.0200(5) Uani d . 1
O O6 0.85409(16) -0.0311(2) 0.59619(10) 0.0272(5) Uani d . 1
O O7 0.92964(19) 0.2287(3) 0.67434(9) 0.0336(6) Uani d . 1
O O8 0.9010(2) 0.4670(2) 0.66411(9) 0.0340(6) Uani d . 1
O O81 0.34490(16) 0.7930(2) 0.77188(9) 0.0261(5) Uani d . 1
H H81A 0.3723 0.7869 0.7418 0.039 Uiso d R 1
H H81B 0.2843 0.7657 0.7627 0.039 Uiso d R 1
O O82 0.44968(18) 0.5094(3) 0.77371(9) 0.0322(6) Uani d . 1
H H82A 0.4951 0.4471 0.7859 0.048 Uiso d R 1
H H82B 0.4481 0.5232 0.7381 0.048 Uiso d R 1
O O83 0.27314(16) 0.5386(3) 0.83000(10) 0.0306(5) Uani d . 1
H H83A 0.2782 0.4493 0.8248 0.046 Uiso d R 1
H H83B 0.2304 0.5541 0.8522 0.046 Uiso d R 1
O O84 0.55289(15) 0.7614(2) 0.83995(9) 0.0245(5) Uani d . 1
H H84A 0.584 0.7189 0.8694 0.037 Uiso d R 1
H H84B 0.5549 0.8532 0.8457 0.037 Uiso d R 1
O O85 1.14099(16) -0.2984(2) 0.72871(9) 0.0240(5) Uani d . 1
H H85A 1.1462 -0.3909 0.7256 0.036 Uiso d R 1
H H85B 1.1212 -0.2771 0.7596 0.036 Uiso d R 1
O O86 1.06101(18) -0.0035(3) 0.72108(9) 0.0336(6) Uani d . 1
H H86A 1.0698 -0.0114 0.7562 0.05 Uiso d R 1
H H86B 1.024 0.0648 0.707 0.05 Uiso d R 1
O O87 0.93868(16) -0.2432(2) 0.66332(9) 0.0265(5) Uani d . 1
H H87A 0.8983 -0.1937 0.6399 0.04 Uiso d R 1
H H87B 0.9264 -0.3336 0.6575 0.04 Uiso d R 1
O O88 1.22080(16) -0.0591(2) 0.65935(9) 0.0268(5) Uani d . 1
H H88A 1.2394 0.0176 0.6779 0.04 Uiso d R 1
H H88B 1.2743 -0.1056 0.6557 0.04 Uiso d R 1
O O91 0.7014(2) 0.6817(3) 0.77346(12) 0.0492(8) Uani d . 1
H H91A 0.6887 0.7011 0.7381 0.074 Uiso d R 1
H H91B 0.6529 0.7054 0.7911 0.074 Uiso d R 1
O O92 0.8534(2) 0.8892(3) 0.76493(11) 0.0534(8) Uani d . 1
H H92A 0.8201 0.8254 0.7812 0.08 Uiso d R 1
H H92B 0.894 0.8398 0.7485 0.08 Uiso d R 1
O O93 0.8302(2) 0.8185(3) 0.42952(15) 0.0599(9) Uani d . 1
H H93A 0.7801 0.8784 0.4252 0.09 Uiso d R 1
H H93B 0.8778 0.8615 0.4162 0.09 Uiso d R 1
O O94 0.7031(3) 0.7871(3) 0.53038(15) 0.0499(14) Uani d P 0.840(8)
H H94A 0.6928 0.8093 0.4958 0.075 Uiso d PR 0.840(8)
H H94B 0.7502 0.8392 0.5476 0.075 Uiso d PR 0.840(8)
O O94' 0.6714(12) 0.8013(18) 0.5717(8) 0.038(6) Uiso d P 0.160(8)
O O95 0.6591(3) 0.7469(4) 0.65546(15) 0.0719(10) Uani d . 1
H H95A 0.6035 0.8022 0.6458 0.108 Uiso d R 1
C C1 0.5651(2) 0.4767(3) 0.91659(12) 0.0191(7) Uani d . 1
C C2 0.5928(2) 0.3377(3) 0.94980(13) 0.0183(6) Uani d . 1
C C3 0.6041(2) 0.3530(3) 1.00843(13) 0.0208(7) Uani d . 1
H H3 0.6019 0.445 1.0251 0.025 Uiso calc R 1
C C4 0.6190(2) 0.2267(3) 1.04167(12) 0.0197(7) Uani d . 1
C C5 0.6450(2) 0.0662(3) 1.10842(13) 0.0239(7) Uani d . 1
H H5 0.6552 0.0227 1.1443 0.029 Uiso calc R 1
C C6 0.6271(2) 0.0893(3) 1.01577(13) 0.0189(7) Uani d . 1
C C7 0.6167(2) 0.0728(3) 0.95744(13) 0.0214(7) Uani d . 1
H H7 0.6219 -0.019 0.9411 0.026 Uiso calc R 1
C C8 0.5983(2) 0.1984(3) 0.92389(12) 0.0184(6) Uani d . 1
C C9 0.5866(2) 0.1816(3) 0.85997(13) 0.0213(7) Uani d . 1
C C10 0.9289(2) 0.0441(3) 0.58849(12) 0.0183(7) Uani d . 1
C C11 0.9106(2) 0.1849(3) 0.55483(12) 0.0177(6) Uani d . 1
C C12 0.9058(2) 0.1699(3) 0.49677(13) 0.0196(7) Uani d . 1
H H12 0.9126 0.0781 0.4808 0.024 Uiso calc R 1
C C13 0.8906(2) 0.2943(3) 0.46267(12) 0.0187(6) Uani d . 1
C C14 0.8668(2) 0.4547(3) 0.39564(13) 0.0237(7) Uani d . 1
H H14 0.8591 0.4983 0.3599 0.028 Uiso calc R 1
C C15 0.8770(2) 0.4308(3) 0.48777(13) 0.0185(7) Uani d . 1
C C16 0.8824(2) 0.4477(3) 0.54609(12) 0.0191(7) Uani d . 1
H H16 0.8738 0.5393 0.5618 0.023 Uiso calc R 1
C C17 0.9008(2) 0.3246(3) 0.58027(12) 0.0189(7) Uani d . 1
C C18 0.9107(2) 0.3408(3) 0.64404(13) 0.0210(7) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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 0.006 '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 0 '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
O1 Co1 O81 . . 170.17(9)
O1 Co1 O83 . . 88.25(9)
O81 Co1 O83 . . 89.55(9)
O1 Co1 O82 . . 81.36(8)
O81 Co1 O82 . . 89.00(9)
O83 Co1 O82 . . 88.35(9)
O1 Co1 N1 . 3_667 98.29(9)
O81 Co1 N1 . 3_667 91.34(9)
O83 Co1 N1 . 3_667 91.46(10)
O82 Co1 N1 . 3_667 179.61(10)
O1 Co1 O84 . . 91.72(8)
O81 Co1 O84 . . 90.09(8)
O83 Co1 O84 . . 177.69(9)
O82 Co1 O84 . . 89.36(9)
N1 Co1 O84 3_667 . 90.83(9)
O88 Co2 O5 . . 87.45(8)
O88 Co2 O87 . . 173.57(9)
O5 Co2 O87 . . 90.48(8)
O88 Co2 O86 . . 85.63(9)
O5 Co2 O86 . . 82.13(8)
O87 Co2 O86 . . 88.05(9)
O88 Co2 N3 . 3_756 90.76(9)
O5 Co2 N3 . 3_756 98.09(9)
O87 Co2 N3 . 3_756 95.57(9)
O86 Co2 N3 . 3_756 176.37(10)
O88 Co2 O85 . . 92.79(8)
O5 Co2 O85 . . 167.66(8)
O87 Co2 O85 . . 87.93(8)
O86 Co2 O85 . . 85.59(9)
N3 Co2 O85 3_756 . 94.25(9)
C5 N1 C4 . . 104.5(3)
C5 N1 Co1 . 3_667 122.9(2)
C4 N1 Co1 . 3_667 130.5(2)
C5 N2 C6 . . 107.6(3)
C5 N2 H2 . . 126.2
C6 N2 H2 . . 126.2
C14 N3 C13 . . 104.2(3)
C14 N3 Co2 . 3_756 125.6(2)
C13 N3 Co2 . 3_756 129.7(2)
C14 N4 C15 . . 107.1(3)
C14 N4 H4 . . 126.5
C15 N4 H4 . . 126.5
C1 O1 Co1 . . 128.73(19)
C10 O5 Co2 . . 130.89(19)
Co1 O81 H81A . . 112.8
Co1 O81 H81B . . 106.1
H81A O81 H81B . . 106.9
Co1 O82 H82A . . 114.7
Co1 O82 H82B . . 130.3
H82A O82 H82B . . 109.7
Co1 O83 H83A . . 113.5
Co1 O83 H83B . . 123.3
H83A O83 H83B . . 109.6
Co1 O84 H84A . . 97.6
Co1 O84 H84B . . 118.2
H84A O84 H84B . . 108.6
Co2 O85 H85A . . 122.9
Co2 O85 H85B . . 114.9
H85A O85 H85B . . 110.2
Co2 O86 H86A . . 129.6
Co2 O86 H86B . . 111.4
H86A O86 H86B . . 116.6
Co2 O87 H87A . . 105.7
Co2 O87 H87B . . 119.9
H87A O87 H87B . . 109.1
Co2 O88 H88A . . 124.2
Co2 O88 H88B . . 123.1
H88A O88 H88B . . 106.6
H91A O91 H91B . . 113
H92A O92 H92B . . 105.6
H93A O93 H93B . . 106.4
H94A O94 H94B . . 109.4
O2 C1 O1 . . 124.5(3)
O2 C1 C2 . . 118.7(3)
O1 C1 C2 . . 116.5(3)
C3 C2 C8 . . 121.5(3)
C3 C2 C1 . . 114.9(3)
C8 C2 C1 . . 123.4(3)
C2 C3 C4 . . 118.1(3)
C2 C3 H3 . . 120.9
C4 C3 H3 . . 120.9
N1 C4 C3 . . 130.6(3)
N1 C4 C6 . . 109.4(3)
C3 C4 C6 . . 120.0(3)
N1 C5 N2 . . 113.7(3)
N1 C5 H5 . . 123.1
N2 C5 H5 . . 123.1
C7 C6 N2 . . 132.8(3)
C7 C6 C4 . . 122.4(3)
N2 C6 C4 . . 104.8(3)
C6 C7 C8 . . 117.8(3)
C6 C7 H7 . . 121.1
C8 C7 H7 . . 121.1
C7 C8 C2 . . 120.1(3)
C7 C8 C9 . . 118.3(3)
C2 C8 C9 . . 121.6(3)
O4 C9 O3 . . 124.0(3)
O4 C9 C8 . . 118.5(3)
O3 C9 C8 . . 117.6(3)
O6 C10 O5 . . 124.5(3)
O6 C10 C11 . . 118.5(3)
O5 C10 C11 . . 116.8(3)
C12 C11 C17 . . 121.5(3)
C12 C11 C10 . . 115.1(3)
C17 C11 C10 . . 123.4(3)
C11 C12 C13 . . 118.9(3)
C11 C12 H12 . . 120.5
C13 C12 H12 . . 120.5
C12 C13 N3 . . 131.3(3)
C12 C13 C15 . . 119.3(3)
N3 C13 C15 . . 109.4(3)
N3 C14 N4 . . 114.0(3)
N3 C14 H14 . . 123
N4 C14 H14 . . 123
N4 C15 C16 . . 132.3(3)
N4 C15 C13 . . 105.4(3)
C16 C15 C13 . . 122.4(3)
C17 C16 C15 . . 118.3(3)
C17 C16 H16 . . 120.8
C15 C16 H16 . . 120.8
C16 C17 C11 . . 119.6(3)
C16 C17 C18 . . 119.3(3)
C11 C17 C18 . . 121.1(3)
O7 C18 O8 . . 123.3(3)
O7 C18 C17 . . 118.4(3)
O8 C18 C17 . . 118.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O1 . 2.075(2)
Co1 O81 . 2.088(2)
Co1 O83 . 2.089(2)
Co1 O82 . 2.103(2)
Co1 N1 3_667 2.114(3)
Co1 O84 . 2.152(2)
Co2 O88 . 2.059(2)
Co2 O5 . 2.090(2)
Co2 O87 . 2.104(2)
Co2 O86 . 2.118(2)
Co2 N3 3_756 2.133(3)
Co2 O85 . 2.133(2)
N1 C5 . 1.322(4)
N1 C4 . 1.391(4)
N1 Co1 3_667 2.114(3)
N2 C5 . 1.332(4)
N2 C6 . 1.383(4)
N2 H2 . 0.86
N3 C14 . 1.328(4)
N3 C13 . 1.395(4)
N3 Co2 3_756 2.133(3)
N4 C14 . 1.336(4)
N4 C15 . 1.383(4)
N4 H4 . 0.86
O1 C1 . 1.261(4)
O2 C1 . 1.258(4)
O3 C9 . 1.262(4)
O4 C9 . 1.248(4)
O5 C10 . 1.259(4)
O6 C10 . 1.254(4)
O7 C18 . 1.252(4)
O8 C18 . 1.260(4)
O81 H81A . 0.8597
O81 H81B . 0.8436
O82 H82A . 0.8483
O82 H82B . 0.8541
O83 H83A . 0.8276
O83 H83B . 0.8533
O84 H84A . 0.8491
O84 H84B . 0.8475
O85 H85A . 0.8492
O85 H85B . 0.8453
O86 H86A . 0.8289
O86 H86B . 0.8315
O87 H87A . 0.8418
O87 H87B . 0.8463
O88 H88A . 0.8427
O88 H88B . 0.8502
O91 H91A . 0.85
O91 H91B . 0.8579
O92 H92A . 0.8623
O92 H92B . 0.8503
O93 H93A . 0.859
O93 H93B . 0.8553
O94 O94' . 1.142(18)
O94 H94A . 0.8377
O94 H94B . 0.8405
O95 H95A . 0.8987
C1 C2 . 1.507(4)
C2 C3 . 1.386(4)
C2 C8 . 1.419(4)
C3 C4 . 1.392(4)
C3 H3 . 0.93
C4 C6 . 1.408(4)
C5 H5 . 0.93
C6 C7 . 1.381(4)
C7 C8 . 1.394(4)
C7 H7 . 0.93
C8 C9 . 1.512(4)
C10 C11 . 1.511(4)
C11 C12 . 1.380(4)
C11 C17 . 1.425(4)
C12 C13 . 1.390(4)
C12 H12 . 0.93
C13 C15 . 1.405(4)
C14 H14 . 0.93
C15 C16 . 1.387(4)
C16 C17 . 1.384(4)
C16 H16 . 0.93
C17 C18 . 1.510(4)
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
N2 H2 O94 4_566 0.86 1.96 2.779(4) 159
N4 H4 O93 . 0.86 1.84 2.673(4) 164
O81 H81A O3 2_656 0.86 1.84 2.683(3) 166
O81 H81B O85 1_465 0.84 2.05 2.883(3) 172
O82 H82A O3 . 0.85 2.14 2.974(3) 169
O82 H82B O4 2_656 0.85 1.84 2.691(3) 176
O83 H83A O95 2_646 0.83 2.05 2.812(4) 153
O83 H83B O6 2_656 0.85 1.96 2.721(3) 147
O84 H84A O2 . 0.85 1.8 2.616(3) 162
O84 H84B O4 1_565 0.85 1.88 2.708(3) 165
O85 H85A O92 2_736 0.85 2.02 2.850(4) 167
O85 H85B O7 2_746 0.85 1.82 2.649(3) 168
O86 H86A O8 2_746 0.83 1.88 2.711(3) 176
O86 H86B O7 . 0.83 2.03 2.859(3) 178
O87 H87A O6 . 0.84 1.85 2.642(3) 156
O87 H87B O8 1_545 0.85 1.86 2.689(3) 166
O88 H88A O91 2_746 0.84 1.98 2.813(3) 173
O88 H88B O3 2_746 0.85 1.9 2.732(3) 165
O91 H91A O95 . 0.85 1.99 2.836(4) 180
O91 H91B O84 . 0.86 1.98 2.837(3) 174
O92 H92A O91 . 0.86 2.05 2.813(4) 148
O92 H92B O87 1_565 0.85 2.34 3.089(4) 148
O93 H93A O2 4_575 0.86 2.07 2.844(3) 151
O93 H93A O88 3_766 0.86 2.6 3.045(4) 114
O93 H93B O5 3_766 0.86 1.95 2.788(3) 168
O94 H94A O2 4_575 0.84 2.1 2.889(4) 158
O94 H94A O93 . 0.84 2.62 3.180(5) 126
O94 H94B O6 1_565 0.84 2.04 2.873(4) 174
O95 H95A O1 2_656 0.9 2.07 2.910(4) 155
